USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 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 USER MOD Single : A 3 SER OG : rot 92:sc= 0.0697 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 120:sc=-0.00978 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.22 K(o=-0.22,f=-1.7!) USER MOD Single : A 23 ASN : amide:sc= -0.184 K(o=-0.18,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.552 -7.794 -4.903 1.00 0.00 N ATOM 2 CA GLU A 1 -12.314 -6.849 -3.780 1.00 0.00 C ATOM 3 C GLU A 1 -12.208 -7.588 -2.451 1.00 0.00 C ATOM 4 O GLU A 1 -13.100 -8.350 -2.079 1.00 0.00 O ATOM 5 CB GLU A 1 -13.467 -5.845 -3.736 1.00 0.00 C ATOM 6 CG GLU A 1 -13.029 -4.430 -3.395 1.00 0.00 C ATOM 7 CD GLU A 1 -14.164 -3.584 -2.850 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.029 -4.138 -2.140 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.187 -2.368 -3.134 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.620 -7.263 -5.795 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.763 -8.470 -4.961 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.439 -8.311 -4.739 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.369 -6.330 -3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.969 -5.838 -4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.199 -6.177 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.225 -4.470 -2.660 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.622 -3.954 -4.287 1.00 0.00 H new ATOM 18 N THR A 2 -11.110 -7.359 -1.739 1.00 0.00 N ATOM 19 CA THR A 2 -10.886 -8.002 -0.450 1.00 0.00 C ATOM 20 C THR A 2 -10.243 -7.035 0.538 1.00 0.00 C ATOM 21 O THR A 2 -9.556 -6.093 0.141 1.00 0.00 O ATOM 22 CB THR A 2 -10.002 -9.240 -0.621 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.839 -8.926 -1.366 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.702 -10.383 -1.322 1.00 0.00 C ATOM 0 H THR A 2 -10.361 -6.732 -2.033 1.00 0.00 H new ATOM 0 HA THR A 2 -11.854 -8.307 -0.052 1.00 0.00 H new ATOM 0 HB THR A 2 -9.749 -9.557 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.286 -9.729 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.019 -11.228 -1.410 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.577 -10.682 -0.745 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.014 -10.063 -2.316 1.00 0.00 H new ATOM 32 N SER A 3 -10.468 -7.274 1.825 1.00 0.00 N ATOM 33 CA SER A 3 -9.911 -6.423 2.870 1.00 0.00 C ATOM 34 C SER A 3 -8.387 -6.424 2.818 1.00 0.00 C ATOM 35 O SER A 3 -7.743 -5.432 3.162 1.00 0.00 O ATOM 36 CB SER A 3 -10.386 -6.894 4.246 1.00 0.00 C ATOM 37 OG SER A 3 -11.602 -7.614 4.148 1.00 0.00 O ATOM 0 H SER A 3 -11.032 -8.050 2.170 1.00 0.00 H new ATOM 0 HA SER A 3 -10.261 -5.405 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.622 -7.525 4.701 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.521 -6.034 4.901 1.00 0.00 H new ATOM 0 HG SER A 3 -11.409 -8.570 4.050 1.00 0.00 H new ATOM 43 N GLU A 4 -7.815 -7.543 2.385 1.00 0.00 N ATOM 44 CA GLU A 4 -6.365 -7.675 2.288 1.00 0.00 C ATOM 45 C GLU A 4 -5.783 -6.615 1.357 1.00 0.00 C ATOM 46 O GLU A 4 -4.698 -6.088 1.603 1.00 0.00 O ATOM 47 CB GLU A 4 -5.993 -9.072 1.787 1.00 0.00 C ATOM 48 CG GLU A 4 -4.846 -9.707 2.556 1.00 0.00 C ATOM 49 CD GLU A 4 -5.320 -10.732 3.569 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.458 -10.593 4.066 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.553 -11.672 3.865 1.00 0.00 O ATOM 0 H GLU A 4 -8.334 -8.372 2.095 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.943 -7.529 3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.868 -9.719 1.856 