USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 103:sc= 1.21 USER MOD Single : A 15 THR OG1 : rot 84:sc= 1.24 USER MOD Single : A 18 THR OG1 : rot 101:sc= 1.86 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.070 7.137 -7.714 1.00 63.42 N ATOM 79 CA SER A 7 -0.838 8.433 -8.341 1.00 71.54 C ATOM 80 C SER A 7 0.654 8.678 -8.546 1.00 13.22 C ATOM 81 O SER A 7 1.123 8.918 -9.659 1.00 33.33 O ATOM 82 CB SER A 7 -1.438 9.551 -7.487 1.00 73.21 C ATOM 83 OG SER A 7 -2.621 10.063 -8.075 1.00 53.15 O ATOM 0 HA SER A 7 -1.325 8.430 -9.316 1.00 71.54 H new ATOM 0 HB2 SER A 7 -1.659 9.172 -6.489 1.00 73.21 H new ATOM 0 HB3 SER A 7 -0.710 10.354 -7.369 1.00 73.21 H new ATOM 0 HG SER A 7 -2.986 10.775 -7.509 1.00 53.15 H new ATOM 89 N PRO A 8 1.419 8.618 -7.446 1.00 33.33 N ATOM 90 CA PRO A 8 2.869 8.830 -7.477 1.00 52.22 C ATOM 91 C PRO A 8 3.607 7.691 -8.172 1.00 34.22 C ATOM 92 O PRO A 8 4.820 7.751 -8.365 1.00 61.32 O ATOM 93 CB PRO A 8 3.251 8.890 -5.996 1.00 53.21 C ATOM 94 CG PRO A 8 2.188 8.112 -5.299 1.00 43.51 C ATOM 95 CD PRO A 8 0.927 8.337 -6.086 1.00 71.24 C ATOM 0 HA PRO A 8 3.138 9.726 -8.037 1.00 52.22 H new ATOM 0 HB2 PRO A 8 4.236 8.457 -5.823 1.00 53.21 H new ATOM 0 HB3 PRO A 8 3.288 9.919 -5.638 1.00 53.21 H new ATOM 0 HG2 PRO A 8 2.441 7.052 -5.262 1.00 43.51 H new ATOM 0 HG3 PRO A 8 2.070 8.448 -4.269 1.00 43.51 H new ATOM 0 HD2 PRO A 8 0.279 7.461 -6.066 1.00 71.24 H new ATOM 0 HD3 PRO A 8 0.348 9.170 -5.688 1.00 71.24 H new ATOM 103 N GLY A 9 2.865 6.652 -8.546 1.00 1.33 N ATOM 104 CA GLY A 9 3.467 5.514 -9.215 1.00 74.12 C ATOM 105 C GLY A 9 3.043 5.405 -10.667 1.00 21.45 C ATOM 106 O GLY A 9 3.765 4.843 -11.491 1.00 63.23 O ATOM 0 H GLY A 9 1.859 6.579 -8.397 1.00 1.33 H new ATOM 0 HA2 GLY A 9 4.552 5.597 -9.162 1.00 74.12 H new ATOM 0 HA3 GLY A 9 3.191 4.600 -8.689 1.00 74.12 H new ATOM 110 N LEU A 10 1.869 5.941 -10.980 1.00 70.14 N ATOM 111 CA LEU A 10 1.349 5.900 -12.343 1.00 32.23 C ATOM 112 C LEU A 10 2.022 6.955 -13.215 1.00 13.14 C ATOM 113 O LEU A 10 2.355 6.698 -14.371 1.00 41.44 O ATOM 114 CB LEU A 10 -0.166 6.116 -12.338 1.00 64.31 C ATOM 115 CG LEU A 10 -0.827 6.261 -13.709 1.00 71.31 C ATOM 116 CD1 LEU A 10 -1.887 5.188 -13.906 1.00 51.24 C ATOM 117 CD2 LEU A 10 -1.434 