USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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= -0.14 X(o=-0.14,f=-0.032) USER MOD Single : A 12 ASN : amide:sc= -0.0614 X(o=-0.061,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 75:sc= 0.131 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0912 X(o=-0.091,f=-0.0079) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.126 F(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.219 F(o=-1.5,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.308 3.431 3.095 1.00 0.00 N ATOM 64 CA VAL A 5 4.896 2.107 3.259 1.00 0.00 C ATOM 65 C VAL A 5 6.056 2.139 4.247 1.00 0.00 C ATOM 66 O VAL A 5 6.503 1.098 4.728 1.00 0.00 O ATOM 67 CB VAL A 5 5.396 1.544 1.915 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.831 0.095 2.071 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.318 1.674 0.849 1.00 0.00 C ATOM 0 HA VAL A 5 4.111 1.458 3.646 1.00 0.00 H new ATOM 0 HB VAL A 5 6.261 2.125 1.597 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.181 -0.285 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.638 0.034 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.986 -0.504 2.412 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.688 1.271 -0.094 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.432 1.119 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.060 2.725 0.718 1.00 0.00 H new ATOM 79 N GLN A 6 6.538 3.341 4.546 1.00 0.00 N ATOM 80 CA GLN A 6 7.647 3.508 5.478 1.00 0.00 C ATOM 81 C GLN A 6 7.258 3.044 6.877 1.00 0.00 C ATOM 82 O GLN A 6 8.021 2.346 7.546 1.00 0.00 O ATOM 83 CB GLN A 6 8.091 4.972 5.518 1.00 0.00 C ATOM 84 CG GLN A 6 8.175 5.620 4.145 1.00 0.00 C ATOM 85 CD GLN A 6 8.982 4.798 3.160 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.211 4.761 3.225 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.294 4.131 2.241 1.00 0.00 N ATOM 0 H GLN A 6 6.178 4.213 4.157 1.00 0.00 H new ATOM 0 HA GLN A 6 8.477 2.893 5.130 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.393 5.538 6.136 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.067 5.034 6.000 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.168 5.764 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.624 6.609 4.241 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.276 4.190 2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.784 3.560 1.552 1.00 0.00 H new ATOM 96 N LEU A 7 6.066 3.437 7.315 1.00 0.00 N ATOM 97 CA LEU A 7 5.575 3.061 8.636 1.00 0.00 C ATOM 98 C LEU A 7 5.604 1.547 8.818 1.00 0.00 C ATOM 99 O LEU A 7 5.823 1.048 9.921 1.00 0.00 O ATOM 100 CB LEU A 7 4.151 3.583 8.840 1.00 0.00 C ATOM 101 CG LEU A 7 3.409 3.049 10.065 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.053 4.185 11.011 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.159 2.292 9.643 1.00 0.00 C ATOM 0 H LEU A 7 5.423 4.015 6.775 1.00 0.00 H new ATOM 0 HA LEU A 7 6.231 3.510 9.381 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.191 4.670 8.910 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.566 3.341 7.952 1.00 0.00 H new ATOM 0 HG LEU A 7 4.067 2.358 10.592 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.525 3.785 11.877 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.965 4.684 11.340 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.413 4.901 10.495 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.643 1.919 10.528 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.497 2.961 9.092 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.439 1.453 9.006 1.00 0.00 H new ATOM 115 N ALA A 8 5.384 0.821 7.726 1.00 0.00 N ATOM 116 CA ALA A 8 5.389 -0.636 7.764 1.00 0.00 C ATOM 117 C ALA A 8 6.658 -1.164 8.426 1.00 0.00 C ATOM 118 O ALA A 8 6.627 -2.172 9.133 1.00 0.00 O ATOM 119 CB ALA A 8 5.250 -1.201 6.359 1.00 0.00 C ATOM 0 H ALA A 8 5.200 1.218 6.805 1.00 0.00 H new ATOM 0 HA ALA A 8 4.537 -0.962 8.361 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.255 -2.290 6.403 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.312 -0.860 5.921 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.083 -0.858 5.745 1.00 0.00 H new ATOM 125 N ILE A 9 7.771 -0.477 8.192 1.00 0.00 N ATOM 126 CA ILE A 9 9.050 -0.877 8.766 1.00 0.00 C ATOM 127 C ILE A 9 9.046 -0.716 10.282 1.00 0.00 C ATOM 128 O ILE A 9 9.730 -1.449 10.997 1.00 0.00 O ATOM 129 CB ILE A 9 10.212 -0.056 8.177 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.234 -0.183 6.652 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.536 -0.512 8.771 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.166 0.799 5.978 1.00 0.00 C ATOM 0 H ILE A 9 7.813 0.359 7.609 1.00 0.00 H new ATOM 0 HA ILE A 9 9.194 -1.928 8.515 1.00 0.00 H new ATOM 0 HB ILE A 9 10.063 0.993 8.433 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.532 -1.197 6.384 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.224 -0.035 6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.348 0.077 8.345 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.516 -0.375 9.852 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.694 -1.566 8.542 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.131 0.652 4.899 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.856 1.817 6.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.184 0.637 6.333 1.00 0.00 H new ATOM 144 N PHE A 10 8.269 0.246 10.768 1.00 0.00 N ATOM 145 CA PHE A 10 8.174 0.503 12.200 1.00 0.00 C ATOM 146 C PHE A 10 7.192 -0.459 12.862 1.00 0.00 C ATOM 147 O PHE A 10 7.330 -0.793 14.038 1.00 0.00 O ATOM 148 CB PHE A 10 7.740 1.948 12.454 1.00 0.00 C ATOM 149 CG PHE A 10 7.883 2.375 13.887 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.125 2.709 14.403 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.776 2.442 14.717 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.260 3.101 15.721 1.00 0.00 C ATOM 153 CE2 PHE A 10 6.905 2.834 16.037 1.00 0.00 C ATOM 154 CZ PHE A 10 8.148 3.165 16.539 1.00 0.00 C ATOM 0 H PHE A 10 7.696 0.861 10.191 1.00 0.00 H new ATOM 0 HA PHE A 10 9.160 0.346 12.637 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.332 2.612 11.825 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.700 2.065 12.151 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.997 2.662 13.768 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.801 2.185 14.329 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.234 3.357 16.112 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.034 2.881 16.674 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.251 3.473 17.569 1.00 0.00 H new ATOM 164 N ALA A 11 6.199 -0.900 12.096 1.00 0.00 N ATOM 165 CA ALA A 11 5.193 -1.824 12.606 1.00 0.00 C ATOM 166 C ALA A 11 5.694 -3.264 12.552 1.00 0.00 C ATOM 167 O ALA A 11 5.489 -4.037 13.487 1.00 0.00 O ATOM 168 CB ALA A 11 3.899 -1.683 11.819 1.00 0.00 C ATOM 0 H ALA A 11 6.070 -0.632 11.120 1.00 0.00 H new ATOM 0 HA ALA A 11 4.999 -1.573 13.649 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.157 -2.379 12.211 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.525 -0.663 11.913 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.086 -1.906 10.768 1.00 0.00 H new ATOM 174 N ASN A 12 6.350 -3.617 11.452 1.00 0.00 N ATOM 175 CA ASN A 12 6.878 -4.964 11.276 1.00 0.00 C ATOM 176 C ASN A 12 7.962 -5.263 12.307 1.00 0.00 C ATOM 177 O ASN A 12 8.068 -6.383 12.805 1.00 0.00 O ATOM 178 CB ASN A 12 7.442 -5.133 9.863 1.00 0.00 C ATOM 179 CG ASN A 12 7.122 -6.493 9.272 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.021 -7.283 8.982 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.837 -6.772 9.091 1.00 0.00 N ATOM 0 H ASN A 12 6.529 -2.988 10.669 1.00 0.00 H new ATOM 0 HA ASN A 12 6.060 -5.669 11.420 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.036 -4.354 9.217 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.523 -4.996 9.887 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.561 -7.671 8.697 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.126 -6.087 9.346 1.00 0.00 H new ATOM 188 N MET A 13 8.765 -4.251 12.623 1.00 0.00 N ATOM 189 CA MET A 13 9.840 -4.405 13.597 1.00 0.00 C ATOM 190 C MET A 13 9.281 -4.506 15.012 1.00 0.00 C ATOM 191 O MET A 13 9.824 -5.221 15.856 1.00 