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.723 -9.011 0.733 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.163 -10.185 1.854 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.282 -8.928 3.069 1.00 0.00 H new ATOM 58 N GLU A 5 -6.510 -6.309 0.288 1.00 0.00 N ATOM 59 CA GLU A 5 -6.066 -5.313 -0.680 1.00 0.00 C ATOM 60 C GLU A 5 -6.069 -3.917 -0.064 1.00 0.00 C ATOM 61 O GLU A 5 -5.205 -3.093 -0.363 1.00 0.00 O ATOM 62 CB GLU A 5 -6.961 -5.338 -1.919 1.00 0.00 C ATOM 63 CG GLU A 5 -6.583 -6.418 -2.921 1.00 0.00 C ATOM 64 CD GLU A 5 -6.183 -5.851 -4.269 1.00 0.00 C ATOM 65 OE1 GLU A 5 -5.332 -4.938 -4.300 1.00 0.00 O ATOM 66 OE2 GLU A 5 -6.720 -6.321 -5.294 1.00 0.00 O ATOM 0 H GLU A 5 -7.410 -6.737 0.070 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.046 -5.559 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.995 -5.489 -1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.915 -4.366 -2.410 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.758 -7.007 -2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.426 -7.097 -3.052 1.00 0.00 H new ATOM 73 N ARG A 6 -7.048 -3.659 0.797 1.00 0.00 N ATOM 74 CA ARG A 6 -7.165 -2.363 1.456 1.00 0.00 C ATOM 75 C ARG A 6 -6.014 -2.143 2.434 1.00 0.00 C ATOM 76 O ARG A 6 -5.583 -1.011 2.655 1.00 0.00 O ATOM 77 CB ARG A 6 -8.502 -2.260 2.192 1.00 0.00 C ATOM 78 CG ARG A 6 -9.016 -0.836 2.323 1.00 0.00 C ATOM 79 CD ARG A 6 -8.711 -0.253 3.694 1.00 0.00 C ATOM 80 NE ARG A 6 -9.910 0.262 4.349 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.831 -0.510 4.921 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.691 -1.830 4.925 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.895 0.038 5.492 1.00 0.00 N ATOM 0 H ARG A 6 -7.772 -4.330 1.055 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.120 -1.589 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.245 -2.858 1.664 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.394 -2.691 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.562 -0.213 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.092 -0.820 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.257 -1.020 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.980 0.550 3.592 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.050 1.272 4.369 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.874 -2.258 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.400 -2.417 5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.008 1.052 5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.600 -0.554 5.930 1.00 0.00 H new ATOM 97 N ALA A 7 -5.523 -3.231 3.017 1.00 0.00 N ATOM 98 CA ALA A 7 -4.424 -3.157 3.971 1.00 0.00 C ATOM 99 C ALA A 7 -3.136 -2.709 3.289 1.00 0.00 C ATOM 100 O ALA A 7 -2.304 -2.030 3.893 1.00 0.00 O ATOM 101 CB ALA A 7 -4.222 -4.502 4.651 1.00 0.00 C ATOM 0 H ALA A 7 -5.869 -4.175 2.845 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.682 -2.416 4.727 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.398 -4.431 5.361 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.133 -4.783 5.180 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.990 -5.258 3.901 1.00 0.00 H new ATOM 107 N ALA A 8 -2.977 -3.092 2.026 1.00 0.00 N ATOM 108 CA ALA A 8 -1.789 -2.729 1.262 1.00 0.00 C ATOM 109 C ALA A 8 -1.764 -1.234 0.963 1.00 0.00 C ATOM 110 O ALA A 8 -0.698 -0.629 0.859 1.00 0.00 O ATOM 111 CB ALA A 8 -1.731 -3.528 -0.033 1.00 0.00 C ATOM 0 H ALA A 8 -3.655 -3.653 1.511 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.913 -2.967 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.840 -3.248 