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= -0.107 X(o=-0.11,f=-0.044) USER MOD Single : A 12 ASN : amide:sc= -0.062 X(o=-0.062,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 81:sc= 0.0851 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) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.776 K(o=-0.78,f=-0.12) USER MOD Single : A 32 ASN : amide:sc= -1.59 K(o=-1.6,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.528 3.208 2.978 1.00 0.00 N ATOM 64 CA VAL A 5 5.157 1.906 3.161 1.00 0.00 C ATOM 65 C VAL A 5 6.269 1.974 4.201 1.00 0.00 C ATOM 66 O VAL A 5 6.723 0.947 4.706 1.00 0.00 O ATOM 67 CB VAL A 5 5.738 1.373 1.838 1.00 0.00 C ATOM 68 CG1 VAL A 5 6.246 -0.051 2.012 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.696 1.444 0.731 1.00 0.00 C ATOM 0 HA VAL A 5 4.380 1.225 3.509 1.00 0.00 H new ATOM 0 HB VAL A 5 6.581 2.002 1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.653 -0.410 1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.026 -0.068 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.423 -0.696 2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.124 1.063 -0.196 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.831 0.840 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.386 2.479 0.589 1.00 0.00 H new ATOM 79 N GLN A 6 6.703 3.190 4.517 1.00 0.00 N ATOM 80 CA GLN A 6 7.763 3.392 5.497 1.00 0.00 C ATOM 81 C GLN A 6 7.323 2.919 6.879 1.00 0.00 C ATOM 82 O GLN A 6 8.077 2.248 7.586 1.00 0.00 O ATOM 83 CB GLN A 6 8.161 4.867 5.553 1.00 0.00 C ATOM 84 CG GLN A 6 8.288 5.515 4.184 1.00 0.00 C ATOM 85 CD GLN A 6 9.161 4.715 3.238 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.385 4.690 3.375 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.536 4.053 2.271 1.00 0.00 N ATOM 0 H GLN A 6 6.337 4.050 4.108 1.00 0.00 H new ATOM 0 HA GLN A 6 8.626 2.802 5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.420 5.413 6.137 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.111 4.959 6.079 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.296 5.630 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.704 6.516 4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.520 4.101 2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.072 3.496 1.605 1.00 0.00 H new ATOM 96 N LEU A 7 6.101 3.273 7.258 1.00 0.00 N ATOM 97 CA LEU A 7 5.560 2.885 8.557 1.00 0.00 C ATOM 98 C LEU A 7 5.626 1.373 8.744 1.00 0.00 C ATOM 99 O LEU A 7 5.808 0.883 9.858 1.00 0.00 O ATOM 100 CB LEU A 7 4.114 3.365 8.693 1.00 0.00 C ATOM 101 CG LEU A 7 3.332 2.809 9.884 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.894 3.935 10.807 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.128 2.011 9.405 1.00 0.00 C ATOM 0 H LEU A 7 5.465 3.828 6.685 1.00 0.00 H new ATOM 0 HA LEU A 7 6.166 3.355 9.331 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.118 4.453 8.762 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.579 3.106 7.779 1.00 0.00 H new ATOM 0 HG LEU A 7 3.986 2.141 10.444 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.339 3.521 11.649 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.772 4.465 11.177 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.257 4.628 10.258 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.583 1.623 10.265 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.472 2.657 8.821 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.465 1.181 8.784 1.00 0.00 H new ATOM 115 N ALA A 8 5.479 0.638 7.646 1.00 0.00 N ATOM 116 CA ALA A 8 5.526 -0.818 7.689 