USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= -0.138 K(o=-0.14,f=-2.3!) USER MOD Single : A 14 SER OG : rot 86:sc= 0.855 USER MOD Single : A 16 THR OG1 : rot -34:sc= 0.248 USER MOD Single : A 17 GLN : amide:sc= -0.289 K(o=-0.29,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.062 -1.443 2.369 1.00 0.00 N ATOM 77 CA PHE A 7 -5.134 -2.547 1.988 1.00 0.00 C ATOM 78 C PHE A 7 -4.132 -2.055 0.940 1.00 0.00 C ATOM 79 O PHE A 7 -2.943 -2.281 1.051 1.00 0.00 O ATOM 80 CB PHE A 7 -6.034 -3.636 1.401 1.00 0.00 C ATOM 81 CG PHE A 7 -5.665 -4.971 2.002 1.00 0.00 C ATOM 82 CD1 PHE A 7 -4.414 -5.538 1.732 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.575 -5.641 2.829 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.073 -6.777 2.289 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.233 -6.879 3.385 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.982 -7.447 3.116 1.00 0.00 C ATOM 0 HA PHE A 7 -4.554 -2.912 2.836 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.080 -3.409 1.607 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.923 -3.670 0.317 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.712 -5.020 1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.540 -5.203 3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.108 -7.216 2.080 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.935 -7.397 4.022 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.718 -8.402 3.546 1.00 0.00 H new ATOM 96 N PHE A 8 -4.602 -1.386 -0.077 1.00 0.00 N ATOM 97 CA PHE A 8 -3.676 -0.881 -1.130 1.00 0.00 C ATOM 98 C PHE A 8 -2.658 0.086 -0.519 1.00 0.00 C ATOM 99 O PHE A 8 -1.484 -0.211 -0.424 1.00 0.00 O ATOM 100 CB PHE A 8 -4.573 -0.155 -2.132 1.00 0.00 C ATOM 101 CG PHE A 8 -4.889 -1.075 -3.286 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.851 -1.706 -3.983 1.00 0.00 C ATOM 103 CD2 PHE A 8 -6.220 -1.300 -3.659 1.00 0.00 C ATOM 104 CE1 PHE A 8 -4.144 -2.559 -5.053 1.00 0.00 C ATOM 105 CE2 PHE A 8 -6.513 -2.154 -4.728 1.00 0.00 C ATOM 106 CZ PHE A 8 -5.475 -2.784 -5.426 1.00 0.00 C ATOM 0 H PHE A 8 -5.587 -1.167 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.108 -1.684 -1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.495 0.165 -1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.076 0.744 -2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.824 -1.534 -3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.021 -0.814 -3.121 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.343 -3.044 -5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.540 -2.327 -5.015 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.701 -3.443 -6.251 1.00 0.00 H new ATOM 116 N ARG A 9 -3.099 1.243 -0.105 1.00 0.00 N ATOM 117 CA ARG A 9 -2.156 2.226 0.500 1.00 0.00 C ATOM 118 C ARG A 9 -1.254 1.532 1.523 1.00 0.00 C ATOM 119 O ARG A 9 -0.087 1.847 1.652 1.00 0.00 O ATOM 120 CB ARG A 9 -3.048 3.263 1.184 1.00 0.00 C ATOM 121 CG ARG A 9 -3.659 2.657 2.449 1.00 0.00 C ATOM 122 CD ARG A 9 -4.484 3.719 3.179 1.00 0.00 C ATOM 123 NE ARG A 9 -3.486 4.708 3.671 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.747 5.427 4.728 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.951 5.895 4.919 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.805 5.679 5.595 1.00 0.00 N ATOM 0 H ARG A 9 -4.070 1.550 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.501 2.681 -0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.465 4.149 1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.837 3.584 0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.290 1.807 2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.871 2.282 3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.207 4.186 2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.048 3.283 4.004 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.598 4.824 3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.688 5.699 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.155 6.457 5.746 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.864 5.314 5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.009 6.241 6.421 1.00 0.00 H new ATOM 140 N LEU A 10 -1.784 0.588 