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= -0.0335 X(o=-0.034,f=-0.034) USER MOD Single : A 12 ASN : amide:sc= -0.0621 X(o=-0.062,f=0) USER MOD Single : A 13 MET CE :methyl -166:sc= 0 (180deg=-0.179) USER MOD Single : A 17 SER OG : rot 88:sc= -0.223 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= -0.126 F(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN : amide:sc= -0.423 K(o=-0.42,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.296 3.450 3.107 1.00 0.00 N ATOM 64 CA VAL A 5 4.882 2.125 3.270 1.00 0.00 C ATOM 65 C VAL A 5 6.044 2.155 4.256 1.00 0.00 C ATOM 66 O VAL A 5 6.492 1.113 4.734 1.00 0.00 O ATOM 67 CB VAL A 5 5.379 1.562 1.925 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.840 0.122 2.086 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.290 1.667 0.869 1.00 0.00 C ATOM 0 HA VAL A 5 4.096 1.477 3.659 1.00 0.00 H new ATOM 0 HB VAL A 5 6.231 2.156 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.187 -0.258 1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.654 0.079 2.809 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.009 -0.489 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.658 1.265 -0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.417 1.099 1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.013 2.713 0.734 1.00 0.00 H new ATOM 79 N GLN A 6 6.528 3.356 4.556 1.00 0.00 N ATOM 80 CA GLN A 6 7.639 3.522 5.486 1.00 0.00 C ATOM 81 C GLN A 6 7.251 3.056 6.885 1.00 0.00 C ATOM 82 O GLN A 6 8.014 2.355 7.552 1.00 0.00 O ATOM 83 CB GLN A 6 8.083 4.985 5.527 1.00 0.00 C ATOM 84 CG GLN A 6 8.165 5.635 4.156 1.00 0.00 C ATOM 85 CD GLN A 6 8.970 4.814 3.168 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.119 4.458 3.430 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.369 4.507 2.024 1.00 0.00 N ATOM 0 H GLN A 6 6.168 4.228 4.169 1.00 0.00 H new ATOM 0 HA GLN A 6 8.469 2.908 5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.387 5.550 6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.059 5.046 6.008 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.158 5.780 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.615 6.623 4.253 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.415 4.823 1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.861 3.955 1.321 1.00 0.00 H new ATOM 96 N LEU A 7 6.061 3.449 7.326 1.00 0.00 N ATOM 97 CA LEU A 7 5.572 3.071 8.647 1.00 0.00 C ATOM 98 C LEU A 7 5.600 1.557 8.827 1.00 0.00 C ATOM 99 O LEU A 7 5.821 1.057 9.929 1.00 0.00 O ATOM 100 CB LEU A 7 4.149 3.594 8.854 1.00 0.00 C ATOM 101 CG LEU A 7 3.408 3.058 10.080 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.051 4.192 11.027 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.158 2.300 9.657 1.00 0.00 C ATOM 0 H LEU A 7 5.417 4.029 6.788 1.00 0.00 H new ATOM 0 HA LEU A 7 6.230 3.518 9.392 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.190 4.681 8.926 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.563 3.355 7.967 1.00 0.00 H new ATOM 0 HG LEU A 7 4.067 2.368 10.606 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.524 3.791 11.893 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.962 4.692 11.356 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.410 4.908 10.512 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.643 1.925 10.542 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.496 2.969 9.107 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.439 1.462 9.019 1.00 0.00 H new ATOM 115 N ALA A 8 5.377 0.833 7.735 1.00 0.00 N ATOM 116 CA ALA A 8 5.382 -0.625 7.771 1.00 0.00 C ATOM 117 C ALA A 8 6.651 -1.154 8.429 1.00 0.00 C ATOM 118 O ALA A 8 6.622 -2.163 9.134 1.00 0.00 O ATOM 119 CB ALA A 8 5.240 -1.188 6.364 1.00 0.00 C ATOM 0 H ALA A 8 5.191 1.232 6.815 1.00 0.00 H new ATOM 0 HA ALA A 8 4.531 -0.952 8.369 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.245 -2.277 6.406 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.301 -0.846 5.928 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.072 -0.844 5.749 1.00 0.00 H new ATOM 125 N ILE A 9 7.764 -0.467 