USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 Set 1.1: A 18 GLN :FLIP amide:sc= -2.23! C(o=-6.5!,f=-3.7!) USER MOD Set 1.2: A 20 SER OG : rot -155:sc= -1.52! USER MOD Set 2.1: A 12 SER OG : rot -119:sc= 0.636 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0.364 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -58:sc= 1.03 USER MOD Single : A 4 SER OG : rot -49:sc= 0.0236 USER MOD Single : A 7 GLN : amide:sc= -4.8! C(o=-4.8!,f=-8!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -3.07 K(o=-3.1,f=-5!) USER MOD Single : A 22 GLN : amide:sc= -0.254 X(o=-0.25,f=-0.13) USER MOD Single : A 25 GLN : amide:sc= -0.0961 K(o=-0.096,f=-0.63) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0106 F(o=-0.6,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.486 -13.225 -1.749 1.00 0.00 N ATOM 2 CA GLY A 1 -2.486 -13.401 -2.839 1.00 0.00 C ATOM 3 C GLY A 1 -1.844 -12.093 -3.256 1.00 0.00 C ATOM 4 O GLY A 1 -0.619 -11.994 -3.346 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.895 -14.148 -1.501 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.020 -12.817 -0.913 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.241 -12.587 -2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.711 -14.093 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.971 -13.855 -3.703 1.00 0.00 H new ATOM 10 N SER A 2 -2.671 -11.084 -3.512 1.00 0.00 N ATOM 11 CA SER A 2 -2.178 -9.775 -3.922 1.00 0.00 C ATOM 12 C SER A 2 -2.184 -8.800 -2.748 1.00 0.00 C ATOM 13 O SER A 2 -2.764 -9.081 -1.700 1.00 0.00 O ATOM 14 CB SER A 2 -3.031 -9.220 -5.065 1.00 0.00 C ATOM 15 OG SER A 2 -2.253 -8.428 -5.945 1.00 0.00 O ATOM 0 H SER A 2 -3.687 -11.149 -3.442 1.00 0.00 H new ATOM 0 HA SER A 2 -1.151 -9.893 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.485 -10.043 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.846 -8.622 -4.657 1.00 0.00 H new ATOM 0 HG SER A 2 -2.821 -8.087 -6.667 1.00 0.00 H new ATOM 21 N SER A 3 -1.534 -7.655 -2.931 1.00 0.00 N ATOM 22 CA SER A 3 -1.462 -6.639 -1.886 1.00 0.00 C ATOM 23 C SER A 3 -0.635 -7.138 -0.709 1.00 0.00 C ATOM 24 O SER A 3 -1.130 -7.853 0.162 1.00 0.00 O ATOM 25 CB SER A 3 -2.865 -6.247 -1.434 1.00 0.00 C ATOM 26 OG SER A 3 -3.010 -6.325 -0.026 1.00 0.00 O ATOM 0 H SER A 3 -1.049 -7.407 -3.794 1.00 0.00 H new ATOM 0 HA SER A 3 -0.971 -5.755 -2.293 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.082 -5.232 -1.765 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.595 -6.901 -1.911 1.00 0.00 H new ATOM 0 HG SER A 3 -2.816 -7.238 0.273 1.00 0.00 H new ATOM 32 N SER A 4 0.631 -6.757 -0.702 1.00 0.00 N ATOM 33 CA SER A 4 1.550 -7.172 0.379 1.00 0.00 C ATOM 34 C SER A 4 1.269 -6.422 1.671 1.00 0.00 C ATOM 35 O SER A 4 1.744 -6.801 2.742 1.00 0.00 O ATOM 36 CB SER A 4 3.028 -6.981 0.004 1.00 0.00 C ATOM 37 OG SER A 4 3.859 -7.810 0.798 1.00 0.00 O ATOM 0 H SER A 4 1.056 -6.168 -1.418 1.00 0.00 H new ATOM 0 HA SER A 4 1.366 -8.236 0.527 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.174 -7.215 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.311 -5.937 0.141 1.00 0.00 H new ATOM 0 HG SER A 4 3.616 -7.709 1.742 1.00 0.00 H new ATOM 43 N CYS A 5 0.481 -5.381 1.561 1.00 0.00 N ATOM 44 CA CYS A 5 0.099 -4.579 2.701 1.00 0.00 C ATOM 45 C CYS A 5 -1.399 -4.775 2.976 1.00 0.00 C ATOM 46 O CYS A 5 -2.223 -4.589 2.080 1.00 0.00 O ATOM 47 CB CYS A 5 0.400 -3.093 2.437 1.00 0.00 C ATOM 48 SG CYS A 5 2.136 -2.606 2.686 1.00 0.00 S ATOM 0 H CYS A 5 0.084 -5.064 0.676 1.00 0.00 H new ATOM 0 HA CYS A 5 