USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 ASN : amide:sc= -0.561 K(o=-0.56,f=-3.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -7.050 4.771 -5.621 1.00 0.00 N ATOM 68 CA PRO A 5 -6.287 5.088 -6.864 1.00 0.00 C ATOM 69 C PRO A 5 -4.821 5.438 -6.584 1.00 0.00 C ATOM 70 O PRO A 5 -4.470 6.594 -6.466 1.00 0.00 O ATOM 71 CB PRO A 5 -7.016 6.300 -7.442 1.00 0.00 C ATOM 72 CG PRO A 5 -7.680 6.960 -6.279 1.00 0.00 C ATOM 73 CD PRO A 5 -7.955 5.869 -5.243 1.00 0.00 C ATOM 0 HA PRO A 5 -6.253 4.232 -7.538 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.319 6.979 -7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.747 5.997 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.041 7.737 -5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.608 7.442 -6.587 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.752 6.221 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.997 5.551 -5.267 1.00 0.00 H new ATOM 81 N GLU A 6 -3.972 4.442 -6.488 1.00 0.00 N ATOM 82 CA GLU A 6 -2.517 4.687 -6.222 1.00 0.00 C ATOM 83 C GLU A 6 -2.307 6.086 -5.642 1.00 0.00 C ATOM 84 O GLU A 6 -1.623 6.914 -6.212 1.00 0.00 O ATOM 85 CB GLU A 6 -1.727 4.541 -7.527 1.00 0.00 C ATOM 86 CG GLU A 6 -2.310 5.473 -8.591 1.00 0.00 C ATOM 87 CD GLU A 6 -1.678 5.158 -9.948 1.00 0.00 C ATOM 88 OE1 GLU A 6 -0.462 5.206 -10.039 1.00 0.00 O ATOM 89 OE2 GLU A 6 -2.420 4.870 -10.873 1.00 0.00 O ATOM 0 H GLU A 6 -4.228 3.459 -6.584 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.162 3.954 -5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.677 4.780 -7.356 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.767 3.508 -7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.392 5.350 -8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.121 6.512 -8.322 1.00 0.00 H new ATOM 96 N ASN A 7 -2.886 6.352 -4.503 1.00 0.00 N ATOM 97 CA ASN A 7 -2.721 7.684 -3.871 1.00 0.00 C ATOM 98 C ASN A 7 -3.051 7.586 -2.384 1.00 0.00 C ATOM 99 O ASN A 7 -3.650 8.467 -1.801 1.00 0.00 O ATOM 100 CB ASN A 7 -3.645 8.702 -4.544 1.00 0.00 C ATOM 101 CG ASN A 7 -3.265 10.107 -4.105 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.424 10.292 -3.248 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.861 11.112 -4.668 1.00 0.00 N ATOM 0 H ASN A 7 -3.469 5.697 -3.983 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.689 8.013 -3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.569 8.616 -5.628 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.682 8.496 -4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.625 12.065 -4.392 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.566 10.949 -5.387 1.00 0.00 H new ATOM 110 N TYR A 8 -2.648 6.511 -1.774 1.00 0.00 N ATOM 111 CA TYR A 8 -2.905 6.315 -0.320 1.00 0.00 C ATOM 112 C TYR A 8 -1.942 5.242 0.187 1.00 0.00 C ATOM 113 O TYR A 8 -1.200 5.441 1.126 1.00 0.00 O ATOM 114 CB TYR A 8 -4.350 5.856 -0.108 1.00 0.00 C ATOM 115 CG TYR A 8 -4.745 6.087 1.332 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.847 7.391 1.834 1.00 0.00 C ATOM 117 CD2 TYR A 8 -5.006 4.994 2.168 1.00 0.00 C ATOM 118 CE1 TYR A 8 -5.210 7.601 3.171 1.00 0.00 C ATOM 119 CE2 TYR A 8 -5.370 5.205 3.504 1.00 0.00 C ATOM 120 CZ TYR A 8 -5.471 6.508 4.005 1.00 0.00 C ATOM 121 OH TYR A 8 -5.825 6.716 5.322 1.00 0.00 O ATOM 0 H TYR A 8 -2.144 5.748 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.754 7.248 0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.018 6.404 -0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.448 4.800 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.646 8.235 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.927 3.988 1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.288 8.606 3.558 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.573 4.362 4.148 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.972 5.853 5.761 1.00 0.00 H new ATOM 131 N PHE A 9 -1.948 4.108 -0.454 1.00 0.00 N ATOM 132 CA PHE A 9 -1.036 3.001 -0.060 1.00 0.00 C ATOM 133 C PHE A 9 -0.440 2.400 -1.328 1.00 0.00 C ATOM 134 O PHE A 9 -0.466 3.001 -2.383 1.00 0.00 O ATOM 135 CB PHE A 9 -1.826 1.926 0.697 1.00 0.00 C ATOM 136 CG PHE A 9 -2.427 0.948 -0.287 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.281 1.408 -1.297 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.131 -0.419 -0.191 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.839 0.506 -2.210 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.690 -1.321 -1.105 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.543 -0.858 -2.115 1.00 0.00 C ATOM 0 H PHE A 9 -2.556 3.899 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.244 3.378 0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.171 1.401 1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.614 2.390 1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.509 2.461 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.473 -0.776 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.498 0.863 -2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.463 -2.374 -1.031 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.972 -1.554 -2.820 1.00 0.00 H new ATOM 151 N SER A 10 0.084 1.217 -1.239 1.00 0.00 N ATOM 152 CA SER A 10 0.664 0.577 -2.450 1.00 0.00 C ATOM 153 C SER A 10 -0.479 0.006 -3.292 1.00 0.00 C ATOM 154 O SER A 10 -1.091 -0.979 -2.932 1.00 0.00 O ATOM 155 CB SER A 10 1.607 -0.552 -2.031 1.00 0.00 C ATOM 156 OG SER A 10 1.583 -0.679 -0.616 1.00 0.00 O ATOM 0 H SER A 10 0.138 0.664 -0.384 1.00 0.00 H new ATOM 0 HA SER A 10 1.225 1.311 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.302 -1.489 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.621 -0.341 -2.372 1.00 0.00 H new ATOM 0 HG SER A 10 2.185 -1.403 -0.342 1.00 0.00 H new ATOM 162 N GLU A 11 -0.786 0.620 -4.402 1.00 0.00 N ATOM 163 CA GLU A 11 -1.898 0.111 -5.238 1.00 0.00 C ATOM 164 C GLU A 11 -1.422 -1.108 -6.026 1.00 0.00 C ATOM 165 O GLU A 11 -1.436 -1.129 -7.239 1.00 0.00 O ATOM 166 CB GLU A 11 -2.370 1.207 -6.196 1.00 0.00 C ATOM 167 CG GLU A 11 -3.263 0.600 -7.284 1.00 0.00 C ATOM 168 CD GLU A 11 -2.513 0.595 -8.617 1.00 0.00 C ATOM 169 OE1 GLU A 11 -2.063 1.653 -9.026 1.00 0.00 O ATOM 170 OE2 GLU A 11 -2.404 -0.466 -9.209 1.00 0.00 O ATOM 0 H GLU A 11 -0.314 1.449 -4.761 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.732 -0.179 -4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.920 1.971 -5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.511 1.699 -6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.547 -0.416 -7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.185 1.175 -7.375 1.00 0.00 H new ATOM 177 N ARG A 12 -1.013 -2.127 -5.327 1.00 0.00 N ATOM 178 CA ARG A 12 -0.546 -3.363 -5.990 1.00 0.00 C ATOM 179 C ARG A 12 -0.813 -4.545 -5.057 1.00 0.00 C ATOM 180 O ARG A 12 -0.873 -4.390 -3.854 1.00 0.00 O ATOM 181 CB ARG A 12 0.953 -3.260 -6.289 1.00 0.00 C ATOM 182 CG ARG A 12 1.416 -1.817 -6.077 1.00 0.00 C ATOM 183 CD ARG A 12 2.927 -1.721 -6.295 1.00 0.00 C ATOM 184 NE ARG A 12 3.209 -1.541 -7.748 1.00 0.00 N ATOM 185 CZ ARG A 12 3.975 -2.393 -8.373 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.468 -3.500 -8.842 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.245 -2.137 -8.531 1.00 0.00 N ATOM 0 H ARG A 12 -0.984 -2.151 -4.308 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.078 -3.505 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.512 -3.932 -5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.153 -3.571 -7.315 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.897 -1.153 -6.768 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.163 -1.488 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.335 -0.884 -5.728 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.416 -2.623 -5.928 1.00 0.00 H new ATOM 0 HE ARG A 12 2.804 -0.753 -8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.475 -3.698 -8.720 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.065 -4.167 -9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.640 -1.270 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.843 -2.804 -9.020 1.00 0.00 H new