8.194 1.00 0.00 N ATOM 126 CA ILE A 9 9.044 -0.869 8.765 1.00 0.00 C ATOM 127 C ILE A 9 9.043 -0.711 10.282 1.00 0.00 C ATOM 128 O ILE A 9 9.728 -1.445 10.994 1.00 0.00 O ATOM 129 CB ILE A 9 10.206 -0.048 8.175 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.236 -0.187 6.652 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.529 -0.493 8.780 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.150 0.808 5.972 1.00 0.00 C ATOM 0 H ILE A 9 7.805 0.370 7.613 1.00 0.00 H new ATOM 0 HA ILE A 9 9.187 -1.919 8.512 1.00 0.00 H new ATOM 0 HB ILE A 9 10.051 1.002 8.421 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.555 -1.197 6.394 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.225 -0.063 6.264 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.341 0.096 8.353 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.503 -0.346 9.860 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.693 -1.548 8.561 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.121 0.651 4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.819 1.821 6.200 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.170 0.670 6.332 1.00 0.00 H new ATOM 144 N PHE A 10 8.268 0.252 10.770 1.00 0.00 N ATOM 145 CA PHE A 10 8.176 0.506 12.203 1.00 0.00 C ATOM 146 C PHE A 10 7.194 -0.456 12.865 1.00 0.00 C ATOM 147 O PHE A 10 7.334 -0.792 14.040 1.00 0.00 O ATOM 148 CB PHE A 10 7.743 1.951 12.459 1.00 0.00 C ATOM 149 CG PHE A 10 7.922 2.387 13.886 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.138 2.219 14.528 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.874 2.966 14.584 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.305 2.618 15.840 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.036 3.367 15.897 1.00 0.00 C ATOM 154 CZ PHE A 10 8.253 3.194 16.525 1.00 0.00 C ATOM 0 H PHE A 10 7.695 0.869 10.194 1.00 0.00 H new ATOM 0 HA PHE A 10 9.162 0.346 12.639 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.316 2.614 11.810 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.695 2.062 12.182 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.965 1.771 13.997 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.920 3.105 14.097 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.258 2.480 16.330 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.211 3.815 16.431 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.382 3.508 17.550 1.00 0.00 H new ATOM 164 N ALA A 11 6.199 -0.895 12.101 1.00 0.00 N ATOM 165 CA ALA A 11 5.194 -1.819 12.611 1.00 0.00 C ATOM 166 C ALA A 11 5.694 -3.259 12.554 1.00 0.00 C ATOM 167 O ALA A 11 5.490 -4.033 13.488 1.00 0.00 O ATOM 168 CB ALA A 11 3.899 -1.676 11.826 1.00 0.00 C ATOM 0 H ALA A 11 6.068 -0.625 11.126 1.00 0.00 H new ATOM 0 HA ALA A 11 5.002 -1.570 13.655 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.157 -2.372 12.218 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.526 -0.656 11.922 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.084 -1.897 10.775 1.00 0.00 H new ATOM 174 N ASN A 12 6.348 -3.611 11.452 1.00 0.00 N ATOM 175 CA ASN A 12 6.875 -4.958 11.273 1.00 0.00 C ATOM 176 C ASN A 12 7.960 -5.259 12.302 1.00 0.00 C ATOM 177 O ASN A 12 8.066 -6.380 12.798 1.00 0.00 O ATOM 178 CB ASN A 12 7.436 -5.126 9.860 1.00 0.00 C ATOM 179 CG ASN A 12 7.114 -6.484 9.267 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.012 -7.274 8.973 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.828 -6.762 9.089 1.00 0.00 N ATOM 0 H ASN A 12 6.526 -2.981 10.669 1.00 0.00 H new ATOM 0 HA ASN A 12 6.056 -5.663 11.417 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.030 -4.346 9.216 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.517 -4.990 9.883 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.550 -7.661 8.694 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.118 -6.077 9.347 1.00 0.00 H new ATOM 188 N MET A 13 8.764 -4.249 12.618 1.00 0.00 N ATOM 189 CA MET A 13 9.841 -4.404 13.590 1.00 0.00 C ATOM 190 C MET A 13 9.284 -4.508 15.006 1.00 0.00 C ATOM 191 O MET A 13 9.829 -5.223 15.848 1.00 0.00 O ATOM 192 CB MET A 13 