USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 150:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -100:sc= -0.618 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0161! C(o=0.016!,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.905 1.032 2.023 1.00 0.00 N ATOM 2 CA SER A 1 3.491 -0.249 1.647 1.00 0.00 C ATOM 3 C SER A 1 3.045 -1.340 2.613 1.00 0.00 C ATOM 4 O SER A 1 2.448 -1.058 3.649 1.00 0.00 O ATOM 5 CB SER A 1 5.013 -0.147 1.662 1.00 0.00 C ATOM 6 OG SER A 1 5.483 -0.301 2.994 1.00 0.00 O ATOM 0 H3 SER A 1 3.218 1.766 1.356 1.00 0.00 H new ATOM 0 HA SER A 1 3.153 -0.505 0.643 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.446 -0.915 1.021 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.328 0.817 1.263 1.00 0.00 H new ATOM 0 HG SER A 1 6.375 -0.707 2.981 1.00 0.00 H new ATOM 12 N LEU A 2 3.354 -2.587 2.271 1.00 0.00 N ATOM 13 CA LEU A 2 2.995 -3.722 3.119 1.00 0.00 C ATOM 14 C LEU A 2 1.609 -3.544 3.719 1.00 0.00 C ATOM 15 O LEU A 2 1.463 -3.160 4.880 1.00 0.00 O ATOM 16 CB LEU A 2 4.016 -3.855 4.249 1.00 0.00 C ATOM 17 CG LEU A 2 5.419 -4.082 3.656 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.484 -3.574 4.635 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.650 -5.577 3.399 1.00 0.00 C ATOM 0 H LEU A 2 3.850 -2.838 1.416 1.00 0.00 H new ATOM 0 HA LEU A 2 2.993 -4.621 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.012 -2.955 4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.747 -4.687 4.900 1.00 0.00 H new ATOM 0 HG LEU A 2 5.491 -3.537 2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.475 -3.737 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.336 -2.509 4.813 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.399 -4.115 5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.645 -5.725 2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.567 -6.125 4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.902 -5.945 2.697 1.00 0.00 H new ATOM 31 N GLY A 3 0.601 -3.824 2.917 1.00 0.00 N ATOM 32 CA GLY A 3 -0.778 -3.696 3.368 1.00 0.00 C ATOM 33 C GLY A 3 -1.728 -4.438 2.439 1.00 0.00 C ATOM 34 O GLY A 3 -1.308 -5.023 1.440 1.00 0.00 O ATOM 0 H GLY A 3 0.706 -4.141 1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.871 -4.091 4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.054 -2.642 3.410 1.00 0.00 H new ATOM 38 N SER A 4 -3.018 -4.422 2.774 1.00 0.00 N ATOM 39 CA SER A 4 -4.028 -5.101 1.960 1.00 0.00 C ATOM 40 C SER A 4 -4.853 -4.089 1.178 1.00 0.00 C ATOM 41 O SER A 4 -5.410 -4.405 0.126 1.00 0.00 O ATOM 42 CB SER A 4 -4.951 -5.922 2.864 1.00 0.00 C ATOM 43 OG SER A 4 -4.191 -6.931 3.514 1.00 0.00 O ATOM 0 H SER A 4 -3.388 -3.949 3.599 1.00 0.00 H new ATOM 0 HA SER A 4 -3.521 -5.761 1.256 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.426 -5.276 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.749 -6.374 2.275 1.00 0.00 H new ATOM 0 HG SER A 4 -4.777 -7.459 4.096 1.00 0.00 H new ATOM 49 N SER A 5 -4.936 -2.870 1.702 1.00 0.00 N ATOM 50 CA SER A 5 -5.711 -1.825 1.046 1.00 0.00 C ATOM 51 C SER A 5 -5.368 -1.754 -0.451 1.00 0.00 C ATOM 52 O SER A 5 -4.220 -1.979 -0.837 1.00 0.00 O ATOM 53 CB SER A 5 -5.438 -0.470 1.718 1.00 0.00 C ATOM 54 OG SER A 5 -6.634 0.298 1.728 1.00 0.00 O ATOM 0 H SER A 5 -4.481 -2.584 2.569 1.00 0.00 H new ATOM 0 HA SER A 5 -6.770 -2.064 1.144 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.081 -0.622 2.737 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.654 0.064 1.181 1.00 0.00 H new ATOM 0 HG SER A 5 -6.609 0.951 0.998 1.00 0.00 H new ATOM 60 N PRO A 6 -6.328 -1.446 -1.291 1.00 0.00 N ATOM 61 CA PRO A 6 -6.103 -1.340 -2.765 1.00 0.00 C ATOM 62 C PRO A 6 -5.231 -0.138 -3.131 1.00 0.00 C ATOM 63 O PRO A 6 -4.669 -0.079 -4.226 1.00 0.00 O ATOM 64 CB PRO A 6 -7.523 -1.195 -3.339 1.00 0.00 C ATOM 65 CG PRO A 6 -8.337 -0.621 -2.224 1.00 0.00 C ATOM 66 CD PRO A 6 -7.729 -1.162 -0.933 1.00 0.00 C ATOM 0 HA PRO A 6 -5.567 -2.202 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.531 -0.540 -4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.919 -2.158 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.308 0.468 -2.242 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.383 -0.914 -2.315 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.795 -0.434 -0.125 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.245 -2.061 -0.595 1.00 0.00 H new ATOM 74 N TYR A 7 -5.131 0.823 -2.217 1.00 0.00 N ATOM 75 CA TYR A 7 -4.336 2.024 -2.464 1.00 0.00 C ATOM 76 C TYR A 7 -2.897 1.797 -2.031 1.00 0.00 C ATOM 77 O TYR A 7 -2.623 0.938 -1.202 1.00 