USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 GLN : amide:sc= -0.399 K(o=-0.4,f=-1.6) USER MOD Single : A 12 ASN : amide:sc= -0.0646 X(o=-0.065,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 68:sc= 0.495 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.58 K(o=-0.58,f=-0.059) USER MOD Single : A 32 ASN : amide:sc= -0.365 K(o=-0.36,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.266 3.880 3.340 1.00 0.00 N ATOM 64 CA VAL A 5 4.719 2.500 3.462 1.00 0.00 C ATOM 65 C VAL A 5 5.949 2.402 4.358 1.00 0.00 C ATOM 66 O VAL A 5 6.318 1.316 4.804 1.00 0.00 O ATOM 67 CB VAL A 5 5.051 1.894 2.085 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.351 0.409 2.213 1.00 0.00 C ATOM 69 CG2 VAL A 5 3.908 2.133 1.109 1.00 0.00 C ATOM 0 HA VAL A 5 3.900 1.937 3.911 1.00 0.00 H new ATOM 0 HB VAL A 5 5.941 2.387 1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.583 -0.001 1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.204 0.266 2.877 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.481 -0.104 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.159 1.699 0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.000 1.667 1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.746 3.205 0.994 1.00 0.00 H new ATOM 79 N GLN A 6 6.578 3.543 4.616 1.00 0.00 N ATOM 80 CA GLN A 6 7.767 3.585 5.459 1.00 0.00 C ATOM 81 C GLN A 6 7.440 3.148 6.884 1.00 0.00 C ATOM 82 O GLN A 6 8.174 2.364 7.488 1.00 0.00 O ATOM 83 CB GLN A 6 8.361 4.995 5.469 1.00 0.00 C ATOM 84 CG GLN A 6 8.408 5.645 4.096 1.00 0.00 C ATOM 85 CD GLN A 6 9.046 4.753 3.049 1.00 0.00 C ATOM 86 OE1 GLN A 6 9.852 3.879 3.370 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.688 4.970 1.789 1.00 0.00 N ATOM 0 H GLN A 6 6.285 4.450 4.254 1.00 0.00 H new ATOM 0 HA GLN A 6 8.500 2.892 5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.774 5.623 6.139 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.371 4.952 5.876 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.395 5.898 3.783 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.965 6.580 4.160 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.016 5.706 1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.085 4.401 1.041 1.00 0.00 H new ATOM 96 N LEU A 7 6.336 3.660 7.415 1.00 0.00 N ATOM 97 CA LEU A 7 5.912 3.323 8.770 1.00 0.00 C ATOM 98 C LEU A 7 5.799 1.812 8.945 1.00 0.00 C ATOM 99 O LEU A 7 6.049 1.282 10.027 1.00 0.00 O ATOM 100 CB LEU A 7 4.569 3.986 9.085 1.00 0.00 C ATOM 101 CG LEU A 7 3.873 3.517 10.363 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.710 4.674 11.337 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.522 2.897 10.038 1.00 0.00 C ATOM 0 H LEU A 7 5.718 4.310 6.929 1.00 0.00 H new ATOM 0 HA LEU A 7 6.666 3.695 9.464 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.725 5.063 9.154 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.896 3.815 8.245 1.00 0.00 H new ATOM 0 HG LEU A 7 4.495 2.756 10.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.213 4.322 12.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.691 5.074 11.595 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.109 5.457 10.874 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.041 2.569 10.960 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.892 3.636 9.543 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.664 2.041 9.378 1.00 0.00 H new ATOM 115 N ALA A 8 5.423 1.123 7.872 1.00 0.00 N ATOM 116 CA ALA A 8 5.282 -0.327 7.906 1.00 0.00 C ATOM 117 C ALA A 8 6.537 -0.988 8.467 1.00 0.00 C ATOM 118 O ALA A 8 6.457 -1.994 9.172 1.00 0.00 O ATOM 119 CB ALA A 8 4.980 -0.861 6.513 1.00 0.00 C ATOM 0 H ALA A 8 5.211 1.546 6.969 1.00 0.00 H new ATOM 0 HA ALA A 8 4.449 -0.571 8.565 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.877 -1.945 6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.051 -0.422 6.148 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.795 -0.599 5.838 1.00 0.00 H new ATOM 125 N ILE A 9 7.693 -0.416 8.150 1.00 0.00 N ATOM 126 CA ILE A 9 8.964 -0.950 8.623 1.00 