1.00 0.00 C ATOM 117 C ALA A 8 6.778 -1.306 8.410 1.00 0.00 C ATOM 118 O ALA A 8 6.745 -2.313 9.118 1.00 0.00 O ATOM 119 CB ALA A 8 5.469 -1.389 6.280 1.00 0.00 C ATOM 0 H ALA A 8 5.326 1.028 6.716 1.00 0.00 H new ATOM 0 HA ALA A 8 4.658 -1.169 8.247 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.505 -2.477 6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.542 -1.077 5.798 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.319 -1.022 5.704 1.00 0.00 H new ATOM 125 N ILE A 9 7.879 -0.586 8.225 1.00 0.00 N ATOM 126 CA ILE A 9 9.142 -0.946 8.859 1.00 0.00 C ATOM 127 C ILE A 9 9.063 -0.783 10.373 1.00 0.00 C ATOM 128 O ILE A 9 9.736 -1.493 11.121 1.00 0.00 O ATOM 129 CB ILE A 9 10.305 -0.092 8.322 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.407 -0.229 6.801 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.612 -0.501 8.984 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.386 0.737 6.172 1.00 0.00 C ATOM 0 H ILE A 9 7.923 0.250 7.642 1.00 0.00 H new ATOM 0 HA ILE A 9 9.329 -1.992 8.618 1.00 0.00 H new ATOM 0 HB ILE A 9 10.110 0.953 8.562 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.706 -1.248 6.555 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.421 -0.071 6.363 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.425 0.112 8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.534 -0.358 10.062 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.815 -1.551 8.771 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.407 0.583 5.093 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.077 1.760 6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.381 0.565 6.582 1.00 0.00 H new ATOM 144 N PHE A 10 8.236 0.156 10.819 1.00 0.00 N ATOM 145 CA PHE A 10 8.068 0.412 12.245 1.00 0.00 C ATOM 146 C PHE A 10 7.085 -0.577 12.863 1.00 0.00 C ATOM 147 O PHE A 10 7.179 -0.905 14.046 1.00 0.00 O ATOM 148 CB PHE A 10 7.578 1.844 12.473 1.00 0.00 C ATOM 149 CG PHE A 10 7.462 2.214 13.924 1.00 0.00 C ATOM 150 CD1 PHE A 10 8.571 2.171 14.754 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.245 2.605 14.458 1.00 0.00 C ATOM 152 CE1 PHE A 10 8.466 2.510 16.090 1.00 0.00 C ATOM 153 CE2 PHE A 10 6.135 2.945 15.793 1.00 0.00 C ATOM 154 CZ PHE A 10 7.247 2.899 16.610 1.00 0.00 C ATOM 0 H PHE A 10 7.672 0.752 10.214 1.00 0.00 H new ATOM 0 HA PHE A 10 9.037 0.285 12.728 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.263 2.536 11.983 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.606 1.967 11.996 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.527 1.869 14.353 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.372 2.645 13.824 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.337 2.471 16.727 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.180 3.246 16.197 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.164 3.167 17.653 1.00 0.00 H new ATOM 164 N ALA A 11 6.142 -1.050 12.054 1.00 0.00 N ATOM 165 CA ALA A 11 5.143 -2.003 12.521 1.00 0.00 C ATOM 166 C ALA A 11 5.688 -3.427 12.494 1.00 0.00 C ATOM 167 O ALA A 11 5.463 -4.205 13.420 1.00 0.00 O ATOM 168 CB ALA A 11 3.882 -1.902 11.675 1.00 0.00 C ATOM 0 H ALA A 11 6.049 -0.789 11.072 1.00 0.00 H new ATOM 0 HA ALA A 11 4.896 -1.756 13.554 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.144 -2.619 12.035 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.474 -0.894 11.749 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.123 -2.120 10.635 1.00 0.00 H new ATOM 174 N ASN A 12 6.405 -3.762 11.426 1.00 0.00 N ATOM 175 CA ASN A 12 