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.695 -4.593 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.617 -3.316 -0.631 1.00 0.00 H new ATOM 117 N ARG A 9 -2.947 -0.643 0.828 1.00 0.00 N ATOM 118 CA ARG A 9 -3.063 0.782 0.542 1.00 0.00 C ATOM 119 C ARG A 9 -2.790 1.612 1.793 1.00 0.00 C ATOM 120 O ARG A 9 -2.277 2.728 1.710 1.00 0.00 O ATOM 121 CB ARG A 9 -4.455 1.101 -0.008 1.00 0.00 C ATOM 122 CG ARG A 9 -4.433 1.735 -1.389 1.00 0.00 C ATOM 123 CD ARG A 9 -5.624 1.294 -2.224 1.00 0.00 C ATOM 124 NE ARG A 9 -6.893 1.675 -1.611 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.407 2.902 -1.672 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.764 3.868 -2.316 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.568 3.165 -1.088 1.00 0.00 N ATOM 0 H ARG A 9 -3.839 -1.130 0.912 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.317 1.040 -0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.040 0.182 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.964 1.773 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.437 2.821 -1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.509 1.464 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.554 1.737 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.595 0.212 -2.354 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.417 0.960 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.871 3.673 -2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.163 4.806 -2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.068 2.427 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.961 4.105 -1.135 1.00 0.00 H new ATOM 141 N LEU A 10 -3.140 1.059 2.950 1.00 0.00 N ATOM 142 CA LEU A 10 -2.935 1.749 4.219 1.00 0.00 C ATOM 143 C LEU A 10 -1.532 1.492 4.759 1.00 0.00 C ATOM 144 O LEU A 10 -0.923 2.366 5.376 1.00 0.00 O ATOM 145 CB LEU A 10 -3.978 1.297 5.243 1.00 0.00 C ATOM 146 CG LEU A 10 -5.414 1.233 4.718 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.198 0.147 5.440 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.098 2.582 4.876 1.00 0.00 C ATOM 0 H LEU A 10 -3.566 0.136 3.035 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.047 2.819 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.698 0.311 5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.948 1.977 6.094 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.383 0.985 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.217 0.116 5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.718 -0.818 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.221 0.364 6.508 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.118 2.519 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.118 2.858 5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.548 3.337 4.313 1.00 0.00 H new ATOM 160 N ALA A 11 -1.024 0.287 4.522 1.00 0.00 N ATOM 161 CA ALA A 11 0.308 -0.086 4.984 1.00 0.00 C ATOM 162 C ALA A 11 1.386 0.479 4.066 1.00 0.00 C ATOM 163 O ALA A 11 2.416 0.969 4.530 1.00 0.00 O ATOM 164 CB ALA A 11 0.429 -1.599 5.077 1.00 0.00 C ATOM 0 H ALA A 11 -1.515 -0.448 4.013 1.00 0.00 H new ATOM 0 HA ALA A 11 0.455 0.340 5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.428 -1.864 5.423 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.311 -1.981 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.257 -2.039 4.095 1.00 0.00 H new ATOM 170 N LYS A 12 1.142 0.407 2.761 1.00 0.00 N ATOM 171 CA LYS A 12 2.093 0.911 1.778 1.00 0.00 C ATOM 172 C LYS A 12 3.434 0.194 1.897 1.00 0.00 C ATOM 173 O LYS A 12 4.483 0.765 1.603 1.00 0.00 O ATOM 174 CB LYS A 12 2.291 2.418 1.954 1.00 0.00 C ATOM 175 CG LYS A 