USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.622 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 7 GLN : amide:sc= -0.13 K(o=-0.13,f=-2.7!) 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 23 SER OG : rot 180:sc= -0.247 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.185 -7.995 -5.061 1.00 0.00 N ATOM 2 CA GLU A 1 -7.177 -6.574 -4.622 1.00 0.00 C ATOM 3 C GLU A 1 -8.267 -6.311 -3.588 1.00 0.00 C ATOM 4 O GLU A 1 -9.427 -6.676 -3.787 1.00 0.00 O ATOM 5 CB GLU A 1 -7.382 -5.685 -5.850 1.00 0.00 C ATOM 6 CG GLU A 1 -6.109 -5.005 -6.328 1.00 0.00 C ATOM 7 CD GLU A 1 -5.792 -5.310 -7.780 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.010 -6.464 -8.205 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.326 -4.395 -8.490 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.434 -8.145 -5.764 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.020 -8.613 -4.241 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.107 -8.222 -5.486 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.220 -6.348 -4.151 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.788 -6.289 -6.662 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.126 -4.923 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.208 -3.927 -6.201 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.275 -5.324 -5.703 1.00 0.00 H new ATOM 18 N THR A 2 -7.887 -5.677 -2.484 1.00 0.00 N ATOM 19 CA THR A 2 -8.831 -5.365 -1.416 1.00 0.00 C ATOM 20 C THR A 2 -8.321 -4.209 -0.559 1.00 0.00 C ATOM 21 O THR A 2 -7.114 -4.041 -0.385 1.00 0.00 O ATOM 22 CB THR A 2 -9.067 -6.597 -0.542 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.750 -6.245 0.648 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.788 -7.303 -0.146 1.00 0.00 C ATOM 0 H THR A 2 -6.931 -5.369 -2.305 1.00 0.00 H new ATOM 0 HA THR A 2 -9.774 -5.066 -1.873 1.00 0.00 H new ATOM 0 HB THR A 2 -9.663 -7.275 -1.153 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.893 -7.047 1.193 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.026 -8.168 0.473 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.262 -7.632 -1.042 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.154 -6.618 0.417 1.00 0.00 H new ATOM 32 N PRO A 3 -9.238 -3.391 -0.012 1.00 0.00 N ATOM 33 CA PRO A 3 -8.872 -2.246 0.830 1.00 0.00 C ATOM 34 C PRO A 3 -7.941 -2.641 1.971 1.00 0.00 C ATOM 35 O PRO A 3 -7.024 -1.897 2.322 1.00 0.00 O ATOM 36 CB PRO A 3 -10.217 -1.764 1.380 1.00 0.00 C ATOM 37 CG PRO A 3 -11.221 -2.220 0.380 1.00 0.00 C ATOM 38 CD PRO A 3 -10.699 -3.519 -0.170 1.00 0.00 C ATOM 0 HA PRO A 3 -8.329 -1.485 0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.417 -2.188 2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.233 -0.680 1.491 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.198 -2.357 0.843 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.345 -1.482 -0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.090 -4.375 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.980 -3.656 -1.214 1.00 0.00 H new ATOM 46 N ALA A 4 -8.183 -3.813 2.549 1.00 0.00 N ATOM 47 CA ALA A 4 -7.370 -4.307 3.651 1.00 0.00 C ATOM 48 C ALA A 4 -5.897 -4.370 3.266 1.00 0.00 C ATOM 49 O ALA A 4 -5.016 -4.215 4.112 1.00 0.00 O ATOM 50 CB ALA A 4 -7.861 -5.677 4.094 1.00 0.00 C ATOM 0 H ALA A 4 -8.938 -4.439 2.270 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.469 -3.609 4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.245 -6.035 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.898 -5.603 4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.793 -6.375 3.260 1.00 0.00 H new ATOM 56 N GLN A 5 -5.636 -4.598 1.983 1.00 0.00 N ATOM 57 CA GLN A 5 -4.267 -4.682 1.485 1.00 0.00 C ATOM 58 C GLN A 5 -3.816 -3.348 0.902 1.00 