0.674 -4.894 3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.115 -2.856 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.229 -2.488 3.090 1.00 0.00 H new ATOM 53 N PRO A 6 -1.771 -5.204 4.195 1.00 0.00 N ATOM 54 CA PRO A 6 -3.180 -5.479 4.545 1.00 0.00 C ATOM 55 C PRO A 6 -4.074 -4.244 4.766 1.00 0.00 C ATOM 56 O PRO A 6 -5.299 -4.372 4.795 1.00 0.00 O ATOM 57 CB PRO A 6 -3.059 -6.275 5.844 1.00 0.00 C ATOM 58 CG PRO A 6 -1.777 -5.819 6.449 1.00 0.00 C ATOM 59 CD PRO A 6 -0.851 -5.550 5.298 1.00 0.00 C ATOM 0 HA PRO A 6 -3.674 -5.989 3.718 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.901 -6.080 6.508 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.046 -7.348 5.651 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.926 -4.921 7.049 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.365 -6.580 7.112 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.162 -4.734 5.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.245 -6.423 5.057 1.00 0.00 H new ATOM 67 N GLN A 7 -3.486 -3.063 4.928 1.00 0.00 N ATOM 68 CA GLN A 7 -4.240 -1.851 5.149 1.00 0.00 C ATOM 69 C GLN A 7 -4.911 -1.386 3.871 1.00 0.00 C ATOM 70 O GLN A 7 -5.968 -0.755 3.903 1.00 0.00 O ATOM 71 CB GLN A 7 -3.301 -0.744 5.627 1.00 0.00 C ATOM 72 CG GLN A 7 -2.652 -0.943 6.991 1.00 0.00 C ATOM 73 CD GLN A 7 -2.848 -2.326 7.593 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.950 -2.872 7.594 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.771 -2.890 8.127 1.00 0.00 N ATOM 0 H GLN A 7 -2.475 -2.928 4.909 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.002 -2.062 5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.510 -0.625 4.887 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.860 0.191 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.583 -0.749 6.901 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.054 -0.201 7.681 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.876 -2.402 8.105 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.839 -3.811 8.560 1.00 0.00 H new ATOM 84 N PHE A 8 -4.266 -1.662 2.747 1.00 0.00 N ATOM 85 CA PHE A 8 -4.772 -1.233 1.462 1.00 0.00 C ATOM 86 C PHE A 8 -4.557 -2.333 0.407 1.00 0.00 C ATOM 87 O PHE A 8 -3.424 -2.770 0.206 1.00 0.00 O ATOM 88 CB PHE A 8 -3.976 0.019 1.085 1.00 0.00 C ATOM 89 CG PHE A 8 -3.636 0.894 2.259 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.535 1.831 2.740 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.413 0.758 2.902 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.220 2.604 3.829 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.098 1.539 3.988 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.003 2.463 4.456 1.00 0.00 C ATOM 0 H PHE A 8 -3.390 -2.182 2.704 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.842 -1.028 1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.054 -0.283 0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.550 0.601 0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.492 1.954 2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.700 0.029 2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.932 3.328 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.140 1.427 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.760 3.075 5.312 1.00 0.00 H new ATOM 104 N PRO A 9 -5.621 -2.822 -0.281 1.00 0.00 N ATOM 105 CA PRO A 9 -5.464 -3.886 -1.284 1.00 0.00 C ATOM 106 C PRO A 9 -5.018 -3.404 -2.664 1.00 0.00 C ATOM 107 O PRO A 9 -4.703 -4.207 -3.542 1.00 0.00 O ATOM 108 CB PRO A 9 -6.863 -4.492 -1.361 