USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 170:sc= 1.2 USER MOD Single : A 14 ASN : amide:sc= -0.775 K(o=-0.77,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.392 -1.960 1.800 1.00 0.00 N ATOM 47 CA LEU A 3 11.840 -0.724 2.325 1.00 0.00 C ATOM 48 C LEU A 3 10.777 -0.154 1.396 1.00 0.00 C ATOM 49 O LEU A 3 9.593 -0.133 1.726 1.00 0.00 O ATOM 50 CB LEU A 3 12.939 0.313 2.562 1.00 0.00 C ATOM 51 CG LEU A 3 12.436 1.693 2.990 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.565 1.585 4.230 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.606 2.629 3.239 1.00 0.00 C ATOM 0 HA LEU A 3 11.371 -0.959 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.617 -0.065 3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.521 0.421 1.647 1.00 0.00 H new ATOM 0 HG LEU A 3 11.830 2.104 2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.217 2.577 4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.707 0.947 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.145 1.153 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.232 3.607 3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.237 2.221 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.190 2.732 2.325 1.00 0.00 H new ATOM 65 N ILE A 4 11.211 0.274 0.229 1.00 0.00 N ATOM 66 CA ILE A 4 10.355 0.973 -0.720 1.00 0.00 C ATOM 67 C ILE A 4 9.155 0.132 -1.147 1.00 0.00 C ATOM 68 O ILE A 4 8.057 0.653 -1.348 1.00 0.00 O ATOM 69 CB ILE A 4 11.176 1.396 -1.949 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.225 2.427 -1.527 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.281 1.942 -3.050 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.640 3.732 -1.024 1.00 0.00 C ATOM 0 H ILE A 4 12.170 0.149 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 4 9.962 1.858 -0.219 1.00 0.00 H new ATOM 0 HB ILE A 4 11.682 0.520 -2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.850 1.995 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.876 2.636 -2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.892 2.232 -3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.570 1.174 -3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.738 2.812 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.447 4.409 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.039 4.189 -1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.012 3.538 -0.154 1.00 0.00 H new ATOM 84 N HIS A 5 9.356 -1.172 -1.241 1.00 0.00 N ATOM 85 CA HIS A 5 8.300 -2.072 -1.697 1.00 0.00 C ATOM 86 C HIS A 5 7.295 -2.306 -0.582 1.00 0.00 C ATOM 87 O HIS A 5 6.147 -2.683 -0.827 1.00 0.00 O ATOM 88 CB HIS A 5 8.889 -3.399 -2.175 1.00 0.00 C ATOM 89 CG HIS A 5 9.896 -3.231 -3.266 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.665 -3.580 -4.577 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.149 -2.732 -3.226 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.737 -3.305 -5.295 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.652 -2.789 -4.498 1.00 0.00 N ATOM 0 H HIS A 5 10.236 -1.633 -1.010 1.00 0.00 H new ATOM 0 HA HIS A 5 7.787 -1.606 -2.539 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.356 -3.908 -1.332 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.083 -4.042 -2.528 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.661 -2.357 -2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.847 -3.474 -6.356 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.582 -2.482 -4.783 1.00 0.00 H new ATOM 102 N ALA A 6 7.733 -2.048 0.640 1.00 0.00 N ATOM 103 CA ALA A 6 6.876 -2.140 1.801 1.00 0.00 C ATOM 104 C ALA A 6 6.145 -0.828 1.969 1.00 0.00 C ATOM 105 O ALA A 6 4.989 -0.790 2.373 1.00 0.00 O ATOM 106 CB ALA A 6 7.701 -2.448 3.035 1.00 0.00 C ATOM 0 H ALA A 6 8.692 -1.770 0.850 1.00 0.00 H new ATOM 0 HA ALA A 6 6.154 -2.945 1.666 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.046 -2.515 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.220 -3.397 2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.431 -1.654 3.192 1.00 0.00 H new ATOM 112 N VAL A 7 6.855 0.245 1.641 1.00 0.00 N ATOM 113 CA VAL A 7 6.315 1.588 1.677 1.00 0.00 C ATOM 114 C VAL A 7 5.190 1.758 0.671 1.00 