6.981 -5.093 11.278 1.00 0.00 C ATOM 176 C ASN A 12 8.025 -5.357 12.358 1.00 0.00 C ATOM 177 O ASN A 12 8.144 -6.473 12.862 1.00 0.00 O ATOM 178 CB ASN A 12 7.612 -5.248 9.893 1.00 0.00 C ATOM 179 CG ASN A 12 7.360 -6.617 9.293 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.295 -7.379 9.042 1.00 0.00 O ATOM 181 ND2 ASN A 12 6.093 -6.937 9.059 1.00 0.00 N ATOM 0 H ASN A 12 6.601 -3.129 10.650 1.00 0.00 H new ATOM 0 HA ASN A 12 6.179 -5.823 11.387 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.212 -4.483 9.227 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.686 -5.078 9.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.862 -7.845 8.656 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.350 -6.275 9.283 1.00 0.00 H new ATOM 188 N MET A 13 8.780 -4.320 12.709 1.00 0.00 N ATOM 189 CA MET A 13 9.814 -4.439 13.731 1.00 0.00 C ATOM 190 C MET A 13 9.194 -4.549 15.121 1.00 0.00 C ATOM 191 O MET A 13 9.722 -5.239 15.994 1.00 0.00 O ATOM 192 CB MET A 13 10.758 -3.237 13.674 1.00 0.00 C ATOM 193 CG MET A 13 11.501 -2.986 14.976 1.00 0.00 C ATOM 194 SD MET A 13 12.711 -1.656 14.840 1.00 0.00 S ATOM 195 CE MET A 13 11.805 -0.298 15.578 1.00 0.00 C ATOM 0 H MET A 13 8.695 -3.389 12.301 1.00 0.00 H new ATOM 0 HA MET A 13 10.383 -5.348 13.533 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.483 -3.393 12.875 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.185 -2.347 13.415 1.00 0.00 H new ATOM 0 HG2 MET A 13 10.783 -2.740 15.758 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.006 -3.901 15.284 1.00 0.00 H new ATOM 0 HE1 MET A 13 12.423 0.600 15.568 1.00 0.00 H new ATOM 0 HE2 MET A 13 10.893 -0.117 15.009 1.00 0.00 H new ATOM 0 HE3 MET A 13 11.547 -0.549 16.607 1.00 0.00 H new ATOM 205 N LEU A 14 8.073 -3.866 15.319 1.00 0.00 N ATOM 206 CA LEU A 14 7.381 -3.886 16.604 1.00 0.00 C ATOM 207 C LEU A 14 6.934 -5.301 16.959 1.00 0.00 C ATOM 208 O LEU A 14 6.637 -5.597 18.116 1.00 0.00 O ATOM 209 CB LEU A 14 6.172 -2.950 16.570 1.00 0.00 C ATOM 210 CG LEU A 14 5.917 -2.136 17.839 1.00 0.00 C ATOM 211 CD1 LEU A 14 5.740 -0.664 17.502 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.696 -2.667 18.576 1.00 0.00 C ATOM 0 H LEU A 14 7.623 -3.291 14.607 1.00 0.00 H new ATOM 0 HA LEU A 14 8.077 -3.542 17.369 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.297 -2.258 15.737 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.283 -3.545 16.359 1.00 0.00 H new ATOM 0 HG LEU A 14 6.783 -2.236 18.493 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.559 -0.100 18.417 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.642 -0.291 17.018 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.891 -0.544 16.829 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.529 -2.076 19.477 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.822 -2.597 17.929 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.862 -3.709 18.851 1.00 0.00 H new ATOM 224 N GLY A 15 6.891 -6.172 15.955 1.00 0.00 N ATOM 225 CA GLY A 15 6.481 -7.545 16.182 1.00 0.00 C ATOM 226 C GLY A 15 7.625 -8.526 16.018 1.00 0.00 C ATOM 227 O GLY A 15 7.736 -9.493 16.772 1.00 0.00 O ATOM 0 H GLY A 15 7.133 -5.951 14.989 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.069 -7.637 17.187 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.683 -7.803 15.486 1.00 0.00 H new ATOM 231 N VAL A 16 8.477 -8.279 15.029 1.00 0.00 N ATOM 232 CA VAL A 16 9.618 -9.148 14.767 1.00 0.00 C ATOM 233 C VAL A 16 10.449 -9.359 16.028 1.00 0.00 C ATOM 234 O VAL A 16 11.161 -10.355 