USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -0.602 (180deg=-0.664) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 23 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.523 -5.414 -3.737 1.00 0.00 N ATOM 2 CA GLU A 1 -12.429 -4.994 -2.822 1.00 0.00 C ATOM 3 C GLU A 1 -12.416 -5.841 -1.553 1.00 0.00 C ATOM 4 O GLU A 1 -13.448 -6.027 -0.909 1.00 0.00 O ATOM 5 CB GLU A 1 -12.628 -3.518 -2.471 1.00 0.00 C ATOM 6 CG GLU A 1 -11.792 -2.574 -3.320 1.00 0.00 C ATOM 7 CD GLU A 1 -11.990 -1.119 -2.940 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.380 -0.678 -1.944 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.755 -0.422 -3.639 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.508 -4.821 -4.591 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.389 -6.410 -4.004 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.439 -5.305 -3.256 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.470 -5.136 -3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.681 -3.264 -2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.379 -3.366 -1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.738 -2.833 -3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.051 -2.710 -4.370 1.00 0.00 H new ATOM 18 N THR A 2 -11.240 -6.351 -1.202 1.00 0.00 N ATOM 19 CA THR A 2 -11.092 -7.180 -0.011 1.00 0.00 C ATOM 20 C THR A 2 -10.327 -6.432 1.079 1.00 0.00 C ATOM 21 O THR A 2 -10.029 -5.246 0.939 1.00 0.00 O ATOM 22 CB THR A 2 -10.369 -8.481 -0.360 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.526 -8.299 -1.485 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.312 -9.622 -0.674 1.00 0.00 C ATOM 0 H THR A 2 -10.376 -6.205 -1.725 1.00 0.00 H new ATOM 0 HA THR A 2 -12.087 -7.416 0.367 1.00 0.00 H new ATOM 0 HB THR A 2 -9.793 -8.740 0.528 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.071 -9.142 -1.692 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.735 -10.515 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.945 -9.820 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.936 -9.354 -1.526 1.00 0.00 H new ATOM 32 N SER A 3 -10.014 -7.132 2.164 1.00 0.00 N ATOM 33 CA SER A 3 -9.285 -6.533 3.275 1.00 0.00 C ATOM 34 C SER A 3 -7.788 -6.494 2.983 1.00 0.00 C ATOM 35 O SER A 3 -7.078 -5.605 3.454 1.00 0.00 O ATOM 36 CB SER A 3 -9.543 -7.316 4.564 1.00 0.00 C ATOM 37 OG SER A 3 -10.904 -7.230 4.949 1.00 0.00 O ATOM 0 H SER A 3 -10.254 -8.114 2.297 1.00 0.00 H new ATOM 0 HA SER A 3 -9.641 -5.511 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.268 -8.361 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.911 -6.927 5.362 1.00 0.00 H new ATOM 0 HG SER A 3 -11.043 -7.740 5.774 1.00 0.00 H new ATOM 43 N GLU A 4 -7.316 -7.463 2.205 1.00 0.00 N ATOM 44 CA GLU A 4 -5.905 -7.541 1.851 1.00 0.00 C ATOM 45 C GLU A 4 -5.479 -6.336 1.019 1.00 0.00 C ATOM 46 O GLU A 4 -4.392 -5.791 1.212 1.00 0.00 O ATOM 47 CB GLU A 4 -5.624 -8.834 1.084 1.00 0.00 C ATOM 48 CG GLU A 4 -6.650 -9.142 0.003 1.00 0.00 C ATOM 49 CD GLU A 4 -6.028 -9.259 -1.375 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.345 -10.272 -1.634 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.227 -8.339 -2.196 1.00 0.00 O ATOM 0 H GLU A 4 -7.892 -8.205 1.808 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.325 -7.539 2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.637 -8.767 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.593 -9.664 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.161 -10.073 0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.406 -8.357 -0.009 1.00 0.00 H new ATOM 58 N GLU A 5 -6.339 -5.924 0.093 1.00 0.00 N ATOM 59 CA GLU A 5 -6.045 -4.781 -0.765 1.00 0.00 C ATOM 60 C GLU A 5 -6.189 -3.473 0.003 1.00 0.00 C ATOM 61 O GLU A 5 -5.515 -2.487 -0.296 1.00 0.00 O ATOM 62 CB GLU A 5 -6.968 -4.778 -1.987 1.00 0.00 C ATOM 63 CG GLU A 5 -8.443 -4.666 -1.638 1.00 0.00 C ATOM 64 CD GLU A 5 -8.860 -3.246 -1.304 1.00 0.00 C ATOM 65 OE1 GLU A 5 -8.173 -2.305 -1.753 1.00 0.00 O ATOM 66 OE2 GLU A 5 -9.874 -3.076 -0.594 1.00 0.00 O ATOM 0 H GLU A 5 -7.243 -6.363 -0.082 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.012 -4.870 -1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.693 -3.947 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.807 -5.694 -2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.039 -5.028 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.661 -5.314 -0.789 1.00 0.00 H new ATOM 73 N ARG A 6 -7.074 -3.469 0.996 1.00 0.00 N ATOM 74 CA ARG A 6 -7.307 -2.281 1.809 1.00 0.00 C ATOM 75 C ARG A 6 -6.210 -2.111 2.856 1.00 0.00 C ATOM 76 O ARG A 6 -5.887 -0.992 3.253 1.00 0.00 O ATOM 77 CB ARG A 6 -8.672 -2.365 2.493 1.00 0.00 C ATOM 78 CG ARG A 6 -9.041 -1.113 3.270 1.00 0.00 C ATOM 79 CD ARG A 6 -10.543 -0.877 3.272 1.00 0.00 C ATOM 80 NE ARG A 6 -11.059 -0.645 4.620 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.961 0.517 5.261 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.370 1.555 4.681 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.456 0.643 6.485 1.00 0.00 N ATOM 0 H ARG A 6 -7.641 -4.276 1.256 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.291 -1.413 1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.436 -2.553 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.677 -3.218 3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.685 -1.203 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.537 -0.251 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.776 -0.019 2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.046 -1.739 2.835 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.521 -1.419 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.988 1.464 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.298 2.443 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.912 -0.151 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.381 1.534 6.976 1.00 0.00 H new ATOM 97 N ALA A 7 -5.640 -3.228 3.298 1.00 0.00 N ATOM 98 CA ALA A 7 -4.581 -3.199 4.299 1.00 0.00 C ATOM 99 C ALA A 7 -3.242 -2.826 3.671 1.00 0.00 C ATOM 100 O ALA A 7 -2.393 -2.210 4.315 1.00 0.00 O ATOM 101 CB ALA A 7 -4.480 -4.544 5.002 1.00 0.00 C ATOM 0 H ALA A 7 -5.894 -4.163 2.979 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.833 -2.436 5.035 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.685 -4.507 5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.427 -4.770 5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.256 -5.321 4.271 1.00 0.00 H new ATOM 107 N ALA A 8 -3.060 -3.203 2.409 1.00 0.00 N ATOM 108 CA ALA A 8 -1.824 -2.909 1.694 1.00 0.00 C ATOM 109 C ALA A 8 -1.902 -1.560 0.984 1.00 0.00 C ATOM 110 O ALA A 8 -0.878 -0.941 0.695 1.00 0.00 O ATOM 111 CB ALA A 8 -1.518 -4.015 0.695 1.00 0.00 C ATOM 0 H ALA A 8 -3.753 -3.713 1.861 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.017 -2.857 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.593 -3.783 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.407 -4.962 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.335 -4.093 -0.023 1.00 0.00 H new