1.00 0.00 C ATOM 109 CG PRO A 9 -7.791 -3.366 -1.043 1.00 0.00 C ATOM 110 CD PRO A 9 -7.047 -2.444 -0.103 1.00 0.00 C ATOM 0 HA PRO A 9 -4.675 -4.579 -0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.062 -4.900 -2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.978 -5.311 -0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.085 -2.839 -1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.705 -3.737 -0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.217 -1.397 -0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.370 -2.581 0.929 1.00 0.00 H new ATOM 118 N SER A 10 -5.024 -2.104 -2.853 1.00 0.00 N ATOM 119 CA SER A 10 -4.651 -1.496 -4.134 1.00 0.00 C ATOM 120 C SER A 10 -3.287 -0.798 -4.098 1.00 0.00 C ATOM 121 O SER A 10 -2.960 -0.045 -5.017 1.00 0.00 O ATOM 122 CB SER A 10 -5.725 -0.498 -4.568 1.00 0.00 C ATOM 123 OG SER A 10 -7.026 -1.017 -4.345 1.00 0.00 O ATOM 0 H SER A 10 -5.285 -1.430 -2.133 1.00 0.00 H new ATOM 0 HA SER A 10 -4.572 -2.310 -4.854 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.603 0.434 -4.017 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.601 -0.262 -5.625 1.00 0.00 H new ATOM 0 HG SER A 10 -7.694 -0.359 -4.629 1.00 0.00 H new ATOM 129 N CYS A 11 -2.507 -0.998 -3.039 1.00 0.00 N ATOM 130 CA CYS A 11 -1.223 -0.330 -2.920 1.00 0.00 C ATOM 131 C CYS A 11 -0.267 -0.724 -4.039 1.00 0.00 C ATOM 132 O CYS A 11 0.173 -1.873 -4.110 1.00 0.00 O ATOM 133 CB CYS A 11 -0.572 -0.660 -1.576 1.00 0.00 C ATOM 134 SG CYS A 11 0.873 0.383 -1.211 1.00 0.00 S ATOM 0 H CYS A 11 -2.742 -1.612 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.417 0.740 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.309 -0.540 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.268 -1.707 -1.573 1.00 0.00 H new ATOM 139 N SER A 12 0.088 0.237 -4.891 1.00 0.00 N ATOM 140 CA SER A 12 1.031 -0.022 -5.969 1.00 0.00 C ATOM 141 C SER A 12 2.292 -0.627 -5.400 1.00 0.00 C ATOM 142 O SER A 12 2.712 -0.245 -4.308 1.00 0.00 O ATOM 143 CB SER A 12 1.370 1.270 -6.708 1.00 0.00 C ATOM 144 OG SER A 12 2.603 1.162 -7.397 1.00 0.00 O ATOM 0 H SER A 12 -0.262 1.194 -4.854 1.00 0.00 H new ATOM 0 HA SER A 12 0.575 -0.717 -6.674 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.575 1.506 -7.416 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.419 2.095 -5.998 1.00 0.00 H new ATOM 0 HG SER A 12 3.230 1.833 -7.053 1.00 0.00 H new ATOM 150 N PRO A 13 2.940 -1.568 -6.107 1.00 0.00 N ATOM 151 CA PRO A 13 4.161 -2.157 -5.592 1.00 0.00 C ATOM 152 C PRO A 13 5.115 -1.060 -5.125 1.00 0.00 C ATOM 153 O PRO A 13 5.905 -1.254 -4.197 1.00 0.00 O ATOM 154 CB PRO A 13 4.752 -2.940 -6.794 1.00 0.00 C ATOM 155 CG PRO A 13 3.889 -2.605 -7.970 1.00 0.00 C ATOM 156 CD PRO A 13 2.572 -2.120 -7.428 1.00 0.00 C ATOM 0 HA PRO A 13 3.990 -2.804 -4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.788 -2.652 -6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.748 -4.013 -6.600 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.358 -1.838 -8.586 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.746 -3.480 -8.604 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.125 -1.363 -8.072 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.849 -2.931 -7.340 1.00 0.00 H new ATOM 164 N SER A 14 5.009 0.112 -5.760 1.00 0.00 N ATOM 165 CA SER A 14 5.870 1.239 -5.405 1.00 0.00 C ATOM 166 C SER A 14 5.554 1.791 -4.022 1.00 0.00 C ATOM 167 O SER A 14 6.456 2.170 -3.276 1.00 0.00 O ATOM 168 CB SER A 14 5.747 2.350 -6.450 1.00 0.00 C ATOM 169 OG SER