16.156 1.00 0.00 O ATOM 235 CB VAL A 16 10.522 -8.571 13.661 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.877 -9.261 13.665 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.850 -8.703 12.303 1.00 0.00 C ATOM 0 H VAL A 16 8.399 -7.484 14.395 1.00 0.00 H new ATOM 0 HA VAL A 16 9.216 -10.105 14.435 1.00 0.00 H new ATOM 0 HB VAL A 16 10.681 -7.511 13.861 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.502 -8.840 12.877 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.360 -9.110 14.631 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.742 -10.328 13.490 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.502 -8.291 11.533 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.660 -9.755 12.092 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.906 -8.158 12.310 1.00 0.00 H new ATOM 247 N SER A 17 10.352 -8.414 16.959 1.00 0.00 N ATOM 248 CA SER A 17 11.097 -8.494 18.209 1.00 0.00 C ATOM 249 C SER A 17 10.561 -9.619 19.090 1.00 0.00 C ATOM 250 O SER A 17 11.299 -10.527 19.475 1.00 0.00 O ATOM 251 CB SER A 17 11.021 -7.163 18.960 1.00 0.00 C ATOM 252 OG SER A 17 11.764 -6.158 18.292 1.00 0.00 O ATOM 0 H SER A 17 9.765 -7.585 16.870 1.00 0.00 H new ATOM 0 HA SER A 17 12.138 -8.708 17.969 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.980 -6.851 19.050 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.404 -7.291 19.972 1.00 0.00 H new ATOM 0 HG SER A 17 11.233 -5.795 17.553 1.00 0.00 H new ATOM 258 N LEU A 18 9.273 -9.551 19.405 1.00 0.00 N ATOM 259 CA LEU A 18 8.635 -10.563 20.241 1.00 0.00 C ATOM 260 C LEU A 18 8.369 -11.837 19.446 1.00 0.00 C ATOM 261 O LEU A 18 8.053 -12.882 20.015 1.00 0.00 O ATOM 262 CB LEU A 18 7.325 -10.025 20.818 1.00 0.00 C ATOM 263 CG LEU A 18 7.317 -8.544 21.198 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.960 -8.143 21.755 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.418 -8.246 22.205 1.00 0.00 C ATOM 0 H LEU A 18 8.649 -8.806 19.095 1.00 0.00 H new ATOM 0 HA LEU A 18 9.313 -10.803 21.060 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.533 -10.197 20.089 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.075 -10.608 21.704 1.00 0.00 H new ATOM 0 HG LEU A 18 7.506 -7.957 20.299 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.973 -7.086 22.020 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.191 -8.319 21.002 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.741 -8.737 22.643 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.397 -7.187 22.464 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.260 -8.843 23.104 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.386 -8.494 21.770 1.00 0.00 H new ATOM 277 N PHE A 19 8.501 -11.744 18.127 1.00 0.00 N ATOM 278 CA PHE A 19 8.276 -12.889 17.253 1.00 0.00 C ATOM 279 C PHE A 19 9.570 -13.668 17.033 1.00 0.00 C ATOM 280 O PHE A 19 9.673 -14.840 17.398 1.00 0.00 O ATOM 281 CB PHE A 19 7.710 -12.428 15.908 1.00 0.00 C ATOM 282 CG PHE A 19 7.361 -13.560 14.985 1.00 0.00 C ATOM 283 CD1 PHE A 19 6.953 -14.784 15.491 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.439 -13.401 13.611 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.632 -15.827 14.644 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.119 -14.440 12.759 1.00 0.00 C ATOM 287 CZ PHE A 19 6.714 -15.655 13.276 1.00 0.00 C ATOM 0 H PHE A 19 8.763 -10.887 17.640 1.00 0.00 H new ATOM 0 HA PHE A 19 7.554 -13.547 17.737 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.819 -11.826 16.085 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.439 -11.782 15.418 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.885 -14.924 16.560 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.754 -12.453 13.201 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.317 -16.776 15.051 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.185 -14.302 11.690 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.462 -16.469 12.612 1.00 0.00 H new ATOM 297 N LEU A 20 10.555 -13.008 16.433 1.00 0.00 N ATOM 298 CA LEU A 20 11.843 -13.637 16.162 1.00 0.00 C ATOM 299 C LEU A 20 12.425 -14.253 17.431 1.00 0.00 C ATOM 300 O LEU A 20 12.991 -15.347 17.400 1.00 0.00 O ATOM 301 CB LEU A 20 12.822 -12.614 15.584 1.00 0.00 C ATOM 302 CG LEU A 20 14.236 -13.122 15.301 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.079 -13.086 16.566 1.00 0.00 C ATOM 304 CD2 LEU A 20 14.191 -14.531 14.728 1.00 0.00 C ATOM 0 H LEU A 20 10.486 -12.038 16.125 1.00 0.00 H new ATOM 0 HA LEU A 20 11.685 -14.431 15.433 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.404 -12.226 14.655 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.891 -11.775 16.277 1.00 0.00 H new ATOM 0 HG LEU A 20 14.697 -12.465 14.563 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.082 -13.451 16.345 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.139 -12.062 16.935 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.622 -13.719 17.326 1.00 0.00 H new ATOM 0 HD21 LEU A 20 15.206 -14.877 14.532 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.711 -15.199 15.443 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.623 -14.527 13.797 1.00 0.00 H new ATOM 316 N LEU A 21 12.281 -13.546 18.546 1.00 0.00 N ATOM 317 CA LEU A 21 12.791 -14.024 19.826 1.00 0.00 C ATOM 318 C LEU A 21 12.177 -15.373 20.187 1.00 0.00 C ATOM 319 O LEU A 21 12.886 -16.313 20.545 1.00 0.00 O ATOM 320 CB LEU A 21 12.494 -13.005 20.928 1.00 0.00 C ATOM 321 CG LEU A 21 13.610 -12.007 21.239 1.00 0.00 C ATOM 322 CD1 LEU A 21 14.116 -11.357 19.960 1.00 0.00 C ATOM 323 CD2 LEU A 21 13.124 -10.951 22.221 1.00 0.00 C ATOM 0 H LEU A 21 11.815 -12.640 18.590 1.00 0.00 H new ATOM 0 HA LEU A 21 13.870 -14.149 19.736 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.602 -12.446 20.647 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.255 -13.548 21.842 1.00 0.00 H new ATOM 0 HG LEU A 21 14.437 -12.548 21.699 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.910 -10.650 20.201 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.505 -12.125 19.291 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.297 -10.830 19.471 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.932 -10.250 22.430 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.280 -10.414 21.789 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.812 -11.432 23.148 1.00 0.00 H new ATOM 335 N VAL A 22 10.855 -15.461 20.088 1.00 0.00 N ATOM 336 CA VAL A 22 10.146 -16.696 20.400 1.00 0.00 C ATOM 337 C VAL A 22 10.503 -17.801 19.412 1.00 0.00 C ATOM 338 O VAL A 22 10.817 -18.924 19.806 1.00 0.00 O ATOM 339 CB VAL A 22 8.620 -16.486 20.388 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.898 -17.795 20.669 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.221 -15.421 21.398 1.00 0.00 C ATOM 0 H VAL A 22 10.253 -14.692 19.794 1.00 0.00 H new ATOM 0 HA VAL A 22 10.457 -16.994 21.401 1.00 0.00 H new ATOM 0 HB VAL A 22 8.326 -16.142 19.396 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.821 -17.627 20.656 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.160 -18.526 19.904 