0.00 C ATOM 127 C ILE A 9 9.092 -0.805 10.136 1.00 0.00 C ATOM 128 O ILE A 9 9.750 -1.611 10.794 1.00 0.00 O ATOM 129 CB ILE A 9 10.157 -0.247 7.949 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.069 -0.392 6.428 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.469 -0.817 8.465 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.066 0.465 5.680 1.00 0.00 C ATOM 0 H ILE A 9 7.776 0.417 7.568 1.00 0.00 H new ATOM 0 HA ILE A 9 8.980 -2.007 8.358 1.00 0.00 H new ATOM 0 HB ILE A 9 10.122 0.814 8.197 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.228 -1.437 6.161 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.062 -0.130 6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.302 -0.310 7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.532 -0.667 9.543 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.515 -1.883 8.244 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.946 0.311 4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.894 1.515 5.917 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.078 0.188 5.975 1.00 0.00 H new ATOM 144 N PHE A 10 8.458 0.228 10.681 1.00 0.00 N ATOM 145 CA PHE A 10 8.500 0.479 12.117 1.00 0.00 C ATOM 146 C PHE A 10 7.477 -0.384 12.850 1.00 0.00 C ATOM 147 O PHE A 10 7.669 -0.741 14.012 1.00 0.00 O ATOM 148 CB PHE A 10 8.236 1.958 12.406 1.00 0.00 C ATOM 149 CG PHE A 10 8.695 2.394 13.768 1.00 0.00 C ATOM 150 CD1 PHE A 10 10.036 2.341 14.112 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.785 2.857 14.704 1.00 0.00 C ATOM 152 CE1 PHE A 10 10.460 2.741 15.365 1.00 0.00 C ATOM 153 CE2 PHE A 10 8.204 3.259 15.959 1.00 0.00 C ATOM 154 CZ PHE A 10 9.543 3.202 16.289 1.00 0.00 C ATOM 0 H PHE A 10 7.909 0.905 10.150 1.00 0.00 H new ATOM 0 HA PHE A 10 9.495 0.218 12.477 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.739 2.563 11.651 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.168 2.153 12.312 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.758 1.983 13.393 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.736 2.905 14.451 1.00 0.00 H new ATOM 0 HE1 PHE A 10 11.508 2.693 15.622 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.484 3.617 16.680 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.873 3.517 17.268 1.00 0.00 H new ATOM 164 N ALA A 11 6.389 -0.714 12.162 1.00 0.00 N ATOM 165 CA ALA A 11 5.336 -1.536 12.746 1.00 0.00 C ATOM 166 C ALA A 11 5.680 -3.019 12.651 1.00 0.00 C ATOM 167 O ALA A 11 5.469 -3.776 13.597 1.00 0.00 O ATOM 168 CB ALA A 11 4.007 -1.256 12.061 1.00 0.00 C ATOM 0 H ALA A 11 6.214 -0.425 11.200 1.00 0.00 H new ATOM 0 HA ALA A 11 5.250 -1.277 13.801 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.230 -1.877 12.507 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.748 -0.205 12.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.090 -1.486 10.999 1.00 0.00 H new ATOM 174 N ASN A 12 6.210 -3.426 11.503 1.00 0.00 N ATOM 175 CA ASN A 12 6.583 -4.819 11.284 1.00 0.00 C ATOM 176 C ASN A 12 7.706 -5.237 12.228 1.00 0.00 C ATOM 177 O ASN A 12 7.734 -6.367 12.713 1.00 0.00 O ATOM 178 CB ASN A 12 7.017 -5.031 9.832 1.00 0.00 C ATOM 179 CG ASN A 12 6.516 -6.345 9.265 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.304 -7.218 8.902 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.198 -6.491 9.186 1.00 0.00 N ATOM 0 H ASN A 12 6.391 -2.811 10.709 1.00 0.00 H new ATOM 0 HA ASN A 12 5.710 -5.439 11.490 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.645 -4.209 9.221 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.105 -5.004 9.773 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.802 -7.354 8.813 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.582 -5.741 9.499 1.00 0.00 H new ATOM 188 N MET A 13 8.629 -4.315 12.485 1.00 0.00 N ATOM 189 CA MET A 13 9.753 -4.588 13.373 1.00 0.00 C ATOM 190 C MET A 13 9.297 -4.638 14.828 1.00 0.00 C ATOM 191 O MET A 13 9.830 -5.407 15.630 1.00 0.00 O ATOM 192 CB MET A 13 10.835 -3.520 13.203 1.00 0.00 C ATOM 193 CG MET A 13 11.757 -3.392 14.404 1.00 0.00 C ATOM 194 SD MET A 