USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 13 TYR OH : rot 180:sc= 0.497 USER MOD Set 1.2: A 17 GLN : amide:sc= 1.73 K(o=0.31,f=-18!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -105:sc= -1.91! (180deg=-6.89!) USER MOD Single : A 11 SER OG : rot -75:sc= 0.539 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.935 2.342 5.861 1.00 0.00 N ATOM 112 CA ASP A 9 -10.277 2.034 7.172 1.00 0.00 C ATOM 113 C ASP A 9 -9.153 0.970 6.949 1.00 0.00 C ATOM 114 O ASP A 9 -7.968 1.269 6.948 1.00 0.00 O ATOM 115 CB ASP A 9 -11.517 1.626 8.046 1.00 0.00 C ATOM 116 CG ASP A 9 -11.195 0.622 9.120 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.262 -0.530 8.740 1.00 0.00 O ATOM 118 OD2 ASP A 9 -10.911 1.067 10.208 1.00 0.00 O ATOM 0 HA ASP A 9 -9.725 2.830 7.671 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.934 2.520 8.510 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.289 1.215 7.396 1.00 0.00 H new ATOM 123 N VAL A 10 -9.586 -0.244 6.760 1.00 0.00 N ATOM 124 CA VAL A 10 -8.685 -1.422 6.511 1.00 0.00 C ATOM 125 C VAL A 10 -7.365 -1.005 5.827 1.00 0.00 C ATOM 126 O VAL A 10 -6.288 -1.279 6.314 1.00 0.00 O ATOM 127 CB VAL A 10 -9.497 -2.452 5.653 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.641 -2.055 4.166 1.00 0.00 C ATOM 129 CG2 VAL A 10 -8.782 -3.812 5.708 1.00 0.00 C ATOM 0 H VAL A 10 -10.577 -0.486 6.767 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.385 -1.876 7.455 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.499 -2.485 6.080 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.215 -2.818 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.157 -1.098 4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.652 -1.969 3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.337 -4.539 5.115 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.774 -3.710 5.307 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.728 -4.153 6.742 1.00 0.00 H new ATOM 139 N SER A 11 -7.485 -0.334 4.713 1.00 0.00 N ATOM 140 CA SER A 11 -6.288 0.145 3.932 1.00 0.00 C ATOM 141 C SER A 11 -5.555 1.256 4.665 1.00 0.00 C ATOM 142 O SER A 11 -4.347 1.219 4.786 1.00 0.00 O ATOM 143 CB SER A 11 -6.753 0.643 2.570 1.00 0.00 C ATOM 144 OG SER A 11 -7.187 -0.583 2.004 1.00 0.00 O ATOM 0 H SER A 11 -8.382 -0.088 4.295 1.00 0.00 H new ATOM 0 HA SER A 11 -5.594 -0.687 3.813 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.556 1.377 2.645 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.950 1.107 1.998 1.00 0.00 H new ATOM 0 HG SER A 11 -6.408 -1.118 1.746 1.00 0.00 H new ATOM 150 N SER A 12 -6.284 2.240 5.142 1.00 0.00 N ATOM 151 CA SER A 12 -5.677 3.403 5.912 1.00 0.00 C ATOM 152 C SER A 12 -4.549 2.871 6.811 1.00 0.00 C ATOM 153 O SER A 12 -3.537 3.501 7.039 1.00 0.00 O ATOM 154 CB SER A 12 -6.753 4.060 6.781 1.00 0.00 C ATOM 155 OG SER A 12 -6.089 5.182 7.361 1.00 0.00 O ATOM 0 H SER A 12 -7.297 2.296 5.033 1.00 0.00 H new ATOM 0 HA SER A 12 -5.279 4.139 5.214 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.613 4.368 6.187 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.122 3.376 7.545 1.00 0.00 H new ATOM 0 HG SER A 12 -6.713 5.668 7.940 1.00 0.00 H new ATOM 161 N TYR A 13 -4.834 1.692 7.286 1.00 0.00 N ATOM 162 CA TYR A 13 -3.926 0.912 8.177 1.00 0.00 C ATOM 163 C TYR A 13 -3.000 -0.058 7.351 1.00 0.00 C ATOM 164 O TYR A 13 -1.792 0.070 7.401 1.00 0.00 O ATOM 165 CB TYR A 13 -4.866 0.169 9.148 1.00 0.00 C ATOM 166 CG TYR A 13 -4.040 -0.747 10.041 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.120 -0.215 10.914 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.200 -2.112 9.976 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.368 -1.045 11.714 1.00 0.00 C ATOM 170 CE2 TYR A 13 -3.441 -2.937 10.784 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.527 -2.400 11.650 1.00 0.00 C ATOM 172 OH TYR A 13 -1.765 -3.208 12.456 1.00 0.00 O ATOM 0 H TYR A 13 -5.710 1.211 7.081 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.229 1.548 8.722 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.421 0.884 9.755 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.600 -0.412 8.