7.648 -13.865 1.00 24.34 C ATOM 0 H LEU A 10 1.259 6.409 -10.310 1.00 70.14 H new ATOM 0 HA LEU A 10 1.569 4.917 -12.760 1.00 32.23 H new ATOM 0 HB2 LEU A 10 -0.631 5.277 -11.819 1.00 64.31 H new ATOM 0 HB3 LEU A 10 -0.383 7.011 -11.755 1.00 64.31 H new ATOM 0 HG LEU A 10 -0.062 6.133 -14.475 1.00 71.31 H new ATOM 0 HD11 LEU A 10 -2.347 5.307 -14.887 1.00 51.24 H new ATOM 0 HD12 LEU A 10 -1.425 4.203 -13.839 1.00 51.24 H new ATOM 0 HD13 LEU A 10 -2.650 5.284 -13.134 1.00 51.24 H new ATOM 0 HD21 LEU A 10 -1.900 7.733 -14.847 1.00 24.34 H new ATOM 0 HD22 LEU A 10 -2.186 7.805 -13.092 1.00 24.34 H new ATOM 0 HD23 LEU A 10 -0.651 8.401 -13.769 1.00 24.34 H new ATOM 129 N SER A 11 2.220 8.142 -12.651 1.00 2.32 N ATOM 130 CA SER A 11 2.852 9.237 -13.377 1.00 42.51 C ATOM 131 C SER A 11 4.367 9.062 -13.413 1.00 44.34 C ATOM 132 O SER A 11 5.053 9.651 -14.250 1.00 1.21 O ATOM 133 CB SER A 11 2.498 10.578 -12.731 1.00 33.03 C ATOM 134 OG SER A 11 2.017 11.498 -13.695 1.00 52.02 O ATOM 0 H SER A 11 1.952 8.370 -11.694 1.00 2.32 H new ATOM 0 HA SER A 11 2.477 9.225 -14.400 1.00 42.51 H new ATOM 0 HB2 SER A 11 1.742 10.426 -11.961 1.00 33.03 H new ATOM 0 HB3 SER A 11 3.378 10.991 -12.237 1.00 33.03 H new ATOM 0 HG SER A 11 1.796 12.346 -13.256 1.00 52.02 H new ATOM 140 N THR A 12 4.885 8.248 -12.499 1.00 73.40 N ATOM 141 CA THR A 12 6.318 7.995 -12.424 1.00 61.42 C ATOM 142 C THR A 12 6.724 6.855 -13.351 1.00 63.32 C ATOM 143 O THR A 12 7.884 6.749 -13.748 1.00 62.43 O ATOM 144 CB THR A 12 6.754 7.652 -10.987 1.00 12.51 C ATOM 145 OG1 THR A 12 6.462 8.748 -10.112 1.00 54.15 O ATOM 146 CG2 THR A 12 8.241 7.337 -10.933 1.00 70.30 C ATOM 0 H THR A 12 4.332 7.752 -11.800 1.00 73.40 H new ATOM 0 HA THR A 12 6.817 8.912 -12.738 1.00 61.42 H new ATOM 0 HB THR A 12 6.200 6.771 -10.664 1.00 12.51 H new ATOM 0 HG1 THR A 12 5.655 8.547 -9.594 1.00 54.15 H new ATOM 0 HG21 THR A 12 8.525 7.098 -9.908 1.00 70.30 H new ATOM 0 HG22 THR A 12 8.456 6.485 -11.578 1.00 70.30 H new ATOM 0 HG23 THR A 12 8.809 8.202 -11.275 1.00 70.30 H new ATOM 154 N ALA A 13 5.762 6.004 -13.693 1.00 12.50 N ATOM 155 CA ALA A 13 6.019 4.874 -14.576 1.00 25.20 C ATOM 156 C ALA A 13 5.751 5.241 -16.031 1.00 41.44 C ATOM 157 O ALA A 13 6.444 4.777 -16.938 