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 170:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.226 K(o=0.23,f=-4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.967 0.934 2.062 1.00 0.00 N ATOM 2 CA SER A 1 3.469 -0.385 1.686 1.00 0.00 C ATOM 3 C SER A 1 2.984 -1.440 2.674 1.00 0.00 C ATOM 4 O SER A 1 2.365 -1.116 3.687 1.00 0.00 O ATOM 5 CB SER A 1 4.998 -0.366 1.670 1.00 0.00 C ATOM 6 OG SER A 1 5.481 -0.303 3.004 1.00 0.00 O ATOM 0 H3 SER A 1 3.306 1.642 1.380 1.00 0.00 H new ATOM 0 HA SER A 1 3.094 -0.633 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.379 -1.259 1.175 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.356 0.491 1.100 1.00 0.00 H new ATOM 0 HG SER A 1 6.449 -0.453 3.009 1.00 0.00 H new ATOM 12 N LEU A 2 3.281 -2.699 2.383 1.00 0.00 N ATOM 13 CA LEU A 2 2.887 -3.797 3.264 1.00 0.00 C ATOM 14 C LEU A 2 1.477 -3.603 3.797 1.00 0.00 C ATOM 15 O LEU A 2 1.278 -3.206 4.945 1.00 0.00 O ATOM 16 CB LEU A 2 3.861 -3.872 4.435 1.00 0.00 C ATOM 17 CG LEU A 2 5.275 -4.172 3.903 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.319 -3.607 4.871 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.475 -5.687 3.778 1.00 0.00 C ATOM 0 H LEU A 2 3.791 -2.988 1.548 1.00 0.00 H new ATOM 0 HA LEU A 2 2.909 -4.722 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.859 -2.931 4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.550 -4.650 5.132 1.00 0.00 H new ATOM 0 HG LEU A 2 5.391 -3.708 2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.319 -3.820 4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.187 -2.529 4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.195 -4.069 5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.477 -5.892 3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.353 -6.152 4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.737 -6.096 3.088 1.00 0.00 H new ATOM 31 N GLY A 3 0.505 -3.890 2.954 1.00 0.00 N ATOM 32 CA GLY A 3 -0.890 -3.751 3.343 1.00 0.00 C ATOM 33 C GLY A 3 -1.803 -4.453 2.349 1.00 0.00 C ATOM 34 O GLY A 3 -1.349 -4.970 1.329 1.00 0.00 O ATOM 0 H GLY A 3 0.651 -4.219 2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.038 -4.171 4.338 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.152 -2.695 3.401 1.00 0.00 H new ATOM 38 N SER A 4 -3.096 -4.468 2.658 1.00 0.00 N ATOM 39 CA SER A 4 -4.084 -5.109 1.790 1.00 0.00 C ATOM 40 C SER A 4 -5.024 -4.071 1.183 1.00 0.00 C ATOM 41 O SER A 4 -5.912 -4.414 0.405 1.00 0.00 O ATOM 42 CB SER A 4 -4.906 -6.111 2.597 1.00 0.00 C ATOM 43 OG SER A 4 -4.057 -7.151 3.067 1.00 0.00 O ATOM 0 H SER A 4 -3.486 -4.045 3.501 1.00 0.00 H new ATOM 0 HA SER A 4 -3.553 -5.621 0.987 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.386 -5.610 3.438 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.701 -6.527 1.978 1.00 0.00 H new ATOM 0 HG SER A 4 -4.584 -7.794 3.587 1.00 0.00 H new ATOM 49 N SER A 5 -4.839 -2.806 1.549 1.00 0.00 N ATOM 50 CA SER A 5 -5.702 -1.749 1.033 1.00 0.00 C ATOM 51 C SER A 5 -5.496 -1.568 -0.480 1.00 0.00 C ATOM 52 O SER A 5 -4.354 -1.514 -0.939 1.00 0.00 O ATOM 53 CB SER A 5 -5.403 -0.432 1.755 1.00 0.00 C ATOM 54 OG SER A 5 -6.534 0.420 1.647 1.00 0.00 O ATOM 0 H SER A 5 -4.111 -2.491 2.191 1.00 0.00 H new ATOM 0 HA SER A 5 -6.739 -2.034 1.212 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.172 -0.621 2.803 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.527 0.047 1.317 1.00 0.00 H new ATOM 0 HG SER A 5 -6.352 1.265 2.108 1.00 0.00 H new ATOM 60 N PRO A 6 -6.550 -1.464 -1.269 1.00 0.00 N ATOM 61 CA PRO A 6 -6.413 -1.275 -2.745 1.00 0.00 C ATOM 62 C PRO A 6 -5.407 -0.177 -3.105 1.00 0.00 C ATOM 63 O PRO A 6 -4.764 -0.233 -4.152 1.00 0.00 O ATOM 64 CB PRO A 6 -7.823 -0.880 -3.213 1.00 0.00 C ATOM 65 CG PRO A 6 -8.765 -1.403 -2.175 1.00 0.00 C ATOM 66 CD PRO A 6 -7.973 -1.527 -0.862 1.00 0.00 C ATOM 0 HA PRO A 6 -6.037 -2.179 -3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.912 0.202 -3.311 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.044 -1.308 -4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.613 -0.729 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.168 -2.371 -2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.223 -0.721 -0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.197 -2.464 -0.352 1.00 0.00 H new ATOM 74 N TYR A 7 -5.294 0.828 -2.240 1.00 0.00 N ATOM 75 CA TYR A 7 -4.383 1.945 -2.492 1.00 0.00 C ATOM 76 C TYR A 7 -2.995 1.626 -1.946 1.00 0.00 C ATOM 77 O TYR A 7 -2.840 0.731 -1.119 1.00 0.00 O ATOM 78 CB TYR A 7 -4.920 3.229 -1.824 1.00 0.00 C ATOM 79 CG TYR A 7 -6.431 3.176 -1.755 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.166 2.680 -2.837 1.00 0.00 C ATOM 81 CD2 TYR A 7 -7.096 3.618 -0.602 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.564 2.625 -2.769 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.493 3.565 -0.535 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.227 3.068 -1.618 1.00 0.00 C ATOM 85 OH TYR A 7 -10.604 3.011 -1.553 1.00 0.00 O ATOM 0 H TYR A 7 -5.816 0.894 -1.366 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.315 2.102 -3.568 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.504 3.330 -0.822 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.603 4.105 -2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.655 2.339 -3.725 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.530 4.000 0.235 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.131 2.241 -3.604 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.005 3.908 0.352 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.905 3.355 -0.686 1.00 0.00 H new ATOM 95 N ASN A 8 -1.991 2.366 -2.420 1.00 0.00 N ATOM 96 CA ASN A 8 -0.613 2.170 -1.979 1.00 0.00 C ATOM 97 C ASN A 8 -0.236 3.226 -0.944 1.00 0.00 C ATOM 98 O ASN A 8 -0.973 4.187 -0.723 1.00 0.00 O ATOM 99 CB ASN A 8 0.337 2.263 -3.175 1.00 0.00 C ATOM 100 CG ASN A 8 -0.049 3.440 -4.062 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.726 4.363 -3.613 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.349 3.464 -5.306 1.00 0.00 N ATOM 0 H ASN A 8 -2.109 3.107 -3.111 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.528 1.182 -1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.363 2.382 -2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.301 1.338 -3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.098 4.249 -5.907 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.911 2.697 -5.677 1.00 0.00 H new ATOM 109 N ASP A 9 0.917 3.039 -0.319 1.00 0.00 N ATOM 110 CA ASP A 9 1.401 3.976 0.693 1.00 0.00 C ATOM 111 C ASP A 9 2.245 5.067 0.040 1.00 0.00 C ATOM 112 O ASP A 9 1.740 6.133 -0.313 1.00 0.00 O ATOM 113 CB ASP A 9 2.229 3.216 1.752 1.00 0.00 C ATOM 114 CG ASP A 9 2.758 1.903 1.178 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.971 1.775 -0.028 1.00 0.00 O ATOM 0 H ASP A 9 1.537 2.248 -0.492 1.00 0.00 H new ATOM 0 HA ASP A 9 0.548 4.447 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.062 3.836 2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.612 3.014 2.628 1.00 0.00 H new ATOM 120 N ILE A 10 3.533 4.789 -0.109 1.00 0.00 N ATOM 121 CA ILE A 10 4.454 5.747 -0.715 1.00 0.00 C ATOM 122 C ILE A 10 5.540 5.023 -1.507 1.00 0.00 C ATOM 123 O ILE A 10 6.197 5.621 -2.359 1.00 0.00 O ATOM 124 CB ILE A 10 5.094 6.607 0.376 1.00 0.00 C ATOM 125 CG1 ILE A 10 5.865 5.708 1.342 1.00 0.00 C ATOM 126 CG2 ILE A 10 4.004 7.358 1.143 1.00 0.00 C ATOM 127 CD1 ILE A 10 6.417 6.541 2.498 1.00 0.00 C ATOM 0 H ILE A 10 3.965 3.911 0.180 1.00 0.00 H new ATOM 0 HA ILE A 10 3.894 6.384 -1.399 1.00 0.00 H new ATOM 0 HB ILE A 10 5.775 7.325 -0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.210 4.926 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.681 5.211 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.462 7.970 1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.451 7.998 0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.322 6.642 1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.965 5.894 3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.087 7.307 2.107 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.593 7.017 3.030 1.00 0.00 H new ATOM 139 N LEU A 11 5.728 3.731 -1.227 1.00 0.00 N ATOM 140 CA LEU A 11 6.740 2.945 -1.933 1.00 0.00 C ATOM 141 C LEU A 11 6.138 2.328 -3.192 1.00 0.00 C ATOM 142 O LEU A 11 6.828 1.650 -3.956 1.00 0.00 O ATOM 143 CB LEU A 11 7.282 1.832 -1.027 1.00 0.00 C ATOM 144 CG LEU A 11 7.815 2.434 0.281 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.341 1.312 1.185 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.954 3.424 -0.019 1.00 0.00 C ATOM 0 H LEU A 11 5.199 3.213 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 11 7.560 3.608 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.493 1.111 -0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.078 1.290 -1.539 1.00 0.00 H new ATOM 0 HG LEU A 11 7.005 2.962 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.719 1.740 2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.533 0.616 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.146 