0.00 O ATOM 78 CB TYR A 7 -4.921 3.201 -1.686 1.00 0.00 C ATOM 79 CG TYR A 7 -6.352 3.421 -2.110 1.00 0.00 C ATOM 80 CD1 TYR A 7 -6.639 4.181 -3.250 1.00 0.00 C ATOM 81 CD2 TYR A 7 -7.394 2.863 -1.362 1.00 0.00 C ATOM 82 CE1 TYR A 7 -7.968 4.382 -3.641 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.722 3.063 -1.751 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.010 3.823 -2.891 1.00 0.00 C ATOM 85 OH TYR A 7 -10.321 4.021 -3.277 1.00 0.00 O ATOM 0 H TYR A 7 -5.586 0.795 -1.305 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.358 2.246 -3.531 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.874 3.003 -0.615 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.333 4.101 -1.870 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.835 4.612 -3.828 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.172 2.277 -0.483 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.190 4.968 -4.521 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.525 2.631 -1.172 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.919 3.565 -2.649 1.00 0.00 H new ATOM 95 N ASN A 8 -1.977 2.572 -2.602 1.00 0.00 N ATOM 96 CA ASN A 8 -0.559 2.452 -2.274 1.00 0.00 C ATOM 97 C ASN A 8 -0.173 3.478 -1.217 1.00 0.00 C ATOM 98 O ASN A 8 -0.825 4.511 -1.071 1.00 0.00 O ATOM 99 CB ASN A 8 0.288 2.664 -3.532 1.00 0.00 C ATOM 100 CG ASN A 8 -0.276 3.817 -4.357 1.00 0.00 C ATOM 101 OD1 ASN A 8 -1.485 3.888 -4.581 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.532 4.729 -4.824 1.00 0.00 N ATOM 0 H ASN A 8 -2.189 3.290 -3.295 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.375 1.452 -1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.320 2.877 -3.253 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.301 1.752 -4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.163 5.503 -5.376 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.533 4.668 -4.637 1.00 0.00 H new ATOM 109 N ASP A 9 0.892 3.181 -0.478 1.00 0.00 N ATOM 110 CA ASP A 9 1.361 4.076 0.575 1.00 0.00 C ATOM 111 C ASP A 9 2.344 5.092 0.009 1.00 0.00 C ATOM 112 O ASP A 9 1.951 6.161 -0.460 1.00 0.00 O ATOM 113 CB ASP A 9 2.032 3.258 1.696 1.00 0.00 C ATOM 114 CG ASP A 9 2.650 1.985 1.133 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.886 1.866 -0.070 1.00 0.00 O ATOM 0 H ASP A 9 1.445 2.331 -0.588 1.00 0.00 H new ATOM 0 HA ASP A 9 0.506 4.613 0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.801 3.859 2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.296 3.005 2.459 1.00 0.00 H new ATOM 120 N ILE A 10 3.626 4.754 0.061 1.00 0.00 N ATOM 121 CA ILE A 10 4.672 5.643 -0.443 1.00 0.00 C ATOM 122 C ILE A 10 5.644 4.876 -1.326 1.00 0.00 C ATOM 123 O ILE A 10 6.291 5.453 -2.202 1.00 0.00 O ATOM 124 CB ILE A 10 5.432 6.258 0.731 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.475 7.114 1.567 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.565 7.138 0.199 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.159 7.525 2.874 1.00 0.00 C ATOM 0 H ILE A 10 3.969 3.874 0.446 1.00 0.00 H new ATOM 0 HA ILE A 10 4.204 6.431 -1.034 1.00 0.00 H new ATOM 0 HB ILE A 10 5.847 5.463 1.351 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.179 8.000 1.006 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.565 6.555 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.108 7.577 1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.247 6.532 -0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.149 7.932 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.476 8.134 3.466 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.432 6.633 3.438 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.057 8.101 2.649 1.00 0.00 H new ATOM 139 N LEU A 11 5.749 3.570 -1.094 1.00 0.00 N ATOM 140 CA LEU A 11 6.661 2.735 -1.881 1.00 0.00 C ATOM 141 C LEU A 11 5.960 2.203 -3.124 1.00 0.00 C ATOM 142 O LEU A 11 6.563 1.501 -3.937 1.00 0.00 O ATOM 143 CB LEU A 11 7.162 1.566 -1.035 1.00 0.00 C ATOM 144 CG LEU A 11 7.787 2.097 0.264 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.275 0.921 1.117 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.968 3.030 -0.061 1.00 0.00 C ATOM 0 H LEU A 11 5.223 3.069 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 11 7.509 3.347 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.337 0.892 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.898 0.989 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 11 7.035 2.659 0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.718 1.299 2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.433 0.273 