1.00 2.33 O ATOM 158 CB ALA A 13 5.170 3.680 -14.166 1.00 22.30 C ATOM 0 H ALA A 13 4.797 6.076 -13.371 1.00 12.50 H new ATOM 0 HA ALA A 13 7.072 4.606 -14.485 1.00 25.20 H new ATOM 0 HB1 ALA A 13 5.372 2.843 -14.834 1.00 22.30 H new ATOM 0 HB2 ALA A 13 5.414 3.394 -13.143 1.00 22.30 H new ATOM 0 HB3 ALA A 13 4.115 3.946 -14.227 1.00 22.30 H new ATOM 164 N LEU A 14 4.741 6.077 -16.249 1.00 63.30 N ATOM 165 CA LEU A 14 4.381 6.506 -17.596 1.00 14.54 C ATOM 166 C LEU A 14 5.366 7.547 -18.118 1.00 24.24 C ATOM 167 O LEU A 14 5.372 7.873 -19.305 1.00 55.21 O ATOM 168 CB LEU A 14 2.963 7.080 -17.606 1.00 54.34 C ATOM 169 CG LEU A 14 1.915 6.267 -18.367 1.00 61.14 C ATOM 170 CD1 LEU A 14 2.274 6.182 -19.843 1.00 13.02 C ATOM 171 CD2 LEU A 14 1.782 4.875 -17.768 1.00 24.51 C ATOM 0 H LEU A 14 4.158 6.471 -15.511 1.00 63.30 H new ATOM 0 HA LEU A 14 4.420 5.636 -18.251 1.00 14.54 H new ATOM 0 HB2 LEU A 14 2.630 7.190 -16.574 1.00 54.34 H new ATOM 0 HB3 LEU A 14 3.001 8.081 -18.037 1.00 54.34 H new ATOM 0 HG LEU A 14 0.954 6.773 -18.276 1.00 61.14 H new ATOM 0 HD11 LEU A 14 1.517 5.600 -20.369 1.00 13.02 H new ATOM 0 HD12 LEU A 14 2.318 7.186 -20.265 1.00 13.02 H new ATOM 0 HD13 LEU A 14 3.245 5.699 -19.954 1.00 13.02 H new ATOM 0 HD21 LEU A 14 1.032 4.311 -18.322 1.00 24.51 H new ATOM 0 HD22 LEU A 14 2.741 4.360 -17.828 1.00 24.51 H new ATOM 0 HD23 LEU A 14 1.478 4.956 -16.724 1.00 24.51 H new ATOM 183 N THR A 15 6.203 8.064 -17.223 1.00 35.15 N ATOM 184 CA THR A 15 7.194 9.066 -17.592 1.00 52.23 C ATOM 185 C THR A 15 8.564 8.432 -17.806 1.00 14.24 C ATOM 186 O THR A 15 9.327 8.857 -18.672 1.00 31.21 O ATOM 187 CB THR A 15 7.310 10.164 -16.518 1.00 65.01 C ATOM 188 OG1 THR A 15 6.054 10.834 -16.364 1.00 23.33 O ATOM 189 CG2 THR A 15 8.386 11.173 -16.890 1.00 65.02 C ATOM 0 H THR A 15 6.213 7.804 -16.237 1.00 35.15 H new ATOM 0 HA THR A 15 6.856 9.516 -18.525 1.00 52.23 H new ATOM 0 HB THR A 15 7.587 9.691 -15.576 1.00 65.01 H new ATOM 0 HG1 THR A 15 5.482 10.321 -15.755 1.00 23.33 H new ATOM 0 HG21 THR A 15 8.450 11.939 -16.117 1.00 65.02 H new ATOM 0 HG22 THR A 15 9.346 10.665 -16.978 1.00 65.02 H new ATOM 0 HG23 THR A 15 8.134 11.639 -17.842 1.00 65.02 H new ATOM 197 N GLY A 16 8.869 7.412 -17.009 1.00 60.25 