0.00 C ATOM 59 O GLN A 5 -2.673 -2.930 1.092 1.00 0.00 O ATOM 60 CB GLN A 5 -4.156 -5.781 0.425 1.00 0.00 C ATOM 61 CG GLN A 5 -4.755 -7.108 0.858 1.00 0.00 C ATOM 62 CD GLN A 5 -3.741 -8.014 1.531 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.796 -8.484 0.899 1.00 0.00 O ATOM 64 NE2 GLN A 5 -3.934 -8.262 2.821 1.00 0.00 N ATOM 0 H GLN A 5 -6.353 -4.728 1.270 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.616 -4.928 2.324 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.654 -5.447 -0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.105 -5.930 0.177 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.582 -6.923 1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.170 -7.616 -0.012 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.732 -7.851 3.306 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.284 -8.864 3.327 1.00 0.00 H new ATOM 73 N ARG A 6 -4.720 -2.681 0.191 1.00 0.00 N ATOM 74 CA ARG A 6 -4.417 -1.396 -0.420 1.00 0.00 C ATOM 75 C ARG A 6 -4.001 -0.378 0.635 1.00 0.00 C ATOM 76 O ARG A 6 -3.041 0.370 0.448 1.00 0.00 O ATOM 77 CB ARG A 6 -5.633 -0.877 -1.190 1.00 0.00 C ATOM 78 CG ARG A 6 -5.274 -0.116 -2.456 1.00 0.00 C ATOM 79 CD ARG A 6 -4.622 1.220 -2.140 1.00 0.00 C ATOM 80 NE ARG A 6 -5.359 2.338 -2.725 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.395 2.935 -2.139 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.827 2.523 -0.953 1.00 0.00 N ATOM 83 NH2 ARG A 6 -7.004 3.946 -2.742 1.00 0.00 N ATOM 0 H ARG A 6 -5.670 -3.012 0.025 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.587 -1.537 -1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.273 -1.720 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.215 -0.226 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.597 -0.717 -3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.173 0.049 -3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.564 1.349 -1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.599 1.223 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.062 2.682 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.365 1.744 -0.484 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.621 2.986 -0.511 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.679 4.266 -3.654 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.798 4.404 -2.294 1.00 0.00 H new ATOM 97 N GLN A 7 -4.731 -0.356 1.743 1.00 0.00 N ATOM 98 CA GLN A 7 -4.445 0.569 2.834 1.00 0.00 C ATOM 99 C GLN A 7 -3.074 0.290 3.447 1.00 0.00 C ATOM 100 O GLN A 7 -2.447 1.182 4.016 1.00 0.00 O ATOM 101 CB GLN A 7 -5.527 0.471 3.911 1.00 0.00 C ATOM 102 CG GLN A 7 -6.674 1.449 3.711 1.00 0.00 C ATOM 103 CD GLN A 7 -6.334 2.850 4.177 1.00 0.00 C ATOM 104 OE1 GLN A 7 -5.328 3.427 3.763 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.173 3.408 5.041 1.00 0.00 N ATOM 0 H GLN A 7 -5.528 -0.970 1.911 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.438 1.579 2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.924 -0.544 3.924 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.074 0.649 4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.943 1.477 2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.549 1.092 4.254 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.995 2.894 5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.996 4.351 5.388 1.00 0.00 H new ATOM 114 N ALA A 8 -2.615 -0.953 3.329 1.00 0.00 N ATOM 115 CA ALA A 8 -1.326 -1.344 3.872 1.00 0.00 C ATOM 116 C ALA A 8 -0.192 -0.616 3.161 1.00 0.00 C ATOM 117 O ALA A 8 0.650 0.018 3.797 1.00 0.00 O ATOM 118 CB ALA A 8 -1.140 -2.849 3.763 1.00 0.00 C ATOM 0 H ALA A 8 -3.121 -1.705 2.861 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.302 -1.064 4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.169 -3.126 4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.928 -3.354 4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.189 -3.147 2.716 1.00 0.00 H new ATOM 124 N ARG A 9 -0.179 -0.713 1.837 1.00 0.00 N ATOM 125 CA ARG A 9 0.846 -0.069 1.033 1.00 0.00 C ATOM 126 C ARG A 9 0.758 1.449 1.156 1.00 0.00 C ATOM 127 O ARG A 9 1.759 2.123 1.393 1.00 0.00 O ATOM 128 CB ARG A 9 0.712 -0.481 -0.434 1.00 0.00 C ATOM 129 CG ARG A 9 0.466 -1.968 -0.630 1.00 0.00 C ATOM 130 CD ARG A 9 0.934 -2.436 -1.999 1.00 0.00 C ATOM 131 NE ARG A 9 -0.123 -2.339 -3.003 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.383 -1.239 -3.709 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.335 -0.138 -3.529 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.366 -1.242 -4.598 1.00 0.00 N ATOM 0 H ARG A 9 -0.871 -1.234 1.298 1.00 0.00 H new ATOM 0 HA ARG A 9 1.818 -0.392 1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.108 0.077 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.620 -0.199 -0.966 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.988 -2.529 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.597 -2.180 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.789 -1.837 -2.314 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.276 -3.469 -1.931 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.697 -3.164 -3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.093 -0.129 -2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.129 0.700 -4.074 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.922 -2.085 -4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.567 -0.401 -5.139 1.00 0.00 H new ATOM 148 N LEU A 10 -0.451 1.976 0.989 1.00 0.00 N ATOM 149 CA LEU A 10 -0.683 3.411 1.076 1.00 0.00 C ATOM 150 C LEU A 10 -0.338 3.952 2.464 1.00 0.00 C ATOM 151 O LEU A 10 -0.202 5.161 2.649 1.00 0.00 O ATOM 152 CB LEU A 10 -2.140 3.732 0.736 1.00 0.00 C ATOM 153 CG LEU A 10 -2.334 4.886 -0.249 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.450 4.359 -1.672 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.564 5.702 0.120 1.00 0.00 C ATOM 0 H LEU A 10 -1.288 1.427 0.792 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.028 3.898 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.606 2.838 0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.669 3.969 1.659 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.461 5.536 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.588 5.194 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.541 3.819 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.305 3.687 -1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.686 6.518 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.446 5.063 0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.442 6.110 1.123 1.00 0.00 H new ATOM 167 N LEU A 11 -0.198 3.054 3.438 1.00 0.00 N ATOM 168 CA LEU A 11 0.129 3.449 4.803 1.00 0.00 C ATOM 169 C LEU A 11 1.403 4.288 4.845 1.00 0.00 C ATOM 170 O LEU A 11 1.627 5.045 5.791 1.00 0.00 O ATOM 171 CB LEU A 11 0.292 2.212 5.688 1.00 0.00 C ATOM 172 CG LEU A 11 0.475 2.502 7.179 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.875 2.632 7.869 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.314 1.416 7.836 1.00 0.00 C ATOM 0 H LEU A 11 -0.306 2.049 3.305 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.693 4.056 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.584 1.576 5.562 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.152 1.643 5.336 1.00 0.00 H new ATOM 0 HG LEU A 11 1.003 3.450 7.283 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.724 2.838 8.929 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.437 3.449 7.417 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.432 