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 -6:sc= -0.0546 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 99:sc= 1.2 USER MOD Single : A 15 THR OG1 : rot 86:sc= 1.26 USER MOD Single : A 18 THR OG1 : rot 99:sc= 1.83 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.032 7.161 -7.723 1.00 43.23 N ATOM 79 CA SER A 7 -0.747 8.459 -8.324 1.00 25.00 C ATOM 80 C SER A 7 0.754 8.648 -8.521 1.00 45.30 C ATOM 81 O SER A 7 1.235 8.892 -9.628 1.00 3.42 O ATOM 82 CB SER A 7 -1.303 9.583 -7.448 1.00 53.24 C ATOM 83 OG SER A 7 -1.759 9.082 -6.204 1.00 11.23 O ATOM 0 HA SER A 7 -1.232 8.495 -9.300 1.00 25.00 H new ATOM 0 HB2 SER A 7 -0.530 10.333 -7.280 1.00 53.24 H new ATOM 0 HB3 SER A 7 -2.123 10.080 -7.966 1.00 53.24 H new ATOM 0 HG SER A 7 -1.710 8.103 -6.208 1.00 11.23 H new ATOM 89 N PRO A 8 1.514 8.533 -7.421 1.00 51.54 N ATOM 90 CA PRO A 8 2.971 8.688 -7.446 1.00 64.42 C ATOM 91 C PRO A 8 3.664 7.534 -8.164 1.00 42.41 C ATOM 92 O PRO A 8 4.879 7.550 -8.356 1.00 2.11 O ATOM 93 CB PRO A 8 3.352 8.700 -5.964 1.00 1.53 C ATOM 94 CG PRO A 8 2.258 7.952 -5.285 1.00 75.30 C ATOM 95 CD PRO A 8 1.008 8.244 -6.069 1.00 61.31 C ATOM 0 HA PRO A 8 3.276 9.584 -7.986 1.00 64.42 H new ATOM 0 HB2 PRO A 8 4.318 8.223 -5.800 1.00 1.53 H new ATOM 0 HB3 PRO A 8 3.430 9.719 -5.584 1.00 1.53 H new ATOM 0 HG2 PRO A 8 2.468 6.883 -5.269 1.00 75.30 H new ATOM 0 HG3 PRO A 8 2.152 8.271 -4.248 1.00 75.30 H new ATOM 0 HD2 PRO A 8 0.325 7.394 -6.068 1.00 61.31 H new ATOM 0 HD3 PRO A 8 0.462 9.092 -5.654 1.00 61.31 H new ATOM 103 N GLY A 9 2.882 6.534 -8.560 1.00 3.23 N ATOM 104 CA GLY A 9 3.439 5.387 -9.252 1.00 71.15 C ATOM 105 C GLY A 9 3.014 5.325 -10.706 1.00 51.32 C ATOM 106 O GLY A 9 3.714 4.752 -11.542 1.00 21.22 O ATOM 0 H GLY A 9 1.873 6.498 -8.414 1.00 3.23 H new ATOM 0 HA2 GLY A 9 4.527 5.426 -9.196 1.00 71.15 H new ATOM 0 HA3 GLY A 9 3.126 4.474 -8.746 1.00 71.15 H new ATOM 110 N LEU A 10 1.863 5.915 -11.010 1.00 2.31 N ATOM 111 CA LEU A 10 1.344 5.924 -12.373 1.00 63.03 C ATOM 112 C LEU A 10 2.066 6.964 -13.224 1.00 62.22 C ATOM 113 O LEU A 10 2.400 6.710 -14.382 1.00 15.42 O ATOM 114 CB LEU A 10 -0.159 6.209 -12.366 1.00 63.42 C ATOM 115 CG LEU A 10 -0.799 6.468 -13.730 1.00 72.12 C ATOM 116 CD1 LEU A 10 -1.957 5.510 -13.967 1.00 43.31 C ATOM 117 CD2 LEU A 10 -1.269 7.912 -13.833 1.00 34.52 C ATOM 0 H LEU A 10 1.271 6.393 -10.331 1.00 2.31 H new ATOM 0 HA LEU A 10 1.519 4.940 -12.808 1.00 63.03 H new ATOM 0 HB2 LEU A 10 -0.667 5.363 -11.903 1.00 63.42 H new ATOM 0 HB3 LEU A 10 -0.341 7.076 -11.731 1.00 63.42 H new ATOM 0 HG LEU A 10 -0.048 6.295 -14.501 1.00 72.12 H new ATOM 0 HD11 LEU A 10 -2.400 5.709 -14.943 1.00 43.31 H new ATOM 0 HD12 LEU A 10 -1.592 4.483 -13.937 1.00 43.31 H new ATOM 0 HD13 LEU A 10 -2.710 5.650 -13.191 1.00 43.31 H new ATOM 0 HD21 LEU A 10 -1.722 8.078 -14.810 1.00 34.52 H new ATOM 0 HD22 LEU A 10 -2.004 8.112 -13.054 1.00 34.52 H new ATOM 0 HD23 LEU A 10 -0.418 8.581 -13.709 1.00 34.52 H new ATOM 129 N SER A 11 2.307 8.134 -12.642 1.00 14.23 N ATOM 130 CA SER A 11 2.988 9.213 -13.347 1.00 10.41 C ATOM 131 C SER A 11 4.494 8.971 -13.386 1.00 12.33 C ATOM 132 O SER A 11 5.206 9.542 -14.213 1.00 31.03 O ATOM 133 CB SER A 11 2.693 10.556 -12.675 1.00 60.03 C ATOM 134 OG SER A 11 1.775 11.318 -13.440 1.00 44.23 O ATOM 0 H SER A 11 2.041 8.359 -11.683 1.00 14.23 H new ATOM 0 HA SER A 11 2.615 9.237 -14.371 1.00 10.41 H new ATOM 0 HB2 SER A 11 2.287 10.386 -11.678 1.00 60.03 H new ATOM 0 HB3 SER A 11 3.620 11.115 -12.551 1.00 60.03 H new ATOM 0 HG SER A 11 1.602 12.170 -12.989 1.00 44.23 H new ATOM 140 N THR A 12 4.973 8.120 -12.484 1.00 65.12 N ATOM 141 CA THR A 12 6.394 7.802 -12.413 1.00 60.11 C ATOM 142 C THR A 12 6.751 6.663 -13.361 1.00 74.14 C ATOM 143 O THR A 12 7.905 6.513 -13.760 1.00 41.34 O ATOM 144 CB THR A 12 6.812 7.413 -10.982 1.00 52.43 C ATOM 145 OG1 THR A 12 6.567 8.504 -10.087 1.00 42.14 O ATOM 146 CG2 THR A 12 8.283 7.031 -10.933 1.00 63.24 C ATOM 0 H THR A 12 4.398 7.639 -11.793 1.00 65.12 H new ATOM 0 HA THR A 12 6.934 8.701 -12.710 1.00 60.11 H new ATOM 0 HB THR A 12 6.219 6.551 -10.675 1.00 52.43 H new ATOM 0 HG1 THR A 12 5.718 8.359 -9.619 1.00 42.14 H new ATOM 0 HG21 THR A 12 8.555 6.760 -9.913 1.00 63.24 H new ATOM 0 HG22 THR A 12 8.461 6.182 -11.593 1.00 63.24 H new ATOM 0 HG23 THR A 12 8.889 7.876 -11.258 1.00 63.24 H new ATOM 154 N ALA A 13 5.752 5.862 -13.719 1.00 51.43 N ATOM 155 CA ALA A 13 5.960 4.738 -14.623 1.00 43.34 C ATOM 156 C ALA A 13 5.709 5.145 -16.072 1.00 24.44 