USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 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 Set 1.1: A 13 MET CE :methyl -164:sc= 0 (180deg=-0.0846) USER MOD Set 1.2: A 17 SER OG : rot 79:sc= 0.00594 USER MOD Single : A 6 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.03) USER MOD Single : A 12 ASN : amide:sc= -0.0537 X(o=-0.054,f=0) 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 :FLIP amide:sc= -0.132 F(o=-0.79,f=-0.13) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.244 F(o=-1.7,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.232 3.325 3.063 1.00 0.00 N ATOM 64 CA VAL A 5 4.848 2.014 3.233 1.00 0.00 C ATOM 65 C VAL A 5 6.008 2.075 4.220 1.00 0.00 C ATOM 66 O VAL A 5 6.475 1.046 4.708 1.00 0.00 O ATOM 67 CB VAL A 5 5.359 1.456 1.892 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.842 0.023 2.058 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.272 1.541 0.831 1.00 0.00 C ATOM 0 HA VAL A 5 4.077 1.351 3.624 1.00 0.00 H new ATOM 0 HB VAL A 5 6.203 2.063 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.199 -0.354 1.100 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.654 -0.005 2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.019 -0.600 2.409 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.650 1.142 -0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.407 0.960 1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.979 2.582 0.693 1.00 0.00 H new ATOM 79 N GLN A 6 6.467 3.288 4.511 1.00 0.00 N ATOM 80 CA GLN A 6 7.573 3.483 5.441 1.00 0.00 C ATOM 81 C GLN A 6 7.193 3.021 6.843 1.00 0.00 C ATOM 82 O GLN A 6 7.970 2.343 7.517 1.00 0.00 O ATOM 83 CB GLN A 6 7.988 4.955 5.471 1.00 0.00 C ATOM 84 CG GLN A 6 8.059 5.596 4.094 1.00 0.00 C ATOM 85 CD GLN A 6 8.881 4.782 3.113 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.462 4.547 1.980 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.058 4.347 3.545 1.00 0.00 N ATOM 0 H GLN A 6 6.090 4.150 4.116 1.00 0.00 H new ATOM 0 HA GLN A 6 8.415 2.882 5.096 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.280 5.511 6.085 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.962 5.039 5.952 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.049 5.719 3.702 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.490 6.593 4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.366 4.565 4.493 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.655 3.794 2.929 1.00 0.00 H new ATOM 96 N LEU A 7 5.994 3.393 7.279 1.00 0.00 N ATOM 97 CA LEU A 7 5.511 3.016 8.603 1.00 0.00 C ATOM 98 C LEU A 7 5.569 1.504 8.794 1.00 0.00 C ATOM 99 O LEU A 7 5.799 1.017 9.901 1.00 0.00 O ATOM 100 CB LEU A 7 4.078 3.513 8.804 1.00 0.00 C ATOM 101 CG LEU A 7 3.346 2.970 10.032 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.963 4.105 10.969 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.113 2.183 9.613 1.00 0.00 C ATOM 0 H LEU A 7 5.339 3.955 6.735 1.00 0.00 H new ATOM 0 HA LEU A 7 6.159 3.482 9.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.098 4.601 8.869 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.498 3.257 7.917 1.00 0.00 H new ATOM 0 HG LEU A 7 4.018 2.297 10.564 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.443 3.700 11.837 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.863 4.627 11.295 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.308 4.803 10.447 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.605 1.804 10.500 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.438 2.834 9.058 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.412 1.347 8.981 1.00 0.00 H new ATOM 115 N ALA A 8 5.362 0.767 7.708 1.00 0.00 N ATOM 116 CA ALA A 8 5.395 -0.689 7.756 1.00 0.00 C ATOM 117 C ALA A 8 6.674 -1.188 8.419 1.00 0.00 C ATOM 118 O ALA A 8 6.664 -2.192 9.131 1.00 0.00 O ATOM 119 CB ALA A 8 5.265 -1.267 6.354 1.00 0.00 C ATOM 0 H ALA A 8 5.170 1.154 6.784 1.00 0.00 H new ATOM 0 HA ALA A 8 4.550 -1.027 8.356 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.291 -2.355 6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.320 -0.947 