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 Set 1.1: A 13 THR OG1 : rot -97:sc= 1.25 USER MOD Set 1.2: A 14 ASN : amide:sc= 1.15 K(o=2.4,f=1.2) USER MOD Single : A 5 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.506 1.432 2.352 1.00 0.00 N ATOM 47 CA LEU A 3 -12.326 0.802 2.922 1.00 0.00 C ATOM 48 C LEU A 3 -11.428 0.219 1.858 1.00 0.00 C ATOM 49 O LEU A 3 -10.227 0.084 2.064 1.00 0.00 O ATOM 50 CB LEU A 3 -12.704 -0.290 3.924 1.00 0.00 C ATOM 51 CG LEU A 3 -13.758 -1.297 3.462 1.00 0.00 C ATOM 52 CD1 LEU A 3 -13.125 -2.411 2.644 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.482 -1.873 4.657 1.00 0.00 C ATOM 0 HA LEU A 3 -11.779 1.588 3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.800 -0.838 4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.065 0.190 4.834 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.475 -0.776 2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.896 -3.114 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.639 -1.986 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.385 -2.933 3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.231 -2.589 4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.767 -2.376 5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.971 -1.070 5.208 1.00 0.00 H new ATOM 65 N ILE A 4 -12.016 -0.136 0.729 1.00 0.00 N ATOM 66 CA ILE A 4 -11.268 -0.716 -0.363 1.00 0.00 C ATOM 67 C ILE A 4 -10.132 0.212 -0.786 1.00 0.00 C ATOM 68 O ILE A 4 -9.010 -0.228 -1.019 1.00 0.00 O ATOM 69 CB ILE A 4 -12.175 -1.012 -1.579 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.286 -1.994 -1.198 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.364 -1.555 -2.749 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.784 -3.358 -0.773 1.00 0.00 C ATOM 0 H ILE A 4 -13.014 -0.030 0.548 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.853 -1.659 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.633 -0.073 -1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.873 -1.565 -0.386 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.958 -2.114 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.028 -1.754 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.614 -0.821 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.869 -2.479 -2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.631 -3.995 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.222 -3.810 -1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.136 -3.252 0.097 1.00 0.00 H new ATOM 84 N HIS A 5 -10.427 1.505 -0.840 1.00 0.00 N ATOM 85 CA HIS A 5 -9.438 2.502 -1.234 1.00 0.00 C ATOM 86 C HIS A 5 -8.365 2.633 -0.163 1.00 0.00 C ATOM 87 O HIS A 5 -7.184 2.825 -0.462 1.00 0.00 O ATOM 88 CB HIS A 5 -10.100 3.864 -1.472 1.00 0.00 C ATOM 89 CG HIS A 5 -10.957 3.926 -2.697 1.00 0.00 C ATOM 90 ND1 HIS A 5 -10.786 4.870 -3.683 1.00 0.00 N ATOM 91 CD2 HIS A 5 -12.009 3.168 -3.086 1.00 0.00 C ATOM 92 CE1 HIS A 5 -11.692 4.692 -4.622 1.00 0.00 C ATOM 93 NE2 HIS A 5 -12.448 3.666 -4.286 1.00 0.00 N ATOM 0 H HIS A 5 -11.345 1.889 -0.615 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.978 2.171 -2.165 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.709 4.116 -0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.323 4.624 -1.548 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.425 2.327 -2.551 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.798 5.287 -5.517 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -13.231 3.302 -4.829 1.00 0.00 H new ATOM 102 N ALA A 6 -8.790 2.505 1.087 1.00 0.00 N ATOM 103 CA ALA A 6 -7.895 2.627 2.224 1.00 0.00 C ATOM 104 C ALA A 6 -6.935 1.445 2.296 1.00 0.00 C ATOM 105 O ALA A 6 -5.719 1.627 2.364 1.00 0.00 O ATOM 106 CB ALA A 6 -8.697 2.733 3.511 1.00 0.00 C ATOM 0 H ALA A 6 -9.760 2.315 1.338 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.304 3.534 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.016 2.824 4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.341 3.611 3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.310 1.840 3.633 1.00 0.00 H new ATOM 112 N VAL A 7 -7.486 0.236 2.253 1.00 0.00 N ATOM 113 CA VAL A 7 -6.683 -0.967 2.410 1.00 0.00 C ATOM 114 C VAL A 7 -5.739 -1.167 1.225 1.00 