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+ 137:sc= -0.075 (180deg=-0.835) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.895 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.816 -8.338 7.451 1.00 0.00 N ATOM 2 CA GLU A 1 -12.370 -7.636 6.220 1.00 0.00 C ATOM 3 C GLU A 1 -12.348 -8.580 5.023 1.00 0.00 C ATOM 4 O GLU A 1 -12.519 -9.790 5.171 1.00 0.00 O ATOM 5 CB GLU A 1 -10.972 -7.062 6.465 1.00 0.00 C ATOM 6 CG GLU A 1 -9.931 -8.119 6.794 1.00 0.00 C ATOM 7 CD GLU A 1 -8.686 -7.531 7.428 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.456 -6.314 7.268 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.940 -8.288 8.085 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.214 -8.055 8.250 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.804 -8.086 7.656 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.743 -9.366 7.310 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.072 -6.834 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.653 -6.513 5.579 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.021 -6.345 7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.366 -8.855 7.470 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.655 -8.648 5.882 1.00 0.00 H new ATOM 18 N THR A 2 -12.137 -8.020 3.836 1.00 0.00 N ATOM 19 CA THR A 2 -12.093 -8.813 2.614 1.00 0.00 C ATOM 20 C THR A 2 -10.655 -9.011 2.145 1.00 0.00 C ATOM 21 O THR A 2 -9.714 -8.528 2.775 1.00 0.00 O ATOM 22 CB THR A 2 -12.911 -8.136 1.513 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.896 -6.728 1.671 1.00 0.00 O ATOM 24 CG2 THR A 2 -14.357 -8.580 1.483 1.00 0.00 C ATOM 0 H THR A 2 -11.994 -7.020 3.695 1.00 0.00 H new ATOM 0 HA THR A 2 -12.524 -9.791 2.829 1.00 0.00 H new ATOM 0 HB THR A 2 -12.438 -8.433 0.577 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.423 -6.313 0.957 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.880 -8.062 0.679 1.00 0.00 H new ATOM 0 HG22 THR A 2 -14.404 -9.656 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 2 -14.830 -8.343 2.436 1.00 0.00 H new ATOM 32 N SER A 3 -10.492 -9.723 1.035 1.00 0.00 N ATOM 33 CA SER A 3 -9.170 -9.985 0.481 1.00 0.00 C ATOM 34 C SER A 3 -8.604 -8.736 -0.189 1.00 0.00 C ATOM 35 O SER A 3 -7.416 -8.438 -0.067 1.00 0.00 O ATOM 36 CB SER A 3 -9.233 -11.134 -0.526 1.00 0.00 C ATOM 37 OG SER A 3 -9.082 -12.387 0.119 1.00 0.00 O ATOM 0 H SER A 3 -11.260 -10.129 0.501 1.00 0.00 H new ATOM 0 HA SER A 3 -8.510 -10.267 1.301 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.186 -11.106 -1.055 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.450 -11.010 -1.274 1.00 0.00 H new ATOM 0 HG SER A 3 -9.128 -13.105 -0.546 1.00 0.00 H new ATOM 43 N GLU A 4 -9.465 -8.011 -0.897 1.00 0.00 N ATOM 44 CA GLU A 4 -9.052 -6.793 -1.586 1.00 0.00 C ATOM 45 C GLU A 4 -8.504 -5.769 -0.597 1.00 0.00 C ATOM 46 O GLU A 4 -7.623 -4.976 -0.933 1.00 0.00 O ATOM 47 CB GLU A 4 -10.229 -6.196 -2.359 1.00 0.00 C ATOM 48 CG GLU A 4 -10.347 -6.715 -3.783 1.00 0.00 C ATOM 49 CD GLU A 4 -9.303 -6.120 -4.708 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.115 -6.482 -4.572 1.00 0.00 O ATOM 51 OE2 GLU A 4 -9.673 -5.295 -5.569 1.00 0.00 O ATOM 0 H GLU A 4 -10.451 -8.245 -1.009 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.260 -7.052 -2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.153 -6.415 -1.824 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.124 -5.111 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.248 -7.800 -3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.341 -6.487 -4.168 1.00 0.00 H new ATOM 58 N GLU A 5 -9.031 -5.790 0.622 1.00 0.00 N ATOM 59 CA GLU A 5 -8.594 -4.862 1.660 1.00 0.00 C ATOM 60 C GLU A 5 -7.111 -5.049 1.967 1.00 0.00 C ATOM 61 O GLU A 5 -6.377 -4.077 2.144 1.00 0.00 O ATOM 62 CB GLU A 5 -9.418 -5.064 2.933 1.00 0.00 C ATOM 63 CG GLU A 5 -10.813 -4.464 2.857 1.00 0.00 C ATOM 64 CD GLU A 5 -11.441 -4.273 4.224 1.00 0.00 C ATOM 65 OE1 GLU A 5 -11.185 -3.227 4.853 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.189 -5.172 4.664 1.00 0.00 O ATOM 0 H GLU A 5 -9.761 -6.439 0.916 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.746 -3.847 1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.501 -6.132 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.886 -4.620 3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.763 -3.502 2.346 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.451 -5.112 2.256 1.00 0.00 H new ATOM 73 N ARG A 6 -6.678 -6.304 2.026 1.00 0.00 N ATOM 74 CA ARG A 6 -5.283 -6.617 2.311 1.00 0.00 C ATOM 75 C ARG A 6 -4.372 -6.094 1.205 1.00 0.00 C ATOM 76 O ARG A 6 -3.278 -5.595 1.472 1.00 0.00 O ATOM 77 CB ARG A 6 -5.101 -8.129 2.469 1.00 0.00 C ATOM 78 CG ARG A 6 -5.005 -8.581 3.918 1.00 0.00 C ATOM 79 CD ARG A 6 -3.619 -9.111 4.250 1.00 0.00 C ATOM 80 NE ARG A 6 -2.590 -8.083 4.108 1.00 0.00 N ATOM 81 CZ ARG A 6 -1.361 -8.190 4.608 1.00 0.00 C ATOM 82 NH1 ARG A 6 -1.004 -9.275 5.284 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.487 -7.208 4.433 1.00 0.00 N ATOM 0 H ARG A 6 -7.273 -7.120 1.880 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.008 -6.126 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.938 -8.639 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.198 -8.435 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.243 -7.746 4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.747 -9.357 4.107 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.612 -9.492 5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.386 -9.950 3.595 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.828 -7.234 3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.673 -10.033 5.423 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.061 -9.351 5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.757 -6.371 3.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.455 -7.289 4.816 1.00 0.00 H new ATOM 97 N ALA A 7 -4.831 -6.209 -0.038 1.00 0.00 N ATOM 98 CA ALA A 7 -4.057 -5.746 -1.183 1.00 0.00 C ATOM 99 C ALA A 7 -4.032 -4.223 -1.247 1.00 0.00 C ATOM 100 O ALA A 7 -3.004 -3.622 -1.559 1.00 0.00 O ATOM 101 CB ALA A 7 -4.626 -6.323 -2.470 1.00 0.00 C ATOM 0 H ALA A 7 -5.734 -6.619 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.031 -6.095 -1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.039 -5.970 -3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.586 -7.412 -2.430 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.661 -6.002 -2.586 1.00 0.00 H new ATOM 107 N ALA A 8 -5.170 -3.605 -0.951 1.00 0.00 N ATOM 108 CA ALA A 8 -5.278 -2.152 -0.974 1.00 0.00 C ATOM 109 C ALA A 8 -4.449 -1.523 0.140 1.00 0.00 C ATOM 110 O ALA A 8 -3.967 -0.398 0.009 1.00 0.00 O ATOM 111 CB ALA A 8 -6.735 -1.730 -0.853 1.00 0.00 C ATOM 0 H ALA A 8 -6.030 -4.088 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.886 -1.797 -1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.801 -0.642 -0.871 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.304 -2.143 -1.686 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.145 -2.103 0.086 1.00 0.00 