ATOM 117 N ARG A 9 -3.121 -1.111 0.704 1.00 0.00 N ATOM 118 CA ARG A 9 -3.332 0.164 0.026 1.00 0.00 C ATOM 119 C ARG A 9 -2.684 1.310 0.799 1.00 0.00 C ATOM 120 O ARG A 9 -2.248 2.299 0.211 1.00 0.00 O ATOM 121 CB ARG A 9 -4.829 0.429 -0.148 1.00 0.00 C ATOM 122 CG ARG A 9 -5.290 0.389 -1.597 1.00 0.00 C ATOM 123 CD ARG A 9 -5.621 1.779 -2.118 1.00 0.00 C ATOM 124 NE ARG A 9 -6.611 1.740 -3.191 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.330 1.401 -4.447 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.092 1.071 -4.791 1.00 0.00 N ATOM 127 NH2 ARG A 9 -7.290 1.391 -5.361 1.00 0.00 N ATOM 0 H ARG A 9 -3.979 -1.611 0.936 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.863 0.107 -0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.389 -0.311 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.068 1.405 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.510 -0.056 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.168 -0.251 -1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.997 2.393 -1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.711 2.256 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.574 1.987 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.350 1.076 -4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.882 0.812 -5.755 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.244 1.643 -5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.075 1.131 -6.324 1.00 0.00 H new ATOM 141 N LEU A 10 -2.627 1.168 2.119 1.00 0.00 N ATOM 142 CA LEU A 10 -2.035 2.191 2.971 1.00 0.00 C ATOM 143 C LEU A 10 -0.685 1.736 3.521 1.00 0.00 C ATOM 144 O LEU A 10 0.166 2.559 3.859 1.00 0.00 O ATOM 145 CB LEU A 10 -2.979 2.531 4.125 1.00 0.00 C ATOM 146 CG LEU A 10 -4.391 2.947 3.705 1.00 0.00 C ATOM 147 CD1 LEU A 10 -5.327 1.748 3.724 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.916 4.051 4.612 1.00 0.00 C ATOM 0 H LEU A 10 -2.983 0.355 2.621 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.875 3.082 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.052 1.664 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.538 3.338 4.710 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.347 3.333 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.326 2.062 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.961 0.990 3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.365 1.332 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.921 4.333 4.298 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.945 3.693 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.259 4.918 4.548 1.00 0.00 H new ATOM 160 N ALA A 11 -0.495 0.423 3.609 1.00 0.00 N ATOM 161 CA ALA A 11 0.752 -0.136 4.118 1.00 0.00 C ATOM 162 C ALA A 11 1.948 0.347 3.306 1.00 0.00 C ATOM 163 O ALA A 11 3.062 0.444 3.820 1.00 0.00 O ATOM 164 CB ALA A 11 0.689 -1.657 4.112 1.00 0.00 C ATOM 0 H ALA A 11 -1.188 -0.273 3.335 1.00 0.00 H new ATOM 0 HA ALA A 11 0.881 0.210 5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.626 -2.061 4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.134 -1.990 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.530 -2.011 3.093 1.00 0.00 H new ATOM 170 N LYS A 12 1.712 0.649 2.033 1.00 0.00 N ATOM 171 CA LYS A 12 2.772 1.121 1.150 1.00 0.00 C ATOM 172 C LYS A 12 2.316 2.338 0.351 1.00 0.00 C ATOM 173 O LYS A 12 2.556 2.429 -0.854 1.00 0.00 O ATOM 174 CB LYS A 12 3.208 0.005 0.200 1.00 0.00 C ATOM 175 CG LYS A 12 2.094 -0.489 -0.708 1.00 0.00 C ATOM 176 CD LYS A 12 2.424 -1.846 -1.309 1.00 0.00 C ATOM 