13 13.108 -2.230 14.123 1.00 0.00 S ATOM 195 CE MET A 13 12.577 -0.845 15.126 1.00 0.00 C ATOM 0 H MET A 13 8.620 -3.374 12.091 1.00 0.00 H new ATOM 0 HA MET A 13 10.166 -5.561 13.106 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.431 -3.756 12.321 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.358 -2.558 13.017 1.00 0.00 H new ATOM 0 HG2 MET A 13 11.178 -3.068 15.269 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.170 -4.371 14.646 1.00 0.00 H new ATOM 0 HE1 MET A 13 13.311 -0.042 15.056 1.00 0.00 H new ATOM 0 HE2 MET A 13 11.612 -0.486 14.769 1.00 0.00 H new ATOM 0 HE3 MET A 13 12.484 -1.162 16.165 1.00 0.00 H new ATOM 205 N LEU A 14 8.309 -3.816 15.163 1.00 0.00 N ATOM 206 CA LEU A 14 7.781 -3.767 16.522 1.00 0.00 C ATOM 207 C LEU A 14 7.193 -5.115 16.926 1.00 0.00 C ATOM 208 O LEU A 14 6.999 -5.389 18.110 1.00 0.00 O ATOM 209 CB LEU A 14 6.715 -2.676 16.637 1.00 0.00 C ATOM 210 CG LEU A 14 6.734 -1.852 17.925 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.440 -2.735 19.128 1.00 0.00 C ATOM 212 CD2 LEU A 14 8.074 -1.151 18.090 1.00 0.00 C ATOM 0 H LEU A 14 7.857 -3.174 14.512 1.00 0.00 H new ATOM 0 HA LEU A 14 8.604 -3.534 17.198 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.827 -1.996 15.793 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.734 -3.143 16.542 1.00 0.00 H new ATOM 0 HG LEU A 14 5.955 -1.092 17.859 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.458 -2.131 20.035 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.456 -3.190 19.014 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.195 -3.518 19.198 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.069 -0.569 19.012 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.870 -1.894 18.134 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.244 -0.487 17.243 1.00 0.00 H new ATOM 224 N GLY A 15 6.912 -5.954 15.934 1.00 0.00 N ATOM 225 CA GLY A 15 6.351 -7.264 16.207 1.00 0.00 C ATOM 226 C GLY A 15 7.324 -8.386 15.905 1.00 0.00 C ATOM 227 O GLY A 15 7.392 -9.374 16.637 1.00 0.00 O ATOM 0 H GLY A 15 7.063 -5.750 14.946 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.054 -7.317 17.254 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.448 -7.400 15.612 1.00 0.00 H new ATOM 231 N VAL A 16 8.080 -8.237 14.822 1.00 0.00 N ATOM 232 CA VAL A 16 9.054 -9.246 14.424 1.00 0.00 C ATOM 233 C VAL A 16 9.980 -9.602 15.582 1.00 0.00 C ATOM 234 O VAL A 16 10.550 -10.693 15.621 1.00 0.00 O ATOM 235 CB VAL A 16 9.903 -8.767 13.231 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.147 -9.630 13.080 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.078 -8.778 11.953 1.00 0.00 C ATOM 0 H VAL A 16 8.036 -7.427 14.204 1.00 0.00 H new ATOM 0 HA VAL A 16 8.491 -10.131 14.127 1.00 0.00 H new ATOM 0 HB VAL A 16 10.222 -7.742 13.422 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.734 -9.277 12.232 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.746 -9.567 13.988 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.853 -10.666 12.911 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.693 -8.437 11.120 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.728 -9.791 11.755 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.221 -8.114 12.067 1.00 0.00 H new ATOM 247 N SER A 17 10.127 -8.675 16.523 1.00 0.00 N ATOM 248 CA SER A 17 10.986 -8.890 17.681 1.00 0.00 C ATOM 249 C SER A 17 10.449 -10.019 18.554 1.00 0.00 C ATOM 250 O SER A 17 11.150 -10.994 18.830 1.00 0.00 O ATOM 251 CB SER A 17 11.101 -7.605 18.503 1.00 0.00 C ATOM 252 OG SER A 17 11.276 -6.476 17.663 1.00 0.00 O ATOM 0 H SER A 17 9.662 -7.767 16.506 1.00 0.00 H new ATOM 0 HA SER A 17 11.975 -9.172 17.321 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.204 -7.476 19.109 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.942 -7.684 19.191 1.00 0.00 H new ATOM 0 HG SER A 17 10.458 -6.323 17.146 1.00 0.00 H new ATOM 258 N LEU A 18 9.201 -9.882 18.987 1.00 0.00 N ATOM 259 CA LEU A 18 8.568 -10.890 19.830 1.00 0.00 C ATOM 260 C LEU A 18 8.408 -12.207 19.076 1.00 0.00 