USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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+ -145:sc= -0.235 (180deg=-1.1!) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 5 GLN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -127:sc= -0.665 (180deg=-1.58!) 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.607 -8.259 -5.240 1.00 0.00 N ATOM 2 CA GLU A 1 -7.355 -6.972 -4.540 1.00 0.00 C ATOM 3 C GLU A 1 -8.297 -6.798 -3.353 1.00 0.00 C ATOM 4 O GLU A 1 -9.495 -7.058 -3.455 1.00 0.00 O ATOM 5 CB GLU A 1 -7.546 -5.829 -5.538 1.00 0.00 C ATOM 6 CG GLU A 1 -6.746 -6.000 -6.819 1.00 0.00 C ATOM 7 CD GLU A 1 -7.180 -5.038 -7.908 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.336 -3.835 -7.611 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.362 -5.487 -9.059 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.708 -8.644 -5.593 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.037 -8.936 -4.578 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.253 -8.099 -6.039 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.336 -6.967 -4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.604 -5.749 -5.788 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.259 -4.891 -5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.688 -5.849 -6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.856 -7.023 -7.178 1.00 0.00 H new ATOM 18 N THR A 2 -7.745 -6.356 -2.227 1.00 0.00 N ATOM 19 CA THR A 2 -8.536 -6.146 -1.020 1.00 0.00 C ATOM 20 C THR A 2 -8.243 -4.778 -0.408 1.00 0.00 C ATOM 21 O THR A 2 -7.114 -4.291 -0.472 1.00 0.00 O ATOM 22 CB THR A 2 -8.248 -7.247 0.000 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.783 -6.909 1.268 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.770 -7.520 0.184 1.00 0.00 C ATOM 0 H THR A 2 -6.754 -6.137 -2.126 1.00 0.00 H new ATOM 0 HA THR A 2 -9.590 -6.182 -1.295 1.00 0.00 H new ATOM 0 HB THR A 2 -8.720 -8.144 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.590 -7.627 1.907 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.635 -8.312 0.921 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.336 -7.831 -0.766 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.273 -6.614 0.530 1.00 0.00 H new ATOM 32 N PRO A 3 -9.259 -4.137 0.197 1.00 0.00 N ATOM 33 CA PRO A 3 -9.100 -2.820 0.823 1.00 0.00 C ATOM 34 C PRO A 3 -7.958 -2.795 1.834 1.00 0.00 C ATOM 35 O PRO A 3 -7.142 -1.873 1.841 1.00 0.00 O ATOM 36 CB PRO A 3 -10.440 -2.591 1.525 1.00 0.00 C ATOM 37 CG PRO A 3 -11.411 -3.440 0.780 1.00 0.00 C ATOM 38 CD PRO A 3 -10.638 -4.644 0.321 1.00 0.00 C ATOM 0 HA PRO A 3 -8.852 -2.050 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.390 -2.877 2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.728 -1.540 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.245 -3.731 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.832 -2.900 -0.068 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.703 -5.461 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.013 -5.024 -0.629 1.00 0.00 H new ATOM 46 N ALA A 4 -7.909 -3.812 2.689 1.00 0.00 N ATOM 47 CA ALA A 4 -6.872 -3.910 3.706 1.00 0.00 C ATOM 48 C ALA A 4 -5.481 -3.864 3.081 1.00 0.00 C ATOM 49 O ALA A 4 -4.529 -3.383 3.695 1.00 0.00 O ATOM 50 CB ALA A 4 -7.046 -5.185 4.516 1.00 0.00 C ATOM 0 H ALA A 4 -8.579 -4.581 2.696 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.970 -3.053 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.264 -5.245 5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.021 -5.177 5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.978 -6.049 3.854 1.00 0.00 H new ATOM 56 N GLN A 5 -5.373 -4.370 1.857 1.00 0.00 N ATOM 57 CA GLN A 5 -4.100 -4.388 1.147 1.00 0.00 C ATOM 58 C GLN A 5 -3.751 -3.000 0.619 1.00 0.00 C ATOM 59 O GLN A 5 -2.611 -2.548 0.737 1.00 0.00 O ATOM 60 CB GLN A 5 -4.152 -5.389 -0.009 1.00 0.00 C ATOM 61 CG GLN A 5 -3.681 -6.783 0.371 1.00 0.00 C ATOM 62 CD GLN A 5 -2.171 -6.921 0.323 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.602 -7.279 -0.708 1.00 0.00 O ATOM 64 NE2 GLN A 5 -1.515 -6.638 1.443 1.00 0.00 N ATOM 0 H GLN A 5 -6.152 -4.773 1.336 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.325 -4.694 1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.175 -5.449 -0.381 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.536 -5.017 -0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.032 -7.020 1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.131 -7.511 -0.304 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.028 -6.345 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.498 -6.714 1.472 1.00 0.00 H new ATOM 73 N ARG A 6 -4.739 -2.329 0.036 1.00 0.00 N ATOM 74 CA ARG A 6 -4.540 -0.995 -0.510 1.00 0.00 C ATOM 75 C ARG A 6 -4.078 -0.029 0.572 1.00 0.00 C ATOM 76 O ARG A 6 -3.163 0.767 0.363 1.00 0.00 O ATOM 77 CB ARG A 6 -5.835 -0.486 -1.146 1.00 0.00 C ATOM 78 CG ARG A 6 -5.607 0.446 -2.325 1.00 0.00 C ATOM 79 CD ARG A 6 -5.151 1.822 -1.868 1.00 0.00 C ATOM 80 NE ARG A 6 -5.248 2.814 -2.935 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.258 4.129 -2.726 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.179 4.613 -1.492 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.349 4.962 -3.753 1.00 0.00 N ATOM 0 H ARG A 6 -5.687 -2.690 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.765 -1.053 -1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.427 -1.339 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.421 0.035 -0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.858 0.016 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.528 0.539 -2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.757 2.141 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.120 1.765 -1.519 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.312 2.480 -3.897 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.110 3.976 -0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.187 5.621 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.411 4.596 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.357 5.969 -3.593 1.00 0.00 H new ATOM 97 N GLN A 7 -4.722 -0.103 1.732 1.00 0.00 N ATOM 98 CA GLN A 7 -4.383 0.764 2.854 1.00 0.00 C ATOM 99 C GLN A 7 -3.003 0.425 3.407 1.00 0.00 C ATOM 100 O GLN A 7 -2.151 1.301 3.558 1.00 0.00 O ATOM 101 CB GLN A 7 -5.433 0.637 3.959 1.00 0.00 C ATOM 102 CG GLN A 7 -6.612 1.580 3.790 1.00 0.00 C ATOM 103 CD GLN A 7 -7.849 1.103 4.523 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.766 0.545 3.921 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.882 1.322 5.833 1.00 0.00 N ATOM 0 H GLN A 7 -5.483 -0.756 1.920 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.367 1.793 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.800 -0.389 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.960 0.829 4.922 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.337 2.569 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.840 1.684 2.729 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.100 1.788 6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.690 1.024 6.380 1.00 0.00 H new ATOM 114 N ALA A 8 -2.788 -0.852 3.707 1.00 0.00 N ATOM 115 CA ALA A 8 -1.515 -1.308 4.244 1.00 0.00 C ATOM 116 C ALA A 8 -0.367 -0.963 3.303 1.00 0.00 C ATOM 117 O ALA A 8 0.733 -0.629 3.744 1.00 0.00 O ATOM 118 CB ALA A 8 -1.558 -2.807 4.502 1.00 0.00 C ATOM 0 H ALA A 8 -3.482 -1.589 3.586 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.342 -0.793 