0.00 C ATOM 115 O VAL A 7 4.066 2.090 1.031 1.00 0.00 O ATOM 116 CB VAL A 7 7.416 2.629 1.383 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.827 4.009 1.124 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.409 2.676 2.526 1.00 0.00 C ATOM 0 H VAL A 7 7.829 0.201 1.341 1.00 0.00 H new ATOM 0 HA VAL A 7 5.920 1.749 2.680 1.00 0.00 H new ATOM 0 HB VAL A 7 7.936 2.321 0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.632 4.716 0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.158 3.964 0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.269 4.337 2.001 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.181 3.414 2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.893 2.953 3.445 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.869 1.695 2.649 1.00 0.00 H new ATOM 128 N ARG A 8 5.495 1.520 -0.590 1.00 0.00 N ATOM 129 CA ARG A 8 4.525 1.722 -1.649 1.00 0.00 C ATOM 130 C ARG A 8 3.419 0.680 -1.561 1.00 0.00 C ATOM 131 O ARG A 8 2.261 0.965 -1.846 1.00 0.00 O ATOM 132 CB ARG A 8 5.226 1.703 -3.003 1.00 0.00 C ATOM 133 CG ARG A 8 6.293 2.782 -3.111 1.00 0.00 C ATOM 134 CD ARG A 8 7.040 2.725 -4.433 1.00 0.00 C ATOM 135 NE ARG A 8 6.225 3.178 -5.560 1.00 0.00 N ATOM 136 CZ ARG A 8 6.737 3.638 -6.702 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.053 3.720 -6.858 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.935 4.028 -7.684 1.00 0.00 N ATOM 0 H ARG A 8 6.406 1.187 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 8 4.056 2.699 -1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.682 0.726 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.489 1.842 -3.794 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.828 3.762 -3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.002 2.672 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.936 3.342 -4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.370 1.702 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 8 5.210 3.140 -5.467 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.675 3.431 -6.103 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.442 4.072 -7.733 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.923 3.977 -7.567 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.330 4.379 -8.556 1.00 0.00 H new ATOM 152 N GLY A 9 3.774 -0.512 -1.107 1.00 0.00 N ATOM 153 CA GLY A 9 2.777 -1.529 -0.837 1.00 0.00 C ATOM 154 C GLY A 9 2.032 -1.255 0.452 1.00 0.00 C ATOM 155 O GLY A 9 1.152 -2.017 0.847 1.00 0.00 O ATOM 0 H GLY A 9 4.736 -0.795 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.069 -1.573 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.259 -2.505 -0.778 1.00 0.00 H new ATOM 159 N TYR A 10 2.421 -0.188 1.128 1.00 0.00 N ATOM 160 CA TYR A 10 1.698 0.306 2.277 1.00 0.00 C ATOM 161 C TYR A 10 0.682 1.375 1.857 1.00 0.00 C ATOM 162 O TYR A 10 -0.525 1.174 1.984 1.00 0.00 O ATOM 163 CB TYR A 10 2.698 0.845 3.309 1.00 0.00 C ATOM 164 CG TYR A 10 2.160 1.907 4.230 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.168 1.632 5.159 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.666 3.193 4.165 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.696 2.620 6.002 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.203 4.184 4.999 1.00 0.00 C ATOM 169 CZ TYR A 10 1.217 3.896 5.917 1.00 0.00 C ATOM 170 OH TYR A 10 0.755 4.885 6.755 1.00 0.00 O ATOM 0 H TYR A 10 3.249 0.358 0.892 1.00 0.00 H new ATOM 0 HA TYR A 10 1.134 -0.507 2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.057 0.011 3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.560 1.249 2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.760 0.634 5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.439 3.423 3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.076 2.395 6.723 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.610 5.182 4.935 1.00 0.00 H new ATOM 0 HH TYR A 10 1.227 5.722 6.565 1.00 0.00 H new ATOM 180 N TRP A 11 1.166 2.495 1.318 1.00 0.00 N ATOM 181 CA TRP A 11 0.299 3.650 1.098 1.00 0.00 C ATOM 182 C TRP A 11 -0.551 3.532 -0.167 1.00 0.00 C ATOM 183 O TRP A 11 -1.639 4.106 -0.229 1.00 0.00 O ATOM 184 CB TRP A 11 1.083 4.969 