H new ATOM 117 N ARG A 9 -4.286 -2.256 1.237 1.00 0.00 N ATOM 118 CA ARG A 9 -3.515 -1.769 2.375 1.00 0.00 C ATOM 119 C ARG A 9 -2.017 -1.872 2.102 1.00 0.00 C ATOM 120 O ARG A 9 -1.262 -0.937 2.370 1.00 0.00 O ATOM 121 CB ARG A 9 -3.871 -2.559 3.635 1.00 0.00 C ATOM 122 CG ARG A 9 -3.486 -1.853 4.925 1.00 0.00 C ATOM 123 CD ARG A 9 -4.441 -2.200 6.056 1.00 0.00 C ATOM 124 NE ARG A 9 -4.678 -1.063 6.941 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.506 -0.061 6.654 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.175 -0.051 5.508 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.665 0.935 7.516 1.00 0.00 N ATOM 0 H ARG A 9 -4.678 -3.189 1.362 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.767 -0.720 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.944 -2.751 3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.374 -3.528 3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.471 -2.134 5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.486 -0.775 4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.389 -2.538 5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.033 -3.030 6.633 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.180 -1.035 7.831 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.056 -0.814 4.841 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.808 0.720 5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.153 0.933 8.398 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.299 1.703 7.297 1.00 0.00 H new ATOM 141 N LEU A 10 -1.593 -3.013 1.568 1.00 0.00 N ATOM 142 CA LEU A 10 -0.185 -3.235 1.260 1.00 0.00 C ATOM 143 C LEU A 10 0.264 -2.364 0.089 1.00 0.00 C ATOM 144 O LEU A 10 1.446 -2.048 -0.042 1.00 0.00 O ATOM 145 CB LEU A 10 0.064 -4.710 0.939 1.00 0.00 C ATOM 146 CG LEU A 10 -0.750 -5.267 -0.230 1.00 0.00 C ATOM 147 CD1 LEU A 10 -0.141 -4.838 -1.557 1.00 0.00 C ATOM 148 CD2 LEU A 10 -0.835 -6.783 -0.143 1.00 0.00 C ATOM 0 H LEU A 10 -2.204 -3.797 1.340 1.00 0.00 H new ATOM 0 HA LEU A 10 0.398 -2.958 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.123 -4.844 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.155 -5.301 1.828 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.761 -4.863 -0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.733 -5.244 -2.377 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.133 -3.750 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.880 -5.213 -1.627 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.417 -7.164 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.169 -7.206 -0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.317 -7.067 0.792 1.00 0.00 H new ATOM 160 N ALA A 11 -0.686 -1.978 -0.757 1.00 0.00 N ATOM 161 CA ALA A 11 -0.384 -1.142 -1.912 1.00 0.00 C ATOM 162 C ALA A 11 -0.413 0.335 -1.539 1.00 0.00 C ATOM 163 O ALA A 11 0.307 1.148 -2.119 1.00 0.00 O ATOM 164 CB ALA A 11 -1.367 -1.424 -3.039 1.00 0.00 C ATOM 0 H ALA A 11 -1.670 -2.231 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 11 0.622 -1.385 -2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.130 -0.793 -3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.296 -2.472 -3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.380 -1.210 -2.700 1.00 0.00 H new ATOM 170 N LYS A 12 -1.250 0.674 -0.564 1.00 0.00 N ATOM 171 CA LYS A 12 -1.374 2.052 -0.108 1.00 0.00 C ATOM 172 C LYS A 12 -0.241 2.410 0.848 1.00 0.00 C ATOM 173 O LYS A 12 0.306 3.511 0.793 1.00 0.00 O ATOM 174 CB LYS A 12 -2.724 2.261 0.580 1.00 0.00 C ATOM 175 CG LYS A 12 -3.082 