USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 58 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0909 X(o=-0.091,f=-0.32) USER MOD Single : A 8 HIS : no HE2:sc= 0 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -6.994 6.055 1.007 1.00 0.00 N ATOM 11 CA ASN A 2 -6.431 5.145 1.998 1.00 0.00 C ATOM 12 C ASN A 2 -5.501 4.130 1.339 1.00 0.00 C ATOM 13 O ASN A 2 -5.468 2.961 1.725 1.00 0.00 O ATOM 14 CB ASN A 2 -7.550 4.418 2.747 1.00 0.00 C ATOM 15 CG ASN A 2 -8.691 5.344 3.123 1.00 0.00 C ATOM 16 OD1 ASN A 2 -9.793 5.239 2.583 1.00 0.00 O ATOM 17 ND2 ASN A 2 -8.431 6.257 4.051 1.00 0.00 N ATOM 0 HA ASN A 2 -5.851 5.734 2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.933 3.608 2.126 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.143 3.962 3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.159 6.908 4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.503 6.307 4.471 1.00 0.00 H new ATOM 24 N HIS A 3 -4.748 4.586 0.343 1.00 0.00 N ATOM 25 CA HIS A 3 -3.817 3.718 -0.369 1.00 0.00 C ATOM 26 C HIS A 3 -2.372 4.086 -0.042 1.00 0.00 C ATOM 27 O HIS A 3 -1.618 4.513 -0.916 1.00 0.00 O ATOM 28 CB HIS A 3 -4.051 3.814 -1.878 1.00 0.00 C ATOM 29 CG HIS A 3 -5.327 3.152 -2.325 1.00 0.00 C ATOM 30 ND1 HIS A 3 -5.913 2.117 -1.616 1.00 0.00 N ATOM 31 CD2 HIS A 3 -6.105 3.403 -3.414 1.00 0.00 C ATOM 32 CE1 HIS A 3 -7.010 1.767 -2.273 1.00 0.00 C ATOM 33 NE2 HIS A 3 -7.168 2.517 -3.367 1.00 0.00 N ATOM 0 H HIS A 3 -4.764 5.550 0.011 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.994 2.692 -0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.073 4.864 -2.169 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.210 3.356 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.927 4.152 -4.171 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.685 0.982 -1.965 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.930 2.450 -4.042 1.00 0.00 H new ATOM 41 N TRP A 4 -1.996 3.920 1.220 1.00 0.00 N ATOM 42 CA TRP A 4 -0.643 4.235 1.662 1.00 0.00 C ATOM 43 C TRP A 4 0.312 3.087 1.354 1.00 0.00 C ATOM 44 O TRP A 4 1.165 3.196 0.473 1.00 0.00 O ATOM 45 CB TRP A 4 -0.631 4.536 3.162 1.00 0.00 C ATOM 46 CG TRP A 4 -0.388 5.982 3.475 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.111 6.768 4.326 1.00 0.00 C ATOM 48 CD2 TRP A 4 0.648 6.812 2.940 1.00 0.00 C ATOM 49 NE1 TRP A 4 -0.587 8.038 4.353 1.00 0.00 N ATOM 50 CE2 TRP A 4 0.493 8.091 3.511 1.00 0.00 C ATOM 51 CE3 TRP A 4 1.691 6.601 2.034 1.00 0.00 C ATOM 52 CZ2 TRP A 4 1.343 9.150 3.204 1.00 0.00 C ATOM 53 CZ3 TRP A 4 2.534 7.653 1.731 1.00 0.00 C ATOM 54 CH2 TRP A 4 2.357 8.915 2.314 1.00 0.00 C ATOM 0 H TRP A 4 -2.609 3.569 1.956 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.307 5.118 1.119 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.585 4.233 3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.141 3.933 3.640 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.969 6.440 4.894 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.944 8.815 4.909 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.836 5.632 1.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.207 10.123 3.