10.815 -3.228 13.497 1.00 0.00 C ATOM 193 CG MET A 13 11.623 -3.006 14.765 1.00 0.00 C ATOM 194 SD MET A 13 12.862 -1.710 14.581 1.00 0.00 S ATOM 195 CE MET A 13 14.080 -2.546 13.568 1.00 0.00 C ATOM 0 H MET A 13 8.690 -3.315 12.215 1.00 0.00 H new ATOM 0 HA MET A 13 10.374 -5.326 13.360 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.499 -3.398 12.665 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.256 -2.321 13.269 1.00 0.00 H new ATOM 0 HG2 MET A 13 10.948 -2.745 15.580 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.116 -3.937 15.045 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.010 -1.977 13.573 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.263 -3.543 13.968 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.709 -2.627 12.546 1.00 0.00 H new ATOM 205 N LEU A 14 8.197 -3.789 15.264 1.00 0.00 N ATOM 206 CA LEU A 14 7.566 -3.799 16.579 1.00 0.00 C ATOM 207 C LEU A 14 7.090 -5.202 16.943 1.00 0.00 C ATOM 208 O LEU A 14 6.838 -5.500 18.110 1.00 0.00 O ATOM 209 CB LEU A 14 6.388 -2.824 16.610 1.00 0.00 C ATOM 210 CG LEU A 14 6.217 -2.018 17.898 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.647 -0.575 17.686 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.775 -2.082 18.379 1.00 0.00 C ATOM 0 H LEU A 14 7.734 -3.191 14.579 1.00 0.00 H new ATOM 0 HA LEU A 14 8.308 -3.485 17.313 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.498 -2.126 15.780 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.472 -3.387 16.433 1.00 0.00 H new ATOM 0 HG LEU A 14 6.855 -2.456 18.666 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.518 -0.017 18.613 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.695 -0.548 17.389 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.036 -0.125 16.904 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.672 -1.503 19.297 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.118 -1.670 17.614 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.501 -3.119 18.572 1.00 0.00 H new ATOM 224 N GLY A 15 6.971 -6.061 15.936 1.00 0.00 N ATOM 225 CA GLY A 15 6.527 -7.423 16.171 1.00 0.00 C ATOM 226 C GLY A 15 7.629 -8.438 15.947 1.00 0.00 C ATOM 227 O GLY A 15 7.723 -9.432 16.668 1.00 0.00 O ATOM 0 H GLY A 15 7.174 -5.839 14.961 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.159 -7.511 17.193 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.690 -7.648 15.510 1.00 0.00 H new ATOM 231 N VAL A 16 8.466 -8.191 14.945 1.00 0.00 N ATOM 232 CA VAL A 16 9.568 -9.092 14.628 1.00 0.00 C ATOM 233 C VAL A 16 10.394 -9.408 15.869 1.00 0.00 C ATOM 234 O VAL A 16 11.033 -10.457 15.952 1.00 0.00 O ATOM 235 CB VAL A 16 10.490 -8.493 13.549 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.829 -9.215 13.531 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.823 -8.555 12.184 1.00 0.00 C ATOM 0 H VAL A 16 8.402 -7.374 14.338 1.00 0.00 H new ATOM 0 HA VAL A 16 9.125 -10.012 14.247 1.00 0.00 H new ATOM 0 HB VAL A 16 10.672 -7.446 13.791 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.467 -8.779 12.763 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.310 -9.113 14.504 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.670 -10.271 13.314 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.489 -8.128 11.434 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.610 -9.593 11.930 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.892 -7.989 12.208 1.00 0.00 H new ATOM 247 N SER A 17 10.377 -8.493 16.834 1.00 0.00 N ATOM 248 CA SER A 17 11.127 -8.672 18.071 1.00 0.00 C ATOM 249 C SER A 17 10.532 -9.800 18.909 1.00 0.00 C ATOM 250 O SER A 17 11.232 -10.735 19.300 1.00 0.00 O ATOM 251 CB SER A 17 11.138 -7.373 18.878 1.00 0.00 C ATOM 252 OG SER A 17 10.791 -6.265 18.066 1.00 0.00 O ATOM 0 H SER A 17 9.852 -7.620 16.782 1.00 0.00 H new ATOM 0 HA SER A 17 12.151 -8.938 17.810 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.438 -7.452 19.709 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.127 -7.217 19.308 1.00 0.00 H new ATOM 0 HG SER A 17 9.817 -6.154 18.063 1.00 0.00 H new ATOM 258 N LEU A 18 9.235 -9.706 19.180 1.00 0.00 N ATOM 259 CA LEU A 18 8.543 -10.717 19.971 1.00 0.00 C ATOM 260 C LEU A 18 8.338 -11.994 19.163 1.00 0.00 C ATOM 261 O LEU A 18 8.006 -13.044 19.714 1.00 0.00 O ATOM 262 CB LEU A 18 7.194 -10.182 20.453 1.00 0.00 C ATOM 263 CG LEU A 18 7.157 -8.702 20.836 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.777 -8.316 21.345 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.218 -8.396 21.883 1.00 0.00 C ATOM 0 H LEU A 18 8.641 -8.939 18.863 1.00 0.00 H new ATOM 0 HA LEU A 18 9.163 -10.952 20.836 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.457 -10.352 19.