USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 6 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 90:sc= 0.00103 USER MOD Single : A 10 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.12) USER MOD Single : A 14 ASN : amide:sc= 0.416 X(o=0.42,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.021 -18.049 -0.613 1.00 0.00 N ATOM 64 CA ALA A 5 -1.918 -16.946 -0.159 1.00 0.00 C ATOM 65 C ALA A 5 -2.335 -16.068 -1.330 1.00 0.00 C ATOM 66 O ALA A 5 -3.489 -15.761 -1.500 1.00 0.00 O ATOM 67 CB ALA A 5 -1.087 -16.111 0.807 1.00 0.00 C ATOM 0 HA ALA A 5 -2.823 -17.346 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.687 -15.281 1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.768 -16.733 1.644 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.210 -15.721 0.290 1.00 0.00 H new ATOM 73 N THR A 6 -1.394 -15.642 -2.120 1.00 0.00 N ATOM 74 CA THR A 6 -1.724 -14.745 -3.261 1.00 0.00 C ATOM 75 C THR A 6 -2.863 -15.327 -4.096 1.00 0.00 C ATOM 76 O THR A 6 -3.788 -14.626 -4.457 1.00 0.00 O ATOM 77 CB THR A 6 -0.428 -14.665 -4.062 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.145 -15.940 -4.623 1.00 0.00 O ATOM 79 CG2 THR A 6 0.711 -14.253 -3.125 1.00 0.00 C ATOM 0 H THR A 6 -0.406 -15.877 -2.025 1.00 0.00 H new ATOM 0 HA THR A 6 -2.068 -13.762 -2.939 1.00 0.00 H new ATOM 0 HB THR A 6 -0.529 -13.932 -4.862 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.686 -15.893 -5.140 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.642 -14.193 -3.689 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.488 -13.280 -2.688 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.814 -14.993 -2.331 1.00 0.00 H new ATOM 87 N CYS A 7 -2.840 -16.596 -4.385 1.00 0.00 N ATOM 88 CA CYS A 7 -3.969 -17.171 -5.165 1.00 0.00 C ATOM 89 C CYS A 7 -5.270 -16.726 -4.497 1.00 0.00 C ATOM 90 O CYS A 7 -6.171 -16.211 -5.127 1.00 0.00 O ATOM 91 CB CYS A 7 -3.797 -18.686 -5.068 1.00 0.00 C ATOM 92 SG CYS A 7 -4.946 -19.502 -6.203 1.00 0.00 S ATOM 0 H CYS A 7 -2.103 -17.250 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.990 -16.852 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.771 -18.962 -5.312 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.982 -19.018 -4.046 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.796 -20.791 -6.120 1.00 0.00 H new ATOM 97 N ALA A 8 -5.345 -16.903 -3.207 1.00 0.00 N ATOM 98 CA ALA A 8 -6.549 -16.477 -2.441 1.00 0.00 C ATOM 99 C ALA A 8 -6.536 -14.969 -2.260 1.00 0.00 C ATOM 100 O ALA A 8 -7.470 -14.261 -2.568 1.00 0.00 O ATOM 101 CB ALA A 8 -6.346 -17.110 -1.074 1.00 0.00 C ATOM 0 H ALA A 8 -4.611 -17.332 -2.643 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.479 -16.761 -2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.185 -16.855 -0.427 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.285 -18.193 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.422 -16.736 -0.633 1.00 0.00 H new ATOM 107 N THR A 9 -5.447 -14.506 -1.739 1.00 0.00 N ATOM 108 CA THR A 9 -5.242 -13.069 -1.467 1.00 0.00 C ATOM 109 C THR A 9 -5.429 -12.247 -2.747 1.00 0.00 C ATOM 110 O THR A 9 -5.606 -11.046 -2.723 1.00 0.00 O ATOM 111 CB THR A 9 -3.805 -13.026 -0.961 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.783 -13.436 0.402 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.221 -11.614 -1.074 1.00 0.00 C ATOM 0 H THR A 9 -4.655 -15.093 -1.479 1.00 0.00 H new ATOM 0 HA THR A 9 -5.949 -12.645 -0.754 1.00 0.00 H new ATOM 0 HB THR A 9 -3.200 -13.696 -1.572 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.661 -14.407 0.450 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.195 -11.614 -0.706 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.232 -11.298 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.820 -10.924 -0.480 1.00 0.00 H new ATOM 121 N GLN A 10 -5.383 -12.877 -3.875 1.00 0.00 N ATOM 122 CA GLN A 10 -5.551 -12.109 -5.131 1.00 0.00 C ATOM 123 C GLN A 10 -6.805 -11.242 -5.020 1.00 0.00 C ATOM 124 O GLN A 10 -6.871 -10.154 -5.553 1.00 0.00 O ATOM 125 CB GLN A 10 -5.713 -13.160 -6.227 1.00 0.00 C ATOM 126 CG GLN A 10 -5.146 -12.622 -7.541 1.00 0.00 C ATOM 127 CD GLN A 10 -4.274 -13.695 -8.193 1.00 0.00 C ATOM 128 OE1 GLN A 10 -4.416 -13.981 -9.366 1.00 0.00 O ATOM 129 NE2 GLN A 10 -3.371 -14.308 -7.478 1.00 0.00 N ATOM 0 H GLN A 10 -5.238 -13.881 -3.986 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.710 -11.448 -5.340 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.196 -14.077 -5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.766 -13.413 -6.350 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.957 -12.340 -8.212 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.558 -11.723 -7.356 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.251 -14.069 -6.494 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.785 -15.026 -7.903 1.00 0.00 H new ATOM 138 N ARG A 11 -7.799 -11.716 -4.316 1.00 0.00 N ATOM 139 CA ARG A 11 -9.044 -10.910 -4.157 1.00 0.00 C ATOM 140 C ARG A 11 -8.898 -9.913 -2.995 1.00 0.00 C ATOM 141 O ARG A 11 -9.258 -8.762 -3.121 1.00 0.00 O ATOM 142 CB ARG A 11 -10.177 -11.912 -3.888 1.00 0.00 C ATOM 143 CG ARG A 11 -9.763 -12.937 -2.826 1.00 0.00 C ATOM 144 CD ARG A 11 -10.776 -12.923 -1.680 1.00 0.00 C ATOM 145 NE ARG A 11 -11.328 -14.306 -1.636 1.00 0.00 N ATOM 146 CZ ARG A 11 -12.271 -14.667 -2.466 1.00 0.00 C ATOM 147 NH1 ARG A 11 -12.723 -13.825 -3.357 1.00 0.00 N ATOM 148 NH2 ARG A 11 -12.759 -15.876 -2.409 1.00 0.00 N ATOM 0 H ARG A 11 -7.803 -12.622 -3.847 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.252 -10.320 -5.050 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.068 -11.379 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.439 -12.427 -4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.711 -13.932 -3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.768 -12.703 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.300 -12.658 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.563 -12.190 -1.858 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.968 -14.975 -0.955 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.340 -12.881 -3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.459 -14.112 -4.002 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.405 -16.537 -1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.495 -16.160 -3.056 1.00 0.00 H new ATOM 162 N LEU A 12 -8.372 -10.331 -1.871 1.00 0.00 N ATOM 163 CA LEU A 12 -8.212 -9.379 -0.732 1.00 0.00 C ATOM 164 C LEU A 12 -7.065 -8.454 -0.986 1.00 0.00 C ATOM 165 O LEU A 12 -7.013 -7.369 -0.447 1.00 0.00 O ATOM 166 CB LEU A 12 -8.047 -10.243 0.537 1.00 0.00 C ATOM 167 CG LEU A 12 -6.598 -10.283 1.070 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.654 -10.687 -0.029 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.152 -8.937 1.590 1.00 0.00 C ATOM 0 H LEU A 12 -8.049 -11.282 -1.694 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.076 -8.727 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.702 -9.857 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.374 -11.260 0.320 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.581 -11.006 1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.635 -10.712 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.927 -11.676 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.715 -9.966 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.128 -9.009 1.955 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.200 -8.202 0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.807 -8.626 2.404 1.00 0.00 H new ATOM 181 N ALA A 13 -6.161 -8.831 -1.820 1.00 0.00 N ATOM 182 CA ALA A 13 -5.047 -7.915 -2.107 1.00 0.00 C ATOM 183 C ALA A 13 -5.625 -6.535 -2.252 1.00 0.00 C ATOM 184 O ALA A 13 -5.103 -5.561 -1.769 1.00 0.00 O ATOM 185 CB ALA A 13 -4.517 -8.394 -3.438 1.00 0.00 C ATOM 0 H ALA A 13 -6.142 -9.724 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.272 -7.894 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.677 -7.769 -3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.186 -9.428 -3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.306 -8.330 -4.188 1.00 0.00 H new ATOM 191 N ASN A 14 -6.756 -6.511 -2.870 1.00 0.00 N ATOM 192 CA ASN A 14 -7.518 -5.271 -3.077 1.00 0.00 C ATOM 193 C ASN A 14 -7.892 -4.650 -1.733 1.00 0.00 C ATOM 194 O ASN A 14 -7.725 -3.474 -1.492 1.00 0.00 O ATOM 195 CB ASN A 14 -8.775 -5.790 -3.754 1.00 0.00 C ATOM 196 CG ASN A 14 -8.499 -6.083 -5.225 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.236 -5.187 -6.002 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.551 -7.319 -5.638 1.00 0.00 N ATOM 0 H ASN A 14 -7.203 -7.342 -3.258 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.977 -4.510 -3.639 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.119 -6.695 -3.254 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.574 -5.054 -3.666 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.370 -7.537 -6.618 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.772 -8.067 -4.981 1.00 0.00 H new ATOM 205 N PHE A 15 -8.409 -5.467 -0.870 1.00 0.00 N ATOM 206 CA PHE A 15 -8.838 -5.019 0.480 1.00 0.00 C ATOM 207 C PHE A 15 -7.688 -4.296 1.167 1.00 0.00 C ATOM 208 O PHE A 15 -7.871 -3.359 1.917 1.00 0.00 O ATOM 209 CB PHE A 15 -9.203 -6.362 1.152 1.00 0.00 C ATOM 