N ATOM 198 CA GLY A 16 10.147 6.735 -17.128 1.00 4.30 C ATOM 199 C GLY A 16 10.031 5.394 -17.825 1.00 43.30 C ATOM 200 O GLY A 16 11.039 4.753 -18.125 1.00 54.00 O ATOM 0 H GLY A 16 8.254 7.043 -16.284 1.00 60.25 H new ATOM 0 HA2 GLY A 16 10.840 7.369 -17.680 1.00 4.30 H new ATOM 0 HA3 GLY A 16 10.571 6.589 -16.135 1.00 4.30 H new ATOM 204 N PHE A 17 8.799 4.968 -18.082 1.00 63.43 N ATOM 205 CA PHE A 17 8.555 3.692 -18.746 1.00 51.40 C ATOM 206 C PHE A 17 9.704 3.340 -19.686 1.00 72.42 C ATOM 207 O PHE A 17 10.289 2.260 -19.593 1.00 5.32 O ATOM 208 CB PHE A 17 7.240 3.743 -19.526 1.00 53.23 C ATOM 209 CG PHE A 17 7.222 4.789 -20.604 1.00 41.30 C ATOM 210 CD1 PHE A 17 7.379 6.130 -20.290 1.00 33.54 C ATOM 211 CD2 PHE A 17 7.048 4.432 -21.932 1.00 4.25 C ATOM 212 CE1 PHE A 17 7.363 7.095 -21.279 1.00 24.30 C ATOM 213 CE2 PHE A 17 7.033 5.393 -22.925 1.00 73.21 C ATOM 214 CZ PHE A 17 7.189 6.726 -22.598 1.00 61.34 C ATOM 0 H PHE A 17 7.954 5.487 -17.841 1.00 63.43 H new ATOM 0 HA PHE A 17 8.486 2.919 -17.980 1.00 51.40 H new ATOM 0 HB2 PHE A 17 7.055 2.767 -19.975 1.00 53.23 H new ATOM 0 HB3 PHE A 17 6.422 3.935 -18.831 1.00 53.23 H new ATOM 0 HD1 PHE A 17 7.515 6.424 -19.260 1.00 33.54 H new ATOM 0 HD2 PHE A 17 6.923 3.392 -22.193 1.00 4.25 H new ATOM 0 HE1 PHE A 17 7.486 8.136 -21.021 1.00 24.30 H new ATOM 0 HE2 PHE A 17 6.899 5.102 -23.956 1.00 73.21 H new ATOM 0 HZ PHE A 17 7.175 7.478 -23.373 1.00 61.34 H new ATOM 224 N THR A 18 10.021 4.258 -20.594 1.00 23.23 N ATOM 225 CA THR A 18 11.098 4.045 -21.552 1.00 70.45 C ATOM 226 C THR A 18 12.226 5.049 -21.345 1.00 72.02 C ATOM 227 O THR A 18 13.331 4.872 -21.860 1.00 53.41 O ATOM 228 CB THR A 18 10.589 4.153 -23.002 1.00 50.42 C ATOM 229 OG1 THR A 18 9.422 3.342 -23.174 1.00 31.31 O ATOM 230 CG2 THR A 18 11.664 3.720 -23.987 1.00 60.52 C ATOM 0 H THR A 18 9.547 5.156 -20.686 1.00 23.23 H new ATOM 0 HA THR A 18 11.477 3.037 -21.382 1.00 70.45 H new ATOM 0 HB THR A 18 10.338 5.195 -23.198 1.00 50.42 H new ATOM 0 HG1 THR A 18 8.623 3.908 -23.141 1.00 31.31 H new ATOM 0 HG21 THR A 18 11.281 3.805 -25.004 1.00 60.52 H new ATOM 0 HG22 THR A 18 12.540 4.359 -23.874 1.00 60.52 H new ATOM 0 HG23 THR A 18 11.943 2.685 -23.790 1.00 60.52 H new ATOM 238 N LEU A 19 11.941 