C ATOM 261 O LEU A 18 8.360 -13.278 19.681 1.00 0.00 O ATOM 262 CB LEU A 18 7.202 -10.396 20.311 1.00 0.00 C ATOM 263 CG LEU A 18 7.133 -8.931 20.742 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.754 -8.601 21.291 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.207 -8.627 21.776 1.00 0.00 C ATOM 0 H LEU A 18 8.607 -9.082 18.768 1.00 0.00 H new ATOM 0 HA LEU A 18 9.210 -11.062 20.694 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.479 -10.553 19.511 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.888 -11.016 21.151 1.00 0.00 H new ATOM 0 HG LEU A 18 7.313 -8.306 19.867 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.724 -7.554 21.593 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.004 -8.779 20.521 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.545 -9.234 22.154 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.142 -7.580 22.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.059 -9.260 22.651 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.190 -8.823 21.348 1.00 0.00 H new ATOM 277 N PHE A 19 8.328 -12.119 17.753 1.00 0.00 N ATOM 278 CA PHE A 19 8.175 -13.304 16.916 1.00 0.00 C ATOM 279 C PHE A 19 9.505 -14.036 16.761 1.00 0.00 C ATOM 280 O PHE A 19 9.672 -15.155 17.248 1.00 0.00 O ATOM 281 CB PHE A 19 7.630 -12.916 15.540 1.00 0.00 C ATOM 282 CG PHE A 19 7.358 -14.094 14.649 1.00 0.00 C ATOM 283 CD1 PHE A 19 6.968 -15.310 15.186 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.493 -13.985 13.274 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.718 -16.396 14.368 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.245 -15.068 12.451 1.00 0.00 C ATOM 287 CZ PHE A 19 6.856 -16.274 12.999 1.00 0.00 C ATOM 0 H PHE A 19 8.366 -11.240 17.237 1.00 0.00 H new ATOM 0 HA PHE A 19 7.467 -13.974 17.404 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.709 -12.348 15.670 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.344 -12.256 15.048 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.858 -15.411 16.256 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.795 -13.043 12.840 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.415 -17.339 14.799 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.355 -14.971 11.381 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.660 -17.121 12.358 1.00 0.00 H new ATOM 297 N LEU A 20 10.449 -13.396 16.079 1.00 0.00 N ATOM 298 CA LEU A 20 11.765 -13.985 15.858 1.00 0.00 C ATOM 299 C LEU A 20 12.365 -14.485 17.169 1.00 0.00 C ATOM 300 O LEU A 20 13.085 -15.484 17.194 1.00 0.00 O ATOM 301 CB LEU A 20 12.701 -12.963 15.212 1.00 0.00 C ATOM 302 CG LEU A 20 13.346 -11.951 16.160 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.663 -12.488 16.699 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.560 -10.620 15.454 1.00 0.00 C ATOM 0 H LEU A 20 10.327 -12.470 15.670 1.00 0.00 H new ATOM 0 HA LEU A 20 11.647 -14.835 15.186 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.494 -13.503 14.694 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.141 -12.415 14.454 1.00 0.00 H new ATOM 0 HG LEU A 20 12.672 -11.789 17.001 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.107 -11.754 17.372 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.483 -13.416 17.242 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.344 -12.680 15.870 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.020 -9.912 16.144 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.214 -10.765 14.594 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.600 -10.228 15.118 1.00 0.00 H new ATOM 316 N LEU A 21 12.063 -13.784 18.256 1.00 0.00 N ATOM 317 CA LEU A 21 12.571 -14.157 19.572 1.00 0.00 C ATOM 318 C LEU A 21 12.040 -15.524 19.993 1.00 0.00 C ATOM 319 O LEU A 21 12.804 -16.401 20.395 1.00 0.00 O ATOM 320 CB LEU A 21 12.179 -13.104 20.609 1.00 0.00 C ATOM 321 CG LEU A 21 13.125 -11.910 20.745 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.531 -10.860 21.670 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.486 -12.364 21.254 1.00 0.00 C ATOM 0 H LEU A 