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.090 -0.913 5.736 1.00 0.00 H new ATOM 125 N ILE A 9 7.773 -0.481 8.180 1.00 0.00 N ATOM 126 CA ILE A 9 9.060 -0.852 8.755 1.00 0.00 C ATOM 127 C ILE A 9 9.055 -0.682 10.270 1.00 0.00 C ATOM 128 O ILE A 9 9.754 -1.398 10.988 1.00 0.00 O ATOM 129 CB ILE A 9 10.206 -0.012 8.160 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.254 -0.179 6.640 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.535 -0.412 8.784 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.141 0.832 5.948 1.00 0.00 C ATOM 0 H ILE A 9 7.798 0.352 7.592 1.00 0.00 H new ATOM 0 HA ILE A 9 9.224 -1.901 8.510 1.00 0.00 H new ATOM 0 HB ILE A 9 10.022 1.038 8.386 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.608 -1.182 6.404 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.243 -0.096 6.242 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.335 0.190 8.353 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.496 -0.247 9.861 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.728 -1.466 8.585 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.127 0.653 4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.775 1.838 6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.162 0.735 6.318 1.00 0.00 H new ATOM 144 N PHE A 10 8.260 0.268 10.751 1.00 0.00 N ATOM 145 CA PHE A 10 8.162 0.532 12.182 1.00 0.00 C ATOM 146 C PHE A 10 7.193 -0.440 12.849 1.00 0.00 C ATOM 147 O PHE A 10 7.331 -0.760 14.029 1.00 0.00 O ATOM 148 CB PHE A 10 7.709 1.972 12.427 1.00 0.00 C ATOM 149 CG PHE A 10 7.854 2.412 13.856 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.096 2.754 14.366 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.749 2.482 14.689 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.234 3.160 15.680 1.00 0.00 C ATOM 153 CE2 PHE A 10 6.881 2.887 16.004 1.00 0.00 C ATOM 154 CZ PHE A 10 8.125 3.225 16.500 1.00 0.00 C ATOM 0 H PHE A 10 7.674 0.868 10.171 1.00 0.00 H new ATOM 0 HA PHE A 10 9.150 0.391 12.621 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.288 2.640 11.789 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.665 2.072 12.129 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.967 2.703 13.729 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.774 2.217 14.307 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.208 3.426 16.065 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.012 2.939 16.643 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.230 3.540 17.528 1.00 0.00 H new ATOM 164 N ALA A 11 6.210 -0.904 12.084 1.00 0.00 N ATOM 165 CA ALA A 11 5.218 -1.839 12.599 1.00 0.00 C ATOM 166 C ALA A 11 5.740 -3.271 12.557 1.00 0.00 C ATOM 167 O ALA A 11 5.540 -4.042 13.496 1.00 0.00 O ATOM 168 CB ALA A 11 3.923 -1.724 11.807 1.00 0.00 C ATOM 0 H ALA A 11 6.080 -0.647 11.105 1.00 0.00 H new ATOM 0 HA ALA A 11 5.019 -1.583 13.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.191 -2.428 12.202 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.533 -0.710 11.892 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.116 -1.952 10.759 1.00 0.00 H new ATOM 174 N ASN A 12 6.408 -3.621 11.463 1.00 0.00 N ATOM 175 CA ASN A 12 6.958 -4.962 11.300 1.00 0.00 C ATOM 176 C ASN A 12 8.030 -5.243 12.349 1.00 0.00 C ATOM 177 O ASN A 12 8.130 -6.355 12.866 1.00 0.00 O ATOM 178 CB ASN A 12 7.546 -5.127 9.897 1.00 0.00 C ATOM 179 CG ASN A 12 7.271 -6.499 9.312 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.194 -7.266 9.039 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.995 -6.814 9.118 1.00 0.00 N ATOM 0 H ASN A 12 6.582 -2.995 10.676 1.00 0.00 H new ATOM 0 HA ASN A 12 6.148 -5.678 11.434 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.129 -4.364 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.623 -4.961 9.935 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.748 -7.723 8.728 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.263 -6.146 9.359 1.00 0.00 H new ATOM 188 N MET A 13 8.828 -4.226 12.658 1.00 0.00 N ATOM 189 CA MET A 13 9.891 -4.362 13.647 1.00 0.00 C ATOM 190 C MET A 13 9.314 -4.470 15.055 1.00 0.00 C