3.724 0.787 1.00 0.00 C ATOM 176 CD LYS A 12 -3.715 3.955 2.150 1.00 0.00 C ATOM 177 CE LYS A 12 -4.384 5.318 2.230 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.138 5.493 3.500 1.00 0.00 N ATOM 0 H LYS A 12 -1.853 0.012 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.312 2.706 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.503 1.786 -0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.711 1.758 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.185 4.336 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.771 4.045 0.006 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.451 3.175 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.952 3.877 2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.628 6.099 2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.062 5.439 1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.579 6.435 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.876 4.764 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.487 5.403 4.306 1.00 0.00 H new ATOM 192 N MET A 13 0.105 1.472 1.723 1.00 0.00 N ATOM 193 CA MET A 13 1.175 1.686 2.690 1.00 0.00 C ATOM 194 C MET A 13 2.529 1.764 1.992 1.00 0.00 C ATOM 195 O MET A 13 3.363 2.606 2.326 1.00 0.00 O ATOM 196 CB MET A 13 1.186 0.562 3.727 1.00 0.00 C ATOM 197 CG MET A 13 1.603 1.019 5.115 1.00 0.00 C ATOM 198 SD MET A 13 2.588 -0.214 5.986 1.00 0.00 S ATOM 199 CE MET A 13 1.718 -0.299 7.550 1.00 0.00 C ATOM 0 H MET A 13 -0.340 0.556 1.782 1.00 0.00 H new ATOM 0 HA MET A 13 0.991 2.634 3.195 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.191 0.121 3.783 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.865 -0.223 3.393 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.175 1.943 5.032 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.713 1.247 5.701 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.209 -1.023 8.201 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.728 0.682 8.026 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.687 -0.608 7.377 1.00 0.00 H new ATOM 209 N SER A 14 2.739 0.882 1.020 1.00 0.00 N ATOM 210 CA SER A 14 3.991 0.853 0.274 1.00 0.00 C ATOM 211 C SER A 14 4.106 2.068 -0.639 1.00 0.00 C ATOM 212 O SER A 14 5.199 2.586 -0.867 1.00 0.00 O ATOM 213 CB SER A 14 4.088 -0.431 -0.552 1.00 0.00 C ATOM 214 OG SER A 14 5.386 -0.593 -1.095 1.00 0.00 O ATOM 0 H SER A 14 2.059 0.179 0.731 1.00 0.00 H new ATOM 0 HA SER A 14 4.813 0.878 0.990 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.843 -1.289 0.074 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.354 -0.405 -1.358 1.00 0.00 H new ATOM 0 HG SER A 14 5.421 -1.422 -1.617 1.00 0.00 H new ATOM 220 N ALA A 15 2.969 2.521 -1.159 1.00 0.00 N ATOM 221 CA ALA A 15 2.941 3.678 -2.045 1.00 0.00 C ATOM 222 C ALA A 15 3.224 4.963 -1.276 1.00 0.00 C ATOM 223 O ALA A 15 3.946 5.838 -1.754 1.00 0.00 O ATOM 224 CB ALA A 15 1.598 3.767 -2.753 1.00 0.00 C ATOM 0 H ALA A 15 2.055 2.104 -0.981 1.00 0.00 H new ATOM 0 HA ALA A 15 3.725 3.553 -2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.591 4.636 -3.412 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.436 2.864 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.803 3.865 -2.014 1.00 0.00 H new ATOM 230 N TYR A 16 2.652 5.068 -0.081 1.00 0.00 N ATOM 231 CA TYR A 16 2.843 6.246 0.757 1.00 0.00 C ATOM 232 C TYR A 16 4.289 6.343 1.233 1.00 0.00 C ATOM 233 O TYR A 16 4.815 7.439 1.430 1.00 0.00 O ATOM 234 CB TYR A 16 1.899 6.199 1.960 1.00 0.00 C ATOM 235 CG TYR A 16 1.894 7.473 2.776 