12 3.119 3.056 0.851 1.00 0.00 C ATOM 176 CD LYS A 12 2.704 4.498 0.605 1.00 0.00 C ATOM 177 CE LYS A 12 3.136 4.975 -0.772 1.00 0.00 C ATOM 178 NZ LYS A 12 4.612 5.151 -0.860 1.00 0.00 N ATOM 0 H LYS A 12 0.294 0.005 2.361 1.00 0.00 H new ATOM 0 HA LYS A 12 1.686 0.718 0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.315 2.902 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.775 2.603 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.175 3.021 1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.006 2.482 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.622 4.587 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.144 5.140 1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.810 4.256 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.643 5.920 -1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.866 5.477 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.920 5.856 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.082 4.243 -0.668 1.00 0.00 H new ATOM 192 N MET A 13 3.391 -1.062 2.331 1.00 0.00 N ATOM 193 CA MET A 13 4.602 -1.857 2.489 1.00 0.00 C ATOM 194 C MET A 13 4.903 -2.649 1.220 1.00 0.00 C ATOM 195 O MET A 13 6.062 -2.876 0.877 1.00 0.00 O ATOM 196 CB MET A 13 4.460 -2.810 3.678 1.00 0.00 C ATOM 197 CG MET A 13 4.980 -2.232 4.986 1.00 0.00 C ATOM 198 SD MET A 13 6.310 -3.216 5.705 1.00 0.00 S ATOM 199 CE MET A 13 5.381 -4.295 6.792 1.00 0.00 C ATOM 0 H MET A 13 2.530 -1.550 2.579 1.00 0.00 H new ATOM 0 HA MET A 13 5.432 -1.176 2.675 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.409 -3.073 3.799 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.997 -3.733 3.459 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.338 -1.217 4.813 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.159 -2.163 5.699 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.066 -4.966 7.310 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.838 -3.695 7.523 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.673 -4.881 6.205 1.00 0.00 H new ATOM 209 N SER A 14 3.848 -3.066 0.528 1.00 0.00 N ATOM 210 CA SER A 14 3.996 -3.833 -0.704 1.00 0.00 C ATOM 211 C SER A 14 4.720 -3.015 -1.769 1.00 0.00 C ATOM 212 O SER A 14 4.097 -2.257 -2.514 1.00 0.00 O ATOM 213 CB SER A 14 2.626 -4.271 -1.225 1.00 0.00 C ATOM 214 OG SER A 14 1.609 -3.381 -0.798 1.00 0.00 O ATOM 0 H SER A 14 2.881 -2.886 0.799 1.00 0.00 H new ATOM 0 HA SER A 14 4.592 -4.718 -0.482 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.644 -4.312 -2.314 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.404 -5.278 -0.872 1.00 0.00 H new ATOM 0 HG SER A 14 1.169 -2.987 -1.580 1.00 0.00 H new ATOM 220 N ALA A 15 6.038 -3.175 -1.837 1.00 0.00 N ATOM 221 CA ALA A 15 6.845 -2.453 -2.811 1.00 0.00 C ATOM 222 C ALA A 15 7.872 -3.370 -3.462 1.00 0.00 C ATOM 223 O ALA A 15 8.041 -3.364 -4.682 1.00 0.00 O ATOM 224 CB ALA A 15 7.534 -1.267 -2.150 1.00 0.00 C ATOM 0 H ALA A 15 6.569 -3.799 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 15 6.182 -2.084 -3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.134 -0.736 -2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.783 -0.592 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.179 -1.623 -1.347 1.00 0.00 H new ATOM 230 N TYR A 16 8.555 -4.156 -2.640 1.00 0.00 N ATOM 231 CA TYR A 16 9.569 -5.083 -3.134 1.00 0.00 C ATOM 232 C TYR A 16 8.935 -6.401 -3.569 1.00 0.00 C ATOM 233 O TYR A 16 9.412 -7.053 -4.497 1.00 0.00 O ATOM 234 CB TYR A 16 10.621 -5.341 -2.054 1.00 0.00 C ATOM 235 CG TYR A 16 11.990 -5.664 -2.607 1.00 0.00 C ATOM 236 CD1 TYR A 16 12.885 -4.652 -2.934 1.00 0.00 