A 14 4.580 3.125 -6.235 1.00 0.00 O ATOM 0 H SER A 14 4.345 0.301 -6.511 1.00 0.00 H new ATOM 0 HA SER A 14 6.895 0.868 -5.385 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.627 2.992 -6.408 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.719 1.913 -7.448 1.00 0.00 H new ATOM 0 HG SER A 14 4.525 3.829 -6.915 1.00 0.00 H new ATOM 175 N CYS A 15 4.279 1.829 -3.683 1.00 0.00 N ATOM 176 CA CYS A 15 3.858 2.328 -2.387 1.00 0.00 C ATOM 177 C CYS A 15 3.875 1.224 -1.336 1.00 0.00 C ATOM 178 O CYS A 15 3.392 1.422 -0.221 1.00 0.00 O ATOM 179 CB CYS A 15 2.468 2.957 -2.478 1.00 0.00 C ATOM 180 SG CYS A 15 2.392 4.408 -3.575 1.00 0.00 S ATOM 0 H CYS A 15 3.517 1.520 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 15 4.569 3.095 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.762 2.207 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.146 3.250 -1.479 1.00 0.00 H new ATOM 185 N ALA A 16 4.425 0.060 -1.682 1.00 0.00 N ATOM 186 CA ALA A 16 4.478 -1.043 -0.728 1.00 0.00 C ATOM 187 C ALA A 16 5.928 -1.495 -0.520 1.00 0.00 C ATOM 188 O ALA A 16 6.773 -1.265 -1.386 1.00 0.00 O ATOM 189 CB ALA A 16 3.601 -2.192 -1.201 1.00 0.00 C ATOM 0 H ALA A 16 4.832 -0.140 -2.596 1.00 0.00 H new ATOM 0 HA ALA A 16 4.092 -0.702 0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.650 -3.008 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.570 -1.849 -1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.953 -2.543 -2.171 1.00 0.00 H new ATOM 195 N PRO A 17 6.263 -2.114 0.635 1.00 0.00 N ATOM 196 CA PRO A 17 5.319 -2.425 1.715 1.00 0.00 C ATOM 197 C PRO A 17 5.237 -1.375 2.830 1.00 0.00 C ATOM 198 O PRO A 17 4.807 -1.692 3.934 1.00 0.00 O ATOM 199 CB PRO A 17 5.930 -3.696 2.273 1.00 0.00 C ATOM 200 CG PRO A 17 7.394 -3.421 2.217 1.00 0.00 C ATOM 201 CD PRO A 17 7.617 -2.611 0.962 1.00 0.00 C ATOM 0 HA PRO A 17 4.296 -2.485 1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.595 -3.890 3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.661 -4.568 1.677 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.722 -2.872 3.099 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.965 -4.349 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.317 -1.792 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.027 -3.221 0.157 1.00 0.00 H new ATOM 209 N GLN A 18 5.635 -0.135 2.558 1.00 0.00 N ATOM 210 CA GLN A 18 5.562 0.924 3.581 1.00 0.00 C ATOM 211 C GLN A 18 4.202 0.890 4.282 1.00 0.00 C ATOM 212 O GLN A 18 4.067 1.259 5.449 1.00 0.00 O ATOM 213 CB GLN A 18 5.802 2.312 2.968 1.00 0.00 C ATOM 214 CG GLN A 18 4.595 2.952 2.291 1.00 0.00 C ATOM 215 CD GLN A 18 4.799 4.433 2.040 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.141 5.171 3.091 1.00 0.00 O flip ATOM 217 NE2 GLN A 18 4.651 4.910 0.915 1.00 0.00 N flip ATOM 0 H GLN A 18 6.006 0.166 1.657 1.00 0.00 H new ATOM 0 HA GLN A 18 6.348 0.736 4.312 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.152 2.981 3.754 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.606 2.232 2.236 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.402 2.448 1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.712 2.809 2.914 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.388 4.307 0.136 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.792 5.909 0.762 1.00 0.00 H new ATOM 226 N CYS A 19 3.217 0.400 3.547 1.00 0.00 N ATOM 227 CA CYS A 19 1.852 0.242 4.039 1.00 0.00 C ATOM 228 C CYS A 19 1.232 1.546 4.557 1.00 0.00 C ATOM 229 O CYS A 19 0.632 1.560 5.634 1.00 0.00 O ATOM 230 CB