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.749 8.712 2.164 1.00 0.00 C ATOM 237 CD2 TYR A 16 2.036 7.436 4.157 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.745 9.877 2.906 1.00 0.00 C ATOM 239 CE2 TYR A 16 2.032 8.598 4.906 1.00 0.00 C ATOM 240 CZ TYR A 16 1.886 9.815 4.276 1.00 0.00 C ATOM 241 OH TYR A 16 1.883 10.974 5.018 1.00 0.00 O ATOM 0 H TYR A 16 2.053 4.352 0.329 1.00 0.00 H new ATOM 0 HA TYR A 16 2.615 7.129 0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.887 5.998 1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.185 5.367 2.603 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.638 8.765 1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.151 6.484 4.654 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.632 10.832 2.415 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.143 8.552 5.979 1.00 0.00 H new ATOM 0 HH TYR A 16 1.991 10.755 5.967 1.00 0.00 H new ATOM 251 N ALA A 17 4.925 5.191 1.416 1.00 0.00 N ATOM 252 CA ALA A 17 6.310 5.147 1.869 1.00 0.00 C ATOM 253 C ALA A 17 7.255 5.666 0.791 1.00 0.00 C ATOM 254 O ALA A 17 8.232 6.354 1.087 1.00 0.00 O ATOM 255 CB ALA A 17 6.689 3.729 2.269 1.00 0.00 C ATOM 0 H ALA A 17 4.504 4.276 1.258 1.00 0.00 H new ATOM 0 HA ALA A 17 6.404 5.795 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.726 3.711 2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.039 3.393 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.574 3.066 1.412 1.00 0.00 H new ATOM 261 N ALA A 18 6.957 5.333 -0.461 1.00 0.00 N ATOM 262 CA ALA A 18 7.779 5.766 -1.584 1.00 0.00 C ATOM 263 C ALA A 18 7.813 7.287 -1.681 1.00 0.00 C ATOM 264 O ALA A 18 8.864 7.880 -1.926 1.00 0.00 O ATOM 265 CB ALA A 18 7.261 5.164 -2.880 1.00 0.00 C ATOM 0 H ALA A 18 6.152 4.764 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 18 8.797 5.415 -1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.884 5.496 -3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.293 4.076 -2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.233 5.487 -3.046 1.00 0.00 H new ATOM 271 N GLN A 19 6.658 7.913 -1.486 1.00 0.00 N ATOM 272 CA GLN A 19 6.555 9.366 -1.551 1.00 0.00 C ATOM 273 C GLN A 19 7.271 10.014 -0.371 1.00 0.00 C ATOM 274 O GLN A 19 7.798 11.120 -0.482 1.00 0.00 O ATOM 275 CB GLN A 19 5.086 9.794 -1.571 1.00 0.00 C ATOM 276 CG GLN A 19 4.809 10.975 -2.486 1.00 0.00 C ATOM 277 CD GLN A 19 3.328 11.262 -2.634 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.634 10.614 -3.418 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.835 12.237 -1.880 1.00 0.00 N ATOM 0 H GLN A 19 5.779 7.437 -1.282 1.00 0.00 H new ATOM 0 HA GLN A 19 7.035 9.699 -2.471 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.474 8.949 -1.887 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.777 10.050 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.309 11.860 -2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.237 10.777 -3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.446 12.748 -1.244 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.845 12.475 -1.937 1.00 0.00 H new ATOM 288 N ARG A 20 7.285 9.316 0.761 1.00 0.00 N ATOM 289 CA ARG A 20 7.936 9.823 1.964 1.00 0.00 C ATOM 290 C ARG A 20 9.454 9.819 1.803 1.00 0.00 C ATOM 291 O ARG A 20 10.145 10.699 2.316 1.00 0.00 O ATOM 292 CB ARG A 20 7.536 8.980 3.177 1.00 0.00 C ATOM 293 CG ARG A 20 7.200 9.808 4.408 1.00 0.00 C ATOM 294 CD ARG A 20 6.165 9.115 5.280 1.00 0.00 C ATOM 295 NE ARG A 20 6.524 9.160 6.695 1.00 0.00 N ATOM 296 CZ ARG A 20 6.007 8.348 7.616 1.00 0.00 C ATOM 297 NH1 ARG A 20 5.110 7.432 7.275 1.00 0.00 N ATOM 298 NH2 ARG A 20 6.390 8.454 8.881 1.00 0.00 N ATOM 0 H ARG A 20 6.853 8.398 0.870 1.00 0.00 H new ATOM 0 HA ARG A 20 7.609 10.851 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.674 8.367 2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.350 8.297 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.106 9.984 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.824 10.783 4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.194 9.589 5.