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.987 0.855 10.972 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.919 -2.539 9.293 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.647 -0.622 12.397 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.569 -4.008 10.732 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.997 -4.146 12.292 1.00 0.00 H new ATOM 182 N LEU A 14 -3.571 -0.985 6.621 1.00 0.00 N ATOM 183 CA LEU A 14 -2.797 -1.978 5.780 1.00 0.00 C ATOM 184 C LEU A 14 -1.842 -1.221 4.827 1.00 0.00 C ATOM 185 O LEU A 14 -0.643 -1.409 4.906 1.00 0.00 O ATOM 186 CB LEU A 14 -3.846 -2.837 5.019 1.00 0.00 C ATOM 187 CG LEU A 14 -3.273 -4.224 4.668 1.00 0.00 C ATOM 188 CD1 LEU A 14 -4.415 -5.053 4.095 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.235 -4.097 3.552 1.00 0.00 C ATOM 0 H LEU A 14 -4.582 -1.105 6.566 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.170 -2.632 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.740 -2.953 5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.149 -2.323 4.107 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.825 -4.668 5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.048 -6.046 3.833 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.208 -5.143 4.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.808 -4.564 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.837 -5.083 3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.704 -3.669 2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.424 -3.448 3.882 1.00 0.00 H new ATOM 201 N GLU A 15 -2.350 -0.402 3.947 1.00 0.00 N ATOM 202 CA GLU A 15 -1.453 0.375 3.015 1.00 0.00 C ATOM 203 C GLU A 15 -0.468 1.144 3.931 1.00 0.00 C ATOM 204 O GLU A 15 0.722 1.255 3.689 1.00 0.00 O ATOM 205 CB GLU A 15 -2.381 1.288 2.171 1.00 0.00 C ATOM 206 CG GLU A 15 -2.835 0.456 0.913 1.00 0.00 C ATOM 207 CD GLU A 15 -3.308 -0.950 1.258 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.408 -1.029 1.769 1.00 0.00 O ATOM 209 OE2 GLU A 15 -2.534 -1.845 0.993 1.00 0.00 O ATOM 0 H GLU A 15 -3.348 -0.231 3.826 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.868 -0.224 2.317 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.245 1.604 2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.856 2.193 1.865 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.640 0.988 0.406 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.004 0.390 0.211 1.00 0.00 H new ATOM 216 N GLY A 16 -1.043 1.644 5.001 1.00 0.00 N ATOM 217 CA GLY A 16 -0.297 2.431 6.075 1.00 0.00 C ATOM 218 C GLY A 16 0.821 1.579 6.732 1.00 0.00 C ATOM 219 O GLY A 16 1.579 2.002 7.585 1.00 0.00 O ATOM 0 H GLY A 16 -2.039 1.541 5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.139 3.327 5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.000 2.762 6.839 1.00 0.00 H new ATOM 223 N GLN A 17 0.872 0.360 6.299 1.00 0.00 N ATOM 224 CA GLN A 17 1.846 -0.682 6.734 1.00 0.00 C ATOM 225 C GLN A 17 2.714 -0.875 5.473 1.00 0.00 C ATOM 226 O GLN A 17 3.863 -0.475 5.464 1.00 0.00 O ATOM 227 CB GLN A 17 0.987 -1.925 7.162 1.00 0.00 C ATOM 228 CG GLN A 17 1.537 -2.626 8.460 1.00 0.00 C ATOM 229 CD GLN A 17 0.801 -2.266 9.729 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.933 -1.197 10.285 1.00 0.00 O ATOM 231 NE2 GLN A 17 0.010 -3.148 10.221 1.00 0.00 N ATOM 0 H GLN A 17 0.219 0.012 5.597 1.00 0.00 H new ATOM 0 HA