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.195 -18.171 21.648 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.140 -15.286 21.376 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.527 -15.733 22.396 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.710 -14.480 21.146 1.00 0.00 H new ATOM 351 N VAL A 23 10.455 -17.473 18.124 1.00 0.00 N ATOM 352 CA VAL A 23 10.775 -18.437 17.078 1.00 0.00 C ATOM 353 C VAL A 23 12.154 -19.048 17.298 1.00 0.00 C ATOM 354 O VAL A 23 12.311 -20.270 17.295 1.00 0.00 O ATOM 355 CB VAL A 23 10.731 -17.786 15.683 1.00 0.00 C ATOM 356 CG1 VAL A 23 10.901 -18.837 14.597 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.431 -17.018 15.495 1.00 0.00 C ATOM 0 H VAL A 23 10.198 -16.548 17.781 1.00 0.00 H new ATOM 0 HA VAL A 23 10.020 -19.222 17.129 1.00 0.00 H new ATOM 0 HB VAL A 23 11.558 -17.080 15.604 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.867 -18.358 13.619 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.861 -19.338 14.723 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.097 -19.569 14.670 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.416 -16.564 14.504 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.587 -17.701 15.594 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.357 -16.238 16.252 1.00 0.00 H new ATOM 367 N LEU A 24 13.151 -18.192 17.489 1.00 0.00 N ATOM 368 CA LEU A 24 14.519 -18.647 17.712 1.00 0.00 C ATOM 369 C LEU A 24 14.646 -19.352 19.059 1.00 0.00 C ATOM 370 O LEU A 24 15.522 -20.197 19.249 1.00 0.00 O ATOM 371 CB LEU A 24 15.488 -17.466 17.648 1.00 0.00 C ATOM 372 CG LEU A 24 16.647 -17.600 16.659 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.570 -16.515 15.596 1.00 0.00 C ATOM 374 CD2 LEU A 24 17.981 -17.541 17.389 1.00 0.00 C ATOM 0 H LEU A 24 13.038 -17.178 17.494 1.00 0.00 H new ATOM 0 HA LEU A 24 14.771 -19.358 16.925 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.921 -16.570 17.393 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.903 -17.308 18.644 1.00 0.00 H new ATOM 0 HG LEU A 24 16.568 -18.569 16.166 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.403 -16.626 14.901 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.629 -16.604 15.052 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.623 -15.536 16.071 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.794 -17.638 16.670 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.069 -16.587 17.910 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.037 -18.355 18.111 1.00 0.00 H new ATOM 386 N TYR A 25 13.766 -19.000 19.989 1.00 0.00 N ATOM 387 CA TYR A 25 13.780 -19.598 21.319 1.00 0.00 C ATOM 388 C TYR A 25 13.311 -21.049 21.269 1.00 0.00 C ATOM 389 O TYR A 25 13.960 -21.943 21.814 1.00 0.00 O ATOM 390 CB TYR A 25 12.891 -18.797 22.271 1.00 0.00 C ATOM 391 CG TYR A 25 12.925 -19.297 23.697 1.00 0.00 C ATOM 392 CD1 TYR A 25 12.057 -20.293 24.126 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.827 -18.773 24.616 1.00 0.00 C ATOM 394 CE1 TYR A 25 12.085 -20.753 25.429 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.862 -19.228 25.920 1.00 0.00 C ATOM 396 CZ TYR A 25 12.989 -20.217 26.322 1.00 0.00 C ATOM 397 OH TYR A 25 13.021 -20.673 27.620 1.00 0.00 O ATOM 0 H TYR A 25 13.034 -18.304 19.847 1.00 0.00 H new ATOM 0 HA TYR A 25 14.806 -19.578 21.