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.062 8.077 4.965 1.00 0.00 H new ATOM 0 HE ARG A 20 7.210 9.853 6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.813 7.346 6.303 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.718 6.813 7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.080 9.157 9.148 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.995 7.833 9.587 1.00 0.00 H new ATOM 312 N LEU A 21 9.965 8.822 1.087 1.00 0.00 N ATOM 313 CA LEU A 21 11.400 8.702 0.858 1.00 0.00 C ATOM 314 C LEU A 21 11.939 9.931 0.132 1.00 0.00 C ATOM 315 O LEU A 21 13.042 10.397 0.416 1.00 0.00 O ATOM 316 CB LEU A 21 11.704 7.441 0.048 1.00 0.00 C ATOM 317 CG LEU A 21 12.100 6.216 0.880 1.00 0.00 C ATOM 318 CD1 LEU A 21 11.178 5.043 0.584 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.549 5.836 0.616 1.00 0.00 C ATOM 0 H LEU A 21 9.406 8.086 0.656 1.00 0.00 H new ATOM 0 HA LEU A 21 11.894 8.630 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.826 7.189 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.510 7.662 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 21 11.998 6.473 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.477 4.184 1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.151 5.317 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.244 4.786 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.812 4.964 1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.677 5.601 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.198 6.670 0.884 1.00 0.00 H new ATOM 331 N ALA A 22 11.152 10.451 -0.805 1.00 0.00 N ATOM 332 CA ALA A 22 11.551 11.626 -1.572 1.00 0.00 C ATOM 333 C ALA A 22 11.632 12.860 -0.681 1.00 0.00 C ATOM 334 O ALA A 22 12.437 13.760 -0.922 1.00 0.00 O ATOM 335 CB ALA A 22 10.579 11.862 -2.717 1.00 0.00 C ATOM 0 H ALA A 22 10.235 10.078 -1.051 1.00 0.00 H new ATOM 0 HA ALA A 22 12.543 11.442 -1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.888 12.742 -3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.573 10.993 -3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.578 12.021 -2.317 1.00 0.00 H new ATOM 341 N ASN A 23 10.793 12.897 0.350 1.00 0.00 N ATOM 342 CA ASN A 23 10.770 14.023 1.276 1.00 0.00 C ATOM 343 C ASN A 23 9.812 13.755 2.433 1.00 0.00 C ATOM 344 O ASN A 23 8.600 13.599 2.171 1.00 0.00 O ATOM 345 CB ASN A 23 10.362 15.303 0.547 1.00 0.00 C ATOM 346 CG ASN A 23 11.039 16.534 1.116 1.00 0.00 C ATOM 347 OD1 ASN A 23 11.937 17.106 0.497 1.00 0.00 O ATOM 348 ND2 ASN A 23 10.612 16.950 2.303 1.00 0.00 N ATOM 349 OXT ASN A 23 10.280 13.703 3.589 1.00 0.00 O ATOM 0 H ASN A 23 10.121 12.160 0.565 1.00 0.00 H new ATOM 0 HA ASN A 23 11.774 14.149 1.680 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.611 15.211 -0.510 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.281 15.425 0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.031 17.773 2.736 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.865 16.446 2.782 1.00 0.00 H new TER 356 ASN A 23