C ATOM 237 CD2 TYR A 16 12.389 -6.980 -2.803 1.00 0.00 C ATOM 238 CE1 TYR A 16 14.137 -4.944 -3.439 1.00 0.00 C ATOM 239 CE2 TYR A 16 13.640 -7.279 -3.308 1.00 0.00 C ATOM 240 CZ TYR A 16 14.510 -6.258 -3.625 1.00 0.00 C ATOM 241 OH TYR A 16 15.756 -6.552 -4.128 1.00 0.00 O ATOM 0 H TYR A 16 8.427 -4.171 -1.628 1.00 0.00 H new ATOM 0 HA TYR A 16 10.051 -4.630 -4.000 1.00 0.00 H new ATOM 0 HB2 TYR A 16 10.695 -4.462 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.289 -6.167 -1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 16 12.597 -3.621 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.710 -7.783 -2.557 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.821 -4.146 -3.687 1.00 0.00 H new ATOM 0 HE2 TYR A 16 13.935 -8.308 -3.454 1.00 0.00 H new ATOM 0 HH TYR A 16 15.860 -7.524 -4.196 1.00 0.00 H new ATOM 251 N ALA A 17 7.859 -6.786 -2.891 1.00 0.00 N ATOM 252 CA ALA A 17 7.160 -8.025 -3.207 1.00 0.00 C ATOM 253 C ALA A 17 5.789 -7.744 -3.812 1.00 0.00 C ATOM 254 O ALA A 17 4.831 -8.480 -3.574 1.00 0.00 O ATOM 255 CB ALA A 17 7.022 -8.885 -1.960 1.00 0.00 C ATOM 0 H ALA A 17 7.452 -6.257 -2.119 1.00 0.00 H new ATOM 0 HA ALA A 17 7.750 -8.567 -3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.498 -9.807 -2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.012 -9.124 -1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.457 -8.341 -1.203 1.00 0.00 H new ATOM 261 N ALA A 18 5.702 -6.673 -4.595 1.00 0.00 N ATOM 262 CA ALA A 18 4.448 -6.294 -5.235 1.00 0.00 C ATOM 263 C ALA A 18 4.655 -5.132 -6.201 1.00 0.00 C ATOM 264 O ALA A 18 4.046 -4.072 -6.055 1.00 0.00 O ATOM 265 CB ALA A 18 3.409 -5.933 -4.182 1.00 0.00 C ATOM 0 H ALA A 18 6.485 -6.053 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 18 4.086 -7.147 -5.809 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.477 -5.652 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.234 -6.792 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.772 -5.096 -3.585 1.00 0.00 H new ATOM 271 N GLN A 19 5.516 -5.341 -7.191 1.00 0.00 N ATOM 272 CA GLN A 19 5.803 -4.314 -8.184 1.00 0.00 C ATOM 273 C GLN A 19 5.966 -4.928 -9.571 1.00 0.00 C ATOM 274 O GLN A 19 6.730 -4.428 -10.396 1.00 0.00 O ATOM 275 CB GLN A 19 7.070 -3.544 -7.800 1.00 0.00 C ATOM 276 CG GLN A 19 6.937 -2.038 -7.960 1.00 0.00 C ATOM 277 CD GLN A 19 6.026 -1.418 -6.918 1.00 0.00 C ATOM 278 OE1 GLN A 19 4.803 -1.513 -7.011 1.00 0.00 O ATOM 279 NE2 GLN A 19 6.621 -0.778 -5.917 1.00 0.00 N ATOM 0 H GLN A 19 6.027 -6.213 -7.327 1.00 0.00 H new ATOM 0 HA GLN A 19 4.960 -3.623 -8.210 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.323 -3.770 -6.764 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.899 -3.895 -8.415 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.924 -1.581 -7.892 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.550 -1.815 -8.954 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.639 -0.724 -5.880 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.060 -0.341 -5.186 1.00 0.00 H new ATOM 288 N ARG A 20 5.242 -6.015 -9.819 1.00 0.00 N ATOM 289 CA ARG A 20 5.305 -6.699 -11.106 1.00 0.00 C ATOM 290 C ARG A 20 4.034 -7.503 -11.356 1.00 0.00 C ATOM 291 O ARG A 20 3.937 -8.667 -10.964 1.00 0.00 O ATOM 292 CB ARG A 20 6.525 -7.619 -11.158 1.00 0.00 C ATOM 293 CG ARG A 20 6.726 -8.437 -9.891 1.00 0.00 C ATOM 294 CD ARG A 20 6.881 -9.919 -10.197 1.00 0.00 C ATOM 295 NE ARG A 20 7.979 -10.522 -9.446 1.00 0.00 N ATOM 296 CZ ARG A 20 8.110 -11.832 -9.246 1.00 0.00 C ATOM 297 NH1 ARG A 20 7.214 -12.678 -9.740 1.00 0.00 N ATOM 298 NH2 ARG A 20 9.139 -12.296 -8.551 1.00 0.00 