2.252 1.00 0.00 N ATOM 141 CA LEU A 10 -0.957 -0.126 3.265 1.00 0.00 C ATOM 142 C LEU A 10 0.167 -0.904 2.574 1.00 0.00 C ATOM 143 O LEU A 10 1.333 -0.710 2.854 1.00 0.00 O ATOM 144 CB LEU A 10 -1.922 -1.085 3.962 1.00 0.00 C ATOM 145 CG LEU A 10 -1.241 -1.696 5.187 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.878 -1.134 6.459 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.414 -3.216 5.160 1.00 0.00 C ATOM 0 H LEU A 10 -2.755 0.280 2.190 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.485 0.559 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.825 -0.554 4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.229 -1.872 3.274 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.179 -1.449 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.392 -1.570 7.332 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.757 -0.051 6.479 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.940 -1.380 6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.929 -3.653 6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.476 -3.462 5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.961 -3.618 4.254 1.00 0.00 H new ATOM 159 N PHE A 11 -0.176 -1.783 1.672 1.00 0.00 N ATOM 160 CA PHE A 11 0.874 -2.571 0.963 1.00 0.00 C ATOM 161 C PHE A 11 1.859 -1.629 0.266 1.00 0.00 C ATOM 162 O PHE A 11 3.060 -1.782 0.373 1.00 0.00 O ATOM 163 CB PHE A 11 0.112 -3.408 -0.066 1.00 0.00 C ATOM 164 CG PHE A 11 1.027 -4.469 -0.627 1.00 0.00 C ATOM 165 CD1 PHE A 11 2.113 -4.104 -1.432 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.790 -5.819 -0.343 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.961 -5.089 -1.953 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.639 -6.804 -0.865 1.00 0.00 C ATOM 169 CZ PHE A 11 2.724 -6.439 -1.669 1.00 0.00 C ATOM 0 H PHE A 11 -1.136 -1.990 1.395 1.00 0.00 H new ATOM 0 HA PHE A 11 1.456 -3.193 1.643 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.758 -3.872 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.257 -2.770 -0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.297 -3.063 -1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.047 -6.101 0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.798 -4.807 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.456 -7.846 -0.646 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.379 -7.198 -2.070 1.00 0.00 H new ATOM 179 N ASN A 12 1.360 -0.654 -0.445 1.00 0.00 N ATOM 180 CA ASN A 12 2.270 0.297 -1.146 1.00 0.00 C ATOM 181 C ASN A 12 3.195 0.981 -0.136 1.00 0.00 C ATOM 182 O ASN A 12 4.403 0.953 -0.268 1.00 0.00 O ATOM 183 CB ASN A 12 1.343 1.320 -1.803 1.00 0.00 C ATOM 184 CG ASN A 12 2.050 1.952 -3.004 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.176 1.615 -3.307 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.430 2.862 -3.706 1.00 0.00 N ATOM 0 H ASN A 12 0.364 -0.475 -0.571 1.00 0.00 H new ATOM 0 HA ASN A 12 2.908 -0.201 -1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.420 0.837 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.066 2.091 -1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.892 3.289 -4.509 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.484 3.145 -3.452 1.00 0.00 H new ATOM 193 N ARG A 13 2.638 1.595 0.872 1.00 0.00 N ATOM 194 CA ARG A 13 3.487 2.279 1.889 1.00 0.00 C ATOM 195 C ARG A 13 4.518 1.300 2.460 1.00 0.00 C ATOM 196 O ARG A 13 5.699 1.582 2.500 1.00 0.00 O ATOM 197 CB ARG A 13 2.514 2.728 2.980 1.00 0.00 C ATOM 198 CG ARG A 13 1.639 3.864 2.445 1.00 0.00 C ATOM 199 CD ARG A 13 2.039 5.178 3.120 1.00 0.00 C ATOM 200 NE ARG A 13 0.793 5.993 3.143 1.00 0.00 N ATOM 201 CZ ARG A 13 0.745 7.131 2.507 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.823 7.856 2.386 1.00 0.00 N ATOM 203 NH2 ARG A 13 -0.380 7.545 1.992 1.00 0.00 N ATOM 0 H ARG A 13 1.633 1.653 1.035 1.00 0.00 H new ATOM 0 HA ARG A 13 4.042 3.117 1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.890 1.891 3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.065 3.062 3.859 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.754 3.948 1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.588 3.649 