177 CE LYS A 12 1.791 -2.976 -0.514 1.00 0.00 C ATOM 178 NZ LYS A 12 1.270 -4.055 -1.399 1.00 0.00 N ATOM 0 H LYS A 12 0.796 0.575 1.590 1.00 0.00 H new ATOM 0 HA LYS A 12 3.621 1.414 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.034 0.364 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.587 -0.833 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.165 -0.557 -0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.928 0.233 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.072 -1.884 -2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.505 -1.980 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.528 -3.394 0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.977 -2.581 0.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.970 -4.865 -0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.458 -3.697 -1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.018 -4.357 -2.055 1.00 0.00 H new ATOM 192 N MET A 13 1.657 3.272 1.029 1.00 0.00 N ATOM 193 CA MET A 13 1.168 4.484 0.381 1.00 0.00 C ATOM 194 C MET A 13 0.856 5.565 1.410 1.00 0.00 C ATOM 195 O MET A 13 -0.110 6.314 1.266 1.00 0.00 O ATOM 196 CB MET A 13 -0.079 4.174 -0.451 1.00 0.00 C ATOM 197 CG MET A 13 0.026 4.632 -1.897 1.00 0.00 C ATOM 198 SD MET A 13 -1.524 5.303 -2.529 1.00 0.00 S ATOM 199 CE MET A 13 -0.959 6.104 -4.028 1.00 0.00 C ATOM 0 H MET A 13 1.449 3.213 2.026 1.00 0.00 H new ATOM 0 HA MET A 13 1.952 4.856 -0.279 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.261 3.100 -0.431 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.942 4.652 0.011 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.805 5.390 -1.978 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.333 3.791 -2.519 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.806 6.568 -4.534 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.223 6.868 -3.777 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.504 5.364 -4.686 1.00 0.00 H new ATOM 209 N SER A 14 1.680 5.641 2.449 1.00 0.00 N ATOM 210 CA SER A 14 1.493 6.632 3.503 1.00 0.00 C ATOM 211 C SER A 14 2.830 7.030 4.120 1.00 0.00 C ATOM 212 O SER A 14 2.975 7.074 5.342 1.00 0.00 O ATOM 213 CB SER A 14 0.559 6.087 4.584 1.00 0.00 C ATOM 214 OG SER A 14 -0.303 7.100 5.074 1.00 0.00 O ATOM 0 H SER A 14 2.484 5.028 2.584 1.00 0.00 H new ATOM 0 HA SER A 14 1.042 7.519 3.058 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.033 5.267 4.177 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.148 5.678 5.405 1.00 0.00 H new ATOM 0 HG SER A 14 -0.891 6.725 5.763 1.00 0.00 H new ATOM 220 N ALA A 15 3.807 7.317 3.265 1.00 0.00 N ATOM 221 CA ALA A 15 5.133 7.711 3.724 1.00 0.00 C ATOM 222 C ALA A 15 6.036 8.070 2.549 1.00 0.00 C ATOM 223 O ALA A 15 5.576 8.194 1.414 1.00 0.00 O ATOM 224 CB ALA A 15 5.759 6.598 4.551 1.00 0.00 C ATOM 0 H ALA A 15 3.704 7.284 2.251 1.00 0.00 H new ATOM 0 HA ALA A 15 5.025 8.597 4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.749 6.907 4.887 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.130 6.391 5.417 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.847 5.698 3.943 1.00 0.00 H new ATOM 230 N TYR A 16 7.325 8.235 2.828 1.00 0.00 N ATOM 231 CA TYR A 16 8.294 8.579 1.794 1.00 0.00 C ATOM 232 C TYR A 16 8.475 7.426 0.812 1.00 0.00 C ATOM 233 O TYR A 16 9.076 6.404 1.144 1.00 0.00 O ATOM 234 CB TYR A 16 9.639 8.944 2.427 1.00 0.00 C ATOM 235 CG TYR A 16 10.212 10.250 1.923 1.00 0.00 C ATOM 236 CD1 TYR A 16 10.780 10.339 0.658 1.00 0.00 C ATOM 237 CD2 TYR A 16 10.185 11.392 2.712 1.00 0.00 