ATOM 191 O MET A 13 9.847 -5.188 15.902 1.00 0.00 O ATOM 192 CB MET A 13 10.848 -3.172 13.566 1.00 0.00 C ATOM 193 CG MET A 13 12.310 -3.555 13.725 1.00 0.00 C ATOM 194 SD MET A 13 12.707 -4.103 15.396 1.00 0.00 S ATOM 195 CE MET A 13 13.392 -5.725 15.068 1.00 0.00 C ATOM 0 H MET A 13 8.759 -3.299 12.238 1.00 0.00 H new ATOM 0 HA MET A 13 10.441 -5.277 13.428 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.714 -2.673 12.606 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.584 -2.451 14.339 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.552 -4.350 13.019 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.935 -2.700 13.469 1.00 0.00 H new ATOM 0 HE1 MET A 13 13.421 -6.301 15.993 1.00 0.00 H new ATOM 0 HE2 MET A 13 12.769 -6.242 14.338 1.00 0.00 H new ATOM 0 HE3 MET A 13 14.403 -5.620 14.674 1.00 0.00 H new ATOM 205 N LEU A 14 8.222 -3.754 15.298 1.00 0.00 N ATOM 206 CA LEU A 14 7.572 -3.769 16.604 1.00 0.00 C ATOM 207 C LEU A 14 7.101 -5.176 16.961 1.00 0.00 C ATOM 208 O LEU A 14 6.836 -5.476 18.125 1.00 0.00 O ATOM 209 CB LEU A 14 6.385 -2.804 16.616 1.00 0.00 C ATOM 210 CG LEU A 14 6.191 -1.996 17.900 1.00 0.00 C ATOM 211 CD1 LEU A 14 5.717 -0.588 17.578 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.204 -2.695 18.825 1.00 0.00 C ATOM 0 H LEU A 14 7.768 -3.156 14.608 1.00 0.00 H new ATOM 0 HA LEU A 14 8.300 -3.449 17.349 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.500 -2.107 15.786 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.476 -3.375 16.429 1.00 0.00 H new ATOM 0 HG LEU A 14 7.151 -1.926 18.411 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.584 -0.028 18.504 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.458 -0.088 16.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.768 -0.637 17.044 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.078 -2.107 19.734 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.243 -2.796 18.322 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.584 -3.683 19.083 1.00 0.00 H new ATOM 224 N GLY A 15 7.001 -6.036 15.952 1.00 0.00 N ATOM 225 CA GLY A 15 6.565 -7.401 16.181 1.00 0.00 C ATOM 226 C GLY A 15 7.679 -8.408 15.973 1.00 0.00 C ATOM 227 O GLY A 15 7.760 -9.410 16.684 1.00 0.00 O ATOM 0 H GLY A 15 7.214 -5.812 14.980 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.183 -7.491 17.198 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.739 -7.633 15.508 1.00 0.00 H new ATOM 231 N VAL A 16 8.539 -8.143 14.995 1.00 0.00 N ATOM 232 CA VAL A 16 9.654 -9.034 14.695 1.00 0.00 C ATOM 233 C VAL A 16 10.449 -9.362 15.954 1.00 0.00 C ATOM 234 O VAL A 16 11.089 -10.410 16.041 1.00 0.00 O ATOM 235 CB VAL A 16 10.600 -8.417 13.649 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.943 -9.131 13.656 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.969 -8.466 12.265 1.00 0.00 C ATOM 0 H VAL A 16 8.485 -7.319 14.397 1.00 0.00 H new ATOM 0 HA VAL A 16 9.226 -9.951 14.290 1.00 0.00 H new ATOM 0 HB VAL A 16 10.769 -7.372 13.910 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.598 -8.681 12.910 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.399 -9.039 14.642 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.796 -10.185 13.421 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.652 -8.026 11.538 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.768 -9.502 11.993 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.034 -7.905 12.271 1.00 0.00 H new ATOM 247 N SER A 17 10.406 -8.458 16.927 1.00 0.00 N ATOM 248 CA SER A 17 11.126 -8.649 18.180 1.00 0.00 C ATOM 249 C SER A 17 10.514 -9.787 18.991 1.00 0.00 C ATOM 250 O SER A 17 11.207 -10.724 19.390 1.00 0.00 O ATOM 251 CB SER A 17 11.112 -7.358 19.002 1.00 0.00 C ATOM 252 OG SER A 17 11.821 -6.325 18.341 1.00 0.00 O ATOM 0 H SER A 17 9.880 -7.586 16.872 1.00 0.00 H new ATOM 0 HA SER A 17 12.157 -8.910 17.942 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.083 -7.044 19.174 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.557 -7.541 19.980 1.00 0.00 H new ATOM 0 HG SER A 17 11.260 -5.944 17.634 1.00 0.00 H new ATOM 258 N LEU