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.417 5.005 4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.830 5.682 2.565 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.024 5.661 3.656 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.703 7.533 2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.786 8.746 1.889 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.223 6.979 2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.416 8.435 1.495 1.00 0.00 H new ATOM 217 N SER A 14 4.080 0.151 2.897 1.00 0.00 N ATOM 218 CA SER A 14 5.035 -0.844 3.462 1.00 0.00 C ATOM 219 C SER A 14 6.119 -1.177 2.433 1.00 0.00 C ATOM 220 O SER A 14 7.287 -1.267 2.753 1.00 0.00 O ATOM 221 CB SER A 14 4.188 -2.079 3.768 1.00 0.00 C ATOM 222 OG SER A 14 3.189 -1.737 4.719 1.00 0.00 O ATOM 0 H SER A 14 3.103 -0.142 2.887 1.00 0.00 H new ATOM 0 HA SER A 14 5.544 -0.470 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.725 -2.452 2.855 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.818 -2.879 4.156 1.00 0.00 H new ATOM 0 HG SER A 14 2.407 -1.372 4.255 1.00 0.00 H new ATOM 228 N PHE A 15 5.739 -1.359 1.198 1.00 0.00 N ATOM 229 CA PHE A 15 6.748 -1.685 0.148 1.00 0.00 C ATOM 230 C PHE A 15 7.748 -0.536 0.004 1.00 0.00 C ATOM 231 O PHE A 15 8.946 -0.738 0.013 1.00 0.00 O ATOM 232 CB PHE A 15 5.938 -1.857 -1.138 1.00 0.00 C ATOM 233 CG PHE A 15 6.424 -3.080 -1.878 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.080 -4.358 -1.422 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.219 -2.935 -3.022 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.530 -5.491 -2.109 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.668 -4.070 -3.710 1.00 0.00 C ATOM 238 CZ PHE A 15 7.324 -5.347 -3.253 1.00 0.00 C ATOM 0 H PHE A 15 4.775 -1.296 0.870 1.00 0.00 H new ATOM 0 HA PHE A 15 7.324 -2.579 0.389 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.879 -1.958 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.042 -0.973 -1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.467 -4.470 -0.540 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.486 -1.949 -3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.265 -6.477 -1.757 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.280 -3.959 -4.593 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.671 -6.222 -3.783 1.00 0.00 H new ATOM 248 N THR A 16 7.266 0.670 -0.128 1.00 0.00 N ATOM 249 CA THR A 16 8.191 1.831 -0.272 1.00 0.00 C ATOM 250 C THR A 16 9.091 1.945 0.961 1.00 0.00 C ATOM 251 O THR A 16 10.280 2.174 0.854 1.00 0.00 O ATOM 252 CB THR A 16 7.277 3.053 -0.385 1.00 0.00 C ATOM 253 OG1 THR A 16 6.474 3.150 0.783 1.00 0.00 O ATOM 254 CG2 THR A 16 6.380 2.911 -1.615 1.00 0.00 C ATOM 0 H THR A 16 6.273 0.902 -0.142 1.00 0.00 H new ATOM 0 HA THR A 16 8.848 1.732 -1.136 1.00 0.00 H new ATOM 0 HB THR A 16 7.883 3.953 -0.485 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.255 2.251 1.105 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.730 3.782 -1.694 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.998 2.838 -2.510 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.772 2.012 -1.520 1.00 0.00 H new ATOM 262 N GLN A 17 8.534 1.785 2.130 1.00 0.00 N ATOM 263 CA GLN A 17 9.360 1.884 3.369 1.00 0.00 C ATOM 264 C GLN A 17 10.415 0.775 3.390 1.00 0.00 C ATOM 265 O GLN A 17 11.592 1.028 3.554 1.00 0.00 O ATOM 266 CB GLN A 17 8.369 1.704 4.520 1.00 0.00 C ATOM 267 CG GLN A 17 7.359 2.854 4.509 1.00 0.00 C ATOM 268 CD GLN A 17 8.052 4.147 4.944 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.199 4.130 5.341 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.397 5.275 4.884 1.00 0.00 N ATOM 0 H GLN A 17 7.544 1.590 2.282 1.00 0.00 H new ATOM 0 HA GLN A 17 9.894 2.832 3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.851 0.750 4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.900 1.682 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.938 2.973 3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.530 2.630 5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.433 5.288 4.550 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.849 6.143 5.171 1.00 0.00 H new