USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 127:sc= 1.28 USER MOD Single : A 4 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.35) USER MOD Single : A 12 GLN : amide:sc=-0.00617 X(o=-0.0062,f=-0.47) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.607 21.199 26.039 1.00 0.00 N ATOM 2 CA GLY A 1 20.685 20.953 25.103 1.00 0.00 C ATOM 3 C GLY A 1 21.477 22.162 24.622 1.00 0.00 C ATOM 4 O GLY A 1 21.057 23.304 24.790 1.00 0.00 O ATOM 0 H2 GLY A 1 19.150 20.298 26.286 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.382 20.255 25.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.267 20.453 24.229 1.00 0.00 H new ATOM 8 N LEU A 2 22.618 21.879 23.988 1.00 0.00 N ATOM 9 CA LEU A 2 23.488 22.888 23.418 1.00 0.00 C ATOM 10 C LEU A 2 23.888 22.816 21.951 1.00 0.00 C ATOM 11 O LEU A 2 24.036 23.877 21.348 1.00 0.00 O ATOM 12 CB LEU A 2 24.740 22.916 24.291 1.00 0.00 C ATOM 13 CG LEU A 2 24.541 23.318 25.749 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.731 23.221 26.700 1.00 0.00 C ATOM 15 CD2 LEU A 2 23.998 24.741 25.852 1.00 0.00 C ATOM 0 H LEU A 2 22.960 20.927 23.859 1.00 0.00 H new ATOM 0 HA LEU A 2 22.884 23.795 23.416 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.194 21.925 24.269 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.455 23.605 23.841 1.00 0.00 H new ATOM 0 HG LEU A 2 23.840 22.553 26.084 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.427 23.541 27.697 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.081 22.189 26.741 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.536 23.863 26.342 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.865 25.004 26.901 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.702 25.433 25.391 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.039 24.803 25.338 1.00 0.00 H new ATOM 27 N SER A 3 23.967 21.598 21.410 1.00 0.00 N ATOM 28 CA SER A 3 24.395 21.342 20.050 1.00 0.00 C ATOM 29 C SER A 3 23.601 20.187 19.456 1.00 0.00 C ATOM 30 O SER A 3 22.559 19.823 19.995 1.00 0.00 O ATOM 31 CB SER A 3 25.901 21.100 20.063 1.00 0.00 C ATOM 32 OG SER A 3 26.535 22.306 20.426 1.00 0.00 O ATOM 0 H SER A 3 23.728 20.750 21.924 1.00 0.00 H new ATOM 0 HA SER A 3 24.198 22.199 19.406 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.153 20.309 20.770 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.242 20.771 19.081 1.00 0.00 H new ATOM 0 HG SER A 3 27.134 22.145 21.185 1.00 0.00 H new ATOM 38 N GLN A 4 23.963 19.875 18.209 1.00 0.00 N ATOM 39 CA GLN A 4 23.282 18.899 17.382 1.00 0.00 C ATOM 40 C GLN A 4 23.318 17.488 17.952 1.00 0.00 C ATOM 41 O GLN A 4 24.392 17.068 18.374 1.00 0.00 O ATOM 42 CB GLN A 4 23.628 19.081 15.907 1.00 0.00 C ATOM 43 CG GLN A 4 23.084 20.369 15.297 1.00 0.00 C ATOM 44 CD GLN A 4 21.568 20.506 15.271 1.00 0.00 C ATOM 45 OE1 GLN A 4 20.814 19.537 15.219 1.00 0.00 O ATOM 46 NE2 GLN A 4 21.019 21.714 15.415 1.00 0.00 N ATOM 0 H GLN A 4 24.759 20.310 17.743 1.00 0.00 H new ATOM 0 HA GLN A 4 22.211 19.099 17.414 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.712 19.067 15.794 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.238 18.232 15.345 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.496 21.212 15.851 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.454 20.448 14.275 1.00 0.00 H new ATOM 0 HE21 GLN A 4 21.613 22.542 15.462 1.00 0.00 H new ATOM 0 HE22 GLN A 4 20.005 21.809 15.478 1.00 0.00 H new ATOM 55 N GLY A 5 22.212 16.738 17.937 1.00 0.00 N ATOM 56 CA GLY A 5 22.108 15.416 18.521 1.00 0.00 C ATOM 57 C GLY A 5 20.786 14.709 18.256 1.00 0.00 C ATOM 58 O GLY A 5 20.020 15.052 17.359 1.00 0.00 O ATOM 0 H GLY A 5 21.344 17.052 17.503 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.919 14.798 18.136 