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.203 -17.753 22.254 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.864 -18.829 21.908 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.348 -20.715 23.429 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.512 -17.998 24.305 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.403 -21.528 25.746 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.570 -18.811 26.621 1.00 0.00 H new ATOM 0 HH TYR A 25 13.715 -20.193 28.118 1.00 0.00 H new ATOM 407 N HIS A 26 12.180 -21.276 20.609 1.00 0.00 N ATOM 408 CA HIS A 26 11.623 -22.619 20.485 1.00 0.00 C ATOM 409 C HIS A 26 12.537 -23.511 19.650 1.00 0.00 C ATOM 410 O HIS A 26 12.735 -24.684 19.967 1.00 0.00 O ATOM 411 CB HIS A 26 10.232 -22.561 19.854 1.00 0.00 C ATOM 412 CG HIS A 26 9.118 -22.606 20.854 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.073 -23.501 20.777 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.891 -21.860 21.961 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.250 -23.303 21.791 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.724 -22.313 22.525 1.00 0.00 N ATOM 0 H HIS A 26 11.631 -20.548 20.152 1.00 0.00 H new ATOM 0 HA HIS A 26 11.542 -23.046 21.485 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.146 -21.646 19.268 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.121 -23.395 19.161 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.512 -21.058 22.331 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.344 -23.857 21.986 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.293 -21.945 23.373 1.00 0.00 H new ATOM 424 N TYR A 27 13.090 -22.947 18.581 1.00 0.00 N ATOM 425 CA TYR A 27 13.979 -23.692 17.698 1.00 0.00 C ATOM 426 C TYR A 27 15.245 -24.120 18.435 1.00 0.00 C ATOM 427 O TYR A 27 15.577 -25.304 18.487 1.00 0.00 O ATOM 428 CB TYR A 27 14.347 -22.846 16.478 1.00 0.00 C ATOM 429 CG TYR A 27 15.509 -23.400 15.685 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.301 -24.306 14.652 1.00 0.00 C ATOM 431 CD2 TYR A 27 16.815 -23.019 15.969 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.359 -24.816 13.925 1.00 0.00 C ATOM 433 CE2 TYR A 27 17.879 -23.523 15.246 1.00 0.00 C ATOM 434 CZ TYR A 27 17.646 -24.421 14.226 1.00 0.00 C ATOM 435 OH TYR A 27 18.704 -24.926 13.504 1.00 0.00 O ATOM 0 H TYR A 27 12.938 -21.977 18.306 1.00 0.00 H new ATOM 0 HA TYR A 27 13.453 -24.587 17.366 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.477 -22.767 15.825 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.591 -21.836 16.807 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.295 -24.617 14.413 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.001 -22.317 16.768 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.180 -25.520 13.126 1.00 0.00 H new ATOM 0 HE2 TYR A 27 18.888 -23.215 15.479 1.00 0.00 H new ATOM 0 HH TYR A 27 19.542 -24.546 13.842 1.00 0.00 H new ATOM 445 N VAL A 28 15.948 -23.146 19.005 1.00 0.00 N ATOM 446 CA VAL A 28 17.176 -23.420 19.741 1.00 0.00 C ATOM 447 C VAL A 28 16.906 -24.310 20.949 1.00 0.00 C ATOM 448 O VAL A 28 17.705 -25.187 21.277 1.00 0.00 O ATOM 449 CB VAL A 28 17.848 -22.118 20.216 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.075 -22.427 21.060 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.215 -21.243 19.027 1.00 0.00 C ATOM 0 H VAL A 28 15.688 -22.160 18.971 1.00 0.00 H new ATOM 0 HA VAL A 28 17.847 -23.937 19.055 1.00 0.00 H new ATOM 0 HB VAL A 28 17.139 -21.569 20.836 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.536 -21.495 21.386 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.779 -23.010 21.932 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.790 -22.998 20.467 