C ATOM 157 O ALA A 13 6.381 4.666 -16.987 1.00 11.33 O ATOM 158 CB ALA A 13 5.059 3.575 -14.236 1.00 2.22 C ATOM 0 H ALA A 13 4.791 5.971 -13.396 1.00 51.43 H new ATOM 0 HA ALA A 13 7.000 4.422 -14.536 1.00 43.34 H new ATOM 0 HB1 ALA A 13 5.225 2.743 -14.920 1.00 2.22 H new ATOM 0 HB2 ALA A 13 5.289 3.260 -13.218 1.00 2.22 H new ATOM 0 HB3 ALA A 13 4.016 3.888 -14.292 1.00 2.22 H new ATOM 164 N LEU A 14 4.739 6.029 -16.273 1.00 73.22 N ATOM 165 CA LEU A 14 4.398 6.499 -17.611 1.00 43.54 C ATOM 166 C LEU A 14 5.430 7.504 -18.114 1.00 41.02 C ATOM 167 O LEU A 14 5.451 7.851 -19.296 1.00 25.32 O ATOM 168 CB LEU A 14 3.008 7.137 -17.611 1.00 34.50 C ATOM 169 CG LEU A 14 1.924 6.383 -18.382 1.00 73.43 C ATOM 170 CD1 LEU A 14 2.308 6.246 -19.847 1.00 64.23 C ATOM 171 CD2 LEU A 14 1.682 5.014 -17.762 1.00 41.13 C ATOM 0 H LEU A 14 4.174 6.435 -15.527 1.00 73.22 H new ATOM 0 HA LEU A 14 4.396 5.639 -18.281 1.00 43.54 H new ATOM 0 HB2 LEU A 14 2.681 7.247 -16.577 1.00 34.50 H new ATOM 0 HB3 LEU A 14 3.091 8.141 -18.028 1.00 34.50 H new ATOM 0 HG LEU A 14 0.998 6.955 -18.322 1.00 73.43 H new ATOM 0 HD11 LEU A 14 1.525 5.707 -20.380 1.00 64.23 H new ATOM 0 HD12 LEU A 14 2.429 7.237 -20.286 1.00 64.23 H new ATOM 0 HD13 LEU A 14 3.246 5.696 -19.927 1.00 64.23 H new ATOM 0 HD21 LEU A 14 0.907 4.492 -18.324 1.00 41.13 H new ATOM 0 HD22 LEU A 14 2.604 4.434 -17.790 1.00 41.13 H new ATOM 0 HD23 LEU A 14 1.361 5.135 -16.727 1.00 41.13 H new ATOM 183 N THR A 15 6.287 7.968 -17.210 1.00 21.54 N ATOM 184 CA THR A 15 7.323 8.931 -17.561 1.00 15.10 C ATOM 185 C THR A 15 8.663 8.241 -17.783 1.00 64.12 C ATOM 186 O THR A 15 9.447 8.647 -18.641 1.00 31.54 O ATOM 187 CB THR A 15 7.485 10.004 -16.468 1.00 44.31 C ATOM 188 OG1 THR A 15 6.261 10.730 -16.308 1.00 23.12 O ATOM 189 CG2 THR A 15 8.610 10.967 -16.819 1.00 14.45 C ATOM 0 H THR A 15 6.284 7.692 -16.228 1.00 21.54 H new ATOM 0 HA THR A 15 7.008 9.411 -18.487 1.00 15.10 H new ATOM 0 HB THR A 15 7.734 9.504 -15.532 1.00 44.31 H new ATOM 0 HG1 THR A 15 5.675 10.250 -15.686 1.00 23.12 H new ATOM 0 HG21 THR A 15 8.706 11.716 -16.033 1.00 14.45 H new ATOM 0 HG22 THR A 15 9.546 10.415 -16.911 1.00 14.45 H new ATOM 0 HG23 THR A 15 8.385 11.460 -17.765 1.00 14.45 H new ATOM 197 N GLY A 16 