1.702 7.756 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.433 1.640 8.896 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.816 0.453 7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.294 1.376 7.361 1.00 0.00 H new ATOM 185 N ARG A 12 2.235 4.153 3.816 1.00 0.00 N ATOM 186 CA ARG A 12 3.479 4.901 3.742 1.00 0.00 C ATOM 187 C ARG A 12 4.036 4.895 2.326 1.00 0.00 C ATOM 188 O ARG A 12 5.248 4.867 2.115 1.00 0.00 O ATOM 189 CB ARG A 12 4.503 4.324 4.712 1.00 0.00 C ATOM 190 CG ARG A 12 4.738 5.191 5.938 1.00 0.00 C ATOM 191 CD ARG A 12 5.420 4.410 7.050 1.00 0.00 C ATOM 192 NE ARG A 12 4.457 3.863 8.003 1.00 0.00 N ATOM 193 CZ ARG A 12 4.756 2.935 8.909 1.00 0.00 C ATOM 194 NH1 ARG A 12 5.989 2.448 8.990 1.00 0.00 N ATOM 195 NH2 ARG A 12 3.821 2.493 9.738 1.00 0.00 N ATOM 0 H ARG A 12 2.067 3.532 3.024 1.00 0.00 H new ATOM 0 HA ARG A 12 3.269 5.933 4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.170 3.337 5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.449 4.186 4.188 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.352 6.050 5.666 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.786 5.581 6.297 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.004 3.598 6.617 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.120 5.061 7.574 1.00 0.00 H new ATOM 0 HE ARG A 12 3.499 4.213 7.972 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.713 2.785 8.356 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.212 1.737 9.687 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.873 2.864 9.682 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.050 1.782 10.432 1.00 0.00 H new ATOM 209 N MET A 13 3.133 4.928 1.367 1.00 0.00 N ATOM 210 CA MET A 13 3.505 4.934 -0.044 1.00 0.00 C ATOM 211 C MET A 13 3.288 6.314 -0.655 1.00 0.00 C ATOM 212 O MET A 13 2.343 6.528 -1.414 1.00 0.00 O ATOM 213 CB MET A 13 2.695 3.887 -0.814 1.00 0.00 C ATOM 214 CG MET A 13 3.039 3.821 -2.293 1.00 0.00 C ATOM 215 SD MET A 13 2.051 2.602 -3.182 1.00 0.00 S ATOM 216 CE MET A 13 2.738 2.749 -4.831 1.00 0.00 C ATOM 0 H MET A 13 2.127 4.951 1.535 1.00 0.00 H new ATOM 0 HA MET A 13 4.564 4.686 -0.117 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.863 2.908 -0.366 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.633 4.109 -0.706 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.887 4.803 -2.742 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.096 3.579 -2.406 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.229 2.056 -5.500 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.602 3.768 -5.192 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.802 2.513 -4.804 1.00 0.00 H new ATOM 226 N SER A 14 4.170 7.250 -0.317 1.00 0.00 N ATOM 227 CA SER A 14 4.076 8.612 -0.831 1.00 0.00 C ATOM 228 C SER A 14 5.407 9.066 -1.423 1.00 0.00 C ATOM 229 O SER A 14 5.928 10.123 -1.069 1.00 0.00 O ATOM 230 CB SER A 14 3.642 9.569 0.281 1.00 0.00 C ATOM 231 OG SER A 14 2.473 9.100 0.932 1.00 0.00 O ATOM 0 H SER A 14 4.958 7.090 0.311 1.00 0.00 H new ATOM 0 HA SER A 14 3.327 8.624 -1.623 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.448 9.677 1.007 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.456 10.558 -0.138 1.00 0.00 H new ATOM 0 HG SER A 14 2.218 9.729 1.639 1.00 0.00 H new ATOM 237 N ALA A 15 5.950 8.261 -2.333 1.00 0.00 N ATOM 238 CA ALA A 15 7.212 8.576 -2.984 1.00 0.00 C ATOM 239 C ALA A 15 8.310 8.903 -1.977 1.00 0.00 C ATOM 240 O ALA A 15 9.296 9.561 -2.307 1.00 0.00 O ATOM 241 CB ALA A 15 7.009 9.733 -3.927 1.00 0.00 C ATOM 0 H ALA A 15 5.530 7.382 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 15 7.537 7.695 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.953 9.973 