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.881 -10.768 21.317 1.00 0.00 H new ATOM 0 HG LEU A 18 7.371 -8.111 19.946 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.770 -7.259 21.613 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.038 -8.497 20.565 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.533 -8.914 22.223 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.177 -7.338 22.144 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.034 -8.997 22.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.204 -8.633 21.482 1.00 0.00 H new ATOM 277 N PHE A 19 8.538 -11.898 17.853 1.00 0.00 N ATOM 278 CA PHE A 19 8.376 -13.046 16.968 1.00 0.00 C ATOM 279 C PHE A 19 9.689 -13.810 16.822 1.00 0.00 C ATOM 280 O PHE A 19 9.800 -14.961 17.246 1.00 0.00 O ATOM 281 CB PHE A 19 7.882 -12.590 15.593 1.00 0.00 C ATOM 282 CG PHE A 19 7.605 -13.726 14.650 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.174 -14.953 15.129 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.775 -13.566 13.284 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.920 -15.999 14.263 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.521 -14.609 12.413 1.00 0.00 C ATOM 287 CZ PHE A 19 7.092 -15.827 12.903 1.00 0.00 C ATOM 0 H PHE A 19 8.813 -11.037 17.380 1.00 0.00 H new ATOM 0 HA PHE A 19 7.636 -13.713 17.410 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.973 -12.002 15.719 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.628 -11.932 15.147 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.035 -15.093 16.191 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.110 -12.616 12.895 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.587 -16.951 14.649 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.658 -14.472 11.351 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.891 -16.643 12.225 1.00 0.00 H new ATOM 297 N LEU A 20 10.679 -13.162 16.219 1.00 0.00 N ATOM 298 CA LEU A 20 11.985 -13.780 16.016 1.00 0.00 C ATOM 299 C LEU A 20 12.528 -14.349 17.323 1.00 0.00 C ATOM 300 O LEU A 20 13.186 -15.390 17.333 1.00 0.00 O ATOM 301 CB LEU A 20 12.970 -12.759 15.443 1.00 0.00 C ATOM 302 CG LEU A 20 14.453 -13.101 15.592 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.235 -12.629 14.375 1.00 0.00 C ATOM 304 CD2 LEU A 20 15.018 -12.484 16.863 1.00 0.00 C ATOM 0 H LEU A 20 10.603 -12.209 15.862 1.00 0.00 H new ATOM 0 HA LEU A 20 11.866 -14.599 15.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.752 -12.629 14.383 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.789 -11.799 15.926 1.00 0.00 H new ATOM 0 HG LEU A 20 14.551 -14.184 15.663 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.288 -12.881 14.499 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.848 -13.118 13.481 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.130 -11.549 14.272 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.074 -12.738 16.952 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.908 -11.400 16.822 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.477 -12.871 17.727 1.00 0.00 H new ATOM 316 N LEU A 21 12.245 -13.662 18.424 1.00 0.00 N ATOM 317 CA LEU A 21 12.702 -14.101 19.738 1.00 0.00 C ATOM 318 C LEU A 21 12.103 -15.456 20.099 1.00 0.00 C ATOM 319 O LEU A 21 12.815 -16.370 20.515 1.00 0.00 O ATOM 320 CB LEU A 21 12.329 -13.066 20.801 1.00 0.00 C ATOM 321 CG LEU A 21 13.299 -11.895 20.967 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.690 -10.820 21.854 