A 18 9.210 -9.700 19.229 1.00 0.00 N ATOM 259 CA LEU A 18 8.502 -10.723 19.992 1.00 0.00 C ATOM 260 C LEU A 18 8.317 -11.990 19.163 1.00 0.00 C ATOM 261 O LEU A 18 7.972 -13.046 19.693 1.00 0.00 O ATOM 262 CB LEU A 18 7.141 -10.195 20.449 1.00 0.00 C ATOM 263 CG LEU A 18 7.092 -8.720 20.849 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.699 -8.342 21.326 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.126 -8.425 21.926 1.00 0.00 C ATOM 0 H LEU A 18 8.621 -8.932 18.905 1.00 0.00 H new ATOM 0 HA LEU A 18 9.102 -10.969 20.868 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.423 -10.357 19.645 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.809 -10.792 21.298 1.00 0.00 H new ATOM 0 HG LEU A 18 7.328 -8.117 19.972 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.684 -7.289 21.606 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.981 -8.515 20.525 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.432 -8.951 22.190 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.077 -7.371 22.198 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.921 -9.037 22.805 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.122 -8.656 21.547 1.00 0.00 H new ATOM 277 N PHE A 19 8.550 -11.877 17.860 1.00 0.00 N ATOM 278 CA PHE A 19 8.410 -13.014 16.957 1.00 0.00 C ATOM 279 C PHE A 19 9.726 -13.776 16.834 1.00 0.00 C ATOM 280 O PHE A 19 9.828 -14.933 17.244 1.00 0.00 O ATOM 281 CB PHE A 19 7.950 -12.542 15.576 1.00 0.00 C ATOM 282 CG PHE A 19 7.697 -13.666 14.612 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.255 -14.899 15.066 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.899 -13.490 13.253 1.00 0.00 C ATOM 285 CE1 PHE A 19 7.023 -15.935 14.181 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.667 -14.522 12.364 1.00 0.00 C ATOM 287 CZ PHE A 19 7.228 -15.746 12.828 1.00 0.00 C ATOM 0 H PHE A 19 8.837 -11.010 17.405 1.00 0.00 H new ATOM 0 HA PHE A 19 7.659 -13.686 17.373 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.037 -11.956 15.686 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.706 -11.878 15.157 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.090 -15.052 16.122 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.242 -12.535 12.884 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.682 -16.892 14.547 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.829 -14.371 11.307 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.045 -16.554 12.135 1.00 0.00 H new ATOM 297 N LEU A 20 10.732 -13.119 16.266 1.00 0.00 N ATOM 298 CA LEU A 20 12.043 -13.733 16.088 1.00 0.00 C ATOM 299 C LEU A 20 12.554 -14.318 17.400 1.00 0.00 C ATOM 300 O LEU A 20 13.209 -15.361 17.415 1.00 0.00 O ATOM 301 CB LEU A 20 13.041 -12.705 15.552 1.00 0.00 C ATOM 302 CG LEU A 20 14.520 -13.049 15.731 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.328 -12.573 14.533 1.00 0.00 C ATOM 304 CD2 LEU A 20 15.058 -12.437 17.016 1.00 0.00 C ATOM 0 H LEU A 20 10.665 -12.161 15.921 1.00 0.00 H new ATOM 0 HA LEU A 20 11.942 -14.543 15.366 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.848 -12.561 14.489 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.848 -11.751 16.043 1.00 0.00 H new ATOM 0 HG LEU A 20 14.615 -14.133 15.800 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.378 -12.827 14.678 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.959 -13.058 13.629 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.226 -11.492 14.432 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.112 -12.692 17.127 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.949 -11.353 16.976 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.499 -12.827 17.867 1.00 0.00 H new ATOM 316 N LEU A 21 12.249 -13.641 18.502 1.00 0.00 N ATOM 317 CA LEU A 21 12.675 -14.094 19.821 1.00 0.00 C ATOM 318 C LEU A 21 12.067 -15.454 20.153 1.00 0.00 C ATOM 319 O LEU A 21 12.766 -16.368 20.589 1.00 0.00 O ATOM 320 CB LEU A 21 12.276 -13.072 20.887 1.00 0.00 C ATOM 321 CG LEU A 21 13.239 -11.901 21.087 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.624 -10.855 22.004 