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.267 9.464 -4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.660 10.601 -3.368 1.00 0.00 H new ATOM 247 N TYR A 16 8.129 8.438 -0.752 1.00 0.00 N ATOM 248 CA TYR A 16 9.101 8.676 0.310 1.00 0.00 C ATOM 249 C TYR A 16 9.459 7.376 1.021 1.00 0.00 C ATOM 250 O TYR A 16 8.612 6.752 1.661 1.00 0.00 O ATOM 251 CB TYR A 16 8.550 9.686 1.318 1.00 0.00 C ATOM 252 CG TYR A 16 9.613 10.561 1.943 1.00 0.00 C ATOM 253 CD1 TYR A 16 9.980 11.767 1.357 1.00 0.00 C ATOM 254 CD2 TYR A 16 10.251 10.182 3.117 1.00 0.00 C ATOM 255 CE1 TYR A 16 10.951 12.569 1.924 1.00 0.00 C ATOM 256 CE2 TYR A 16 11.223 10.979 3.690 1.00 0.00 C ATOM 257 CZ TYR A 16 11.570 12.171 3.091 1.00 0.00 C ATOM 258 OH TYR A 16 12.537 12.968 3.658 1.00 0.00 O ATOM 0 H TYR A 16 7.317 7.892 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 16 10.005 9.082 -0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.816 10.320 0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.024 9.149 2.107 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.498 12.082 0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.983 9.249 3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.224 13.503 1.456 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.709 10.669 4.603 1.00 0.00 H new ATOM 0 HH TYR A 16 12.872 12.544 4.476 1.00 0.00 H new ATOM 268 N ALA A 17 10.720 6.971 0.905 1.00 0.00 N ATOM 269 CA ALA A 17 11.189 5.744 1.536 1.00 0.00 C ATOM 270 C ALA A 17 10.427 4.531 1.013 1.00 0.00 C ATOM 271 O ALA A 17 9.319 4.239 1.464 1.00 0.00 O ATOM 272 CB ALA A 17 11.054 5.842 3.048 1.00 0.00 C ATOM 0 H ALA A 17 11.435 7.475 0.380 1.00 0.00 H new ATOM 0 HA ALA A 17 12.242 5.616 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.408 4.918 3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.649 6.679 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.008 5.999 3.310 1.00 0.00 H new ATOM 278 N ALA A 18 11.027 3.828 0.058 1.00 0.00 N ATOM 279 CA ALA A 18 10.405 2.647 -0.528 1.00 0.00 C ATOM 280 C ALA A 18 10.127 1.589 0.536 1.00 0.00 C ATOM 281 O ALA A 18 10.382 1.802 1.720 1.00 0.00 O ATOM 282 CB ALA A 18 11.288 2.075 -1.625 1.00 0.00 C ATOM 0 H ALA A 18 11.944 4.056 -0.327 1.00 0.00 H new ATOM 0 HA ALA A 18 9.452 2.947 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.811 1.194 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.432 2.824 -2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.255 1.797 -1.206 1.00 0.00 H new ATOM 288 N LYS A 19 9.603 0.446 0.102 1.00 0.00 N ATOM 289 CA LYS A 19 9.291 -0.647 1.016 1.00 0.00 C ATOM 290 C LYS A 19 10.275 -1.799 0.840 1.00 0.00 C ATOM 291 O LYS A 19 10.826 -1.997 -0.243 1.00 0.00 O ATOM 292 CB LYS A 19 7.863 -1.141 0.782 1.00 0.00 C ATOM 293 CG LYS A 19 7.447 -2.264 1.719 1.00 0.00 C ATOM 294 CD LYS A 19 7.337 -1.780 3.155 1.00 0.00 C ATOM 295 CE LYS A 19 6.053 -0.999 3.384 1.00 0.00 C ATOM 296 NZ LYS A 19 5.893 -0.597 4.809 1.00 0.00 N ATOM 0 H LYS A 19 9.386 0.253 -0.876 1.00 0.00 H new ATOM 0 HA LYS A 19 9.376 -0.272 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.174 -0.305 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.771 -1.485 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.489 -2.672 1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.173 -3.075 1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.370 -2.634 3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.194 -1.151 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.052 -0.110 2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.200 -1.606 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.005 -0.067 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.868 -1.446 5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.694 0.003 5.092 