USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 135:sc= 0.557 (180deg=0) USER MOD Single : A 1 SER OG : rot 120:sc= -1.02 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.506 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.505 K(o=-0.51,f=-2.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.912 0.991 2.024 1.00 0.00 N ATOM 2 CA SER A 1 3.538 -0.269 1.644 1.00 0.00 C ATOM 3 C SER A 1 3.041 -1.413 2.528 1.00 0.00 C ATOM 4 O SER A 1 2.464 -1.187 3.592 1.00 0.00 O ATOM 5 CB SER A 1 5.067 -0.132 1.759 1.00 0.00 C ATOM 6 OG SER A 1 5.411 1.246 1.753 1.00 0.00 O ATOM 0 H3 SER A 1 3.633 1.739 2.064 1.00 0.00 H new ATOM 0 HA SER A 1 3.269 -0.501 0.613 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.419 -0.604 2.676 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.554 -0.645 0.930 1.00 0.00 H new ATOM 0 HG SER A 1 5.874 1.471 2.587 1.00 0.00 H new ATOM 12 N LEU A 2 3.289 -2.641 2.078 1.00 0.00 N ATOM 13 CA LEU A 2 2.886 -3.831 2.824 1.00 0.00 C ATOM 14 C LEU A 2 1.534 -3.633 3.508 1.00 0.00 C ATOM 15 O LEU A 2 1.469 -3.328 4.698 1.00 0.00 O ATOM 16 CB LEU A 2 3.951 -4.168 3.874 1.00 0.00 C ATOM 17 CG LEU A 2 5.132 -4.875 3.203 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.812 -3.923 2.214 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.132 -5.303 4.275 1.00 0.00 C ATOM 0 H LEU A 2 3.768 -2.838 1.199 1.00 0.00 H new ATOM 0 HA LEU A 2 2.789 -4.655 2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.292 -3.257 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.524 -4.807 4.647 1.00 0.00 H new ATOM 0 HG LEU A 2 4.774 -5.752 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.652 -4.431 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.095 -3.617 1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.174 -3.043 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.976 -5.807 3.805 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.488 -4.424 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.647 -5.984 4.974 1.00 0.00 H new ATOM 31 N GLY A 3 0.463 -3.812 2.745 1.00 0.00 N ATOM 32 CA GLY A 3 -0.885 -3.654 3.289 1.00 0.00 C ATOM 33 C GLY A 3 -1.922 -4.372 2.426 1.00 0.00 C ATOM 34 O GLY A 3 -1.626 -4.805 1.315 1.00 0.00 O ATOM 0 H GLY A 3 0.497 -4.064 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.918 -4.049 4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.132 -2.594 3.351 1.00 0.00 H new ATOM 38 N SER A 4 -3.143 -4.501 2.947 1.00 0.00 N ATOM 39 CA SER A 4 -4.220 -5.170 2.212 1.00 0.00 C ATOM 40 C SER A 4 -5.048 -4.160 1.417 1.00 0.00 C ATOM 41 O SER A 4 -5.789 -4.532 0.506 1.00 0.00 O ATOM 42 CB SER A 4 -5.127 -5.917 3.195 1.00 0.00 C ATOM 43 OG SER A 4 -4.484 -7.116 3.605 1.00 0.00 O ATOM 0 H SER A 4 -3.411 -4.154 3.868 1.00 0.00 H new ATOM 0 HA SER A 4 -3.773 -5.876 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.340 -5.290 4.061 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.083 -6.146 2.724 1.00 0.00 H new ATOM 0 HG SER A 4 -5.060 -7.597 4.236 1.00 0.00 H new ATOM 49 N SER A 5 -4.931 -2.883 1.775 1.00 0.00 N ATOM 50 CA SER A 5 -5.689 -1.834 1.098 1.00 0.00 C ATOM 51 C SER A 5 -5.370 -1.815 -0.407 1.00 0.00 C ATOM 52 O SER A 5 -4.238 -2.087 -0.805 1.00 0.00 O ATOM 53 CB SER A 5 -5.373 -0.473 1.737 1.00 0.00 C ATOM 54 OG SER A 5 -6.552 0.320 1.756 1.00 0.00 O ATOM 0 H SER A 5 -4.323 -2.552 2.524 1.00 0.00 H new ATOM 0 HA SER A 5 -6.753 -2.040 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.998 -0.612 2.751 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.589 0.033 1.174 1.00 0.00 H new ATOM 0 HG SER A 5 -6.355 1.189 2.165 1.00 0.00 H new ATOM 60 N PRO A 6 -6.338 -1.511 -1.246 1.00 0.00 N ATOM 61 CA PRO A 6 -6.136 -1.473 -2.728 1.00 0.00 C ATOM 62 C PRO A 6 -5.248 -0.308 -3.159 1.00 0.00 C ATOM 63 O PRO A 6 -4.691 -0.315 -4.257 1.00 0.00 O ATOM 64 CB PRO A 6 -7.561 -1.325 -3.284 1.00 0.00 C ATOM 65 CG PRO A 6 -8.324 -0.647 -2.194 1.00 0.00 C ATOM 66 CD PRO A 6 -7.728 -1.163 -0.885 1.00 0.00 C ATOM 0 HA PRO A 6 -5.624 -2.362 -3.097 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.569 -0.734 -4.200 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.994 -2.295 -3.526 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.230 0.436 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.387 -0.879 -2.258 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.761 -0.404 -0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.273 -2.029 -0.511 1.00 0.00 H new ATOM 74 N TYR A 7 -5.126 0.690 -2.291 1.00 0.00 N ATOM 75 CA TYR A 7 -4.310 1.864 -2.592 1.00 0.00 C ATOM 76 C TYR A 7 -2.878 1.625 -2.145 1.00 0.00 C ATOM 77 O TYR A 7 -2.609 0.687 -1.406 1.00 0.00 O ATOM 78 CB TYR A 7 -4.867 3.085 -1.862 1.00 0.00 C ATOM 79 CG TYR A 7 -6.358 3.158 -2.085 1.00 0.00 C ATOM 80 CD1 TYR A 7 -6.863 3.610 -3.309 1.00 0.00 C ATOM 81 CD2 TYR A 7 -7.236 2.767 -1.066 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.246 3.671 -3.514 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.617 2.829 -1.271 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.123 3.281 -2.495 1.00 0.00 C ATOM 85 OH TYR A 7 -10.487 3.342 -2.699 1.00 0.00 O ATOM 0 H TYR A 7 -5.579 0.712 -1.377 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.332 2.042 -3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.649 3.017 -0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.387 3.993 -2.228 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.186 3.912 -4.095 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.846 2.418 -0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.637 4.019 -4.459 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.294 2.528 -0.485 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.952 3.035 -1.893 1.00 0.00 H new ATOM 95 N ASN A 8 -1.964 2.477 -2.605 1.00 0.00 N ATOM 96 CA ASN A 8 -0.553 2.361 -2.247 1.00 0.00 C ATOM 97 C ASN A 8 -0.196 3.378 -1.166 1.00 0.00 C ATOM 98 O ASN A 8 -0.893 4.376 -0.985 1.00 0.00 O ATOM 99 CB ASN A 8 0.315 2.600 -3.481 1.00 0.00 C ATOM 100 CG ASN A 8 -0.199 3.807 -4.258 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.697 4.762 -3.663 1.00 0.00 O ATOM 102 ND2 ASN A 8 -0.109 3.820 -5.559 1.00 0.00 N ATOM 0 H ASN A 8 -2.177 3.256 -3.228 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.370 1.357 -1.863 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.350 2.765 -3.181 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.305 1.716 -4.119 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.452 4.623 -6.086 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.304 3.027 -6.050 1.00 0.00 H new ATOM 109 N ASP A 9 0.902 3.121 -0.457 1.00 0.00 N ATOM 110 CA ASP A 9 1.355 4.024 0.602 1.00 0.00 C ATOM 111 C ASP A 9 2.325 5.060 0.044 1.00 0.00 C ATOM 112 O ASP A 9 1.916 6.113 -0.447 1.00 0.00 O ATOM 113 CB ASP A 9 2.039 3.219 1.721 1.00 0.00 C ATOM 114 CG ASP A 9 2.695 1.969 1.153 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.999 1.895 -0.038 1.00 0.00 O ATOM 0 H ASP A 9 1.492 2.300 -0.595 1.00 0.00 H new ATOM 0 HA ASP A 9 0.487 4.543 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.788 3.837 2.216 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.305 2.940 2.477 1.00 0.00 H new ATOM 120 N ILE A 10 3.615 4.754 0.139 1.00 0.00 N ATOM 121 CA ILE A 10 4.660 5.655 -0.345 1.00 0.00 C ATOM 122 C ILE A 10 5.646 4.901 -1.226 1.00 0.00 C ATOM 123 O ILE A 10 6.309 5.493 -2.076 1.00 0.00 O ATOM 124 CB ILE A 10 5.404 6.256 0.847 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.440 7.106 1.676 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.552 7.134 0.345 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.104 7.486 3.001 1.00 0.00 C ATOM 0 H ILE A 10 3.964 3.887 0.548 1.00 0.00 H new ATOM 0 HA ILE A 10 4.197 6.448 -0.932 1.00 0.00 H new ATOM 0 HB ILE A 10 5.804 5.452 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.164 8.005 1.124 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.520 6.553 1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.082 7.562 1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.241 6.530 -0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.152 7.937 -0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.417 8.092 3.592 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.357 6.581 3.554 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.012 8.056 2.803 1.00 0.00 H new ATOM 139 N LEU A 11 5.744 3.589 -1.017 1.00 0.00 N ATOM 140 CA LEU A 11 6.665 2.768 -1.806 1.00 0.00 C ATOM 141 C LEU A 11 5.975 2.259 -3.066 1.00 0.00 C ATOM 142 O LEU A 11 6.582 1.563 -3.880 1.00 0.00 O ATOM 143 CB LEU A 11 7.164 1.583 -0.967 1.00 0.00 C ATOM 144 CG LEU A 11 8.257 2.044 0.014 1.00 0.00 C ATOM 145 CD1 LEU A 11 9.553 2.411 -0.738 1.00 0.00 C ATOM 146 CD2 LEU A 11 7.755 3.258 0.805 1.00 0.00 C ATOM 0 H LEU A 11 5.206 3.076 -0.319 1.00 0.00 H new ATOM 0 HA LEU A 11 7.517 3.382 -2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.333 1.144 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.558 0.806 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 11 8.478 1.224 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.310 2.734 -0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.917 1.540 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.350 3.219 -1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.529 3.585 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.520 4.069 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.859 2.984 1.362 1.00 0.00 H new ATOM 158 N GLY A 12 4.705 2.611 -3.221 1.00 0.00 N ATOM 159 CA GLY A 12 3.938 2.187 -4.387 1.00 0.00 C ATOM 160 C GLY A 12 3.291 0.832 -4.141 1.00 0.00 C ATOM 161 O GLY A 12 2.456 0.377 -4.922 1.00 0.00 O ATOM 0 H GLY A 12 4.186 3.186 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.170 2.927 -4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.591 2.131 -5.258 1.00 0.00 H new ATOM 165 N TYR A 13 3.683 0.192 -3.044 1.00 0.00 N ATOM 166 CA TYR A 13 3.138 -1.115 -2.692 1.00 0.00 C ATOM 167 C TYR A 13 1.800 -0.948 -1.975 1.00 0.00 C ATOM 168 O TYR A 13 1.554 0.069 -1.327 1.00 0.00 O ATOM 169 CB TYR A 13 4.134 -1.867 -1.786 1.00 0.00 C ATOM 170 CG TYR A 13 5.117 -2.651 -2.634 1.00 0.00 C ATOM 171 CD1 TYR A 13 5.854 -1.999 -3.631 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.286 -4.027 -2.428 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.757 -2.721 -4.420 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.187 -4.748 -3.217 1.00 0.00 C ATOM 175 CZ TYR A 13 6.924 -4.096 -4.212 1.00 0.00 C ATOM 176 OH TYR A 13 7.812 -4.811 -4.988 1.00 0.00 O ATOM 0 H TYR A 13 4.373 0.555 -2.386 1.00 0.00 H new ATOM 0 HA TYR A 13 2.978 -1.693 -3.602 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.670 -1.159 -1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.595 -2.542 -1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.725 -0.939 -3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.719 -4.531 -1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.325 -2.218 -5.189 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.314 -5.809 -3.059 1.00 0.00 H new ATOM 0 HH TYR A 13 7.805 -5.751 -4.711 1.00 0.00 H new ATOM 186 N PRO A 14 0.943 -1.930 -2.073 1.00 0.00 N ATOM 187 CA PRO A 14 -0.388 -1.895 -1.415 1.00 0.00 C ATOM 188 C PRO A 14 -0.311 -1.326 0.005 1.00 0.00 C ATOM 189 O PRO A 14 0.350 -1.888 0.878 1.00 0.00 O ATOM 190 CB PRO A 14 -0.812 -3.371 -1.398 1.00 0.00 C ATOM 191 CG PRO A 14 -0.077 -4.019 -2.538 1.00 0.00 C ATOM 192 CD PRO A 14 1.154 -3.173 -2.830 1.00 0.00 C ATOM 0 HA PRO A 14 -1.094 -1.249 -1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.555 -3.841 -0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.891 -3.470 -1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.211 -5.038 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.716 -4.083 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.066 -3.679 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.254 -2.974 -3.897 1.00 0.00 H new ATOM 200 N ALA A 15 -1.002 -0.213 0.221 1.00 0.00 N ATOM 201 CA ALA A 15 -1.029 0.436 1.523 1.00 0.00 C ATOM 202 C ALA A 15 -1.923 -0.349 2.478 1.00 0.00 C ATOM 203 O ALA A 15 -2.764 -1.136 2.051 1.00 0.00 O ATOM 204 CB ALA A 15 -1.545 1.881 1.372 1.00 0.00 C ATOM 0 H ALA A 15 -1.554 0.260 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.020 0.462 1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.564 2.364 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.884 2.435 0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.552 1.866 0.955 1.00 0.00 H new ATOM 210 N LEU A 16 -1.718 -0.135 3.776 1.00 0.00 N ATOM 211 CA LEU A 16 -2.495 -0.829 4.806 1.00 0.00 C ATOM 212 C LEU A 16 -3.551 0.105 5.388 1.00 0.00 C ATOM 213 O LEU A 16 -3.723 0.183 6.603 1.00 0.00 O ATOM 214 CB LEU A 16 -1.575 -1.320 5.936 1.00 0.00 C ATOM 215 CG LEU A 16 -0.695 -0.158 6.460 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.439 -0.335 7.962 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.653 -0.142 5.719 1.00 0.00 C ATOM 0 H LEU A 16 -1.021 0.513 4.142 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.983 -1.687 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.174 -1.727 6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.941 -2.129 5.572 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.217 0.782 6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.180 0.485 8.325 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.389 -0.335 8.496 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.074 -1.281 8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.265 0.678 6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.171 -1.087 5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.480 -0.007 4.651 1.00 0.00 H new