0.00 O ATOM 192 CB MET A 13 10.813 -3.228 13.503 1.00 0.00 C ATOM 193 CG MET A 13 11.619 -3.005 14.772 1.00 0.00 C ATOM 194 SD MET A 13 12.858 -1.707 14.589 1.00 0.00 S ATOM 195 CE MET A 13 14.201 -2.625 13.839 1.00 0.00 C ATOM 0 H MET A 13 8.692 -3.317 12.219 1.00 0.00 H new ATOM 0 HA MET A 13 10.374 -5.328 13.370 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.498 -3.398 12.672 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.253 -2.321 13.274 1.00 0.00 H new ATOM 0 HG2 MET A 13 10.943 -2.744 15.586 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.112 -3.936 15.053 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.044 -1.957 13.663 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.509 -3.430 14.506 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.868 -3.047 12.891 1.00 0.00 H new ATOM 205 N LEU A 14 8.192 -3.788 15.267 1.00 0.00 N ATOM 206 CA LEU A 14 7.560 -3.797 16.581 1.00 0.00 C ATOM 207 C LEU A 14 7.084 -5.200 16.947 1.00 0.00 C ATOM 208 O LEU A 14 6.830 -5.496 18.113 1.00 0.00 O ATOM 209 CB LEU A 14 6.381 -2.823 16.608 1.00 0.00 C ATOM 210 CG LEU A 14 6.207 -2.015 17.895 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.795 -0.622 17.735 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.736 -1.934 18.279 1.00 0.00 C ATOM 0 H LEU A 14 7.729 -3.192 14.581 1.00 0.00 H new ATOM 0 HA LEU A 14 8.301 -3.482 17.316 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.492 -2.126 15.777 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.465 -3.387 16.430 1.00 0.00 H new ATOM 0 HG LEU A 14 6.744 -2.524 18.696 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.662 -0.062 18.661 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.858 -0.700 17.508 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.287 -0.104 16.921 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.631 -1.356 19.197 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.177 -1.449 17.479 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.345 -2.939 18.437 1.00 0.00 H new ATOM 224 N GLY A 15 6.967 -6.061 15.940 1.00 0.00 N ATOM 225 CA GLY A 15 6.524 -7.422 16.176 1.00 0.00 C ATOM 226 C GLY A 15 7.628 -8.437 15.956 1.00 0.00 C ATOM 227 O GLY A 15 7.722 -9.430 16.679 1.00 0.00 O ATOM 0 H GLY A 15 7.171 -5.840 14.965 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.154 -7.508 17.197 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.689 -7.649 15.514 1.00 0.00 H new ATOM 231 N VAL A 16 8.465 -8.191 14.954 1.00 0.00 N ATOM 232 CA VAL A 16 9.568 -9.092 14.640 1.00 0.00 C ATOM 233 C VAL A 16 10.393 -9.404 15.884 1.00 0.00 C ATOM 234 O VAL A 16 11.033 -10.452 15.969 1.00 0.00 O ATOM 235 CB VAL A 16 10.491 -8.494 13.562 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.830 -9.215 13.546 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.825 -8.559 12.196 1.00 0.00 C ATOM 0 H VAL A 16 8.401 -7.375 14.345 1.00 0.00 H new ATOM 0 HA VAL A 16 9.127 -10.013 14.260 1.00 0.00 H new ATOM 0 HB VAL A 16 10.672 -7.447 13.803 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.469 -8.779 12.778 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.310 -9.112 14.519 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.672 -10.271 13.329 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.491 -8.132 11.446 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.613 -9.598 11.944 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.894 -7.993 12.218 1.00 0.00 H new ATOM 247 N SER A 17 10.374 -8.487 16.846 1.00 0.00 N ATOM 248 CA SER A 17 11.123 -8.663 18.085 1.00 0.00 C ATOM 249 C SER A 17 10.529 -9.791 18.924 1.00 0.00 C ATOM 250 O SER A 17 11.230 -10.724 19.317 1.00 0.00 O ATOM 251 CB SER A 17 11.131 -7.362 18.890 1.00 0.00 C ATOM 252 OG SER A 17 11.733 -6.311 18.155 1.00 0.00 O ATOM 0 H SER A 17 9.848 -7.615 16.791 1.00 0.00 H new ATOM 0 HA SER A 17 12.148 -8.928 17.826 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.110 -7.087 19.153 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.671 -7.512 19.825 1.00 0.00 H new ATOM 0 HG SER A 17 11.116 -6.005 17.458 1.00 0.00 H new ATOM 258 N