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.565 -12.392 21.650 1.00 0.00 C ATOM 0 H LEU A 21 11.708 -12.776 18.508 1.00 0.00 H new ATOM 0 HA LEU A 21 13.760 -14.194 19.810 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.296 -12.671 20.628 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.166 -13.593 21.838 1.00 0.00 H new ATOM 0 HG LEU A 21 13.426 -11.440 20.117 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.323 -10.029 22.135 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.700 -10.481 21.562 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.407 -11.304 22.973 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.238 -11.546 21.786 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.395 -12.878 22.611 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.013 -13.104 20.957 1.00 0.00 H new ATOM 335 N VAL A 22 10.761 -15.580 19.940 1.00 0.00 N ATOM 336 CA VAL A 22 10.059 -16.829 20.213 1.00 0.00 C ATOM 337 C VAL A 22 10.499 -17.927 19.252 1.00 0.00 C ATOM 338 O VAL A 22 10.775 -19.054 19.664 1.00 0.00 O ATOM 339 CB VAL A 22 8.533 -16.650 20.107 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.822 -17.971 20.358 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.054 -15.583 21.080 1.00 0.00 C ATOM 0 H VAL A 22 10.168 -14.833 19.579 1.00 0.00 H new ATOM 0 HA VAL A 22 10.313 -17.119 21.233 1.00 0.00 H new ATOM 0 HB VAL A 22 8.292 -16.322 19.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.745 -17.825 20.279 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.144 -18.704 19.618 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.067 -18.332 21.357 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.974 -15.469 20.992 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.306 -15.880 22.098 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.539 -14.635 20.848 1.00 0.00 H new ATOM 351 N VAL A 23 10.563 -17.591 17.967 1.00 0.00 N ATOM 352 CA VAL A 23 10.971 -18.549 16.946 1.00 0.00 C ATOM 353 C VAL A 23 12.335 -19.149 17.269 1.00 0.00 C ATOM 354 O VAL A 23 12.501 -20.370 17.280 1.00 0.00 O ATOM 355 CB VAL A 23 11.029 -17.894 15.553 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.278 -18.942 14.480 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.745 -17.127 15.272 1.00 0.00 C ATOM 0 H VAL A 23 10.338 -16.663 17.609 1.00 0.00 H new ATOM 0 HA VAL A 23 10.221 -19.340 16.937 1.00 0.00 H new ATOM 0 HB VAL A 23 11.859 -17.188 15.537 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.316 -18.460 13.503 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.226 -19.444 14.674 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.471 -19.674 14.493 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.803 -16.670 14.284 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.897 -17.811 15.307 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.614 -16.349 16.024 1.00 0.00 H new ATOM 367 N LEU A 24 13.308 -18.285 17.533 1.00 0.00 N ATOM 368 CA LEU A 24 14.659 -18.730 17.858 1.00 0.00 C ATOM 369 C LEU A 24 14.692 -19.425 19.215 1.00 0.00 C ATOM 370 O LEU A 24 15.569 -20.247 19.482 1.00 0.00 O ATOM 371 CB LEU A 24 15.622 -17.541 17.857 1.00 0.00 C ATOM 372 CG LEU A 24 16.843 -17.667 16.945 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.815 -16.597 15.865 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.127 -17.576 17.756 1.00 0.00 C ATOM 0 H LEU A 24 13.187 -17.272 17.529 1.00 0.00 H new ATOM 0 HA LEU A 24 14.973 -19.445 17.097 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.067 -16.649 17.566 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.971 -17.380 18.877 1.00 0.00 H new ATOM 0 HG LEU A 24 16.812 -18.643 16.461 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.692 -16.702 15.226 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.912 -16.710 15.265 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.821 -15.611 16.330 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.985 -17.668 17.090 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.166 -16.615 18.268 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.151 -18.380 18.491 1.00 0.00 H new ATOM 386 N TYR A 25 13.730 -19.090 20.068 1.00 0.00 N ATOM 387 CA TYR A 25 13.649 -19.682 21.398 1.00 0.00 C ATOM 388 C TYR A 25 13.199 -21.138 21.320 1.00 0.00 C ATOM 389 O TYR A 25 13.810 -22.022 21.922 1.00 0.00 O ATOM 390 CB TYR A 25 12.683 -18.884 22.276 1.00 0.00 C ATOM 391 CG TYR A 25 12.592 -19.396 23.696 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.707 -19.920 24.339 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.391 -19.357 24.394 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.628 -20.389 25.636 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.304 -19.823 25.691 1.00 0.00 C ATOM 396 CZ TYR A 25 12.425 -20.338 26.308 1.00 0.00 C ATOM 397 OH TYR A 25 12.341 -20.804 27.600 1.00 0.00 O ATOM 0 H TYR A 25 12.996 -18.412 19.862 1.00 0.00 H new ATOM 0 HA TYR A 25 14.644 -19.652 21.843 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.999 -17.841 22.294 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.691 -18.909 21.825 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.651 -19.961 23.816 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.511 -18.955 23.914 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.504 -20.794 26.121 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.363 -19.784 26.220 1.00 0.00 H new ATOM 0 HH TYR A 25 11.424 -20.695 27.928 1.00 0.00 H new ATOM 407 N HIS A 26 12.126 -21.380 20.574 1.00 0.00 N ATOM 408 CA HIS A 26 11.593 -22.728 20.415 1.00 0.00 C ATOM 409 C HIS A 26 12.576 -23.614 19.655 1.00 0.00 C ATOM 410 O HIS A 26 12.759 -24.785 19.991 1.00 0.00 O ATOM 411 CB HIS A 26 10.253 -22.686 19.681 1.00 0.00 C ATOM 412 CG HIS A 26 9.072 -22.895 20.578 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.060 -23.787 20.295 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.746 -22.321 21.760 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.161 -23.752 21.263 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.554 -22.870 22.165 1.00 0.00 N ATOM 0 H HIS A 26 11.608 -20.660 20.070 1.00 0.00 H new ATOM 0 HA HIS A 26 11.441 -23.152 21.408 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.152 -21.723 19.180 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.249 -23.451 18.905 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.317 -21.571 22.287 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.259 -24.344 21.309 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.054 -22.635 23.022 1.00 0.00 H new ATOM 424 N TYR A 27 13.205 -23.049 18.631 1.00 0.00 N ATOM 425 CA TYR A 27 14.166 -23.788 17.822 1.00 0.00 C ATOM 426 C TYR A 27 15.375 -24.202 18.654 1.00 0.00 C ATOM 427 O TYR A 27 15.713 -25.383 18.736 1.00 0.00 O ATOM 428 CB TYR A 27 14.618 -22.943 16.630 1.00 0.00 C ATOM 429 CG TYR A 27 15.844 -23.487 15.931 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.725 -24.400 14.890 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.119 -23.090 16.313 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.842 -24.901 14.249 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.241 -23.585 15.677 1.00 0.00 C ATOM 434 CZ TYR A 27 18.098 -24.490 14.646 1.00 0.00 C ATOM 435 OH TYR A 27 19.213 -24.986 14.011 1.00 0.00 O ATOM 0 H TYR A 27 13.066 -22.081 18.341 1.00 0.00 H new ATOM 0 HA TYR A 27 13.675 -24.689 17.455 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.801 -22.876 15.912 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.825 -21.929 16.972 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.743 -24.723 14.577 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.235 -22.383 17.121 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.733 -25.610 13.442 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.225 -23.265 15.986 1.00 0.00 H new ATOM 0 HH TYR A 27 20.018 -24.595 14.410 1.00 0.00 H new ATOM 445 N VAL A 28 16.024 -23.220 19.272 1.00 0.00 N ATOM 446 CA VAL A 28 17.195 -23.479 20.101 1.00 0.00 C ATOM 447 C VAL A 28 16.842 -24.367 21.289 1.00 0.00 C ATOM 448 O VAL A 28 17.621 -25.236 21.681 1.00 0.00 O ATOM 449 CB VAL A 28 17.817 -22.170 20.620 1.00 0.00 C ATOM 