5.189 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.599 -3.135 4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.347 -3.030 5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.758 -3.331 3.568 1.00 0.00 H new ATOM 124 N ARG A 9 -0.630 -1.048 2.003 1.00 0.00 N ATOM 125 CA ARG A 9 0.376 -0.747 0.997 1.00 0.00 C ATOM 126 C ARG A 9 0.878 0.685 1.143 1.00 0.00 C ATOM 127 O ARG A 9 2.075 0.951 1.026 1.00 0.00 O ATOM 128 CB ARG A 9 -0.194 -0.960 -0.407 1.00 0.00 C ATOM 129 CG ARG A 9 0.043 -2.360 -0.953 1.00 0.00 C ATOM 130 CD ARG A 9 0.485 -2.326 -2.408 1.00 0.00 C ATOM 131 NE ARG A 9 -0.225 -3.312 -3.219 1.00 0.00 N ATOM 132 CZ ARG A 9 0.079 -4.607 -3.248 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.074 -5.079 -2.507 1.00 0.00 N ATOM 134 NH2 ARG A 9 -0.614 -5.435 -4.018 1.00 0.00 N ATOM 0 H ARG A 9 -1.535 -1.324 1.623 1.00 0.00 H new ATOM 0 HA ARG A 9 1.216 -1.425 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.266 -0.762 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.253 -0.234 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.802 -2.861 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.872 -2.946 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.313 -1.330 -2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.557 -2.514 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.000 -2.988 -3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.610 -4.448 -1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.303 -6.073 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.381 -5.079 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.380 -6.428 -4.040 1.00 0.00 H new ATOM 148 N LEU A 10 -0.047 1.604 1.399 1.00 0.00 N ATOM 149 CA LEU A 10 0.294 3.006 1.561 1.00 0.00 C ATOM 150 C LEU A 10 0.433 3.373 3.035 1.00 0.00 C ATOM 151 O LEU A 10 0.285 4.536 3.411 1.00 0.00 O ATOM 152 CB LEU A 10 -0.765 3.890 0.899 1.00 0.00 C ATOM 153 CG LEU A 10 -0.644 4.013 -0.621 1.00 0.00 C ATOM 154 CD1 LEU A 10 -1.562 3.018 -1.313 1.00 0.00 C ATOM 155 CD2 LEU A 10 -0.959 5.433 -1.068 1.00 0.00 C ATOM 0 H LEU A 10 -1.041 1.398 1.498 1.00 0.00 H new ATOM 0 HA LEU A 10 1.255 3.175 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.751 3.492 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.709 4.887 1.335 1.00 0.00 H new ATOM 0 HG LEU A 10 0.384 3.784 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.462 3.121 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.289 2.005 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.595 3.214 -1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.868 5.502 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.976 5.690 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.259 6.125 -0.600 1.00 0.00 H new ATOM 167 N LEU A 11 0.717 2.376 3.866 1.00 0.00 N ATOM 168 CA LEU A 11 0.875 2.597 5.299 1.00 0.00 C ATOM 169 C LEU A 11 2.343 2.503 5.705 1.00 0.00 C ATOM 170 O LEU A 11 2.870 3.392 6.373 1.00 0.00 O ATOM 171 CB LEU A 11 0.048 1.580 6.088 1.00 0.00 C ATOM 172 CG LEU A 11 -0.623 2.130 7.349 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.417 2.676 8.316 1.00 0.00 C ATOM 174 CD2 LEU A 11 -1.642 3.200 6.990 1.00 0.00 C ATOM 0 H LEU A 11 0.842 1.407 3.572 1.00 0.00 H new ATOM 0 HA LEU A 11 0.517 3.601 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.722 1.174 5.432 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.695 0.750 6.372 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.148 1.312 7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.081 3.062 9.206 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.103 1.878 8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.975 3.479 7.835 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.108 3.578 7.900 