0.00 C ATOM 115 O VAL A 7 -4.616 -1.638 1.401 1.00 0.00 O ATOM 116 CB VAL A 7 -7.565 -2.220 2.620 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.508 -2.436 1.450 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.709 -3.454 2.857 1.00 0.00 C ATOM 0 H VAL A 7 -8.482 0.066 2.111 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.078 -0.830 3.306 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.172 -2.050 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.113 -3.325 1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.160 -1.569 1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.929 -2.570 0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.353 -4.321 3.002 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.064 -3.621 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.095 -3.306 3.745 1.00 0.00 H new ATOM 128 N ARG A 8 -6.182 -0.791 0.027 1.00 0.00 N ATOM 129 CA ARG A 8 -5.335 -0.870 -1.154 1.00 0.00 C ATOM 130 C ARG A 8 -4.062 -0.064 -0.958 1.00 0.00 C ATOM 131 O ARG A 8 -2.964 -0.619 -0.962 1.00 0.00 O ATOM 132 CB ARG A 8 -6.084 -0.380 -2.390 1.00 0.00 C ATOM 133 CG ARG A 8 -6.601 -1.506 -3.268 1.00 0.00 C ATOM 134 CD ARG A 8 -7.571 -2.413 -2.529 1.00 0.00 C ATOM 135 NE ARG A 8 -8.110 -3.452 -3.402 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.945 -4.410 -3.000 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.325 -4.481 -1.731 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.399 -5.298 -3.872 1.00 0.00 N ATOM 0 H ARG A 8 -7.120 -0.430 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.064 -1.915 -1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.923 0.240 -2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.422 0.255 -2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.096 -1.084 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.760 -2.096 -3.631 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.064 -2.876 -1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.389 -1.818 -2.124 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.829 -3.444 -4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.978 -3.800 -1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.964 -5.217 -1.430 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.109 -5.248 -4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.038 -6.032 -3.567 1.00 0.00 H new ATOM 152 N GLY A 9 -4.222 1.239 -0.751 1.00 0.00 N ATOM 153 CA GLY A 9 -3.078 2.111 -0.548 1.00 0.00 C ATOM 154 C GLY A 9 -2.225 1.675 0.628 1.00 0.00 C ATOM 155 O GLY A 9 -1.025 1.946 0.672 1.00 0.00 O ATOM 0 H GLY A 9 -5.127 1.709 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.468 2.124 -1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.426 3.131 -0.384 1.00 0.00 H new ATOM 159 N TYR A 10 -2.856 0.985 1.571 1.00 0.00 N ATOM 160 CA TYR A 10 -2.172 0.459 2.740 1.00 0.00 C ATOM 161 C TYR A 10 -1.096 -0.557 2.349 1.00 0.00 C ATOM 162 O TYR A 10 0.080 -0.361 2.651 1.00 0.00 O ATOM 163 CB TYR A 10 -3.192 -0.172 3.697 1.00 0.00 C ATOM 164 CG TYR A 10 -2.581 -1.040 4.773 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.711 -2.423 4.723 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.878 -0.483 5.832 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.152 -3.225 5.697 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.317 -1.279 6.811 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.458 -2.649 6.740 1.00 0.00 C ATOM 170 OH TYR A 10 -0.902 -3.446 7.715 1.00 0.00 O ATOM 0 H TYR A 10 -3.854 0.776 1.544 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.671 1.285 3.245 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.768 0.623 4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.894 -0.772 3.117 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.258 -2.877 3.910 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.768 0.590 5.891 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.258 -4.298 5.643 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.771 -0.831 7.628 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.447 -2.884 8.376 1.00 0.00 H new ATOM 180 N TRP A 11 -1.483 -1.630 1.664 1.00 0.00 N ATOM 181 CA TRP A 11 -0.522 -2.677 1.339 1.00 0.00 C ATOM 182 C TRP A 11 0.365 -2.273 0.169 1.00 0.00 C ATOM 183 O TRP A 11 1.532 -2.662 0.107 1.00 0.00 O ATOM 184 CB TRP A 11 -1.211 -4.028 1.077 1.00 0.00 C ATOM 185 CG TRP A 11 -2.113 -4.086 -0.120 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.446 -3.815 -0.147 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.759 -4.488 -1.449 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.945 -4.008 -1.410 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.929 -4.421 -2.230 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.566 -4.888 -2.057 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.941 -4.746 -3.584 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.578 -5.211 -3.401 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.759 -5.138 -4.151 1.00 0.00 C ATOM 0 H TRP A 11 -2.433 -1.795 1.330 1.00 0.00 H new ATOM 0 HA TRP A 11 0.118 -2.806 2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.440 -4.790 0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.794 -4.293 1.959 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.028 -3.494 0.704 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.915 -3.867 -1.692 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.349 -4.944 -1.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.850 -4.691 -4.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.338 -5.525 -3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.736 -5.397 -5.199 1.00 0.00 H new ATOM 204 N LEU A 12 -0.178 -1.465 -0.732 1.00 0.00 N ATOM 205 CA LEU A 12 0.562 -0.997 -1.897 1.00 0.00 C ATOM 206 C LEU A 12 1.794 -0.193 -1.497 1.00 0.00 C ATOM 207 O LEU A 12 2.760 -0.128 -2.247 1.00 0.00 O ATOM 208 CB LEU A 12 -0.347 -0.149 -2.787 1.00 0.00 C ATOM 209 CG LEU A 12 -1.462 -0.921 -3.488 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.447 0.039 -4.135 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.883 -1.856 -4.533 1.00 0.00 C ATOM 0 H LEU A 12 -1.136 -1.118 -0.677 1.00 0.00 H new ATOM 0 HA LEU A 12 0.901 -1.873 -2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.796 0.637 -2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.265 0.343 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.990 -1.514 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.235 -0.528 -4.630 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.886 0.680 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.927 0.654 -4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.691 -2.399 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.333 -1.277 -5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.209 -2.565 -4.053 1.00 0.00 H new ATOM 223 N THR A 13 1.742 0.444 -0.335 1.00 0.00 N ATOM 224 CA THR A 13 2.877 1.209 0.165 1.00 0.00 C ATOM 225 C THR A 13 3.782 0.376 1.079 1.00 0.00 C ATOM 226 O THR A 13 4.961 0.687 1.253 1.00 0.00 O ATOM 227 CB THR A 13 2.404 2.465 0.919 1.00 0.00 C ATOM 228 OG1 THR A 13 1.383 2.118 1.864 1.00 0.00 O ATOM 229 CG2 THR A 13 1.865 3.500 -0.050 1.00 0.00 C ATOM 0 H THR A 13 0.927 0.446 0.279 1.00 0.00 H new ATOM 0 HA THR A 13 3.459 1.506 -0.708 1.00 0.00 H new ATOM 0 HB THR A 13 3.259 2.887 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.502 2.294 1.473 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.536 4.380 0.503 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.649 3.785 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.022 3.080 -0.599 1.00 0.00 H new ATOM 237 N ASN A 14 3.233 -0.693 1.640 1.00 0.00 N ATOM 238 CA ASN A 14 3.918 -1.442 2.697 1.00 0.00 C ATOM 239 C ASN A 14 4.686 -2.650 2.175 1.00 0.00 C ATOM 240 O ASN A 14 5.725 -3.013 2.727 1.00 0.00 O ATOM 241 CB ASN A 14 2.909 -1.892 3.745 1.00 0.00 C ATOM 242 CG ASN A 14 2.758 -0.891 4.876 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.452 -0.980 5.891 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.857 0.064 4.715 1.00 0.00 N ATOM 0 H ASN A 14 2.318 -1.064 1.385 1.00 0.00 H new ATOM 0 HA ASN A 14 4.651 -0.766 3.137 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.941 -2.046 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.220 -2.853 4.154 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.717 0.761 5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.302 0.103 3.860 1.00 0.00 H new