8.921 7.194 -17.005 1.00 4.11 N ATOM 198 CA GLY A 16 10.169 6.464 -17.133 1.00 72.33 C ATOM 199 C GLY A 16 9.995 5.142 -17.856 1.00 4.53 C ATOM 200 O GLY A 16 10.974 4.463 -18.165 1.00 61.32 O ATOM 0 H GLY A 16 8.288 6.838 -16.288 1.00 4.11 H new ATOM 0 HA2 GLY A 16 10.892 7.077 -17.672 1.00 72.33 H new ATOM 0 HA3 GLY A 16 10.583 6.281 -16.141 1.00 72.33 H new ATOM 204 N PHE A 17 8.746 4.776 -18.124 1.00 5.01 N ATOM 205 CA PHE A 17 8.448 3.526 -18.812 1.00 73.40 C ATOM 206 C PHE A 17 9.582 3.140 -19.757 1.00 40.31 C ATOM 207 O PHE A 17 10.119 2.034 -19.684 1.00 55.23 O ATOM 208 CB PHE A 17 7.138 3.649 -19.593 1.00 73.00 C ATOM 209 CG PHE A 17 7.168 4.715 -20.650 1.00 44.25 C ATOM 210 CD1 PHE A 17 7.383 6.041 -20.310 1.00 2.10 C ATOM 211 CD2 PHE A 17 6.983 4.392 -21.985 1.00 22.31 C ATOM 212 CE1 PHE A 17 7.411 7.024 -21.281 1.00 41.10 C ATOM 213 CE2 PHE A 17 7.010 5.371 -22.960 1.00 65.55 C ATOM 214 CZ PHE A 17 7.226 6.688 -22.608 1.00 12.31 C ATOM 0 H PHE A 17 7.925 5.327 -17.875 1.00 5.01 H new ATOM 0 HA PHE A 17 8.343 2.743 -18.060 1.00 73.40 H new ATOM 0 HB2 PHE A 17 6.912 2.691 -20.061 1.00 73.00 H new ATOM 0 HB3 PHE A 17 6.328 3.862 -18.896 1.00 73.00 H new ATOM 0 HD1 PHE A 17 7.530 6.309 -19.274 1.00 2.10 H new ATOM 0 HD2 PHE A 17 6.816 3.363 -22.267 1.00 22.31 H new ATOM 0 HE1 PHE A 17 7.577 8.054 -21.002 1.00 41.10 H new ATOM 0 HE2 PHE A 17 6.862 5.106 -23.996 1.00 65.55 H new ATOM 0 HZ PHE A 17 7.250 7.454 -23.369 1.00 12.31 H new ATOM 224 N THR A 18 9.943 4.061 -20.646 1.00 13.35 N ATOM 225 CA THR A 18 11.011 3.819 -21.607 1.00 3.05 C ATOM 226 C THR A 18 12.181 4.770 -21.379 1.00 61.42 C ATOM 227 O THR A 18 13.279 4.554 -21.895 1.00 31.14 O ATOM 228 CB THR A 18 10.511 3.976 -23.055 1.00 13.32 C ATOM 229 OG1 THR A 18 9.310 3.220 -23.243 1.00 33.51 O ATOM 230 CG2 THR A 18 11.568 3.514 -24.046 1.00 50.00 C ATOM 0 H THR A 18 9.510 4.982 -20.720 1.00 13.35 H new ATOM 0 HA THR A 18 11.345 2.793 -21.456 1.00 3.05 H new ATOM 0 HB THR A 18 10.307 5.032 -23.233 1.00 13.32 H new ATOM 0 HG1 THR A 18 8.534 3.814 -23.169 1.00 33.51 H new ATOM 0 HG21 THR A 18 11.192 3.634 -25.062 1.00 50.00 H new ATOM 0 HG22 THR A 18 12.471 4.112 -23.920 1.00 50.00 H new ATOM 0 HG23 THR A 18 11.800 2.464 -23.867 1.00 50.00 H new ATOM 238 