C ATOM 238 CE1 TYR A 16 11.305 11.530 0.194 1.00 0.00 C ATOM 239 CE2 TYR A 16 10.708 12.588 2.255 1.00 0.00 C ATOM 240 CZ TYR A 16 11.266 12.651 0.996 1.00 0.00 C ATOM 241 OH TYR A 16 11.788 13.839 0.537 1.00 0.00 O ATOM 0 H TYR A 16 7.723 8.136 3.762 1.00 0.00 H new ATOM 0 HA TYR A 16 7.913 9.441 1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.518 9.004 3.509 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.353 8.144 2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 16 10.812 9.463 0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.748 11.346 3.699 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.744 11.583 -0.792 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.679 13.468 2.881 1.00 0.00 H new ATOM 0 HH TYR A 16 11.680 14.530 1.223 1.00 0.00 H new ATOM 251 N ALA A 17 7.950 7.596 -0.397 1.00 0.00 N ATOM 252 CA ALA A 17 8.054 6.569 -1.426 1.00 0.00 C ATOM 253 C ALA A 17 7.663 7.119 -2.793 1.00 0.00 C ATOM 254 O ALA A 17 6.807 7.997 -2.898 1.00 0.00 O ATOM 255 CB ALA A 17 7.183 5.374 -1.068 1.00 0.00 C ATOM 0 H ALA A 17 7.448 8.435 -0.688 1.00 0.00 H new ATOM 0 HA ALA A 17 9.094 6.246 -1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.270 4.615 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.510 4.958 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.144 5.693 -0.987 1.00 0.00 H new ATOM 261 N ALA A 18 8.297 6.598 -3.838 1.00 0.00 N ATOM 262 CA ALA A 18 8.015 7.038 -5.200 1.00 0.00 C ATOM 263 C ALA A 18 8.293 8.528 -5.364 1.00 0.00 C ATOM 264 O ALA A 18 7.407 9.361 -5.171 1.00 0.00 O ATOM 265 CB ALA A 18 6.572 6.725 -5.566 1.00 0.00 C ATOM 0 H ALA A 18 9.009 5.871 -3.768 1.00 0.00 H new ATOM 0 HA ALA A 18 8.676 6.496 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.375 7.058 -6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.404 5.650 -5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.902 7.242 -4.879 1.00 0.00 H new ATOM 271 N GLN A 19 9.530 8.858 -5.722 1.00 0.00 N ATOM 272 CA GLN A 19 9.925 10.249 -5.912 1.00 0.00 C ATOM 273 C GLN A 19 9.604 10.716 -7.327 1.00 0.00 C ATOM 274 O GLN A 19 9.301 11.889 -7.551 1.00 0.00 O ATOM 275 CB GLN A 19 11.419 10.419 -5.633 1.00 0.00 C ATOM 276 CG GLN A 19 11.772 11.754 -4.995 1.00 0.00 C ATOM 277 CD GLN A 19 13.209 11.811 -4.518 1.00 0.00 C ATOM 278 OE1 GLN A 19 14.014 10.933 -4.828 1.00 0.00 O ATOM 279 NE2 GLN A 19 13.540 12.850 -3.760 1.00 0.00 N ATOM 0 H GLN A 19 10.276 8.181 -5.886 1.00 0.00 H new ATOM 0 HA GLN A 19 9.359 10.861 -5.209 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.752 9.614 -4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.969 10.316 -6.569 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.601 12.553 -5.716 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.106 11.937 -4.152 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.840 13.555 -3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 19 14.494 12.943 -3.411 1.00 0.00 H new ATOM 288 N ARG A 20 9.671 9.792 -8.280 1.00 0.00 N ATOM 289 CA ARG A 20 9.388 10.110 -9.675 1.00 0.00 C ATOM 290 C ARG A 20 8.249 9.247 -10.209 1.00 0.00 C ATOM 291 O ARG A 20 7.303 9.754 -10.813 1.00 0.00 O ATOM 292 CB ARG A 20 10.640 9.908 -10.530 1.00 0.00 C ATOM 293 CG ARG A 20 11.793 10.822 -10.145 1.00 0.00 C ATOM 294 CD ARG A 20 12.315 11.601 -11.341 1.00 0.00 C ATOM 295 NE ARG A 20 13.460 10.943 -11.966 1.00 0.00 N ATOM 296 CZ ARG A 20 14.702 11.005 -11.491 1.00 0.00 C ATOM 297 NH1 ARG A 20 14.964 11.693 -10.387 1.00 0.00 N ATOM 298 NH2 ARG A 20 15.685 10.376 -12.120 1.00 0.00 N ATOM 0 H ARG A 20 9.919 8.817 -8.112 1.00 0.00 H new ATOM 0 HA ARG A 20 9.084 11.155 -9.729 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.965 8.871 -10.