21 11.469 -12.955 18.253 1.00 0.00 H new ATOM 0 HA LEU A 21 13.658 -14.212 19.512 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.187 -12.729 20.359 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.100 -13.592 21.581 1.00 0.00 H new ATOM 0 HG LEU A 21 13.258 -11.462 19.760 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.219 -10.018 21.754 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.581 -10.513 21.264 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.367 -11.295 22.656 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.147 -11.502 21.345 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.370 -12.837 22.229 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.917 -13.079 20.553 1.00 0.00 H new ATOM 335 N VAL A 22 10.726 -15.698 19.896 1.00 0.00 N ATOM 336 CA VAL A 22 10.093 -16.959 20.263 1.00 0.00 C ATOM 337 C VAL A 22 10.511 -18.080 19.318 1.00 0.00 C ATOM 338 O VAL A 22 10.837 -19.184 19.754 1.00 0.00 O ATOM 339 CB VAL A 22 8.557 -16.840 20.252 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.916 -18.165 20.635 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.103 -15.729 21.186 1.00 0.00 C ATOM 0 H VAL A 22 10.079 -14.982 19.566 1.00 0.00 H new ATOM 0 HA VAL A 22 10.425 -17.197 21.274 1.00 0.00 H new ATOM 0 HB VAL A 22 8.236 -16.588 19.241 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.831 -18.062 20.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.216 -18.934 19.923 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.241 -18.451 21.635 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.015 -15.659 21.166 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.434 -15.949 22.201 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.534 -14.782 20.861 1.00 0.00 H new ATOM 351 N VAL A 23 10.501 -17.788 18.021 1.00 0.00 N ATOM 352 CA VAL A 23 10.881 -18.771 17.014 1.00 0.00 C ATOM 353 C VAL A 23 12.275 -19.324 17.284 1.00 0.00 C ATOM 354 O VAL A 23 12.473 -20.539 17.344 1.00 0.00 O ATOM 355 CB VAL A 23 10.847 -18.165 15.598 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.064 -19.246 14.549 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.532 -17.438 15.362 1.00 0.00 C ATOM 0 H VAL A 23 10.234 -16.879 17.643 1.00 0.00 H new ATOM 0 HA VAL A 23 10.154 -19.581 17.073 1.00 0.00 H new ATOM 0 HB VAL A 23 11.657 -17.441 15.512 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.037 -18.799 13.555 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.033 -19.718 14.708 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.277 -19.996 14.631 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.525 -17.016 14.357 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.704 -18.140 15.467 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.423 -16.637 16.093 1.00 0.00 H new ATOM 367 N LEU A 24 13.240 -18.426 17.448 1.00 0.00 N ATOM 368 CA LEU A 24 14.619 -18.824 17.714 1.00 0.00 C ATOM 369 C LEU A 24 14.746 -19.460 19.094 1.00 0.00 C ATOM 370 O LEU A 24 15.643 -20.268 19.337 1.00 0.00 O ATOM 371 CB LEU A 24 15.549 -17.614 17.610 1.00 0.00 C ATOM 372 CG LEU A 24 16.738 -17.761 16.661 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.666 -16.725 15.550 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.048 -17.636 17.424 1.00 0.00 C ATOM 0 H LEU A 24 13.094 -17.418 17.402 1.00 0.00 H new ATOM 0 HA LEU A 24 14.908 -19.562 16.966 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.960 -16.754 17.291 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.930 -17.387 18.606 1.00 0.00 H new ATOM 0 HG LEU A 24 16.697 -18.752 16.209 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.521 -16.845 14.884 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.744 -16.861 14.985 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.682 -15.725 15.983 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.884 -17.743 16.