CYS A 19 1.807 -0.801 5.157 1.00 0.00 C ATOM 231 SG CYS A 19 2.322 -2.497 4.704 1.00 0.00 S ATOM 0 H CYS A 19 3.341 0.097 2.581 1.00 0.00 H new ATOM 0 HA CYS A 19 1.263 -0.082 3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.443 -0.456 5.972 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.789 -0.844 5.544 1.00 0.00 H new ATOM 236 N SER A 20 1.347 2.636 3.798 1.00 0.00 N ATOM 237 CA SER A 20 0.753 3.907 4.218 1.00 0.00 C ATOM 238 C SER A 20 -0.279 4.393 3.202 1.00 0.00 C ATOM 239 O SER A 20 -0.003 4.457 2.003 1.00 0.00 O ATOM 240 CB SER A 20 1.823 4.980 4.412 1.00 0.00 C ATOM 241 OG SER A 20 2.569 5.174 3.226 1.00 0.00 O ATOM 0 H SER A 20 1.837 2.667 2.904 1.00 0.00 H new ATOM 0 HA SER A 20 0.255 3.731 5.172 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.353 5.918 4.707 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.491 4.689 5.223 1.00 0.00 H new ATOM 0 HG SER A 20 3.451 5.539 3.450 1.00 0.00 H new ATOM 247 N GLN A 21 -1.471 4.732 3.690 1.00 0.00 N ATOM 248 CA GLN A 21 -2.552 5.208 2.840 1.00 0.00 C ATOM 249 C GLN A 21 -2.114 6.365 1.949 1.00 0.00 C ATOM 250 O GLN A 21 -2.621 6.535 0.840 1.00 0.00 O ATOM 251 CB GLN A 21 -3.746 5.655 3.691 1.00 0.00 C ATOM 252 CG GLN A 21 -4.975 5.899 2.851 1.00 0.00 C ATOM 253 CD GLN A 21 -5.183 7.366 2.527 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.437 7.953 1.743 1.00 0.00 O ATOM 255 NE2 GLN A 21 -6.202 7.966 3.130 1.00 0.00 N ATOM 0 H GLN A 21 -1.710 4.684 4.680 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.842 4.374 2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.963 4.893 4.440 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.487 6.567 4.229 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.893 5.334 1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.851 5.520 3.378 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.795 7.441 3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.392 8.952 2.951 1.00 0.00 H new ATOM 264 N GLN A 22 -1.199 7.175 2.454 1.00 0.00 N ATOM 265 CA GLN A 22 -0.722 8.346 1.715 1.00 0.00 C ATOM 266 C GLN A 22 -0.254 7.991 0.301 1.00 0.00 C ATOM 267 O GLN A 22 -0.737 8.565 -0.674 1.00 0.00 O ATOM 268 CB GLN A 22 0.396 9.082 2.477 1.00 0.00 C ATOM 269 CG GLN A 22 -0.127 10.046 3.531 1.00 0.00 C ATOM 270 CD GLN A 22 0.017 11.497 3.117 1.00 0.00 C ATOM 271 OE1 GLN A 22 1.124 11.984 2.891 1.00 0.00 O ATOM 272 NE2 GLN A 22 -1.107 12.197 3.014 1.00 0.00 N ATOM 0 H GLN A 22 -0.769 7.049 3.370 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.577 9.016 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.044 8.348 2.956 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.010 9.632 1.764 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.177 9.830 3.726 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.411 9.884 4.465 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.004 11.753 3.211 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.073 13.178 2.738 1.00 0.00 H new ATOM 281 N CYS A 23 0.688 7.062 0.182 1.00 0.00 N ATOM 282 CA CYS A 23 1.199 6.678 -1.127 1.00 0.00 C ATOM 283 C CYS A 23 0.259 5.708 -1.835 1.00 0.00 C ATOM 284 O CYS A 23 -0.033 5.870 -3.020 1.00 0.00 O ATOM 285 CB CYS A 23 2.597 6.059 -1.001 1.00 0.00 C ATOM 286 SG CYS A 23 3.467 5.825 -2.590 1.00 0.00 S ATOM 0 H CYS A 23 1.109 6.566 0.967 1.00 0.00 H new ATOM 0 HA CYS A 23 1.264 7.584 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.206 6.695 -0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.510 5.093 -0.503 1.00 0.00 H new ATOM 