USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -82:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.866 6.596 -6.219 1.00 21.34 N ATOM 139 CA GLY A 18 -1.680 5.630 -6.933 1.00 11.12 C ATOM 140 C GLY A 18 -2.198 6.171 -8.251 1.00 43.14 C ATOM 141 O GLY A 18 -2.047 7.356 -8.546 1.00 63.15 O ATOM 0 HA2 GLY A 18 -1.093 4.731 -7.118 1.00 11.12 H new ATOM 0 HA3 GLY A 18 -2.523 5.337 -6.307 1.00 11.12 H new ATOM 145 N SER A 19 -2.810 5.300 -9.047 1.00 20.22 N ATOM 146 CA SER A 19 -3.346 5.695 -10.344 1.00 43.34 C ATOM 147 C SER A 19 -4.494 4.778 -10.759 1.00 4.04 C ATOM 148 O SER A 19 -5.438 5.208 -11.421 1.00 60.02 O ATOM 149 CB SER A 19 -2.246 5.667 -11.406 1.00 11.14 C ATOM 150 OG SER A 19 -2.368 4.526 -12.237 1.00 63.43 O ATOM 0 H SER A 19 -2.947 4.316 -8.816 1.00 20.22 H new ATOM 0 HA SER A 19 -3.729 6.712 -10.256 1.00 43.34 H new ATOM 0 HB2 SER A 19 -2.300 6.570 -12.013 1.00 11.14 H new ATOM 0 HB3 SER A 19 -1.269 5.666 -10.922 1.00 11.14 H new ATOM 0 HG SER A 19 -1.654 4.533 -12.908 1.00 63.43 H new ATOM 156 N GLY A 20 -4.403 3.511 -10.366 1.00 4.44 N ATOM 157 CA GLY A 20 -5.437 2.553 -10.706 1.00 62.42 C ATOM 158 C GLY A 20 -5.568 1.450 -9.674 1.00 25.33 C ATOM 159 O GLY A 20 -6.336 1.572 -8.720 1.00 54.13 O ATOM 0 H GLY A 20 -3.631 3.132 -9.818 1.00 4.44 H new ATOM 0 HA2 GLY A 20 -6.391 3.072 -10.802 1.00 62.42 H new ATOM 0 HA3 GLY A 20 -5.214 2.112 -11.678 1.00 62.42 H new ATOM 163 N TRP A 21 -4.818 0.371 -9.866 1.00 70.31 N ATOM 164 CA TRP A 21 -4.855 -0.759 -8.946 1.00 13.12 C ATOM 165 C TRP A 21 -4.570 -0.307 -7.517 1.00 5.24 C ATOM 166 O TRP A 21 -5.005 -0.941 -6.556 1.00 32.15 O ATOM 167 CB TRP A 21 -3.840 -1.823 -9.369 1.00 43.21 C ATOM 168 CG TRP A 21 -2.651 -1.257 -10.086 1.00 13.51 C ATOM 169 CD1 TRP A 21 -1.933 -0.148 -9.734 1.00 72.24 C ATOM 170 CD2 TRP A 21 -2.042 -1.770 -11.275 1.00 54.02 C ATOM 171 NE1 TRP A 21 -0.916 0.057 -10.634 1.00 71.11 N ATOM 172 CE2 TRP A 21 -0.960 -0.924 -11.588 1.00 72.52 C ATOM 173 CE3 TRP A 21 -2.305 -2.864 -12.105 1.00 53.13 C ATOM 174 CZ2 TRP A 21 -0.146 -1.139 -12.697 1.00 11.02 C ATOM 175 CZ3 TRP A 21 -1.495 -3.074 -13.204 1.00 74.42 C ATOM 176 CH2 TRP A 21 -0.425 -2.217 -13.492 1.00 41.22 C ATOM 0 H TRP A 21 -4.177 0.255 -10.651 1.00 70.31 H new ATOM 0 HA TRP A 21 -5.856 -1.189 -8.979 1.00 13.12 H new ATOM 0 HB2 TRP A 21 -3.500 -2.362 -8.485 1.00 43.21 H new ATOM 0 HB3 TRP A 21 -4.333 -2.549 -10.015 1.00 43.21 H new ATOM 0 HD1 TRP A 21 -2.136 0.475 -8.875 1.00 72.24 H new ATOM 0 HE1 TRP A 21 -0.237 0.818 -10.598 1.00 71.11 H new ATOM 0 HE3 TRP A 21 -3.126 -3.532 -11.891 1.00 53.13 H new ATOM 0 HZ2 TRP A 21 0.677 -0.477 -12.922 1.00 11.02 H new ATOM 0 HZ3 TRP A 21 -1.690 -3.915 -13.853 1.00 74.42 H new ATOM 0 HH2 