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.143 4.018 6.471 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.407 2.772 6.342 1.00 0.00 H new ATOM 185 N ARG A 12 2.997 1.421 5.295 1.00 0.00 N ATOM 186 CA ARG A 12 4.402 1.208 5.612 1.00 0.00 C ATOM 187 C ARG A 12 4.910 -0.080 4.982 1.00 0.00 C ATOM 188 O ARG A 12 5.712 -0.808 5.569 1.00 0.00 O ATOM 189 CB ARG A 12 4.603 1.164 7.122 1.00 0.00 C ATOM 190 CG ARG A 12 5.142 2.461 7.706 1.00 0.00 C ATOM 191 CD ARG A 12 6.062 2.199 8.887 1.00 0.00 C ATOM 192 NE ARG A 12 5.416 1.387 9.915 1.00 0.00 N ATOM 193 CZ ARG A 12 5.880 1.253 11.156 1.00 0.00 C ATOM 194 NH1 ARG A 12 6.993 1.875 11.525 1.00 0.00 N ATOM 195 NH2 ARG A 12 5.231 0.496 12.027 1.00 0.00 N ATOM 0 H ARG A 12 2.574 0.677 4.741 1.00 0.00 H new ATOM 0 HA ARG A 12 4.972 2.041 5.202 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.652 0.929 7.599 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.290 0.354 7.365 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.684 3.011 6.936 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.311 3.092 8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.963 1.694 8.539 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.376 3.149 9.320 1.00 0.00 H new ATOM 0 HE ARG A 12 4.558 0.893 9.668 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.497 2.459 10.857 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.345 1.769 12.477 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.376 0.016 11.747 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.586 0.393 12.978 1.00 0.00 H new ATOM 209 N MET A 13 4.434 -0.348 3.782 1.00 0.00 N ATOM 210 CA MET A 13 4.823 -1.543 3.044 1.00 0.00 C ATOM 211 C MET A 13 6.044 -1.268 2.171 1.00 0.00 C ATOM 212 O MET A 13 6.702 -0.236 2.314 1.00 0.00 O ATOM 213 CB MET A 13 3.657 -2.035 2.182 1.00 0.00 C ATOM 214 CG MET A 13 3.089 -3.372 2.634 1.00 0.00 C ATOM 215 SD MET A 13 3.884 -4.774 1.825 1.00 0.00 S ATOM 216 CE MET A 13 3.514 -4.430 0.108 1.00 0.00 C ATOM 0 H MET A 13 3.770 0.250 3.290 1.00 0.00 H new ATOM 0 HA MET A 13 5.084 -2.319 3.763 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.863 -1.288 2.198 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.991 -2.122 1.148 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.207 -3.466 3.714 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.019 -3.397 2.427 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.046 -5.304 -0.345 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.834 -3.580 0.045 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.437 -4.196 -0.423 1.00 0.00 H new ATOM 226 N SER A 14 6.343 -2.195 1.266 1.00 0.00 N ATOM 227 CA SER A 14 7.486 -2.052 0.370 1.00 0.00 C ATOM 228 C SER A 14 8.796 -2.068 1.152 1.00 0.00 C ATOM 229 O SER A 14 9.664 -1.220 0.947 1.00 0.00 O ATOM 230 CB SER A 14 7.371 -0.757 -0.437 1.00 0.00 C ATOM 231 OG SER A 14 8.125 -0.832 -1.635 1.00 0.00 O ATOM 0 H SER A 14 5.809 -3.054 1.134 1.00 0.00 H new ATOM 0 HA SER A 14 7.486 -2.898 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.325 -0.565 -0.674 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.721 0.082 0.164 1.00 0.00 H new ATOM 0 HG SER A 14 8.033 0.007 -2.132 1.00 0.00 H new ATOM 237 N ALA A 15 8.931 -3.041 2.048 1.00 0.00 N ATOM 238 CA ALA A 15 10.134 -3.170 2.861 1.00 0.00 C ATOM 239 C ALA A 15 10.564 -4.627 2.976 1.00 0.00 C ATOM 240 O ALA A 15 11.741 -4.953 2.820 1.00 0.00 O ATOM 241 CB ALA A 15 9.904 -2.571 4.241 1.00 0.00 C ATOM 0 H ALA A 15 8.222 -3.751 2.229 1.00 0.00 H new ATOM 0 HA ALA A 15 10.937 -2.621 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.810 -2.674 4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.653 -1.515 4.142 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.084 -3.094 4.733 1.00 0.00 H new ATOM 247 N TYR A 16 9.602 -5.499 3.251 1.00 0.00 N ATOM 248 CA TYR A 16 9.876 -6.925 3.388 1.00 0.00 C ATOM 249 C TYR A 16 10.150 -7.557 2.026 1.00 0.00 C ATOM 250 O TYR A 16 9.321 -8.296 1.495 1.00 0.00 O ATOM 251 CB TYR A 16 8.698 -7.629 4.065 1.00 0.00 C ATOM 252 CG TYR A 16 8.876 -7.814 5.555 1.00 0.00 C ATOM 253 CD1 TYR A 16 9.683 -8.828 6.057 1.00 0.00 C ATOM 254 CD2 TYR A 16 8.237 -6.976 6.460 1.00 0.00 C ATOM 255 CE1 TYR A 16 9.847 -9.001 7.418 1.00 0.00 C ATOM 256 CE2 TYR A 16 8.397 -7.142 7.823 1.00 0.00 C ATOM 257 CZ TYR A 16 9.203 -8.155 8.295 1.00 0.00 C ATOM 258 OH TYR A 16 9.364 -8.325 9.652 1.00 0.00 O ATOM 0 H TYR A 16 8.623 -5.244 3.384 1.00 0.00 H new ATOM 0 HA TYR A 16 10.764 -7.043 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.790 -7.053 3.885 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.554 -8.605 3.601 1.00 0.00 H new ATOM 0 HD1 TYR A 16 10.190 -9.492 5.372 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.605 -6.181 6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 16 10.476 -9.795 7.793 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.893 -6.482 8.514 1.00 0.00 H new ATOM 0 HH TYR A 16 8.844 -7.646 10.131 1.00 0.00 H new ATOM 268 N ALA A 17 11.317 -7.261 1.464 1.00 0.00 N ATOM 269 CA ALA A 17 11.698 -7.800 0.165 1.00 0.00 C ATOM 270 C ALA A 17 13.204 -8.022 0.082 1.00 0.00 C ATOM 271 O ALA A 17 13.964 -7.097 -0.202 1.00 0.00 O ATOM 272 CB ALA A 17 11.238 -6.871 -0.947 1.00 0.00 C ATOM 0 H ALA A 17 12.015 -6.650 1.888 1.00 0.00 H new ATOM 0 HA ALA A 17 11.208 -8.766 0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.529 -7.286 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.154 -6.767 -0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.701 -5.893 -0.818 1.00 0.00 H new ATOM 278 N ALA A 18 13.630 -9.257 0.331 1.00 0.00 N ATOM 279 CA ALA A 18 15.045 -9.602 0.282 1.00 0.00 C ATOM 280 C ALA A 18 15.261 -10.934 -0.429 1.00 0.00 C ATOM 281 O ALA A 18 15.421 -11.972 0.212 1.00 0.00 O ATOM 282 CB ALA A 18 15.625 -9.652 1.688 1.00 0.00 C ATOM 0 H ALA A 18 13.014 -10.035 0.569 1.00 0.00 H new ATOM 0 HA ALA A 18 15.563 -8.829 -0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.683 -9.911 1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.513 -8.677 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.096 -10.404 2.273 1.00 0.00 H new ATOM 288 N LYS A 19 15.262 -10.896 -1.758 1.00 0.00 N ATOM 289 CA LYS A 19 15.456 -12.100 -2.557 1.00 0.00 C ATOM 290 C LYS A 19 15.939 -11.749 -3.960 1.00 0.00 C ATOM 291 O LYS A 19 15.136 -11.480 -4.854 1.00 0.00 O ATOM 292 CB LYS A 19 14.153 -12.902 -2.633 1.00 0.00 C ATOM 293 CG LYS A 19 14.263 -14.297 -2.040 1.00 0.00 C ATOM 294 CD LYS A 19 13.765 -14.334 -0.605 1.00 0.00 C ATOM 295 CE LYS A 19 13.059 -15.643 -0.293 1.00 0.00 C ATOM 296 NZ LYS A 19 13.976 -16.634 0.335 1.00 0.00 N ATOM 0 H LYS A 19 15.131 -10.044 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 19 16.220 -12.710 -2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.368 -12.355 -2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.846 -12.982 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.686 -14.997 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.301 -14.627 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.606 -14.202 0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.082 -13.502 -0.434 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.219 -15.452 0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.647 -16.061 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.455 -17.513 0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.764 -16.836 -0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.349 -16.246 1.225 