1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.022 0.354 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.404 3.401 0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.723 2.479 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.614 3.871 -0.657 1.00 0.00 H new ATOM 158 N GLY A 12 4.683 2.540 -3.269 1.00 0.00 N ATOM 159 CA GLY A 12 3.907 2.096 -4.423 1.00 0.00 C ATOM 160 C GLY A 12 3.253 0.742 -4.152 1.00 0.00 C ATOM 161 O GLY A 12 2.392 0.295 -4.910 1.00 0.00 O ATOM 0 H GLY A 12 4.165 3.116 -2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.140 2.835 -4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.555 2.023 -5.296 1.00 0.00 H new ATOM 165 N TYR A 13 3.667 0.097 -3.064 1.00 0.00 N ATOM 166 CA TYR A 13 3.120 -1.205 -2.694 1.00 0.00 C ATOM 167 C TYR A 13 1.796 -1.034 -1.956 1.00 0.00 C ATOM 168 O TYR A 13 1.575 -0.028 -1.281 1.00 0.00 O ATOM 169 CB TYR A 13 4.129 -1.954 -1.807 1.00 0.00 C ATOM 170 CG TYR A 13 5.207 -2.572 -2.671 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.271 -1.787 -3.131 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.139 -3.927 -3.013 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.266 -2.356 -3.933 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.134 -4.499 -3.815 1.00 0.00 C ATOM 175 CZ TYR A 13 7.197 -3.713 -4.276 1.00 0.00 C ATOM 176 OH TYR A 13 8.179 -4.276 -5.067 1.00 0.00 O ATOM 0 H TYR A 13 4.377 0.454 -2.425 1.00 0.00 H new ATOM 0 HA TYR A 13 2.938 -1.785 -3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.575 -1.267 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.619 -2.729 -1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.324 -0.741 -2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.318 -4.532 -2.658 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.087 -1.750 -4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.082 -5.545 -4.078 1.00 0.00 H new ATOM 0 HH TYR A 13 7.980 -5.225 -5.209 1.00 0.00 H new ATOM 186 N PRO A 14 0.918 -1.998 -2.070 1.00 0.00 N ATOM 187 CA PRO A 14 -0.405 -1.961 -1.401 1.00 0.00 C ATOM 188 C PRO A 14 -0.326 -1.318 -0.018 1.00 0.00 C ATOM 189 O PRO A 14 0.550 -1.648 0.782 1.00 0.00 O ATOM 190 CB PRO A 14 -0.778 -3.444 -1.306 1.00 0.00 C ATOM 191 CG PRO A 14 -0.099 -4.101 -2.475 1.00 0.00 C ATOM 192 CD PRO A 14 1.093 -3.229 -2.857 1.00 0.00 C ATOM 0 HA PRO A 14 -1.138 -1.362 -1.942 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.441 -3.874 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.858 -3.581 -1.351 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.229 -5.107 -2.213 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.788 -4.199 -3.314 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.036 -3.721 -2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.104 -3.018 -3.926 1.00 0.00 H new ATOM 200 N ALA A 15 -1.247 -0.399 0.252 1.00 0.00 N ATOM 201 CA ALA A 15 -1.283 0.289 1.535 1.00 0.00 C ATOM 202 C ALA A 15 -2.103 -0.513 2.531 1.00 0.00 C ATOM 203 O ALA A 15 -2.940 -1.334 2.150 1.00 0.00 O ATOM 204 CB ALA A 15 -1.890 1.687 1.376 1.00 0.00 C ATOM 0 H ALA A 15 -1.977 -0.114 -0.401 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.262 0.388 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.909 2.187 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.287 2.269 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.906 1.601 0.992 1.00 0.00 H new ATOM 210 N LEU A 16 -1.848 -0.283 3.810 1.00 0.00 N ATOM 211 CA LEU A 16 -2.555 -0.989 4.875 1.00 0.00 C ATOM 212 C LEU A 16 -3.649 -0.107 5.456 1.00 0.00 C ATOM 213 O LEU A 16 -3.872 -0.092 6.668 1.00 0.00 O ATOM 214 CB LEU A 16 -1.573 -1.371 5.988 1.00 0.00 C ATOM 215 CG LEU A 16 -0.725 -0.137 6.391 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.417 -0.183 7.890 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.597 -0.128 5.604 1.00 0.00 C ATOM 0 H LEU A 16 -1.155 0.389 4.139 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.003 -1.890 4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.119 -1.746 6.854 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.921 -2.176 5.649 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.291 0.766 6.162 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.179 0.687 8.166 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.350 -0.177 8.454 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.140 -1.092 8.119 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.187 0.742 5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.158 -1.036 5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.384 -0.083 4.536 1.00 0.00 H new