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.252 15.497 19.598 1.00 0.00 H new ATOM 62 N VAL A 6 20.613 13.660 19.065 1.00 0.00 N ATOM 63 CA VAL A 6 19.558 12.671 18.970 1.00 0.00 C ATOM 64 C VAL A 6 18.318 13.122 19.729 1.00 0.00 C ATOM 65 O VAL A 6 17.170 12.933 19.331 1.00 0.00 O ATOM 66 CB VAL A 6 20.014 11.270 19.373 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.011 10.176 19.016 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.331 11.012 18.645 1.00 0.00 C ATOM 0 H VAL A 6 21.245 13.476 19.844 1.00 0.00 H new ATOM 0 HA VAL A 6 19.288 12.593 17.917 1.00 0.00 H new ATOM 0 HB VAL A 6 20.117 11.235 20.458 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.401 9.208 19.331 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.066 10.369 19.523 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.849 10.168 17.938 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.700 10.019 18.901 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.170 11.073 17.569 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.065 11.760 18.945 1.00 0.00 H new ATOM 78 N GLU A 7 18.583 13.756 20.873 1.00 0.00 N ATOM 79 CA GLU A 7 17.736 14.066 22.007 1.00 0.00 C ATOM 80 C GLU A 7 17.492 15.545 22.273 1.00 0.00 C ATOM 81 O GLU A 7 18.221 16.206 23.008 1.00 0.00 O ATOM 82 CB GLU A 7 18.413 13.411 23.208 1.00 0.00 C ATOM 83 CG GLU A 7 17.486 13.422 24.421 1.00 0.00 C ATOM 84 CD GLU A 7 16.394 12.365 24.344 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.747 11.186 24.565 1.00 0.00 O ATOM 86 OE2 GLU A 7 15.201 12.625 24.076 1.00 0.00 O1- ATOM 0 H GLU A 7 19.526 14.107 21.038 1.00 0.00 H new ATOM 0 HA GLU A 7 16.735 13.687 21.801 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.687 12.385 22.963 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.336 13.940 23.445 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.076 13.262 25.324 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.026 14.406 24.511 1.00 0.00 H new ATOM 93 N PRO A 8 16.488 16.172 21.656 1.00 0.00 N ATOM 94 CA PRO A 8 16.197 17.579 21.845 1.00 0.00 C ATOM 95 C PRO A 8 15.786 17.821 23.290 1.00 0.00 C ATOM 96 O PRO A 8 15.103 17.052 23.963 1.00 0.00 O ATOM 97 CB PRO A 8 15.195 17.952 20.758 1.00 0.00 C ATOM 98 CG PRO A 8 14.536 16.633 20.363 1.00 0.00 C ATOM 99 CD PRO A 8 15.484 15.532 20.829 1.00 0.00 C ATOM 0 HA PRO A 8 17.050 18.245 21.720 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.459 18.666 21.127 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.691 18.417 19.906 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.558 16.530 20.832 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.379 16.583 19.285 1.00 0.00 H new ATOM 0 HD2 PRO A 8 14.946 14.770 21.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 15.945 15.032 19.977 1.00 0.00 H new ATOM 107 N ASP A 9 16.290 18.964 23.762 1.00 0.00 N ATOM 108 CA ASP A 9 16.508 19.357 25.140 1.00 0.00 C ATOM 109 C ASP A 9 15.750 20.634 25.473 1.00 0.00 C ATOM 110 O ASP A 9 14.578 20.552 25.836 1.00 0.00 O ATOM 111 CB ASP A 9 18.025 19.515 25.206 1.00 0.00 C ATOM 112 CG ASP A 9 18.588 20.384 26.321 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.900 20.536 27.353 1.00 0.00 O ATOM 0 H ASP A 9 16.581 19.702 23.121 1.00 0.00 H new ATOM 0 HA ASP A 9 16.140 18.641 25.875 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.464 18.522 25.298 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.363 19.926 24.255 1.00 0.00 H new ATOM 118 N ILE A 10 16.329 21.817 25.253 1.00 0.00 N ATOM 119 CA ILE A 10 15.616 23.079 25.245 1.00 0.00 C ATOM 120 C ILE A 10 15.952 23.887 24.000 1.00 0.00 C ATOM 121 O ILE A 10 17.001 23.735 23.377 1.00 0.00 O ATOM 122 CB ILE A 10 15.978 23.814 26.533 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.462 24.066 26.780 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.329 23.238 27.789 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.877 25.294 27.584 1.00 0.00 C ATOM 0 H ILE A 10 17.328 21.917 25.073 1.00 0.00 H new ATOM 0 HA ILE A 10 14.539 22.918 25.210 1.00 0.00 H new ATOM 0 HB ILE A 10 15.540 24.792 26.334 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.866 23.189 27.286 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.952 24.127 25.