1.00 0.00 H new ATOM 310 N ARG A 20 17.255 -11.753 -4.148 1.00 0.00 N ATOM 311 CA ARG A 20 17.844 -11.434 -5.443 1.00 0.00 C ATOM 312 C ARG A 20 18.713 -12.585 -5.943 1.00 0.00 C ATOM 313 O ARG A 20 19.848 -12.380 -6.374 1.00 0.00 O ATOM 314 CB ARG A 20 18.676 -10.153 -5.347 1.00 0.00 C ATOM 315 CG ARG A 20 19.636 -10.139 -4.168 1.00 0.00 C ATOM 316 CD ARG A 20 20.784 -9.166 -4.393 1.00 0.00 C ATOM 317 NE ARG A 20 20.706 -8.012 -3.501 1.00 0.00 N ATOM 318 CZ ARG A 20 20.829 -8.088 -2.177 1.00 0.00 C ATOM 319 NH1 ARG A 20 21.033 -9.261 -1.590 1.00 0.00 N ATOM 320 NH2 ARG A 20 20.747 -6.990 -1.440 1.00 0.00 N ATOM 0 H ARG A 20 17.934 -11.974 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 20 17.034 -11.279 -6.155 1.00 0.00 H new ATOM 0 HB2 ARG A 20 19.244 -10.028 -6.269 1.00 0.00 H new ATOM 0 HB3 ARG A 20 18.004 -9.298 -5.268 1.00 0.00 H new ATOM 0 HG2 ARG A 20 19.097 -9.863 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 20 20.033 -11.141 -4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.732 -9.681 -4.237 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.773 -8.825 -5.428 1.00 0.00 H new ATOM 0 HE ARG A 20 20.548 -7.094 -3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 20 21.096 -10.109 -2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.127 -9.314 -0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 20 20.590 -6.087 -1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.841 -7.048 -0.426 1.00 0.00 H new ATOM 334 N GLN A 21 18.172 -13.798 -5.880 1.00 0.00 N ATOM 335 CA GLN A 21 18.896 -14.982 -6.326 1.00 0.00 C ATOM 336 C GLN A 21 18.870 -15.095 -7.847 1.00 0.00 C ATOM 337 O GLN A 21 18.039 -15.806 -8.412 1.00 0.00 O ATOM 338 CB GLN A 21 18.295 -16.240 -5.697 1.00 0.00 C ATOM 339 CG GLN A 21 19.330 -17.285 -5.315 1.00 0.00 C ATOM 340 CD GLN A 21 18.978 -18.013 -4.033 1.00 0.00 C ATOM 341 OE1 GLN A 21 18.256 -19.010 -4.051 1.00 0.00 O ATOM 342 NE2 GLN A 21 19.485 -17.517 -2.911 1.00 0.00 N ATOM 0 H GLN A 21 17.235 -13.986 -5.524 1.00 0.00 H new ATOM 0 HA GLN A 21 19.933 -14.886 -6.006 1.00 0.00 H new ATOM 0 HB2 GLN A 21 17.731 -15.957 -4.808 1.00 0.00 H new ATOM 0 HB3 GLN A 21 17.586 -16.682 -6.397 1.00 0.00 H new ATOM 0 HG2 GLN A 21 19.426 -18.009 -6.125 1.00 0.00 H new ATOM 0 HG3 GLN A 21 20.301 -16.804 -5.200 1.00 0.00 H new ATOM 0 HE21 GLN A 21 20.079 -16.688 -2.942 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.281 -17.965 -2.017 1.00 0.00 H new ATOM 351 N ALA A 22 19.784 -14.390 -8.504 1.00 0.00 N ATOM 352 CA ALA A 22 19.866 -14.412 -9.960 1.00 0.00 C ATOM 353 C ALA A 22 18.565 -13.927 -10.590 1.00 0.00 C ATOM 354 O ALA A 22 18.190 -14.364 -11.679 1.00 0.00 O ATOM 355 CB ALA A 22 20.202 -15.813 -10.448 1.00 0.00 C ATOM 0 H ALA A 22 20.479 -13.796 -8.052 1.00 0.00 H new ATOM 0 HA ALA A 22 20.662 -13.733 -10.265 1.00 0.00 H new ATOM 0 HB1 ALA A 22 20.260 -15.815 -11.536 1.00 0.00 H new ATOM 0 HB2 ALA A 22 21.161 -16.123 -10.033 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.426 -16.507 -10.125 1.00 0.00 H new ATOM 361 N SER A 23 17.879 -13.023 -9.898 1.00 0.00 N ATOM 362 CA SER A 23 16.619 -12.477 -10.391 1.00 0.00 C ATOM 363 C SER A 23 15.585 -13.583 -10.581 1.00 0.00 C ATOM 364 O SER A 23 15.865 -14.730 -10.174 1.00 0.00 O ATOM 365 CB SER A 23 16.840 -11.737 -11.710 1.00 0.00 C ATOM 366 OG SER A 23 16.025 -10.581 -11.790 1.00 0.00 O ATOM 367 OXT SER A 23 14.505 -13.293 -11.137 1.00 0.00 O ATOM 0 H SER A 23 18.174 -12.653 -8.994 1.00 0.00 H new ATOM 0 HA SER A 23 16.241 -11.774 -9.648 1.00 0.00 H new ATOM 0 HB2 SER A 23 17.889 -11.453 -11.800 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.617 -12.401 -12.545 1.00 0.00 H new ATOM 0 HG SER A 23 16.187 -10.125 -12.642 1.00 0.00 H new TER 373 SER A 23