N LEU A 19 11.941 5.822 -20.604 1.00 75.55 N ATOM 239 CA LEU A 19 12.975 6.806 -20.308 1.00 25.12 C ATOM 240 C LEU A 19 13.872 6.327 -19.171 1.00 2.45 C ATOM 241 O LEU A 19 14.957 6.867 -18.952 1.00 13.33 O ATOM 242 CB LEU A 19 12.340 8.148 -19.941 1.00 41.33 C ATOM 243 CG LEU A 19 12.015 9.079 -21.110 1.00 64.34 C ATOM 244 CD1 LEU A 19 10.897 8.497 -21.961 1.00 13.13 C ATOM 245 CD2 LEU A 19 11.637 10.462 -20.602 1.00 2.21 C ATOM 0 H LEU A 19 11.039 6.015 -20.169 1.00 75.55 H new ATOM 0 HA LEU A 19 13.587 6.933 -21.201 1.00 25.12 H new ATOM 0 HB2 LEU A 19 11.419 7.953 -19.391 1.00 41.33 H new ATOM 0 HB3 LEU A 19 13.012 8.672 -19.262 1.00 41.33 H new ATOM 0 HG LEU A 19 12.905 9.174 -21.732 1.00 64.34 H new ATOM 0 HD11 LEU A 19 10.679 9.173 -22.788 1.00 13.13 H new ATOM 0 HD12 LEU A 19 11.206 7.529 -22.355 1.00 13.13 H new ATOM 0 HD13 LEU A 19 10.003 8.371 -21.350 1.00 13.13 H new ATOM 0 HD21 LEU A 19 11.409 11.111 -21.448 1.00 2.21 H new ATOM 0 HD22 LEU A 19 10.762 10.386 -19.957 1.00 2.21 H new ATOM 0 HD23 LEU A 19 12.469 10.882 -20.037 1.00 2.21 H new ATOM 257 N VAL A 20 13.413 5.309 -18.450 1.00 50.01 N ATOM 258 CA VAL A 20 14.175 4.755 -17.337 1.00 72.12 C ATOM 259 C VAL A 20 15.331 3.896 -17.836 1.00 71.35 C ATOM 260 O VAL A 20 16.493 4.113 -17.491 1.00 74.22 O ATOM 261 CB VAL A 20 13.281 3.907 -16.413 1.00 23.14 C ATOM 262 CG1 VAL A 20 14.126 2.951 -15.584 1.00 34.21 C ATOM 263 CG2 VAL A 20 12.441 4.803 -15.516 1.00 11.32 C ATOM 0 H VAL A 20 12.517 4.851 -18.617 1.00 50.01 H new ATOM 0 HA VAL A 20 14.571 5.599 -16.773 1.00 72.12 H new ATOM 0 HB VAL A 20 12.606 3.315 -17.032 1.00 23.14 H new ATOM 0 HG11 VAL A 20 13.478 2.360 -14.937 1.00 34.21 H new ATOM 0 HG12 VAL A 20 14.680 2.287 -16.247 1.00 34.21 H new ATOM 0 HG13 VAL A 20 14.826 3.521 -14.973 1.00 34.21 H new ATOM 0 HG21 VAL A 20 11.815 4.187 -14.870 1.00 11.32 H new ATOM 0 HG22 VAL A 20 13.097 5.422 -14.904 1.00 11.32 H new ATOM 0 HG23 VAL A 20 11.808 5.443 -16.131 1.00 11.32 H new ATOM 273 N PRO A 21 15.008 2.896 -18.670 1.00 30.52 N ATOM 274 CA PRO A 21 16.006 1.983 -19.236 1.00 1.30 C ATOM 275 C PRO A 21 16.909 2.671 -20.254 1.00 54.44 C ATOM 276 O PRO A 21 18.004 2.194 -20.550 1.00 42.33 O ATOM 277 CB PRO A 21 15.157 0.906 -19.916 1.00 0.15 C ATOM 