LEU A 18 9.232 -9.697 19.195 1.00 0.00 N ATOM 259 CA LEU A 18 8.541 -10.708 19.987 1.00 0.00 C ATOM 260 C LEU A 18 8.334 -11.986 19.179 1.00 0.00 C ATOM 261 O LEU A 18 8.001 -13.035 19.731 1.00 0.00 O ATOM 262 CB LEU A 18 7.192 -10.173 20.470 1.00 0.00 C ATOM 263 CG LEU A 18 7.155 -8.692 20.851 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.775 -8.306 21.361 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.217 -8.384 21.896 1.00 0.00 C ATOM 0 H LEU A 18 8.638 -8.931 18.878 1.00 0.00 H new ATOM 0 HA LEU A 18 9.162 -10.943 20.851 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.454 -10.345 19.686 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.880 -10.758 21.335 1.00 0.00 H new ATOM 0 HG LEU A 18 7.368 -8.102 19.960 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.768 -7.249 21.627 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.035 -8.489 20.582 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.532 -8.903 22.240 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.176 -7.326 22.155 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.034 -8.983 22.788 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.202 -8.622 21.495 1.00 0.00 H new ATOM 277 N PHE A 19 8.536 -11.890 17.869 1.00 0.00 N ATOM 278 CA PHE A 19 8.373 -13.038 16.985 1.00 0.00 C ATOM 279 C PHE A 19 9.685 -13.804 16.840 1.00 0.00 C ATOM 280 O PHE A 19 9.795 -14.956 17.264 1.00 0.00 O ATOM 281 CB PHE A 19 7.880 -12.584 15.610 1.00 0.00 C ATOM 282 CG PHE A 19 7.602 -13.719 14.667 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.170 -14.945 15.147 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.772 -13.561 13.301 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.914 -15.992 14.281 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.518 -14.604 12.431 1.00 0.00 C ATOM 287 CZ PHE A 19 7.087 -15.821 12.922 1.00 0.00 C ATOM 0 H PHE A 19 8.813 -11.029 17.396 1.00 0.00 H new ATOM 0 HA PHE A 19 7.632 -13.703 17.428 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.971 -11.995 15.735 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.627 -11.927 15.164 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.032 -15.084 16.209 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.107 -12.611 12.912 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.579 -16.943 14.667 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.656 -14.468 11.369 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.886 -16.637 12.244 1.00 0.00 H new ATOM 297 N LEU A 20 10.677 -13.157 16.239 1.00 0.00 N ATOM 298 CA LEU A 20 11.982 -13.776 16.037 1.00 0.00 C ATOM 299 C LEU A 20 12.524 -14.344 17.345 1.00 0.00 C ATOM 300 O LEU A 20 13.178 -15.388 17.357 1.00 0.00 O ATOM 301 CB LEU A 20 12.968 -12.757 15.463 1.00 0.00 C ATOM 302 CG LEU A 20 14.451 -13.101 15.611 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.231 -12.635 14.392 1.00 0.00 C ATOM 304 CD2 LEU A 20 15.019 -12.480 16.879 1.00 0.00 C ATOM 0 H LEU A 20 10.603 -12.204 15.883 1.00 0.00 H new ATOM 0 HA LEU A 20 11.862 -14.596 15.329 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.750 -12.627 14.403 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.789 -11.796 15.945 1.00 0.00 H new ATOM 0 HG LEU A 20 14.547 -14.184 15.686 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.284 -12.888 14.515 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.841 -13.127 13.501 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.128 -11.555 14.285 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.075 -12.735 16.968 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.910 -11.396 16.834 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.479 -12.863 17.745 1.00 0.00 H new ATOM 316 N LEU A 21 12.245 -13.652 18.444 1.00 0.00 N ATOM 317 CA LEU A 21 12.703 -14.089 19.759 1.00 0.00 C ATOM 318 C LEU A 21 12.102 -15.443 20.123 1.00 0.00 C ATOM 319 O LEU A 21 12.810 -16.353 20.554 1.00 0.00 O ATOM 320 CB LEU A 21 12.331 -13.052 20.820 1.00 0.00 C ATOM 321 CG LEU A 21 13.300 -11.880 20.982 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.780 -10.897 