USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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 3 HIS : no HE2:sc=-0.000428 X(o=-0.00043,f=-0.45) USER MOD Single : A 7 ASN : amide:sc= 1.25 K(o=1.2,f=-0.094) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.724 0.786 -10.011 1.00 0.00 C HETATM 2 O ACE A 1 9.555 -0.257 -9.377 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.091 1.138 -10.564 1.00 0.00 C HETATM 0 H1 ACE A 1 11.032 1.229 -11.649 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.423 2.084 -10.138 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.802 0.354 -10.304 1.00 0.00 H new ATOM 7 N CYS A 2 8.743 1.654 -10.259 1.00 0.00 N ATOM 8 CA CYS A 2 7.426 1.565 -9.658 1.00 0.00 C ATOM 9 C CYS A 2 6.344 1.931 -10.680 1.00 0.00 C ATOM 10 O CYS A 2 6.582 2.764 -11.553 1.00 0.00 O ATOM 11 CB CYS A 2 7.372 2.503 -8.439 1.00 0.00 C ATOM 12 SG CYS A 2 8.621 2.233 -7.142 1.00 0.00 S ATOM 0 H CYS A 2 8.849 2.447 -10.892 1.00 0.00 H new ATOM 0 HA CYS A 2 7.238 0.542 -9.333 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.468 3.529 -8.795 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.385 2.414 -7.985 1.00 0.00 H new ATOM 17 N HIS A 3 5.172 1.303 -10.564 1.00 0.00 N ATOM 18 CA HIS A 3 3.992 1.543 -11.396 1.00 0.00 C ATOM 19 C HIS A 3 2.707 1.639 -10.564 1.00 0.00 C ATOM 20 O HIS A 3 2.718 1.485 -9.344 1.00 0.00 O ATOM 21 CB HIS A 3 3.876 0.449 -12.473 1.00 0.00 C ATOM 22 CG HIS A 3 3.536 -0.931 -11.957 1.00 0.00 C ATOM 23 ND1 HIS A 3 4.347 -1.744 -11.192 1.00 0.00 N ATOM 24 CD2 HIS A 3 2.393 -1.635 -12.234 1.00 0.00 C ATOM 25 CE1 HIS A 3 3.718 -2.923 -11.039 1.00 0.00 C ATOM 26 NE2 HIS A 3 2.525 -2.897 -11.653 1.00 0.00 N ATOM 0 H HIS A 3 5.013 0.584 -9.858 1.00 0.00 H new ATOM 0 HA HIS A 3 4.119 2.509 -11.885 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.113 0.749 -13.191 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.820 0.394 -13.015 1.00 0.00 H new ATOM 0 HD1 HIS A 3 5.260 -1.495 -10.811 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.545 -1.278 -12.799 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.116 -3.770 -10.499 1.00 0.00 H new ATOM 34 N TRP A 4 1.593 1.895 -11.250 1.00 0.00 N ATOM 35 CA TRP A 4 0.247 2.020 -10.700 1.00 0.00 C ATOM 36 C TRP A 4 -0.603 0.832 -11.169 1.00 0.00 C ATOM 37 O TRP A 4 -0.933 0.708 -12.347 1.00 0.00 O ATOM 38 CB TRP A 4 -0.318 3.395 -11.071 1.00 0.00 C ATOM 39 CG TRP A 4 0.046 4.461 -10.083 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.015 5.396 -10.222 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.562 4.700 -8.781 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.042 6.196 -9.092 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.075 5.825 -8.181 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.612 4.089 -8.063 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.319 6.325 -6.930 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -2.012 4.577 -6.804 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.370 5.694 -6.239 1.00 0.00 C ATOM 0 H TRP A 4 1.609 2.028 -12.261 1.00 0.00 H new ATOM 0 HA TRP A 4 0.248 1.976 -9.611 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.050 3.679 -12.057 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.404 3.329 -11.143 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.664 5.501 -11.079 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.697 6.965 -8.951 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.117 3.233 -8.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.178 7.183 -6.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.815 4.091 -6.270 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.684 6.067 -5.275 1.00 0.00 H new ATOM 58 N GLU A 5 -0.807 -0.126 -10.264 1.00 0.00 N ATOM 59 CA GLU A 5 -1.423 -1.421 -10.534 1.00 0.00 C ATOM 60 C GLU A 5 -2.878 -1.415 -10.046 1.00 0.00 C ATOM 61 O GLU A 5 -3.152 -1.622 -8.861 1.00 0.00 O ATOM 62 CB GLU A 5 -0.568 -2.528 -9.894 1.00 0.00 C ATOM 63 CG GLU A 5 -0.814 -3.888 -10.558 1.00 0.00 C ATOM 64 CD GLU A 5 -0.043 -5.007 -9.852 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.347 -5.245 -8.662 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.831 -5.615 -10.509 1.00 0.00 O ATOM 0 H GLU A 5 -0.537 -0.015 -9.287 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.458 -1.621 -11.605 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.487 -2.267 -9.978 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.796 -2.595 -8.830 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.880 -4.114 -10.542 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.513 -3.842 -11.605 1.00 0.00 H new ATOM 73 N GLY A 6 -3.811 -1.099 -10.954 1.00 0.00 N ATOM 74 CA GLY A 6 -5.247 -0.934 -10.694 1.00 0.00 C ATOM 75 C GLY A 6 -5.575 0.247 -9.773 1.00 0.00 C ATOM 76 O GLY A 6 -6.174 1.228 -10.204 1.00 0.00 O ATOM 0 H GLY A 6 -3.574 -0.944 -11.934 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.766 -0.798 -11.643 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.634 -1.850 -10.247 1.00 0.00 H new ATOM 80 N ASN A 7 -5.193 0.128 -8.499 1.00 0.00 N ATOM 81 CA ASN A 7 -5.539 1.027 -7.395 1.00 0.00 C ATOM 82 C ASN A 7 -4.371 1.210 -6.386 1.00 0.00 C ATOM 83 O ASN A 7 -4.573 1.805 -5.326 1.00 0.00 O ATOM 84 CB ASN A 7 -6.832 0.461 -6.754 1.00 0.00 C ATOM 85 CG ASN A 7 -7.741 1.478 -6.065 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.936 1.523 -6.308 1.00 0.00 O ATOM 87 ND2 ASN A 7 -7.229 2.299 -5.176 1.00 0.00 N ATOM 0 H ASN A 7 -4.600 -0.643 -8.193 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.719 2.039 -7.758 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.408 -0.043 -7.530 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.549 -0.297 -6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.830 2.968 -4.694 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.231 2.267 -4.968 1.00 0.00 H new ATOM 94 N LYS A 8 -3.161 0.699 -6.681 1.00 0.00 N ATOM 95 CA LYS A 8 -2.011 0.673 -5.758 1.00 0.00 C ATOM 96 C LYS A 8 -0.703 1.074 -6.461 1.00 0.00 C ATOM 97 O LYS A 8 -0.499 0.721 -7.622 1.00 0.00 O ATOM 98 CB LYS A 8 -1.929 -0.755 -5.181 1.00 0.00 C ATOM 99 CG LYS A 8 -0.968 -0.942 -3.998 1.00 0.00 C ATOM 100 CD LYS A 8 -1.447 -0.272 -2.702 1.00 0.00 C ATOM 101 CE LYS A 8 -0.401 -0.518 -1.613 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.715 0.203 -0.368 1.00 0.00 N ATOM 0 H LYS A 8 -2.951 0.283 -7.588 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.150 1.402 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.928 -1.057 -4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.629 -1.433 -5.980 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.832 -2.008 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.008 -0.537 -4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.587 0.798 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.412 -0.679 -2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.338 -1.586 -1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.578 -0.205 -1.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.020 0.007 0.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.749 1.225 -0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.638 -0.113 -0.007 1.00 0.00 H new ATOM 116 N LEU A 9 0.199 1.763 -5.750 1.00 0.00 N ATOM 117 CA LEU A 9 1.575 2.041 -6.188 1.00 0.00 C ATOM 118 C LEU A 9 2.463 0.829 -5.866 1.00 0.00 C ATOM 119 O LEU A 9 2.637 0.495 -4.695 1.00 0.00 O ATOM 120 CB LEU A 9 2.062 3.341 -5.511 1.00 0.00 C ATOM 121 CG LEU A 9 3.379 3.943 -6.059 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.490 5.393 -5.576 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.647 3.216 -5.593 1.00 0.00 C ATOM 0 H LEU A 9 -0.012 2.153 -4.831 1.00 0.00 H new ATOM 0 HA LEU A 9 1.623 2.196 -7.266 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.277 4.091 -5.605 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.191 3.146 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 9 3.325 3.850 -7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.413 5.833 -5.953 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.639 5.965 -5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.497 5.414 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.523 3.702 -6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.708 3.252 -4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.611 2.177 -5.920 1.00 0.00 H new ATOM 135 N VAL A 10 2.981 0.158 -6.901 1.00 0.00 N ATOM 136 CA VAL A 10 3.687 -1.131 -6.816 1.00 0.00 C ATOM 137 C VAL A 10 5.085 -1.030 -7.434 1.00 0.00 C ATOM 138 O VAL A 10 5.251 -0.632 -8.588 1.00 0.00 O ATOM 139 CB VAL A 10 2.856 -2.268 -7.450 1.00 0.00 C ATOM 140 CG1 VAL A 10 3.565 -3.617 -7.259 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.472 -2.382 -6.791 1.00 0.00 C ATOM 0 H VAL A 10 2.919 0.508 -7.857 1.00 0.00 H new ATOM 0 HA VAL A 10 3.814 -1.379 -5.762 1.00 0.00 H new ATOM 0 HB VAL A 10 2.747 -2.030 -8.508 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.968 -4.409 -7.711 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.545 -3.584 -7.736 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.687 -3.817 -6.194 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.912 -3.191 -7.259 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.591 -2.591 -5.728 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.930 -1.445 -6.918 1.00 0.00 H new ATOM 151 N CYS A 11 6.104 -1.376 -6.645 1.00 0.00 N ATOM 152 CA CYS A 11 7.513 -1.370 -7.034 1.00 0.00 C ATOM 153 C CYS A 11 8.056 -2.790 -7.273 1.00 0.00 C ATOM 154 O CYS A 11 7.357 -3.784 -7.101 1.00 0.00 O ATOM 155 CB CYS A 11 8.297 -0.605 -5.962 1.00 0.00 C ATOM 156 SG CYS A 11 7.744 1.104 -5.682 1.00 0.00 S ATOM 0 H CYS A 11 5.964 -1.679 -5.681 1.00 0.00 H new ATOM 0 HA CYS A 11 7.631 -0.864 -7.992 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.228 -1.152 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.350 -0.589 -6.245 1.00 0.00 H new HETATM 161 N NH2 A 12 9.316 -2.910 -7.677 1.00 0.00 N TER 164 NH2 A 12