278 CG PRO A 21 13.867 1.582 -20.228 1.00 35.24 C ATOM 279 CD PRO A 21 13.644 2.579 -19.124 1.00 75.50 C ATOM 0 HA PRO A 21 16.681 1.594 -18.474 1.00 1.30 H new ATOM 0 HB2 PRO A 21 15.639 0.535 -20.821 1.00 0.15 H new ATOM 0 HB3 PRO A 21 15.006 0.048 -19.261 1.00 0.15 H new ATOM 0 HG2 PRO A 21 13.911 2.077 -21.198 1.00 35.24 H new ATOM 0 HG3 PRO A 21 13.050 0.862 -20.274 1.00 35.24 H new ATOM 0 HD2 PRO A 21 13.124 3.467 -19.483 1.00 75.50 H new ATOM 0 HD3 PRO A 21 13.040 2.159 -18.319 1.00 75.50 H new ATOM 287 N VAL A 22 16.442 3.796 -20.788 1.00 33.22 N ATOM 288 CA VAL A 22 17.208 4.551 -21.772 1.00 73.44 C ATOM 289 C VAL A 22 17.906 5.743 -21.129 1.00 12.34 C ATOM 290 O VAL A 22 18.766 6.376 -21.741 1.00 34.31 O ATOM 291 CB VAL A 22 16.309 5.053 -22.918 1.00 32.11 C ATOM 292 CG1 VAL A 22 17.138 5.771 -23.972 1.00 31.40 C ATOM 293 CG2 VAL A 22 15.534 3.897 -23.533 1.00 24.12 C ATOM 0 H VAL A 22 15.537 4.204 -20.555 1.00 33.22 H new ATOM 0 HA VAL A 22 17.957 3.872 -22.179 1.00 73.44 H new ATOM 0 HB VAL A 22 15.591 5.764 -22.509 1.00 32.11 H new ATOM 0 HG11 VAL A 22 16.486 6.118 -24.773 1.00 31.40 H new ATOM 0 HG12 VAL A 22 17.642 6.624 -23.519 1.00 31.40 H new ATOM 0 HG13 VAL A 22 17.881 5.085 -24.380 1.00 31.40 H new ATOM 0 HG21 VAL A 22 14.904 4.270 -24.341 1.00 24.12 H new ATOM 0 HG22 VAL A 22 16.233 3.160 -23.929 1.00 24.12 H new ATOM 0 HG23 VAL A 22 14.909 3.432 -22.771 1.00 24.12 H new ATOM 303 N GLU A 23 17.530 6.044 -19.889 1.00 51.15 N ATOM 304 CA GLU A 23 18.121 7.162 -19.163 1.00 34.11 C ATOM 305 C GLU A 23 19.634 7.001 -19.054 1.00 21.24 C ATOM 306 O GLU A 23 20.358 7.972 -18.834 1.00 42.02 O ATOM 307 CB GLU A 23 17.506 7.273 -17.766 1.00 23.52 C ATOM 308 CG GLU A 23 18.530 7.507 -16.668 1.00 12.43 C ATOM 309 CD GLU A 23 17.889 7.764 -15.318 1.00 34.43 C ATOM 310 OE1 GLU A 23 16.661 7.990 -15.276 1.00 63.54 O ATOM 311 OE2 GLU A 23 18.615 7.738 -14.302 1.00 62.21 O ATOM 0 H GLU A 23 16.820 5.530 -19.368 1.00 51.15 H new ATOM 0 HA GLU A 23 17.910 8.076 -19.719 1.00 34.11 H new ATOM 0 HB2 GLU A 23 16.785 8.091 -17.759 1.00 23.52 H new ATOM 0 HB3 GLU A 23 16.954 6.359 -17.548 1.00 23.52 H new ATOM 0 HG2 GLU A 23 19.185 6.639 -16.596 1.00 12.43 H new ATOM 0 HG3 GLU A 23 19.157 8.357 -16.936 1.00 12.43 H new