210 CG PHE A 15 -8.669 -6.533 2.556 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.605 -5.478 3.462 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.277 -7.807 2.951 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.144 -5.709 4.761 1.00 0.00 C ATOM 214 CE2 PHE A 15 -7.810 -8.046 4.235 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.742 -6.995 5.151 1.00 0.00 C ATOM 0 H PHE A 15 -8.558 -6.460 -1.048 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.664 -4.308 0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.289 -6.457 1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.826 -7.176 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.910 -4.486 3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.337 -8.624 2.247 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.097 -4.894 5.468 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.501 -9.040 4.524 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.382 -7.171 6.154 1.00 0.00 H new ATOM 225 N LEU A 16 -6.509 -4.741 0.918 1.00 0.00 N ATOM 226 CA LEU A 16 -5.321 -4.133 1.558 1.00 0.00 C ATOM 227 C LEU A 16 -4.716 -3.012 0.718 1.00 0.00 C ATOM 228 O LEU A 16 -4.472 -1.926 1.204 1.00 0.00 O ATOM 229 CB LEU A 16 -4.391 -5.322 1.630 1.00 0.00 C ATOM 230 CG LEU A 16 -4.989 -6.333 2.587 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.010 -7.485 2.803 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.302 -5.659 3.924 1.00 0.00 C ATOM 0 H LEU A 16 -6.306 -5.516 0.286 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.535 -3.659 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.262 -5.764 0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.404 -5.012 1.972 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.912 -6.726 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.446 -8.208 3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.804 -7.971 1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.081 -7.099 3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.732 -6.390 4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.384 -5.257 4.352 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.014 -4.849 3.765 1.00 0.00 H new ATOM 244 N VAL A 17 -4.468 -3.258 -0.531 1.00 0.00 N ATOM 245 CA VAL A 17 -3.876 -2.191 -1.375 1.00 0.00 C ATOM 246 C VAL A 17 -4.892 -1.065 -1.517 1.00 0.00 C ATOM 247 O VAL A 17 -4.555 0.102 -1.509 1.00 0.00 O ATOM 248 CB VAL A 17 -3.561 -2.871 -2.704 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.434 -3.879 -2.470 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.795 -3.615 -3.216 1.00 0.00 C ATOM 0 H VAL A 17 -4.647 -4.144 -1.003 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.973 -1.744 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.265 -2.124 -3.440 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.192 -4.378 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.552 -3.358 -2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.755 -4.620 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.561 -4.097 -4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.092 -4.370 -2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.612 -2.908 -3.360 1.00 0.00 H new ATOM 260 N ARG A 18 -6.141 -1.413 -1.596 1.00 0.00 N ATOM 261 CA ARG A 18 -7.198 -0.381 -1.676 1.00 0.00 C ATOM 262 C ARG A 18 -7.436 0.162 -0.266 1.00 0.00 C ATOM 263 O ARG A 18 -7.966 1.238 -0.075 1.00 0.00 O ATOM 264 CB ARG A 18 -8.423 -1.130 -2.189 1.00 0.00 C ATOM 265 CG ARG A 18 -9.445 -0.134 -2.741 1.00 0.00 C ATOM 266 CD ARG A 18 -10.547 0.099 -1.704 1.00 0.00 C ATOM 267 NE ARG A 18 -11.785 0.331 -2.502 1.00 0.00 N ATOM 268 CZ ARG A 18 -12.961 0.141 -1.963 1.00 0.00 C ATOM 269 NH1 ARG A 18 -13.060 -0.242 -0.718 1.00 0.00 N ATOM 270 NH2 ARG A 18 -14.040 0.338 -2.671 1.00 0.00 N ATOM 0 H ARG A 18 -6.475 -2.377 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.951 0.461 -2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.130 -1.834 -2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.868 -1.713 -1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.955 0.809 -2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.877 -0.516 -3.666 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.658 -0.762 -1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.319 0.957 -1.071 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.714 0.639 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.218 -0.394 -0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.979 -0.389 -0.301 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.965 0.639 -3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.958 0.190 -2.253 1.00 0.00 H new