450 CG1 VAL A 28 18.978 -22.464 21.558 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.269 -21.297 19.458 1.00 0.00 C ATOM 0 H VAL A 28 15.758 -22.237 19.214 1.00 0.00 H new ATOM 0 HA VAL A 28 17.921 -23.992 19.470 1.00 0.00 H new ATOM 0 HB VAL A 28 17.057 -21.626 21.181 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.404 -21.526 21.914 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.621 -23.046 22.408 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.742 -23.031 21.025 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.706 -20.376 19.843 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.013 -21.833 18.868 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.412 -21.056 18.829 1.00 0.00 H new ATOM 461 N ALA A 29 15.662 -24.143 21.857 1.00 0.00 N ATOM 462 CA ALA A 29 15.203 -24.925 22.999 1.00 0.00 C ATOM 463 C ALA A 29 14.998 -26.387 22.617 1.00 0.00 C ATOM 464 O ALA A 29 15.217 -27.287 23.428 1.00 0.00 O ATOM 465 CB ALA A 29 13.916 -24.337 23.558 1.00 0.00 C ATOM 0 H ALA A 29 15.006 -23.427 21.545 1.00 0.00 H new ATOM 0 HA ALA A 29 15.973 -24.883 23.770 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.585 -24.931 24.410 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.094 -23.310 23.878 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.146 -24.348 22.787 1.00 0.00 H new ATOM 471 N VAL A 30 14.576 -26.616 21.378 1.00 0.00 N ATOM 472 CA VAL A 30 14.342 -27.969 20.888 1.00 0.00 C ATOM 473 C VAL A 30 15.616 -28.571 20.305 1.00 0.00 C ATOM 474 O VAL A 30 15.761 -29.791 20.233 1.00 0.00 O ATOM 475 CB VAL A 30 13.238 -27.995 19.815 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.090 -29.392 19.233 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.919 -27.508 20.397 1.00 0.00 C ATOM 0 H VAL A 30 14.389 -25.882 20.695 1.00 0.00 H new ATOM 0 HA VAL A 30 14.021 -28.563 21.743 1.00 0.00 H new ATOM 0 HB VAL A 30 13.524 -27.321 19.008 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.305 -29.390 18.477 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.032 -29.698 18.778 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.827 -30.091 20.027 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.150 -27.533 19.625 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.625 -28.155 21.223 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.036 -26.487 20.760 1.00 0.00 H new ATOM 487 N ASN A 31 16.537 -27.707 19.892 1.00 0.00 N ATOM 488 CA ASN A 31 17.799 -28.153 19.315 1.00 0.00 C ATOM 489 C ASN A 31 18.858 -28.337 20.398 1.00 0.00 C ATOM 490 O ASN A 31 19.842 -29.049 20.204 1.00 0.00 O ATOM 491 CB ASN A 31 18.291 -27.148 18.272 1.00 0.00 C ATOM 492 CG ASN A 31 18.089 -27.642 16.852 1.00 0.00 C ATOM 493 OD1 ASN A 31 17.001 -27.209 16.225 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 18.901 -28.403 16.326 1.00 0.00 N flip ATOM 0 H ASN A 31 16.433 -26.694 19.946 1.00 0.00 H new ATOM 0 HA ASN A 31 17.628 -29.115 18.831 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.763 -26.204 18.404 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.350 -26.947 18.437 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.723 -28.710 16.846 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.752 -28.727 15.370 1.00 0.00 H new ATOM 501 N ASN A 32 18.647 -27.690 21.540 1.00 0.00 N ATOM 502 CA ASN A 32 19.582 -27.782 22.655 1.00 0.00 C ATOM 503 C ASN A 32 19.009 -28.644 23.776 1.00 0.00 C ATOM 504 O ASN A 32 17.902 -28.418 24.262 1.00 0.00 O ATOM 505 CB ASN A 32 19.912 -26.386 23.187 1.00 0.00 C ATOM 506 CG ASN A 32 20.783 -25.594 22.232 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.298 -25.401 21.011 1.00 0.00 O flip ATOM 508 ND2 ASN A 32 21.879 -25.160 22.588 1.00 0.00 N flip ATOM 0 H ASN A 32 17.837 -27.096 21.717 1.00 0.00 H new ATOM 0 HA ASN A 32 20.497 -28.251 22.292 1.00 0.00 H new ATOM 0 HB2 ASN A 32 18.986 -25.840 23.367 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.420 -26.477 24.147 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.212 -25.332 23.537 1.00 0.00 H new ATOM 0 HD22 ASN A 32 22.454 -24.628 21.934 1.00 0.00 H new