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.343 7.500 1.033 1.00 0.00 H new ATOM 0 HH2 TRP A 4 3.033 9.717 2.057 1.00 0.00 H new ATOM 65 N ALA A 5 0.163 1.987 2.084 1.00 0.00 N ATOM 66 CA ALA A 5 1.012 0.818 1.887 1.00 0.00 C ATOM 67 C ALA A 5 0.175 -0.444 1.709 1.00 0.00 C ATOM 68 O ALA A 5 -0.213 -1.087 2.685 1.00 0.00 O ATOM 69 CB ALA A 5 1.970 0.658 3.058 1.00 0.00 C ATOM 0 H ALA A 5 -0.538 1.880 2.817 1.00 0.00 H new ATOM 0 HA ALA A 5 1.592 0.970 0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.598 -0.219 2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.599 1.545 3.138 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.401 0.533 3.979 1.00 0.00 H new ATOM 75 N VAL A 6 -0.102 -0.794 0.457 1.00 0.00 N ATOM 76 CA VAL A 6 -0.895 -1.981 0.151 1.00 0.00 C ATOM 77 C VAL A 6 -0.411 -2.647 -1.129 1.00 0.00 C ATOM 78 O VAL A 6 -0.242 -1.993 -2.158 1.00 0.00 O ATOM 79 CB VAL A 6 -2.388 -1.636 0.008 1.00 0.00 C ATOM 80 CG1 VAL A 6 -3.193 -2.881 -0.332 1.00 0.00 C ATOM 81 CG2 VAL A 6 -2.910 -0.983 1.278 1.00 0.00 C ATOM 0 H VAL A 6 0.211 -0.273 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.770 -2.671 0.985 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.501 -0.924 -0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.246 -2.618 -0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.835 -3.300 -1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.075 -3.619 0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.967 -0.746 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.785 -1.667 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.353 -0.066 1.471 1.00 0.00 H new ATOM 91 N GLY A 7 -0.190 -3.957 -1.062 1.00 0.00 N ATOM 92 CA GLY A 7 0.272 -4.693 -2.224 1.00 0.00 C ATOM 93 C GLY A 7 1.703 -4.357 -2.593 1.00 0.00 C ATOM 94 O GLY A 7 1.952 -3.446 -3.383 1.00 0.00 O ATOM 0 H GLY A 7 -0.323 -4.521 -0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.192 -5.762 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.379 -4.475 -3.071 1.00 0.00 H new ATOM 98 N HIS A 8 2.649 -5.093 -2.018 1.00 0.00 N ATOM 99 CA HIS A 8 4.064 -4.867 -2.289 1.00 0.00 C ATOM 100 C HIS A 8 4.680 -6.070 -3.000 1.00 0.00 C ATOM 101 O HIS A 8 5.840 -6.413 -2.769 1.00 0.00 O ATOM 102 CB HIS A 8 4.815 -4.590 -0.986 1.00 0.00 C ATOM 103 CG HIS A 8 4.606 -3.196 -0.460 1.00 0.00 C ATOM 104 ND1 HIS A 8 5.109 -2.077 -1.101 1.00 0.00 N ATOM 105 CD2 HIS A 8 3.941 -2.773 0.652 1.00 0.00 C ATOM 106 CE1 HIS A 8 4.749 -1.022 -0.383 1.00 0.00 C ATOM 107 NE2 HIS A 8 4.041 -1.395 0.686 1.00 0.00 N ATOM 0 H HIS A 8 2.461 -5.851 -1.362 1.00 0.00 H new ATOM 0 HA HIS A 8 4.150 -3.998 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.494 -5.307 -0.231 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.880 -4.753 -1.148 1.00 0.00 H new ATOM 0 HD1 HIS A 8 5.654 -2.066 -1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.432 -3.397 1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.995 0.000 -0.629 1.00 0.00 H new ATOM 115 N LEU A 9 3.895 -6.705 -3.863 1.00 0.00 N ATOM 116 CA LEU A 9 4.363 -7.869 -4.608 1.00 0.00 C ATOM 117 C LEU A 9 5.192 -7.447 -5.816 1.00 0.00 C ATOM 118 O LEU A 9 4.717 -6.709 -6.679 1.00 0.00 O ATOM 119 CB LEU A 9 3.175 -8.719 -5.061 1.00 0.00 C ATOM 120 CG LEU A 9 3.487 -10.176 -5.410 1.00 0.00 C ATOM 121 CD1 LEU A 9 2.215 -11.010 -5.402 1.00 0.00 C ATOM 122 CD2 LEU A 9 4.176 -10.265 -6.764 1.00 0.00 C ATOM 0 H LEU A 9 2.932 -6.434 -4.064 1.00 0.00 H new ATOM 0 HA LEU A 9 4.996 -8.462 -3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.424 -8.708 -4.271 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.726 -8.245 -5.934 1.00 0.00 H new ATOM 0 HG LEU A 9 4.164 -10.574 -4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.456 -12.043 -5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.762 -10.973 -4.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.515 -10.612 -6.137 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.390 -11.308 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.524 -9.849 -7.532 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.108 -9.701 -6.736 1.00 0.00 H new