TRP A 21 0.191 -2.411 -14.358 1.00 41.22 H new ATOM 187 N LEU A 22 -3.836 0.793 -7.384 1.00 64.23 N ATOM 188 CA LEU A 22 -3.493 1.331 -6.073 1.00 31.15 C ATOM 189 C LEU A 22 -4.730 1.877 -5.367 1.00 23.30 C ATOM 190 O LEU A 22 -4.638 2.444 -4.278 1.00 52.32 O ATOM 191 CB LEU A 22 -2.442 2.433 -6.211 1.00 1.10 C ATOM 192 CG LEU A 22 -1.044 1.979 -6.634 1.00 51.51 C ATOM 193 CD1 LEU A 22 -0.888 0.479 -6.437 1.00 34.23 C ATOM 194 CD2 LEU A 22 -0.775 2.359 -8.082 1.00 3.11 C ATOM 0 H LEU A 22 -3.467 1.330 -8.169 1.00 64.23 H new ATOM 0 HA LEU A 22 -3.083 0.520 -5.471 1.00 31.15 H new ATOM 0 HB2 LEU A 22 -2.801 3.161 -6.938 1.00 1.10 H new ATOM 0 HB3 LEU A 22 -2.360 2.951 -5.255 1.00 1.10 H new ATOM 0 HG LEU A 22 -0.312 2.486 -6.005 1.00 51.51 H new ATOM 0 HD11 LEU A 22 0.113 0.174 -6.743 1.00 34.23 H new ATOM 0 HD12 LEU A 22 -1.037 0.233 -5.386 1.00 34.23 H new ATOM 0 HD13 LEU A 22 -1.628 -0.046 -7.041 1.00 34.23 H new ATOM 0 HD21 LEU A 22 0.224 2.028 -8.365 1.00 3.11 H new ATOM 0 HD22 LEU A 22 -1.512 1.881 -8.727 1.00 3.11 H new ATOM 0 HD23 LEU A 22 -0.844 3.441 -8.193 1.00 3.11 H new ATOM 206 N THR A 23 -5.889 1.701 -5.995 1.00 72.41 N ATOM 207 CA THR A 23 -7.145 2.175 -5.429 1.00 15.34 C ATOM 208 C THR A 23 -7.640 1.241 -4.331 1.00 35.41 C ATOM 209 O THR A 23 -8.803 1.298 -3.930 1.00 22.42 O ATOM 210 CB THR A 23 -8.236 2.304 -6.508 1.00 32.10 C ATOM 211 OG1 THR A 23 -8.358 1.073 -7.230 1.00 42.11 O ATOM 212 CG2 THR A 23 -7.912 3.435 -7.473 1.00 21.45 C ATOM 0 H THR A 23 -5.983 1.233 -6.896 1.00 72.41 H new ATOM 0 HA THR A 23 -6.948 3.159 -5.004 1.00 15.34 H new ATOM 0 HB THR A 23 -9.181 2.530 -6.014 1.00 32.10 H new ATOM 0 HG1 THR A 23 -7.671 1.034 -7.928 1.00 42.11 H new ATOM 0 HG21 THR A 23 -8.697 3.507 -8.226 1.00 21.45 H new ATOM 0 HG22 THR A 23 -7.849 4.375 -6.924 1.00 21.45 H new ATOM 0 HG23 THR A 23 -6.958 3.235 -7.961 1.00 21.45 H new ATOM 220 N GLY A 24 -6.750 0.379 -3.846 1.00 51.32 N ATOM 221 CA GLY A 24 -7.116 -0.555 -2.798 1.00 63.30 C ATOM 222 C GLY A 24 -6.962 -2.000 -3.231 1.00 52.13 C ATOM 223 O GLY A 24 -7.903 -2.787 -3.131 1.00 74.51 O ATOM 0 H GLY A 24 -5.782 0.312 -4.161 1.00 51.32 H new ATOM 0 HA2 GLY A 24 -6.495 -0.374 -1.921 1.00 63.30 H new ATOM 0 HA3 GLY A 24 -8.149 -0.376 -2.500 1.00 63.30 H new ATOM 227 N TRP A 25 -5.776 -2.349 -3.713 1.00 0.33 N ATOM 228 CA TRP A 25 -5.503 -3.708 -4.164 1.00 71.52 C ATOM 229 C TRP A 25 -4.266 -4.273 -3.474 1.00 32.43 C ATOM 230 O TRP A 25 -3.471 -4.986 -4.088 1.00 22.02 O ATOM 231 CB TRP A 25 -5.313 -3.736 -5.681 1.00 4.12 C ATOM 232 CG TRP A 25 -3.893 -3.511 -6.106 1.00 23.30 C ATOM 233 CD1 TRP A 25 -3.095 -2.455 -5.770 1.00 32.45 C ATOM 234 CD2 TRP A 25 -3.105 -4.360 -6.948 1.00 43.25 C ATOM 235 NE1 TRP A 25 -1.858 -2.597 -6.351 1.00 5.01 N ATOM 236 CE2 TRP A 25 -1.838 -3.759 -7.079 1.00 45.52 C ATOM 237 CE3 TRP A 25 -3.345 -5.571 -7.602 1.00 64.15 C ATOM 238 CZ2 TRP A 25 -0.819 -4.327 -7.838 1.00 52.14 C ATOM 239 CZ3 TRP A 25 -2.333 -6.134 -8.355 1.00 35.44 C ATOM 240 CH2 TRP A 25 -1.083 -5.512 -8.467 1.00 22.34 C ATOM 0 H TRP A 25 -4.987 -1.709 -3.802 1.00 0.33 H new ATOM 0 HA TRP A 25 -6.359 -4.330 -3.901 1.00 71.52 H new ATOM 0 HB2 TRP A 25 -5.651 -4.698 -6.065 1.00 4.12 H new ATOM 0 HB3 TRP A 25 -5.946 -2.972 -6.133 1.00 4.12 H new ATOM 0 HD1 TRP A 25 -3.392 -1.630 -5.140 1.00 32.45 H new ATOM 0 HE1 TRP A 25 -1.080 -1.944 -6.256 1.00 5.01 H new ATOM 0 HE3 TRP A 25 -4.305 -6.059 -7.520 1.00 64.15 H new ATOM 0 HZ2 TRP A 25 0.145 -3.849 -7.927 1.00 52.14 H new ATOM 0 HZ3 TRP A 25 -2.508 -7.069 -8.866 1.00 35.44 H new ATOM 0 HH2 TRP A 25 -0.312 -5.978 -9.062 1.00 22.34 H new ATOM 251 N LEU A 26 -4.109 -3.952 -2.195 1.00 54.21 N ATOM 252 CA LEU A 26 -2.968 -4.428 -1.420 1.00 13.11 C ATOM 253 C LEU A 26 -3.258 -4.359 0.076 1.00 34.10 C ATOM 254 O LEU A 26 -4.113 -3.600 0.533 1.00 31.14 O ATOM 255 CB LEU A 26 -1.724 -3.601 -1.748 1.00 33.32 C ATOM 256 CG LEU A 26 -1.854 -2.089 -1.562 1.00 72.55 C ATOM 257 CD1 LEU A 26 -0.528 -1.489 -1.121 1.00 64.40 C ATOM 258 CD2 LEU A 26 -2.337 -1.434 -2.848 1.00 45.45 C ATOM 0 H LEU A 26 -4.758 -3.364 -1.672 1.00 54.21 H new ATOM 0 HA LEU A 26 -2.787 -5.469 -1.688 1.00 13.11 H new ATOM 0 HB2 LEU A 26 -0.903 -3.954 -1.124 1.00 33.32 H new ATOM 0 HB3 LEU A 26 -1.445 -3.797 -2.783 1.00 33.32 H new ATOM 0 HG LEU A 26 -2.591 -1.900 -0.782 1.00 72.55 H new ATOM 0 HD11 LEU A 26 -0.640 -0.412 -0.994 1.00 64.40 H new ATOM 0 HD12 LEU A 26 -0.223 -1.936 -0.175 1.00 64.40 H new ATOM 0 HD13 LEU A 26 0.231 -1.688 -1.878 1.00 64.40 H new ATOM 0 HD21 LEU A 26 -2.424 -0.358 -2.698 1.00 45.45 H new ATOM 0 HD22 LEU A 26 -1.623 -1.632 -3.648 1.00 45.45 H new ATOM 0 HD23 LEU A 26 -3.310 -1.842 -3.121 1.00 45.45 H new ATOM 270 N PRO A 27 -2.531 -5.171 0.858 1.00 4.41 N ATOM 271 CA PRO A 27 -2.690 -5.218 2.315 1.00 25.31 C ATOM 272 C PRO A 27 -2.187 -3.949 2.994 1.00 75.02 C ATOM 273 O PRO A 27 -1.957 -2.932 2.341 1.00 41.22 O ATOM 274 CB PRO A 27 -1.835 -6.420 2.725 1.00 3.41 C ATOM 275 CG PRO A 27 -0.816 -6.546 1.646 1.00 12.32 C ATOM 276 CD PRO A 27 -1.496 -6.102 0.381 1.00 23.34 C ATOM 0 HA PRO A 27 -3.736 -5.301 2.609 1.00 25.31 H new ATOM 0 HB2 PRO A 27 -1.366 -6.259 3.696 1.00 3.41 H new ATOM 0 HB3 PRO A 27 -2.438 -7.324 2.808 1.00 3.41 H new ATOM 0 HG2 PRO A 27 0.056 -5.927 1.858 1.00 12.32 H new ATOM 0 HG3 PRO A 27 -0.464 -7.574 1.560 1.00 12.32 H new ATOM 0 HD2 PRO A 27 -0.799 -5.613 -0.300 1.00 23.34 H new ATOM 0 HD3 PRO A 27 -1.931 -6.944 -0.158 1.00 23.34 H new