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.639 23.819 28.658 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.244 23.282 27.691 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.640 22.201 27.916 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.963 25.324 27.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.526 26.195 27.080 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.438 25.242 28.580 1.00 0.00 H new ATOM 137 N GLY A 11 15.082 24.849 23.688 1.00 0.00 N ATOM 138 CA GLY A 11 15.161 25.708 22.525 1.00 0.00 C ATOM 139 C GLY A 11 14.958 24.972 21.208 1.00 0.00 C ATOM 140 O GLY A 11 13.838 24.677 20.795 1.00 0.00 O ATOM 0 H GLY A 11 14.270 25.053 24.271 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.410 26.493 22.612 1.00 0.00 H new ATOM 0 HA3 GLY A 11 16.135 26.198 22.511 1.00 0.00 H new ATOM 144 N GLN A 12 16.091 24.699 20.559 1.00 0.00 N ATOM 145 CA GLN A 12 16.118 23.996 19.292 1.00 0.00 C ATOM 146 C GLN A 12 17.188 22.925 19.131 1.00 0.00 C ATOM 147 O GLN A 12 17.354 22.344 18.061 1.00 0.00 O ATOM 148 CB GLN A 12 16.163 24.992 18.138 1.00 0.00 C ATOM 149 CG GLN A 12 17.385 25.901 18.031 1.00 0.00 C ATOM 150 CD GLN A 12 17.237 26.922 16.912 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.160 27.474 16.696 1.00 0.00 O ATOM 152 NE2 GLN A 12 18.249 27.184 16.082 1.00 0.00 N ATOM 0 H GLN A 12 17.014 24.963 20.905 1.00 0.00 H new ATOM 0 HA GLN A 12 15.187 23.429 19.277 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.080 24.431 17.207 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.279 25.626 18.208 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.536 26.420 18.978 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.274 25.295 17.854 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.157 26.744 16.230 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.114 27.824 15.299 1.00 0.00 H new ATOM 161 N THR A 13 17.985 22.719 20.182 1.00 0.00 N ATOM 162 CA THR A 13 19.149 21.856 20.179 1.00 0.00 C ATOM 163 C THR A 13 18.984 20.743 21.204 1.00 0.00 C ATOM 164 O THR A 13 17.931 20.577 21.817 1.00 0.00 O ATOM 165 CB THR A 13 20.356 22.766 20.395 1.00 0.00 C ATOM 166 OG1 THR A 13 20.105 23.563 21.531 1.00 0.00 O ATOM 167 CG2 THR A 13 20.537 23.783 19.272 1.00 0.00 C ATOM 0 H THR A 13 17.825 23.167 21.084 1.00 0.00 H new ATOM 0 HA THR A 13 19.289 21.325 19.237 1.00 0.00 H new ATOM 0 HB THR A 13 21.227 22.115 20.469 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.869 24.155 21.690 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.410 24.402 19.479 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.680 23.260 18.327 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.651 24.415 19.207 1.00 0.00 H new ATOM 175 N TYR A 14 19.988 19.864 21.246 1.00 0.00 N ATOM 176 CA TYR A 14 19.888 18.507 21.744 1.00 0.00 C ATOM 177 C TYR A 14 20.886 18.177 22.846 1.00 0.00 C ATOM 178 O TYR A 14 20.580 18.374 24.021 1.00 0.00 O ATOM 179 CB TYR A 14 19.954 17.483 20.614 1.00 0.00 C ATOM 180 CG TYR A 14 19.054 17.793 19.442 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.355 18.826 18.548 1.00 0.00 C ATOM 182 CD2 TYR A 14 17.992 16.953 19.087 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.425 19.220 17.578 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.095 17.286 18.063 1.00 0.00 C ATOM 185 CZ TYR A 14 17.242 18.490 17.346 1.00 0.00 C ATOM 186 OH TYR A 14 16.337 18.849 16.391 1.00 0.00 O ATOM 0 H TYR A 14 20.926 20.096 20.919 1.00 0.00 H new ATOM 0 HA TYR A 14 18.903 18.444 22.207 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.983 17.416 20.260 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.689 16.503 21.011 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.312 19.323 18.606 1.00 0.00 H new ATOM 0 HD2 TYR A 14 17.860 16.022 19.617 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.619 20.106 16.992 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.284 16.614 17.821 1.00 0.00 H new ATOM 0 HH TYR A 14 15.591 18.213 16.392 1.00 0.00 H new ATOM 196 N PHE A 15 22.124 17.808 22.510 1.00 0.00 N ATOM 197 CA PHE A 15 23.228 17.614 23.428 1.00 0.00 C ATOM 198 C PHE A 15 24.456 18.416 23.018 1.00 0.00 C ATOM 199 O PHE A 15 24.572 18.835 21.869 1.00 0.00 O ATOM 200 CB PHE A 15 23.392 16.109 23.610 1.00 0.00 C ATOM 201 CG PHE A 15 22.510 15.663 24.753 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.123 15.589 24.583 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.085 15.374 25.997 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.302 15.227 25.659 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.252 15.031 27.068 1.00 0.00 C ATOM 206 CZ PHE A 15 20.858 15.017 26.926 1.00 0.00 C ATOM 0 H PHE A 15 22.388 17.630 21.541 1.00 0.00 H new ATOM 0 HA PHE A 15 23.036 18.027 24.418 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.118 15.585 22.694 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.434 15.864 23.818 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.685 15.811 23.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.156 15.415 26.128 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.239 15.110 25.510 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.691 14.773 28.020 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.222 14.847 27.782 1.00 0.00 H new ATOM 216 N GLU A 16 25.453 18.588 23.888 1.00 0.00 N ATOM 217 CA GLU A 16 26.697 19.267 23.591 1.00 0.00 C ATOM 218 C GLU A 16 27.674 18.275 22.977 1.00 0.00 C ATOM 219 O GLU A 16 28.780 18.004 23.439 1.00 0.00 O ATOM 220 CB GLU A 16 27.249 19.916 24.858 1.00 0.00 C ATOM 221 CG GLU A 16 28.458 20.842 24.757 1.00 0.00 C ATOM 222 CD GLU A 16 28.309 22.039 23.828 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.787 21.931 22.698 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.682 23.167 24.217 1.00 0.00 O1- ATOM 0 H GLU A 16 25.406 18.244 24.847 1.00 0.00 H new ATOM 0 HA GLU A 16 26.531 20.065 22.867 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.439 20.484 25.315 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.507 19.115 25.551 1.00 0.00 H new ATOM 0 HG2 GLU A 16 28.693 21.210 25.756 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.314 20.254 24.425 1.00 0.00 H new ATOM 231 N GLU A 17 27.240 17.541 21.950 1.00 0.00 N ATOM 232 CA GLU A 17 27.861 16.367 21.368 1.00 0.00 C ATOM 233 C GLU A 17 29.245 16.674 20.815 1.00 0.00 C ATOM 234 O GLU A 17 29.493 17.757 20.287 1.00 0.00 O ATOM 235 CB GLU A 17 26.980 15.931 20.201 1.00 0.00 C ATOM 236 CG GLU A 17 26.163 14.708 20.610 1.00 0.00 C ATOM 237 CD GLU A 17 27.071 13.486 20.585 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.566 13.107 19.502 1.00 0.00 O ATOM 239 OE2 GLU A 17 27.255 12.905 21.677 1.00 0.00 O1- ATOM 0 H GLU A 17 26.372 17.779 21.470 1.00 0.00 H new ATOM 0 HA GLU A 17 27.963 15.600 22.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.316 16.744 19.909 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.597 15.696 19.334 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.745 14.848 21.607 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.323 14.569 19.929 1.00 0.00 H new