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.387 10.077 -11.577 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.464 11.518 -9.373 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.601 10.229 -9.716 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.517 11.715 -12.075 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.602 12.603 -11.023 1.00 0.00 H new ATOM 0 HE ARG A 20 13.298 10.404 -12.817 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.212 12.178 -9.898 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.918 11.737 -10.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.490 9.844 -12.968 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.637 10.424 -11.756 1.00 0.00 H new ATOM 312 N LEU A 21 8.346 7.941 -9.982 1.00 0.00 N ATOM 313 CA LEU A 21 7.324 7.007 -10.439 1.00 0.00 C ATOM 314 C LEU A 21 5.983 7.300 -9.772 1.00 0.00 C ATOM 315 O LEU A 21 5.879 8.191 -8.929 1.00 0.00 O ATOM 316 CB LEU A 21 7.753 5.566 -10.149 1.00 0.00 C ATOM 317 CG LEU A 21 8.015 4.707 -11.388 1.00 0.00 C ATOM 318 CD1 LEU A 21 6.718 4.439 -12.136 1.00 0.00 C ATOM 319 CD2 LEU A 21 9.027 5.385 -12.300 1.00 0.00 C ATOM 0 H LEU A 21 9.122 7.506 -9.484 1.00 0.00 H new ATOM 0 HA LEU A 21 7.207 7.131 -11.516 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.658 5.588 -9.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.979 5.086 -9.550 1.00 0.00 H new ATOM 0 HG LEU A 21 8.428 3.752 -11.064 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.924 3.827 -13.014 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.023 3.913 -11.482 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.276 5.385 -12.449 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.202 4.761 -13.176 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.640 6.354 -12.616 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.964 5.526 -11.762 1.00 0.00 H new ATOM 331 N ALA A 22 4.960 6.543 -10.154 1.00 0.00 N ATOM 332 CA ALA A 22 3.626 6.720 -9.593 1.00 0.00 C ATOM 333 C ALA A 22 3.094 8.121 -9.876 1.00 0.00 C ATOM 334 O ALA A 22 3.182 9.012 -9.032 1.00 0.00 O ATOM 335 CB ALA A 22 3.645 6.453 -8.095 1.00 0.00 C ATOM 0 H ALA A 22 5.029 5.801 -10.850 1.00 0.00 H new ATOM 0 HA ALA A 22 2.959 6.003 -10.071 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.643 6.589 -7.689 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.976 5.431 -7.912 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.330 7.148 -7.610 1.00 0.00 H new ATOM 341 N ASN A 23 2.540 8.308 -11.069 1.00 0.00 N ATOM 342 CA ASN A 23 1.992 9.600 -11.465 1.00 0.00 C ATOM 343 C ASN A 23 0.487 9.505 -11.698 1.00 0.00 C ATOM 344 O ASN A 23 -0.148 10.560 -11.899 1.00 0.00 O ATOM 345 CB ASN A 23 2.685 10.106 -12.731 1.00 0.00 C ATOM 346 CG ASN A 23 3.858 11.016 -12.423 1.00 0.00 C ATOM 347 OD1 ASN A 23 4.057 11.427 -11.280 1.00 0.00 O ATOM 348 ND2 ASN A 23 4.642 11.337 -13.445 1.00 0.00 N ATOM 349 OXT ASN A 23 -0.043 8.374 -11.679 1.00 0.00 O ATOM 0 H ASN A 23 2.459 7.580 -11.779 1.00 0.00 H new ATOM 0 HA ASN A 23 2.172 10.306 -10.654 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.033 9.255 -13.317 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.964 10.643 -13.347 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.446 11.947 -13.299 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.440 10.974 -14.376 1.00 0.00 H new TER 356 ASN A 23