N ATOM 0 H ARG A 20 4.605 -6.441 -9.146 1.00 0.00 H new ATOM 0 HA ARG A 20 5.395 -5.945 -11.888 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.423 -8.297 -12.005 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.416 -7.017 -11.337 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.611 -8.080 -9.364 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.876 -8.290 -9.224 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.952 -10.437 -9.959 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.056 -10.052 -11.265 1.00 0.00 H new ATOM 0 HE ARG A 20 8.687 -9.903 -9.051 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.421 -12.325 -10.276 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.319 -13.681 -9.584 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.830 -11.650 -8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.240 -13.299 -8.397 1.00 0.00 H new ATOM 312 N LEU A 21 3.063 -6.878 -12.013 1.00 0.00 N ATOM 313 CA LEU A 21 1.799 -7.538 -12.316 1.00 0.00 C ATOM 314 C LEU A 21 1.770 -8.017 -13.765 1.00 0.00 C ATOM 315 O LEU A 21 1.768 -9.219 -14.032 1.00 0.00 O ATOM 316 CB LEU A 21 0.627 -6.587 -12.054 1.00 0.00 C ATOM 317 CG LEU A 21 -0.210 -6.917 -10.817 1.00 0.00 C ATOM 318 CD1 LEU A 21 0.585 -6.651 -9.548 1.00 0.00 C ATOM 319 CD2 LEU A 21 -1.501 -6.112 -10.819 1.00 0.00 C ATOM 0 H LEU A 21 3.127 -5.916 -12.346 1.00 0.00 H new ATOM 0 HA LEU A 21 1.704 -8.406 -11.664 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.017 -5.574 -11.951 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.026 -6.590 -12.927 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.465 -7.976 -10.845 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.027 -6.891 -8.678 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.482 -7.271 -9.544 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.871 -5.600 -9.511 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.085 -6.359 -9.932 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.266 -5.048 -10.814 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.078 -6.352 -11.712 1.00 0.00 H new ATOM 331 N ALA A 22 1.750 -7.069 -14.696 1.00 0.00 N ATOM 332 CA ALA A 22 1.723 -7.395 -16.116 1.00 0.00 C ATOM 333 C ALA A 22 3.120 -7.726 -16.630 1.00 0.00 C ATOM 334 O ALA A 22 4.122 -7.347 -16.023 1.00 0.00 O ATOM 335 CB ALA A 22 1.127 -6.241 -16.910 1.00 0.00 C ATOM 0 H ALA A 22 1.752 -6.070 -14.492 1.00 0.00 H new ATOM 0 HA ALA A 22 1.097 -8.277 -16.250 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.113 -6.497 -17.969 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.109 -6.052 -16.569 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.732 -5.346 -16.761 1.00 0.00 H new ATOM 341 N ASN A 23 3.179 -8.437 -17.752 1.00 0.00 N ATOM 342 CA ASN A 23 4.454 -8.820 -18.347 1.00 0.00 C ATOM 343 C ASN A 23 5.253 -7.589 -18.763 1.00 0.00 C ATOM 344 O ASN A 23 6.438 -7.747 -19.122 1.00 0.00 O ATOM 345 CB ASN A 23 4.223 -9.726 -19.558 1.00 0.00 C ATOM 346 CG ASN A 23 4.225 -11.197 -19.189 1.00 0.00 C ATOM 347 OD1 ASN A 23 4.560 -11.566 -18.063 1.00 0.00 O ATOM 348 ND2 ASN A 23 3.850 -12.045 -20.139 1.00 0.00 N ATOM 349 OXT ASN A 23 4.685 -6.477 -18.727 1.00 0.00 O ATOM 0 H ASN A 23 2.359 -8.759 -18.267 1.00 0.00 H new ATOM 0 HA ASN A 23 5.027 -9.366 -17.597 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.270 -9.472 -20.022 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.999 -9.540 -20.301 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.831 -13.047 -19.950 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.580 -11.694 -21.058 1.00 0.00 H new TER 356 ASN A 23