1.108 1.00 0.00 C ATOM 185 CG TRP A 11 2.123 5.127 0.041 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.419 4.717 0.093 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.966 5.799 -1.213 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.074 5.068 -1.062 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.202 5.736 -1.879 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.894 6.438 -1.840 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.398 6.291 -3.141 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.090 6.991 -3.091 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.333 6.913 -3.730 1.00 0.00 C ATOM 0 H TRP A 11 2.136 2.625 1.031 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.391 3.660 1.942 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.373 5.791 1.019 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.569 5.072 2.078 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.868 4.191 0.923 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.050 4.864 -1.276 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.070 6.499 -1.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.356 6.232 -3.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.270 7.492 -3.584 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.453 7.353 -4.709 1.00 0.00 H new ATOM 204 N LEU A 12 -0.102 2.763 -1.156 1.00 0.00 N ATOM 205 CA LEU A 12 -0.886 2.579 -2.372 1.00 0.00 C ATOM 206 C LEU A 12 -2.020 1.636 -2.063 1.00 0.00 C ATOM 207 O LEU A 12 -3.006 1.536 -2.789 1.00 0.00 O ATOM 208 CB LEU A 12 -0.023 2.014 -3.499 1.00 0.00 C ATOM 209 CG LEU A 12 1.060 2.958 -4.010 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.966 2.255 -5.006 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.418 4.174 -4.643 1.00 0.00 C ATOM 0 H LEU A 12 0.788 2.264 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.273 3.542 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.450 1.096 -3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.671 1.742 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 12 1.674 3.276 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.730 2.949 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.444 1.402 -4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.375 1.909 -5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.194 4.847 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.211 3.861 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.192 4.691 -3.902 1.00 0.00 H new ATOM 223 N THR A 13 -1.832 0.939 -0.970 1.00 0.00 N ATOM 224 CA THR A 13 -2.773 0.005 -0.450 1.00 0.00 C ATOM 225 C THR A 13 -3.728 0.668 0.552 1.00 0.00 C ATOM 226 O THR A 13 -4.794 0.139 0.847 1.00 0.00 O ATOM 227 CB THR A 13 -1.956 -1.085 0.229 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.861 -1.436 -0.625 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.776 -2.302 0.484 1.00 0.00 C ATOM 0 H THR A 13 -0.986 1.016 -0.405 1.00 0.00 H new ATOM 0 HA THR A 13 -3.398 -0.399 -1.247 1.00 0.00 H new ATOM 0 HB THR A 13 -1.601 -0.705 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.242 -2.020 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.161 -3.060 0.970 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.615 -2.046 1.131 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.153 -2.692 -0.462 1.00 0.00 H new ATOM 237 N ASN A 14 -3.343 1.839 1.060 1.00 0.00 N ATOM 238 CA ASN A 14 -4.118 2.517 2.105 1.00 0.00 C ATOM 239 C ASN A 14 -4.989 3.647 1.562 1.00 0.00 C ATOM 240 O ASN A 14 -6.201 3.652 1.772 1.00 0.00 O ATOM 241 CB ASN A 14 -3.197 3.089 3.182 1.00 0.00 C ATOM 242 CG ASN A 14 -2.841 2.091 4.273 1.00 0.00 C ATOM 243 OD1 ASN A 14 -2.634 2.469 5.428 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.750 0.820 3.920 1.00 0.00 N ATOM 0 H ASN A 14 -2.503 2.338 0.768 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.772 1.755 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.279 3.444 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.678 3.955 3.637 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.501 0.115 4.614 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.929 0.545 2.954 1.00 0.00 H new