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.623 -12.377 21.541 1.00 0.00 C ATOM 0 H LEU A 21 11.701 -12.799 18.433 1.00 0.00 H new ATOM 0 HA LEU A 21 13.787 -14.202 19.703 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.345 -12.665 20.559 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.239 -13.576 21.760 1.00 0.00 H new ATOM 0 HG LEU A 21 13.488 -11.462 19.985 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.394 -9.995 21.961 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.768 -10.454 21.402 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.471 -11.240 22.836 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.301 -11.531 21.652 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.452 -12.836 22.515 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.066 -13.111 20.867 1.00 0.00 H new ATOM 335 N VAL A 22 10.790 -15.579 19.935 1.00 0.00 N ATOM 336 CA VAL A 22 10.094 -16.824 20.240 1.00 0.00 C ATOM 337 C VAL A 22 10.511 -17.935 19.283 1.00 0.00 C ATOM 338 O VAL A 22 10.800 -19.055 19.704 1.00 0.00 O ATOM 339 CB VAL A 22 8.566 -16.645 20.167 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.860 -17.962 20.456 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.110 -15.563 21.134 1.00 0.00 C ATOM 0 H VAL A 22 10.186 -14.832 19.593 1.00 0.00 H new ATOM 0 HA VAL A 22 10.372 -17.101 21.257 1.00 0.00 H new ATOM 0 HB VAL A 22 8.302 -16.332 19.157 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.781 -17.816 20.400 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.164 -18.707 19.721 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.128 -18.307 21.455 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.028 -15.450 21.069 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.385 -15.844 22.151 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.590 -14.619 20.876 1.00 0.00 H new ATOM 351 N VAL A 23 10.541 -17.617 17.993 1.00 0.00 N ATOM 352 CA VAL A 23 10.925 -18.588 16.975 1.00 0.00 C ATOM 353 C VAL A 23 12.295 -19.186 17.275 1.00 0.00 C ATOM 354 O VAL A 23 12.459 -20.406 17.304 1.00 0.00 O ATOM 355 CB VAL A 23 10.950 -17.951 15.573 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.176 -19.013 14.508 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.660 -17.188 15.312 1.00 0.00 C ATOM 0 H VAL A 23 10.304 -16.695 17.628 1.00 0.00 H new ATOM 0 HA VAL A 23 10.175 -19.379 16.993 1.00 0.00 H new ATOM 0 HB VAL A 23 11.779 -17.244 15.528 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.191 -18.544 13.524 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.129 -19.511 14.687 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.370 -19.746 14.549 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.695 -16.744 14.317 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.814 -17.872 15.375 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.546 -16.400 16.057 1.00 0.00 H new ATOM 367 N LEU A 24 13.277 -18.319 17.497 1.00 0.00 N ATOM 368 CA LEU A 24 14.634 -18.761 17.795 1.00 0.00 C ATOM 369 C LEU A 24 14.698 -19.442 19.158 1.00 0.00 C ATOM 370 O LEU A 24 15.566 -20.279 19.405 1.00 0.00 O ATOM 371 CB LEU A 24 15.598 -17.573 17.759 1.00 0.00 C ATOM 372 CG LEU A 24 16.814 -17.723 16.845 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.806 -16.652 15.765 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.101 -17.656 17.655 1.00 0.00 C ATOM 0 H LEU A 24 13.158 -17.306 17.476 1.00 0.00 H new ATOM 0 HA LEU A 24 14.930 -19.484 17.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.042 -16.689 17.448 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.952 -17.387 18.773 1.00 0.00 H new ATOM 0 HG LEU A 24 16.762 -18.698 16.361 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.679 -16.775 15.124 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.900 -16.746 15.166 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.833 -15.666 16.230 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.957 -17.765 16.