0.781 0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.325 3.846 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.764 2.903 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.581 4.226 -0.656 1.00 0.00 H new ATOM 158 N GLY A 12 4.844 2.569 -3.403 1.00 0.00 N ATOM 159 CA GLY A 12 4.142 2.041 -4.570 1.00 0.00 C ATOM 160 C GLY A 12 3.471 0.710 -4.245 1.00 0.00 C ATOM 161 O GLY A 12 2.628 0.228 -5.001 1.00 0.00 O ATOM 0 H GLY A 12 4.261 3.127 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.393 2.759 -4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.845 1.907 -5.393 1.00 0.00 H new ATOM 165 N TYR A 13 3.851 0.125 -3.114 1.00 0.00 N ATOM 166 CA TYR A 13 3.283 -1.150 -2.690 1.00 0.00 C ATOM 167 C TYR A 13 1.935 -0.926 -2.012 1.00 0.00 C ATOM 168 O TYR A 13 1.682 0.146 -1.461 1.00 0.00 O ATOM 169 CB TYR A 13 4.249 -1.848 -1.719 1.00 0.00 C ATOM 170 CG TYR A 13 5.326 -2.564 -2.501 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.464 -1.868 -2.928 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.178 -3.920 -2.811 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.455 -2.530 -3.663 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.169 -4.583 -3.544 1.00 0.00 C ATOM 175 CZ TYR A 13 7.308 -3.889 -3.970 1.00 0.00 C ATOM 176 OH TYR A 13 8.282 -4.541 -4.696 1.00 0.00 O ATOM 0 H TYR A 13 4.547 0.511 -2.476 1.00 0.00 H new ATOM 0 HA TYR A 13 3.134 -1.782 -3.566 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.699 -1.116 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.705 -2.558 -1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.577 -0.821 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.299 -4.456 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.332 -1.993 -3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.055 -5.630 -3.781 1.00 0.00 H new ATOM 0 HH TYR A 13 8.025 -5.478 -4.820 1.00 0.00 H new ATOM 186 N PRO A 14 1.074 -1.909 -2.030 1.00 0.00 N ATOM 187 CA PRO A 14 -0.268 -1.794 -1.393 1.00 0.00 C ATOM 188 C PRO A 14 -0.182 -1.264 0.039 1.00 0.00 C ATOM 189 O PRO A 14 0.576 -1.779 0.859 1.00 0.00 O ATOM 190 CB PRO A 14 -0.798 -3.234 -1.416 1.00 0.00 C ATOM 191 CG PRO A 14 -0.089 -3.896 -2.554 1.00 0.00 C ATOM 192 CD PRO A 14 1.271 -3.229 -2.663 1.00 0.00 C ATOM 0 HA PRO A 14 -0.914 -1.088 -1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.593 -3.744 -0.475 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.878 -3.254 -1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.017 -4.966 -2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.652 -3.782 -3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.041 -3.806 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.585 -3.130 -3.702 1.00 0.00 H new ATOM 200 N ALA A 15 -0.972 -0.233 0.324 1.00 0.00 N ATOM 201 CA ALA A 15 -0.993 0.366 1.650 1.00 0.00 C ATOM 202 C ALA A 15 -1.925 -0.433 2.559 1.00 0.00 C ATOM 203 O ALA A 15 -2.742 -1.222 2.087 1.00 0.00 O ATOM 204 CB ALA A 15 -1.460 1.833 1.557 1.00 0.00 C ATOM 0 H ALA A 15 -1.605 0.203 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 15 0.012 0.348 2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.473 2.275 2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.775 2.393 0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.463 1.869 1.131 1.00 0.00 H new ATOM 210 N LEU A 16 -1.779 -0.240 3.865 1.00 0.00 N ATOM 211 CA LEU A 16 -2.599 -0.958 4.842 1.00 0.00 C ATOM 212 C LEU A 16 -3.691 -0.049 5.397 1.00 0.00 C ATOM 213 O LEU A 16 -3.987 -0.072 6.592 1.00 0.00 O ATOM 214 CB LEU A 16 -1.725 -1.458 5.999 1.00 0.00 C ATOM 215 CG LEU A 16 -0.852 -0.301 6.545 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.646 -0.470 8.053 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.519 -0.305 5.848 1.00 0.00 C ATOM 0 H LEU A 16 -1.103 0.405 4.274 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.061 -1.807 4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.355 -1.856 6.795 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.089 -2.274 5.658 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.360 0.643 6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.031 0.347 8.430 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.613 -0.458 8.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.147 -1.419 8.248 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.127 0.511 6.237 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.021 -1.254 6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.382 -0.175 4.774 1.00 0.00 H new