6.103 -20.588 1.00 63.30 N ATOM 239 CA LEU A 19 12.933 7.136 -20.312 1.00 0.35 C ATOM 240 C LEU A 19 13.853 6.717 -19.169 1.00 74.11 C ATOM 241 O LEU A 19 14.913 7.308 -18.963 1.00 31.52 O ATOM 242 CB LEU A 19 12.241 8.456 -19.966 1.00 34.21 C ATOM 243 CG LEU A 19 11.874 9.351 -21.150 1.00 14.43 C ATOM 244 CD1 LEU A 19 10.782 8.706 -21.989 1.00 12.01 C ATOM 245 CD2 LEU A 19 11.434 10.724 -20.663 1.00 55.53 C ATOM 0 H LEU A 19 11.032 6.265 -20.155 1.00 63.30 H new ATOM 0 HA LEU A 19 13.537 7.273 -21.209 1.00 0.35 H new ATOM 0 HB2 LEU A 19 11.331 8.231 -19.410 1.00 34.21 H new ATOM 0 HB3 LEU A 19 12.892 9.020 -19.298 1.00 34.21 H new ATOM 0 HG LEU A 19 12.758 9.475 -21.775 1.00 14.43 H new ATOM 0 HD11 LEU A 19 10.534 9.358 -22.827 1.00 12.01 H new ATOM 0 HD12 LEU A 19 11.133 7.746 -22.367 1.00 12.01 H new ATOM 0 HD13 LEU A 19 9.895 8.551 -21.375 1.00 12.01 H new ATOM 0 HD21 LEU A 19 11.176 11.348 -21.519 1.00 55.53 H new ATOM 0 HD22 LEU A 19 10.563 10.619 -20.016 1.00 55.53 H new ATOM 0 HD23 LEU A 19 12.247 11.190 -20.105 1.00 55.53 H new ATOM 257 N VAL A 20 13.440 5.692 -18.430 1.00 62.21 N ATOM 258 CA VAL A 20 14.228 5.191 -17.310 1.00 62.45 C ATOM 259 C VAL A 20 15.423 4.379 -17.799 1.00 33.11 C ATOM 260 O VAL A 20 16.573 4.655 -17.458 1.00 63.34 O ATOM 261 CB VAL A 20 13.376 4.316 -16.372 1.00 24.23 C ATOM 262 CG1 VAL A 20 14.266 3.423 -15.520 1.00 10.21 C ATOM 263 CG2 VAL A 20 12.485 5.185 -15.497 1.00 63.21 C ATOM 0 H VAL A 20 12.565 5.193 -18.587 1.00 62.21 H new ATOM 0 HA VAL A 20 14.585 6.061 -16.759 1.00 62.45 H new ATOM 0 HB VAL A 20 12.737 3.677 -16.981 1.00 24.23 H new ATOM 0 HG11 VAL A 20 13.647 2.812 -14.863 1.00 10.21 H new ATOM 0 HG12 VAL A 20 14.858 2.775 -16.167 1.00 10.21 H new ATOM 0 HG13 VAL A 20 14.932 4.041 -14.918 1.00 10.21 H new ATOM 0 HG21 VAL A 20 11.890 4.550 -14.840 1.00 63.21 H new ATOM 0 HG22 VAL A 20 13.104 5.851 -14.895 1.00 63.21 H new ATOM 0 HG23 VAL A 20 11.822 5.777 -16.128 1.00 63.21 H new ATOM 273 N PRO A 21 15.146 3.353 -18.617 1.00 70.23 N ATOM 274 CA PRO A 21 16.185 2.480 -19.172 1.00 20.15 C ATOM 275 C PRO A 21 17.054 3.194 -20.201 1.00 51.31 C ATOM 276 O PRO A 21 18.172 2.767 -20.488 1.00 4.33 O ATOM 277 CB PRO A 21 15.386 1.355 -19.834 1.00 65.43 C ATOM 278 