1.00 0.00 H new ATOM 310 N ARG A 20 10.494 -2.554 1.912 1.00 0.00 N ATOM 311 CA ARG A 20 11.412 -3.686 1.874 1.00 0.00 C ATOM 312 C ARG A 20 10.651 -5.007 1.890 1.00 0.00 C ATOM 313 O ARG A 20 10.588 -5.688 2.914 1.00 0.00 O ATOM 314 CB ARG A 20 12.379 -3.625 3.059 1.00 0.00 C ATOM 315 CG ARG A 20 11.707 -3.272 4.377 1.00 0.00 C ATOM 316 CD ARG A 20 12.311 -4.048 5.535 1.00 0.00 C ATOM 317 NE ARG A 20 11.567 -5.273 5.821 1.00 0.00 N ATOM 318 CZ ARG A 20 11.644 -5.936 6.973 1.00 0.00 C ATOM 319 NH1 ARG A 20 12.428 -5.497 7.949 1.00 0.00 N ATOM 320 NH2 ARG A 20 10.932 -7.041 7.150 1.00 0.00 N ATOM 0 H ARG A 20 10.048 -2.402 2.817 1.00 0.00 H new ATOM 0 HA ARG A 20 11.981 -3.629 0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 20 12.876 -4.590 3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 20 13.154 -2.888 2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.807 -2.203 4.563 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.640 -3.486 4.311 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.346 -4.298 5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.327 -3.418 6.424 1.00 0.00 H new ATOM 0 HE ARG A 20 10.952 -5.642 5.095 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.976 -4.647 7.819 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.482 -6.010 8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.326 -7.382 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.990 -7.550 8.032 1.00 0.00 H new ATOM 334 N GLN A 21 10.076 -5.366 0.746 1.00 0.00 N ATOM 335 CA GLN A 21 9.320 -6.608 0.628 1.00 0.00 C ATOM 336 C GLN A 21 10.104 -7.646 -0.169 1.00 0.00 C ATOM 337 O GLN A 21 10.901 -7.301 -1.040 1.00 0.00 O ATOM 338 CB GLN A 21 7.970 -6.347 -0.041 1.00 0.00 C ATOM 339 CG GLN A 21 6.948 -7.446 0.204 1.00 0.00 C ATOM 340 CD GLN A 21 6.250 -7.305 1.542 1.00 0.00 C ATOM 341 OE1 GLN A 21 6.835 -7.571 2.592 1.00 0.00 O ATOM 342 NE2 GLN A 21 4.991 -6.885 1.511 1.00 0.00 N ATOM 0 H GLN A 21 10.119 -4.815 -0.111 1.00 0.00 H new ATOM 0 HA GLN A 21 9.150 -6.998 1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.569 -5.401 0.324 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.121 -6.235 -1.115 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.205 -7.430 -0.593 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.444 -8.415 0.158 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.545 -6.676 0.618 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.470 -6.771 2.380 1.00 0.00 H new ATOM 351 N ALA A 22 9.871 -8.919 0.137 1.00 0.00 N ATOM 352 CA ALA A 22 10.556 -10.007 -0.549 1.00 0.00 C ATOM 353 C ALA A 22 10.173 -10.052 -2.026 1.00 0.00 C ATOM 354 O ALA A 22 8.993 -10.113 -2.370 1.00 0.00 O ATOM 355 CB ALA A 22 10.238 -11.334 0.121 1.00 0.00 C ATOM 0 H ALA A 22 9.213 -9.221 0.855 1.00 0.00 H new ATOM 0 HA ALA A 22 11.629 -9.827 -0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.756 -12.139 -0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.567 -11.305 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.163 -11.511 0.085 1.00 0.00 H new ATOM 361 N SER A 23 11.180 -10.021 -2.893 1.00 0.00 N ATOM 362 CA SER A 23 10.948 -10.058 -4.332 1.00 0.00 C ATOM 363 C SER A 23 12.180 -10.578 -5.067 1.00 0.00 C ATOM 364 O SER A 23 13.017 -11.243 -4.420 1.00 0.00 O ATOM 365 CB SER A 23 10.584 -8.665 -4.848 1.00 0.00 C ATOM 366 OG SER A 23 9.428 -8.167 -4.196 1.00 0.00 O ATOM 367 OXT SER A 23 12.297 -10.317 -6.283 1.00 0.00 O ATOM 0 H SER A 23 12.163 -9.970 -2.625 1.00 0.00 H new ATOM 0 HA SER A 23 10.117 -10.737 -4.523 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.419 -7.984 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.410 -8.706 -5.923 1.00 0.00 H new ATOM 0 HG SER A 23 9.216 -7.275 -4.542 1.00 0.00 H new TER 373 SER A 23