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.098 -16.659 17.904 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.103 -18.416 18.183 1.00 0.00 H new ATOM 386 N TYR A 25 13.841 -19.092 19.995 1.00 0.00 N ATOM 387 CA TYR A 25 13.852 -19.627 21.351 1.00 0.00 C ATOM 388 C TYR A 25 13.417 -21.089 21.364 1.00 0.00 C ATOM 389 O TYR A 25 14.093 -21.945 21.936 1.00 0.00 O ATOM 390 CB TYR A 25 12.933 -18.802 22.254 1.00 0.00 C ATOM 391 CG TYR A 25 12.981 -19.216 23.708 1.00 0.00 C ATOM 392 CD1 TYR A 25 12.150 -20.217 24.194 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.860 -18.606 24.594 1.00 0.00 C ATOM 394 CE1 TYR A 25 12.191 -20.597 25.521 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.909 -18.981 25.923 1.00 0.00 C ATOM 396 CZ TYR A 25 13.072 -19.976 26.382 1.00 0.00 C ATOM 397 OH TYR A 25 13.117 -20.353 27.705 1.00 0.00 O ATOM 0 H TYR A 25 13.091 -18.426 19.810 1.00 0.00 H new ATOM 0 HA TYR A 25 14.872 -19.567 21.730 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.209 -17.750 22.175 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.908 -18.891 21.893 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.460 -20.707 23.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.516 -17.825 24.238 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.537 -21.376 25.883 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.599 -18.497 26.599 1.00 0.00 H new ATOM 0 HH TYR A 25 13.791 -19.819 28.175 1.00 0.00 H new ATOM 407 N HIS A 26 12.283 -21.368 20.729 1.00 0.00 N ATOM 408 CA HIS A 26 11.758 -22.727 20.665 1.00 0.00 C ATOM 409 C HIS A 26 12.718 -23.647 19.918 1.00 0.00 C ATOM 410 O HIS A 26 12.886 -24.812 20.280 1.00 0.00 O ATOM 411 CB HIS A 26 10.390 -22.736 19.982 1.00 0.00 C ATOM 412 CG HIS A 26 9.242 -22.825 20.941 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.525 -21.725 21.361 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.687 -23.893 21.560 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.580 -22.111 22.199 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.657 -23.423 22.337 1.00 0.00 N ATOM 0 H HIS A 26 11.711 -20.672 20.252 1.00 0.00 H new ATOM 0 HA HIS A 26 11.650 -23.096 21.685 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.285 -21.830 19.385 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.343 -23.579 19.292 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.997 -24.923 21.461 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.866 -21.465 22.688 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.050 -23.994 22.925 1.00 0.00 H new ATOM 424 N TYR A 27 13.345 -23.117 18.873 1.00 0.00 N ATOM 425 CA TYR A 27 14.286 -23.891 18.073 1.00 0.00 C ATOM 426 C TYR A 27 15.517 -24.268 18.892 1.00 0.00 C ATOM 427 O TYR A 27 15.837 -25.447 19.046 1.00 0.00 O ATOM 428 CB TYR A 27 14.708 -23.098 16.835 1.00 0.00 C ATOM 429 CG TYR A 27 15.938 -23.652 16.151 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.833 -24.654 15.194 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.204 -23.173 16.463 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.954 -25.163 14.568 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.331 -23.676 15.840 1.00 0.00 C ATOM 434 CZ TYR A 27 18.200 -24.671 14.893 1.00 0.00 C ATOM 435 OH TYR A 27 19.320 -25.174 14.272 1.00 0.00 O ATOM 0 H TYR A 27 13.218 -22.154 18.561 1.00 0.00 H new ATOM 0 HA TYR A 27 13.787 -24.807 17.758 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.882 -23.084 16.124 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.898 -22.064 17.123 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.859 -25.041 14.935 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.310 -22.395 17.204 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.855 -25.943 13.827 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.308 -23.292 16.093 1.00 0.00 H new ATOM 0 HH TYR A 27 20.117 -24.718 14.615 1.00 0.00 H new ATOM 445 N VAL A 28 16.203 -23.258 19.417 1.00 0.00 N ATOM 446 CA VAL A 28 17.397 -23.481 20.222 1.00 0.00 C ATOM 447 C VAL A 28 17.068 -24.265 21.488 1.00 0.00 C ATOM 448 O VAL A 28 17.877 -25.059 21.967 1.00 0.00 O ATOM 449 CB VAL A 28 18.067 -22.151 20.615 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.242 -22.399 21.548 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.511 -21.392 19.374 1.00 0.00 C ATOM 0 H VAL A 28 15.952 -22.277 19.299 1.00 0.00 H new ATOM 0 HA VAL A 28 18.088 -24.059 19.609 1.00 0.00 H new ATOM 0 HB VAL A 28 17.337 -21.539 21.145 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.702 -21.448 21.814 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.890 -22.898 22.451 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.977 -23.030 21.048 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.982 -20.455 19.670 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.225 -21.996 18.814 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.645 -21.180 18.747 1.00 0.00 H new ATOM 461 N ALA A 29 15.874 -24.037 22.025 1.00 0.00 N ATOM 462 CA ALA A 29 15.436 -24.724 23.233 1.00 0.00 C ATOM 463 C ALA A 29 15.216 -26.210 22.972 1.00 0.00 C ATOM 464 O ALA A 29 15.421 -27.043 23.854 1.00 0.00 O ATOM 465 CB ALA A 29 14.163 -24.087 23.771 1.00 0.00 C ATOM 0 H ALA A 29 15.193 -23.381 21.642 1.00 0.00 H new ATOM 0 HA ALA A 29 16.223 -24.626 23.981 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.847 -24.611 24.673 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.352 -23.040 24.006 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.377 -24.154 23.019 1.00 0.00 H new ATOM 471 N VAL A 30 14.797 -26.536 21.753 1.00 0.00 N ATOM 472 CA VAL A 30 14.550 -27.922 21.375 1.00 0.00 C ATOM 473 C VAL A 30 15.800 -28.560 20.778 1.00 0.00 C ATOM 474 O VAL A 30 15.956 -29.780 20.799 1.00 0.00 O ATOM 475 CB VAL A 30 13.397 -28.030 20.359 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.229 -29.468 19.892 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.105 -27.502 20.963 1.00 0.00 C ATOM 0 H VAL A 30 14.622 -25.859 21.011 1.00 0.00 H new ATOM 0 HA VAL A 30 14.273 -28.454 22.285 1.00 0.00 H new ATOM 0 HB VAL A 30 13.642 -27.418 19.491 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.410 -29.524 19.175 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.150 -29.807 19.418 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.006 -30.105 20.748 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.301 -27.586 20.232 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.852 -28.085 21.849 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.234 -26.456 21.242 1.00 0.00 H new ATOM 487 N ASN A 31 16.688 -27.726 20.247 1.00 0.00 N ATOM 488 CA ASN A 31 17.925 -28.209 19.644 1.00 0.00 C ATOM 489 C ASN A 31 19.056 -28.234 20.669 1.00 0.00 C ATOM 490 O ASN A 31 20.081 -28.881 20.461 1.00 0.00 O ATOM 491 CB ASN A 31 18.316 -27.327 18.457 1.00 0.00 C ATOM 492 CG ASN A 31 18.034 -27.993 17.124 1.00 0.00 C ATOM 493 OD1 ASN A 31 18.780 -28.868 16.685 1.00 0.00 O ATOM 494 ND2 ASN A 31 16.953 -27.579 16.474 1.00 0.00 N ATOM 0 H ASN A 31 16.574 -26.713 20.222 1.00 0.00 H new ATOM 0 HA ASN A 31 17.756 -29.226 19.291 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.770 -26.385 18.512 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.377 -27.085 18.522 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.712 -27.989 15.572 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.364 -26.851 16.877 1.00 0.00 H new ATOM 501 N ASN A 32 18.860 -27.524 21.775 1.00 0.00 N ATOM 502 CA ASN A 32 19.863 -27.465 22.832 1.00 0.00 C ATOM 503 C ASN A 32 20.042 -28.830 23.489 1.00 0.00 C ATOM 504 O ASN A 32 19.135 -29.663 23.506 1.00 0.00 O ATOM 505 CB ASN A 32 19.464 -26.429 23.885 1.00 0.00 C ATOM 506 CG ASN A 32 20.245 -25.136 23.749 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.901 -24.898 22.735 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.178 -24.293 24.773 1.00 0.00 N ATOM 0 H ASN A 32 18.017 -26.982 21.963 1.00 0.00 H new ATOM 0 HA ASN A 32 20.811 -27.170 22.382 1.00 0.00 H new ATOM 0 HB2 ASN A 32 18.398 -26.218 23.797 1.00 0.00 H new ATOM 0 HB3 ASN A 32 19.626 -26.845 24.879 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.683 -23.407 24.738 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.622 -24.531 25.594 1.00 0.00 H new