CG PRO A 21 14.066 1.965 -20.154 1.00 53.03 C ATOM 279 CD PRO A 21 13.797 2.966 -19.065 1.00 4.31 C ATOM 0 HA PRO A 21 16.879 2.135 -18.406 1.00 20.15 H new ATOM 0 HB2 PRO A 21 15.883 0.993 -20.734 1.00 65.43 H new ATOM 0 HB3 PRO A 21 15.276 0.501 -19.165 1.00 65.43 H new ATOM 0 HG2 PRO A 21 14.086 2.447 -21.131 1.00 53.03 H new ATOM 0 HG3 PRO A 21 13.284 1.207 -20.189 1.00 53.03 H new ATOM 0 HD2 PRO A 21 13.236 3.823 -19.437 1.00 4.31 H new ATOM 0 HD3 PRO A 21 13.214 2.530 -18.254 1.00 4.31 H new ATOM 287 N VAL A 22 16.532 4.285 -20.754 1.00 64.33 N ATOM 288 CA VAL A 22 17.262 5.060 -21.751 1.00 75.42 C ATOM 289 C VAL A 22 17.900 6.295 -21.127 1.00 41.43 C ATOM 290 O VAL A 22 18.730 6.958 -21.749 1.00 72.23 O ATOM 291 CB VAL A 22 16.340 5.498 -22.905 1.00 3.21 C ATOM 292 CG1 VAL A 22 17.136 6.229 -23.976 1.00 22.51 C ATOM 293 CG2 VAL A 22 15.616 4.297 -23.494 1.00 14.24 C ATOM 0 H VAL A 22 15.607 4.652 -20.529 1.00 64.33 H new ATOM 0 HA VAL A 22 18.044 4.412 -22.147 1.00 75.42 H new ATOM 0 HB VAL A 22 15.592 6.185 -22.509 1.00 3.21 H new ATOM 0 HG11 VAL A 22 16.468 6.531 -24.783 1.00 22.51 H new ATOM 0 HG12 VAL A 22 17.604 7.113 -23.542 1.00 22.51 H new ATOM 0 HG13 VAL A 22 17.907 5.568 -24.371 1.00 22.51 H new ATOM 0 HG21 VAL A 22 14.969 4.625 -24.308 1.00 14.24 H new ATOM 0 HG22 VAL A 22 16.346 3.583 -23.876 1.00 14.24 H new ATOM 0 HG23 VAL A 22 15.013 3.821 -22.721 1.00 14.24 H new ATOM 303 N GLU A 23 17.507 6.599 -19.894 1.00 44.11 N ATOM 304 CA GLU A 23 18.042 7.756 -19.186 1.00 40.42 C ATOM 305 C GLU A 23 19.563 7.683 -19.095 1.00 5.05 C ATOM 306 O GLU A 23 20.234 8.698 -18.905 1.00 23.22 O ATOM 307 CB GLU A 23 17.439 7.847 -17.783 1.00 23.24 C ATOM 308 CG GLU A 23 18.462 8.142 -16.699 1.00 4.52 C ATOM 309 CD GLU A 23 17.824 8.388 -15.345 1.00 61.53 C ATOM 310 OE1 GLU A 23 17.139 9.420 -15.190 1.00 20.20 O ATOM 311 OE2 GLU A 23 18.010 7.546 -14.441 1.00 70.04 O ATOM 0 H GLU A 23 16.821 6.061 -19.365 1.00 44.11 H new ATOM 0 HA GLU A 23 17.772 8.650 -19.748 1.00 40.42 H new ATOM 0 HB2 GLU A 23 16.677 8.627 -17.774 1.00 23.24 H new ATOM 0 HB3 GLU A 23 16.937 6.908 -17.551 1.00 23.24 H new ATOM 0 HG2 GLU A 23 19.156 7.305 -16.623 1.00 4.52 H new ATOM 0 HG3 GLU A 23 19.047 9.016 -16.985 1.00 4.52 H new