22.019 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.684 -12.382 21.367 1.00 0.00 C ATOM 0 H LEU A 21 11.705 -12.787 18.451 1.00 0.00 H new ATOM 0 HA LEU A 21 13.788 -14.191 19.723 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.346 -12.652 20.579 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.243 -13.560 21.780 1.00 0.00 H new ATOM 0 HG LEU A 21 13.376 -11.362 20.026 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.483 -10.070 22.121 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.810 -10.513 21.702 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.674 -11.403 22.979 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.361 -11.535 21.478 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.625 -12.925 22.310 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.059 -13.046 20.589 1.00 0.00 H new ATOM 335 N VAL A 22 10.790 -15.570 19.944 1.00 0.00 N ATOM 336 CA VAL A 22 10.094 -16.814 20.250 1.00 0.00 C ATOM 337 C VAL A 22 10.509 -17.926 19.293 1.00 0.00 C ATOM 338 O VAL A 22 10.793 -19.047 19.713 1.00 0.00 O ATOM 339 CB VAL A 22 8.566 -16.634 20.179 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.859 -17.950 20.465 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.112 -15.553 21.149 1.00 0.00 C ATOM 0 H VAL A 22 10.189 -14.827 19.589 1.00 0.00 H new ATOM 0 HA VAL A 22 10.373 -17.091 21.267 1.00 0.00 H new ATOM 0 HB VAL A 22 8.301 -16.319 19.170 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.780 -17.803 20.410 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.162 -18.693 19.728 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.128 -18.298 21.462 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.030 -15.439 21.086 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.388 -15.836 22.165 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.592 -14.609 20.892 1.00 0.00 H new ATOM 351 N VAL A 23 10.542 -17.607 18.003 1.00 0.00 N ATOM 352 CA VAL A 23 10.924 -18.578 16.985 1.00 0.00 C ATOM 353 C VAL A 23 12.294 -19.177 17.283 1.00 0.00 C ATOM 354 O VAL A 23 12.458 -20.397 17.306 1.00 0.00 O ATOM 355 CB VAL A 23 10.949 -17.941 15.583 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.171 -19.004 14.517 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.660 -17.175 15.323 1.00 0.00 C ATOM 0 H VAL A 23 10.309 -16.683 17.638 1.00 0.00 H new ATOM 0 HA VAL A 23 10.173 -19.368 17.004 1.00 0.00 H new ATOM 0 HB VAL A 23 11.779 -17.236 15.538 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.186 -18.535 13.533 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.123 -19.504 14.695 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.364 -19.735 14.558 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.695 -16.731 14.328 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.812 -17.857 15.387 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.548 -16.387 16.068 1.00 0.00 H new ATOM 367 N LEU A 24 13.275 -18.311 17.511 1.00 0.00 N ATOM 368 CA LEU A 24 14.633 -18.754 17.809 1.00 0.00 C ATOM 369 C LEU A 24 14.697 -19.431 19.175 1.00 0.00 C ATOM 370 O LEU A 24 15.578 -20.252 19.431 1.00 0.00 O ATOM 371 CB LEU A 24 15.597 -17.568 17.770 1.00 0.00 C ATOM 372 CG LEU A 24 16.796 -17.708 16.830 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.744 -16.652 15.737 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.099 -17.608 17.610 1.00 0.00 C ATOM 0 H LEU A 24 13.156 -17.298 17.495 1.00 0.00 H new ATOM 0 HA LEU A 24 14.927 -19.479 17.050 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.036 -16.679 17.481 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.970 -17.396 18.779 1.00 0.00 H new ATOM 0 HG LEU A 24 16.752 -18.690 16.359 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.605 -16.767 15.078 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.827 -16.771 15.160 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.763 -15.660 16.188 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.941 -17.710 16.926 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.151 -16.640 18.109 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.139 -18.403 18.355 1.00 0.00 H new ATOM 386 N TYR A 25 13.758 -19.083 20.047 1.00 0.00 N ATOM 387 CA TYR A 25 13.708 -19.657 21.386 1.00 0.00 C ATOM 388 C TYR A 25 13.254 -21.113 21.338 1.00 0.00 C ATOM 389 O TYR A 25 13.877 -21.990 21.938 1.00 0.00 O ATOM 390 CB TYR A 25 12.765 -18.846 22.276 1.00 0.00 C ATOM 391 CG TYR A 25 12.707 -19.338 23.705 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.837 -19.855 24.328 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.524 -19.288 24.431 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.789 -20.306 25.632 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.467 -19.737 25.736 1.00 0.00 C ATOM 396 CZ TYR A 25 12.602 -20.245 26.333 1.00 0.00 C ATOM 397 OH TYR A 25 12.550 -20.694 27.632 1.00 0.00 O ATOM 0 H TYR A 25 13.021 -18.406 19.851 1.00 0.00 H new ATOM 0 HA TYR A 25 14.713 -19.623 21.806 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.083 -17.803 22.272 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.762 -18.875 21.850 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.768 -19.905 23.783 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.633 -18.891 23.967 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.676 -20.705 26.101 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.539 -19.691 26.286 1.00 0.00 H new ATOM 0 HH TYR A 25 11.642 -20.580 27.982 1.00 0.00 H new ATOM 407 N HIS A 26 12.163 -21.362 20.621 1.00 0.00 N ATOM 408 CA HIS A 26 11.625 -22.712 20.492 1.00 0.00 C ATOM 409 C HIS A 26 12.590 -23.612 19.727 1.00 0.00 C ATOM 410 O HIS A 26 12.787 -24.773 20.083 1.00 0.00 O ATOM 411 CB HIS A 26 10.270 -22.678 19.784 1.00 0.00 C ATOM 412 CG HIS A 26 9.107 -22.574 20.722 1.00 0.00 C ATOM 413 ND1 HIS A 26 7.817 -22.898 20.359 1.00 0.00 N ATOM 414 CD2 HIS A 26 9.045 -22.179 22.015 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.011 -22.706 21.388 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.731 -22.271 22.406 1.00 0.00 N ATOM 0 H HIS A 26 11.634 -20.647 20.121 1.00 0.00 H new ATOM 0 HA HIS A 26 11.493 -23.121 21.494 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.249 -21.832 19.097 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.161 -23.580 19.182 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.874 -21.852 22.626 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.944 -22.876 21.395 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.370 -22.041 23.332 1.00 0.00 H new ATOM 424 N TYR A 27 13.189 -23.067 18.673 1.00 0.00 N ATOM 425 CA TYR A 27 14.131 -23.822 17.855 1.00 0.00 C ATOM 426 C TYR A 27 15.359 -24.222 18.668 1.00 0.00 C ATOM 427 O TYR A 27 15.698 -25.402 18.761 1.00 0.00 O ATOM 428 CB TYR A 27 14.557 -22.997 16.639 1.00 0.00 C ATOM 429 CG TYR A 27 15.769 -23.552 15.926 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.632 -24.485 14.905 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.051 -23.145 16.273 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.736 -24.995 14.250 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.161 -23.649 15.623 1.00 0.00 C ATOM 434 CZ TYR A 27 17.999 -24.574 14.613 1.00 0.00 C ATOM 435 OH TYR A 27 19.102 -25.080 13.964 1.00 0.00 O ATOM 0 H TYR A 27 13.039 -22.106 18.366 1.00 0.00 H new ATOM 0 HA TYR A 27 13.632 -24.729 17.514 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.725 -22.944 15.937 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.769 -21.977 16.959 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.645 -24.817 14.619 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.182 -22.422 17.065 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.611 -25.719 13.458 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.151 -23.320 15.904 1.00 0.00 H new ATOM 0 HH TYR A 27 19.914 -24.680 14.339 1.00 0.00 H new ATOM 445 N VAL A 28 16.021 -23.230 19.255 1.00 0.00 N ATOM 446 CA VAL A 28 17.211 -23.477 20.061 1.00 0.00 C ATOM 447 C VAL A 28 16.884 -24.348 21.269 1.00 0.00 C ATOM 448 O VAL A 28 17.671 -25.213 21.653 1.00 0.00 O ATOM 449 CB VAL A 28 17.842 -22.159 20.548 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.017 -22.439 21.472 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.275 -21.307 19.365 1.00 0.00 C ATOM 0 H VAL A 28 15.754 -22.248 19.188 1.00 0.00 H new ATOM 0 HA VAL A 28 17.924 -23.998 19.423 1.00 0.00 H new ATOM 0 HB VAL A 28 17.092 -21.604 21.111 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.450 -21.496 21.806 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.673 -23.007 22.337 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.772 -23.015 20.937 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.719 -20.380 19.727 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.009 -21.853 18.773 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.408 -21.077 18.746 1.00 0.00 H new ATOM 461 N ALA A 29 15.719 -24.114 21.863 1.00 0.00 N ATOM 462 CA ALA A 29 15.287 -24.880 23.026 1.00 0.00 C ATOM 463 C ALA A 29 15.068 -26.346 22.668 1.00 0.00 C ATOM 464 O ALA A 29 15.303 -27.236 23.484 1.00 0.00 O ATOM 465 CB ALA A 29 14.015 -24.281 23.609 1.00 0.00 C ATOM 0 H ALA A 29 15.057 -23.400 21.558 1.00 0.00 H new ATOM 0 HA ALA A 29 16.076 -24.831 23.776 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.703 -24.863 24.477 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.203 -23.251 23.911 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.226 -24.300 22.857 1.00 0.00 H new ATOM 471 N VAL A 30 14.617 -26.590 21.442 1.00 0.00 N ATOM 472 CA VAL A 30 14.366 -27.948 20.975 1.00 0.00 C ATOM 473 C VAL A 30 15.627 -28.566 20.381 1.00 0.00 C ATOM 474 O VAL A 30 15.768 -29.787 20.331 1.00 0.00 O ATOM 475 CB VAL A 30 13.245 -27.982 19.920 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.086 -29.385 19.354 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.936 -27.488 20.518 1.00 0.00 C ATOM 0 H VAL A 30 14.418 -25.864 20.754 1.00 0.00 H new ATOM 0 HA VAL A 30 14.054 -28.528 21.843 1.00 0.00 H new ATOM 0 HB VAL A 30 13.519 -27.315 19.102 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.289 -29.389 18.610 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.020 -29.697 18.887 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.834 -30.076 20.159 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.155 -27.519 19.759 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.654 -28.127 21.355 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.060 -26.464 20.870 1.00 0.00 H new ATOM 487 N ASN A 31 16.542 -27.713 19.932 1.00 0.00 N ATOM 488 CA ASN A 31 17.793 -28.176 19.340 1.00 0.00 C ATOM 489 C ASN A 31 18.870 -28.342 20.407 1.00 0.00 C ATOM 490 O ASN A 31 19.848 -29.062 20.209 1.00 0.00 O ATOM 491 CB ASN A 31 18.268 -27.193 18.269 1.00 0.00 C ATOM 492 CG ASN A 31 18.064 -27.726 16.864 1.00 0.00 C ATOM 493 OD1 ASN A 31 16.981 -27.301 16.222 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 18.869 -28.510 16.362 1.00 0.00 N flip ATOM 0 H ASN A 31 16.441 -26.699 19.966 1.00 0.00 H new ATOM 0 HA ASN A 31 17.611 -29.146 18.878 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.730 -26.252 18.379 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.325 -26.976 18.422 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.687 -28.810 16.892 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.718 -28.860 15.416 1.00 0.00 H new ATOM 501 N ASN A 32 18.683 -27.673 21.540 1.00 0.00 N ATOM 502 CA ASN A 32 19.638 -27.746 22.639 1.00 0.00 C ATOM 503 C ASN A 32 19.077 -28.570 23.794 1.00 0.00 C ATOM 504 O ASN A 32 18.011 -28.279 24.337 1.00 0.00 O ATOM 505 CB ASN A 32 19.996 -26.341 23.127 1.00 0.00 C ATOM 506 CG ASN A 32 20.849 -25.582 22.129 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.323 -25.394 20.924 1.00 0.00 O flip ATOM 508 ND2 ASN A 32 21.966 -25.169 22.439 1.00 0.00 N flip ATOM 0 H ASN A 32 17.878 -27.074 21.721 1.00 0.00 H new ATOM 0 HA ASN A 32 20.540 -28.236 22.271 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.080 -25.781 23.318 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.529 -26.413 24.075 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.330 -25.337 23.377 1.00 0.00 H new ATOM 0 HD22 ASN A 32 22.528 -24.659 21.758 1.00 0.00 H new