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.689 -20.327 19.381 1.00 0.00 H new ATOM 0 HG22 VAL A 28 18.906 -21.782 18.379 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.314 -20.992 18.468 1.00 0.00 H new ATOM 461 N ALA A 29 15.775 -24.078 21.607 1.00 0.00 N ATOM 462 CA ALA A 29 15.398 -24.861 22.777 1.00 0.00 C ATOM 463 C ALA A 29 15.150 -26.319 22.406 1.00 0.00 C ATOM 464 O ALA A 29 15.421 -27.225 23.195 1.00 0.00 O ATOM 465 CB ALA A 29 14.162 -24.264 23.435 1.00 0.00 C ATOM 0 H ALA A 29 15.104 -23.354 21.350 1.00 0.00 H new ATOM 0 HA ALA A 29 16.225 -24.830 23.486 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.891 -24.859 24.308 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.373 -23.240 23.745 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.335 -24.265 22.725 1.00 0.00 H new ATOM 471 N VAL A 30 14.633 -26.539 21.202 1.00 0.00 N ATOM 472 CA VAL A 30 14.349 -27.887 20.726 1.00 0.00 C ATOM 473 C VAL A 30 15.569 -28.499 20.046 1.00 0.00 C ATOM 474 O VAL A 30 15.697 -29.719 19.958 1.00 0.00 O ATOM 475 CB VAL A 30 13.167 -27.897 19.740 1.00 0.00 C ATOM 476 CG1 VAL A 30 12.961 -29.291 19.166 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.901 -27.401 20.421 1.00 0.00 C ATOM 0 H VAL A 30 14.402 -25.800 20.538 1.00 0.00 H new ATOM 0 HA VAL A 30 14.088 -28.482 21.601 1.00 0.00 H new ATOM 0 HB VAL A 30 13.399 -27.221 18.917 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.121 -29.278 18.471 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.863 -29.605 18.640 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.752 -29.990 19.975 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.076 -27.415 19.709 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.664 -28.049 21.264 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.055 -26.383 20.778 1.00 0.00 H new ATOM 487 N ASN A 31 16.464 -27.641 19.567 1.00 0.00 N ATOM 488 CA ASN A 31 17.675 -28.096 18.894 1.00 0.00 C ATOM 489 C ASN A 31 18.811 -28.294 19.894 1.00 0.00 C ATOM 490 O ASN A 31 19.771 -29.015 19.623 1.00 0.00 O ATOM 491 CB ASN A 31 18.096 -27.091 17.820 1.00 0.00 C ATOM 492 CG ASN A 31 17.783 -27.578 16.418 1.00 0.00 C ATOM 493 OD1 ASN A 31 18.546 -28.346 15.832 1.00 0.00 O ATOM 494 ND2 ASN A 31 16.657 -27.133 15.875 1.00 0.00 N ATOM 0 H ASN A 31 16.373 -26.627 19.632 1.00 0.00 H new ATOM 0 HA ASN A 31 17.459 -29.054 18.421 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.588 -26.143 17.994 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.166 -26.899 17.905 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.394 -27.427 14.934 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.055 -26.497 16.398 1.00 0.00 H new ATOM 501 N ASN A 32 18.694 -27.650 21.050 1.00 0.00 N ATOM 502 CA ASN A 32 19.710 -27.755 22.090 1.00 0.00 C ATOM 503 C ASN A 32 19.216 -28.616 23.249 1.00 0.00 C ATOM 504 O ASN A 32 18.152 -28.379 23.821 1.00 0.00 O ATOM 505 CB ASN A 32 20.093 -26.365 22.601 1.00 0.00 C ATOM 506 CG ASN A 32 20.896 -25.576 21.584 1.00 0.00 C ATOM 507 OD1 ASN A 32 22.021 -25.156 21.855 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.319 -25.372 20.405 1.00 0.00 N ATOM 0 H ASN A 32 17.905 -27.050 21.290 1.00 0.00 H new ATOM 0 HA ASN A 32 20.590 -28.231 21.656 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.188 -25.812 22.854 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.672 -26.465 23.519 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.810 -24.849 19.680 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.385 -25.739 20.224 1.00 0.00 H new