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.159 -16.695 18.167 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.110 -18.460 18.391 1.00 0.00 H new ATOM 386 N TYR A 25 13.774 -19.077 20.039 1.00 0.00 N ATOM 387 CA TYR A 25 13.725 -19.652 21.378 1.00 0.00 C ATOM 388 C TYR A 25 13.271 -21.108 21.330 1.00 0.00 C ATOM 389 O TYR A 25 13.900 -21.987 21.920 1.00 0.00 O ATOM 390 CB TYR A 25 12.783 -18.842 22.270 1.00 0.00 C ATOM 391 CG TYR A 25 12.752 -19.315 23.706 1.00 0.00 C ATOM 392 CD1 TYR A 25 11.874 -20.313 24.111 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.602 -18.765 24.658 1.00 0.00 C ATOM 394 CE1 TYR A 25 11.842 -20.747 25.422 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.578 -19.194 25.970 1.00 0.00 C ATOM 396 CZ TYR A 25 12.696 -20.185 26.348 1.00 0.00 C ATOM 397 OH TYR A 25 12.668 -20.616 27.654 1.00 0.00 O ATOM 0 H TYR A 25 13.048 -18.385 19.850 1.00 0.00 H new ATOM 0 HA TYR A 25 14.731 -19.617 21.797 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.086 -17.795 22.248 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.775 -18.891 21.858 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.205 -20.757 23.388 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.293 -17.988 24.366 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.152 -21.522 25.720 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.246 -18.756 26.697 1.00 0.00 H new ATOM 0 HH TYR A 25 13.332 -20.120 28.177 1.00 0.00 H new ATOM 407 N HIS A 26 12.173 -21.355 20.622 1.00 0.00 N ATOM 408 CA HIS A 26 11.634 -22.705 20.494 1.00 0.00 C ATOM 409 C HIS A 26 12.603 -23.608 19.737 1.00 0.00 C ATOM 410 O HIS A 26 12.798 -24.768 20.099 1.00 0.00 O ATOM 411 CB HIS A 26 10.284 -22.671 19.777 1.00 0.00 C ATOM 412 CG HIS A 26 9.117 -22.911 20.685 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.877 -22.158 21.815 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.121 -23.824 20.624 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.783 -22.600 22.411 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.305 -23.610 21.707 1.00 0.00 N ATOM 0 H HIS A 26 11.640 -20.639 20.129 1.00 0.00 H new ATOM 0 HA HIS A 26 11.495 -23.111 21.496 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.164 -21.702 19.293 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.281 -23.424 18.989 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.992 -24.581 19.864 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.353 -22.203 23.319 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.466 -24.144 21.932 1.00 0.00 H new ATOM 424 N TYR A 27 13.207 -23.068 18.684 1.00 0.00 N ATOM 425 CA TYR A 27 14.153 -23.826 17.874 1.00 0.00 C ATOM 426 C TYR A 27 15.372 -24.233 18.697 1.00 0.00 C ATOM 427 O TYR A 27 15.700 -25.415 18.800 1.00 0.00 O ATOM 428 CB TYR A 27 14.594 -23.003 16.662 1.00 0.00 C ATOM 429 CG TYR A 27 15.820 -23.553 15.970 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.704 -24.490 14.950 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.094 -23.137 16.335 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.821 -24.996 14.315 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.217 -23.637 15.704 1.00 0.00 C ATOM 434 CZ TYR A 27 18.076 -24.566 14.695 1.00 0.00 C ATOM 435 OH TYR A 27 19.192 -25.067 14.065 1.00 0.00 O ATOM 0 H TYR A 27 13.058 -22.108 18.372 1.00 0.00 H new ATOM 0 HA TYR A 27 13.652 -24.730 17.528 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.773 -22.957 15.946 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.796 -21.981 16.982 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.723 -24.828 14.649 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.209 -22.410 17.126 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.713 -25.725 13.525 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.200 -23.302 16.000 1.00 0.00 H new ATOM 0 HH TYR A 27 19.996 -24.660 14.451 1.00 0.00 H new ATOM 445 N VAL A 28 16.039 -23.243 19.282 1.00 0.00 N ATOM 446 CA VAL A 28 17.220 -23.496 20.099 1.00 0.00 C ATOM 447 C VAL A 28 16.878 -24.354 21.311 1.00 0.00 C ATOM 448 O VAL A 28 17.659 -25.213 21.717 1.00 0.00 O ATOM 449 CB VAL A 28 17.862 -22.181 20.579 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.013 -22.465 21.532 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.333 -21.353 19.393 1.00 0.00 C ATOM 0 H VAL A 28 15.782 -22.259 19.205 1.00 0.00 H new ATOM 0 HA VAL A 28 17.931 -24.031 19.469 1.00 0.00 H new ATOM 0 HB VAL A 28 17.109 -21.606 21.118 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.454 -21.524 21.860 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.642 -23.013 22.398 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.769 -23.062 21.022 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.784 -20.428 19.751 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.070 -21.919 18.824 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.483 -21.118 18.753 1.00 0.00 H new ATOM 461 N ALA A 29 15.703 -24.116 21.885 1.00 0.00 N ATOM 462 CA ALA A 29 15.255 -24.869 23.049 1.00 0.00 C ATOM 463 C ALA A 29 15.033 -26.337 22.702 1.00 0.00 C ATOM 464 O ALA A 29 15.243 -27.221 23.532 1.00 0.00 O ATOM 465 CB ALA A 29 13.979 -24.260 23.613 1.00 0.00 C ATOM 0 H ALA A 29 15.044 -23.407 21.562 1.00 0.00 H new ATOM 0 HA ALA A 29 16.036 -24.816 23.807 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.656 -24.833 24.482 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.168 -23.228 23.908 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.198 -24.283 22.853 1.00 0.00 H new ATOM 471 N VAL A 30 14.606 -26.591 21.469 1.00 0.00 N ATOM 472 CA VAL A 30 14.355 -27.952 21.011 1.00 0.00 C ATOM 473 C VAL A 30 15.616 -28.573 20.418 1.00 0.00 C ATOM 474 O VAL A 30 15.751 -29.794 20.362 1.00 0.00 O ATOM 475 CB VAL A 30 13.232 -27.993 19.958 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.059 -29.404 19.416 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.929 -27.477 20.549 1.00 0.00 C ATOM 0 H VAL A 30 14.427 -25.871 20.769 1.00 0.00 H new ATOM 0 HA VAL A 30 14.045 -28.527 21.883 1.00 0.00 H new ATOM 0 HB VAL A 30 13.511 -27.343 19.129 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.261 -29.413 18.673 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.990 -29.733 18.953 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.802 -30.079 20.233 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.146 -27.513 19.791 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.642 -28.099 21.397 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.063 -26.448 20.883 1.00 0.00 H new ATOM 487 N ASN A 31 16.536 -27.722 19.977 1.00 0.00 N ATOM 488 CA ASN A 31 17.787 -28.187 19.387 1.00 0.00 C ATOM 489 C ASN A 31 18.869 -28.333 20.453 1.00 0.00 C ATOM 490 O ASN A 31 19.857 -29.038 20.255 1.00 0.00 O ATOM 491 CB ASN A 31 18.254 -27.218 18.300 1.00 0.00 C ATOM 492 CG ASN A 31 18.028 -27.764 16.903 1.00 0.00 C ATOM 493 OD1 ASN A 31 16.946 -27.330 16.266 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 18.817 -28.566 16.403 1.00 0.00 N flip ATOM 0 H ASN A 31 16.440 -26.707 20.017 1.00 0.00 H new ATOM 0 HA ASN A 31 17.608 -29.165 18.940 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.723 -26.272 18.408 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.314 -27.006 18.437 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.635 -28.872 16.929 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.652 -28.925 15.462 1.00 0.00 H new ATOM 501 N ASN A 32 18.673 -27.662 21.583 1.00 0.00 N ATOM 502 CA ASN A 32 19.633 -27.717 22.680 1.00 0.00 C ATOM 503 C ASN A 32 19.093 -28.557 23.833 1.00 0.00 C ATOM 504 O ASN A 32 17.996 -28.326 24.343 1.00 0.00 O ATOM 505 CB ASN A 32 19.957 -26.305 23.172 1.00 0.00 C ATOM 506 CG ASN A 32 20.740 -25.503 22.151 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.851 -25.895 20.990 1.00 0.00 O ATOM 508 ND2 ASN A 32 21.288 -24.372 22.581 1.00 0.00 N ATOM 0 H ASN A 32 17.859 -27.074 21.763 1.00 0.00 H new ATOM 0 HA ASN A 32 20.545 -28.184 22.309 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.029 -25.783 23.406 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.530 -26.368 24.097 1.00 0.00 H new ATOM 0 HD21 ASN A 32 21.827 -23.790 21.939 1.00 0.00 H new ATOM 0 HD22 ASN A 32 21.170 -24.085 23.553 1.00 0.00 H new