GLN A 17 2.493 -0.461 7.583 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.042 -1.609 7.333 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.967 -2.646 6.345 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.489 -3.706 8.322 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.589 -2.366 8.579 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.103 -4.048 9.755 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.506 -2.949 11.078 1.00 0.00 H new ATOM 240 N ALA A 18 2.124 -1.446 4.456 1.00 0.00 N ATOM 241 CA ALA A 18 2.812 -1.707 3.148 1.00 0.00 C ATOM 242 C ALA A 18 3.915 -0.646 2.873 1.00 0.00 C ATOM 243 O ALA A 18 5.049 -0.938 2.551 1.00 0.00 O ATOM 244 CB ALA A 18 1.697 -1.703 2.076 1.00 0.00 C ATOM 0 H ALA A 18 1.153 -1.756 4.477 1.00 0.00 H new ATOM 0 HA ALA A 18 3.335 -2.663 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.135 -1.889 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.971 -2.484 2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.198 -0.734 2.073 1.00 0.00 H new ATOM 250 N ALA A 19 3.517 0.588 3.016 1.00 0.00 N ATOM 251 CA ALA A 19 4.452 1.729 2.798 1.00 0.00 C ATOM 252 C ALA A 19 5.679 1.689 3.766 1.00 0.00 C ATOM 253 O ALA A 19 6.805 1.651 3.308 1.00 0.00 O ATOM 254 CB ALA A 19 3.590 3.002 2.969 1.00 0.00 C ATOM 0 H ALA A 19 2.569 0.858 3.279 1.00 0.00 H new ATOM 0 HA ALA A 19 4.904 1.693 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.212 3.885 2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.786 2.998 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.164 3.021 3.972 1.00 0.00 H new ATOM 260 N LYS A 20 5.456 1.680 5.057 1.00 0.00 N ATOM 261 CA LYS A 20 6.619 1.650 6.026 1.00 0.00 C ATOM 262 C LYS A 20 7.518 0.435 5.742 1.00 0.00 C ATOM 263 O LYS A 20 8.716 0.534 5.555 1.00 0.00 O ATOM 264 CB LYS A 20 6.185 1.503 7.523 1.00 0.00 C ATOM 265 CG LYS A 20 4.782 1.985 7.876 1.00 0.00 C ATOM 266 CD LYS A 20 4.708 1.815 9.438 1.00 0.00 C ATOM 267 CE LYS A 20 3.287 1.706 9.927 1.00 0.00 C ATOM 268 NZ LYS A 20 2.798 0.400 9.428 1.00 0.00 N ATOM 0 H LYS A 20 4.532 1.692 5.488 1.00 0.00 H new ATOM 0 HA LYS A 20 7.127 2.603 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.264 0.452 7.799 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.899 2.049 8.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.629 3.023 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.017 1.393 7.373 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.262 0.924 9.732 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.193 2.665 9.919 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.241 1.753 11.015 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.677 2.525 9.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.153 0.554 8.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.605 -0.177 9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.292 -0.095 10.190 1.00 0.00 H new ATOM 282 N GLU A 21 6.891 -0.699 5.718 1.00 0.00 N ATOM 283 CA GLU A 21 7.642 -1.957 5.459 1.00 0.00 C ATOM 284 C GLU A 21 8.363 -1.934 4.087 1.00 0.00 C ATOM 285 O GLU A 21 9.504 -2.338 3.978 1.00 0.00 O ATOM 286 CB GLU A 21 6.590 -3.073 5.629 1.00 0.00 C ATOM 287 CG GLU A 21 6.140 -3.069 7.171 1.00 0.00 C ATOM 288 CD GLU A 21 4.788 -2.419 7.414 1.00 0.00 C ATOM 289 OE1 GLU A 21 3.880 -3.017 6.878 1.00 0.00 O ATOM 290 OE2 GLU A 21 4.693 -1.403 8.102 1.00 0.00 O ATOM 0 H GLU A 21 5.888 -0.814 5.866 1.00 0.00 H new ATOM 0 HA GLU A 21 8.471 -2.115 6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.734 -2.897 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.008 -4.041 5.352 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.109 -4.097 7.533 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.895 -2.546 7.759 1.00 0.00 H new