291 N CYS A 24 -0.190 4.682 -1.118 1.00 0.00 N ATOM 292 CA CYS A 24 -1.064 3.677 -1.710 1.00 0.00 C ATOM 293 C CYS A 24 -2.408 4.269 -2.130 1.00 0.00 C ATOM 294 O CYS A 24 -2.999 3.836 -3.119 1.00 0.00 O ATOM 295 CB CYS A 24 -1.311 2.522 -0.734 1.00 0.00 C ATOM 296 SG CYS A 24 0.190 1.828 0.049 1.00 0.00 S ATOM 0 H CYS A 24 0.035 4.526 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.554 3.303 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.984 2.868 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.827 1.722 -1.266 1.00 0.00 H new ATOM 301 N GLN A 25 -2.911 5.231 -1.359 1.00 0.00 N ATOM 302 CA GLN A 25 -4.213 5.825 -1.661 1.00 0.00 C ATOM 303 C GLN A 25 -4.132 7.194 -2.337 1.00 0.00 C ATOM 304 O GLN A 25 -4.410 7.321 -3.528 1.00 0.00 O ATOM 305 CB GLN A 25 -5.039 5.916 -0.375 1.00 0.00 C ATOM 306 CG GLN A 25 -6.391 5.260 -0.499 1.00 0.00 C ATOM 307 CD GLN A 25 -7.495 6.242 -0.836 1.00 0.00 C ATOM 308 OE1 GLN A 25 -7.558 7.340 -0.281 1.00 0.00 O ATOM 309 NE2 GLN A 25 -8.375 5.852 -1.751 1.00 0.00 N ATOM 0 H GLN A 25 -2.447 5.611 -0.534 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.696 5.168 -2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.487 5.448 0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.172 6.964 -0.108 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.347 4.492 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.632 4.757 0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.285 4.934 -2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.140 6.471 -2.019 1.00 0.00 H new ATOM 318 N GLN A 26 -3.759 8.203 -1.581 1.00 0.00 N ATOM 319 CA GLN A 26 -3.649 9.560 -2.108 1.00 0.00 C ATOM 320 C GLN A 26 -2.835 10.447 -1.165 1.00 0.00 C ATOM 321 O GLN A 26 -2.565 10.060 -0.029 1.00 0.00 O ATOM 322 CB GLN A 26 -5.045 10.155 -2.309 1.00 0.00 C ATOM 323 CG GLN A 26 -5.646 9.848 -3.669 1.00 0.00 C ATOM 324 CD GLN A 26 -6.799 10.770 -4.018 1.00 0.00 C ATOM 325 OE1 GLN A 26 -6.553 12.073 -3.958 1.00 0.00 O flip ATOM 326 NE2 GLN A 26 -7.897 10.316 -4.339 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.524 8.116 -0.592 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.133 9.516 -3.067 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.709 9.773 -1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.992 11.236 -2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.872 9.935 -4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.994 8.815 -3.684 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.042 9.307 -4.372 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.662 10.949 -4.572 1.00 0.00 H new ATOM 335 N PRO A 27 -2.433 11.659 -1.609 1.00 0.00 N ATOM 336 CA PRO A 27 -1.653 12.575 -0.769 1.00 0.00 C ATOM 337 C PRO A 27 -2.437 13.051 0.448 1.00 0.00 C ATOM 338 O PRO A 27 -3.507 12.469 0.727 1.00 0.00 O ATOM 339 CB PRO A 27 -1.347 13.752 -1.701 1.00 0.00 C ATOM 340 CG PRO A 27 -2.404 13.693 -2.746 1.00 0.00 C ATOM 341 CD PRO A 27 -2.703 12.236 -2.943 1.00 0.00 C ATOM 342 OXT PRO A 27 -1.976 14.003 1.114 1.00 0.00 O ATOM 0 HA PRO A 27 -0.761 12.094 -0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -1.374 14.700 -1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -0.353 13.662 -2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.295 14.236 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.062 14.151 -3.674 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.736 12.074 -3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.068 11.794 -3.710 1.00 0.00 H new TER 350 PRO A 27