USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 53 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.134 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -1.870 -4.791 -2.366 1.00 0.00 N ATOM 53 CA ALA A 4 -1.519 -4.837 -3.803 1.00 0.00 C ATOM 54 C ALA A 4 -2.110 -6.033 -4.589 1.00 0.00 C ATOM 55 O ALA A 4 -1.922 -6.124 -5.804 1.00 0.00 O ATOM 56 CB ALA A 4 -0.007 -4.686 -3.976 1.00 0.00 C ATOM 0 HA ALA A 4 -2.011 -3.983 -4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.243 -4.721 -5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.313 -3.731 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.502 -5.498 -3.456 1.00 0.00 H new ATOM 62 N GLY A 5 -2.802 -6.961 -3.911 1.00 0.00 N ATOM 63 CA GLY A 5 -3.340 -8.206 -4.492 1.00 0.00 C ATOM 64 C GLY A 5 -2.303 -9.333 -4.568 1.00 0.00 C ATOM 65 O GLY A 5 -2.466 -10.261 -5.360 1.00 0.00 O ATOM 0 H GLY A 5 -3.010 -6.866 -2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.188 -8.541 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.717 -7.999 -5.494 1.00 0.00 H new ATOM 69 N VAL A 6 -1.235 -9.234 -3.766 1.00 0.00 N ATOM 70 CA VAL A 6 -0.027 -10.086 -3.830 1.00 0.00 C ATOM 71 C VAL A 6 0.699 -10.279 -2.485 1.00 0.00 C ATOM 72 O VAL A 6 1.262 -11.349 -2.254 1.00 0.00 O ATOM 73 CB VAL A 6 1.010 -9.531 -4.840 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.665 -9.896 -6.292 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.253 -8.015 -4.742 1.00 0.00 C ATOM 0 H VAL A 6 -1.180 -8.535 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.415 -11.054 -4.147 1.00 0.00 H new ATOM 0 HB VAL A 6 1.938 -10.023 -4.550 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.421 -9.484 -6.960 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.639 -10.981 -6.398 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.310 -9.483 -6.549 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.992 -7.716 -5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.319 -7.484 -4.925 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.620 -7.769 -3.746 1.00 0.00 H new ATOM 85 N GLY A 7 0.698 -9.265 -1.605 1.00 0.00 N ATOM 86 CA GLY A 7 1.475 -9.247 -0.350 1.00 0.00 C ATOM 87 C GLY A 7 2.601 -8.206 -0.354 1.00 0.00 C ATOM 88 O GLY A 7 3.704 -8.494 0.107 1.00 0.00 O ATOM 0 H GLY A 7 0.148 -8.418 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.803 -9.043 0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.903 -10.235 -0.180 1.00 0.00 H new ATOM 92 N GLN A 8 2.314 -7.009 -0.885 1.00 0.00 N ATOM 93 CA GLN A 8 3.211 -5.842 -0.958 1.00 0.00 C ATOM 94 C GLN A 8 4.432 -6.032 -1.904 1.00 0.00 C ATOM 95 O GLN A 8 5.570 -5.739 -1.534 1.00 0.00 O ATOM 96 CB GLN A 8 3.557 -5.288 0.448 1.00 0.00 C ATOM 97 CG GLN A 8 2.365 -4.585 1.131 1.00 0.00 C ATOM 98 CD GLN A 8 2.659 -4.252 2.598 1.00 0.00 C ATOM 99 OE1 GLN A 8 2.128 -4.859 3.521 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.513 -3.287 2.883 1.00 0.00 N ATOM 0 H GLN A 8 1.401 -6.816 -1.298 1.00 0.00 H new ATOM 0 HA GLN A 8 2.645 -5.053 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.899 -6.107 1.081 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.385 -4.585 0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.127 -3.668 0.592 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.485 -5.226 1.074 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.967 -2.769 2.131 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.719 -3.059 3.856 1.00 0.00 H new ATOM 121 N TRP A 10 4.954 -4.248 -5.158 1.00 0.00 N ATOM 122 CA TRP A 10 4.496 -3.085 -5.951 1.00 0.00 C ATOM 123 C TRP A 10 5.301 -1.806 -5.588 1.00 0.00 C ATOM 124 O TRP A 10 6.462 -1.908 -5.184 1.00 0.00 O ATOM 125 CB TRP A 10 2.970 -2.904 -5.769 1.00 0.00 C ATOM 126 CG TRP A 10 2.550 -2.463 -4.400 1.00 0.00 C ATOM 127 CD1 TRP A 10 2.769 -3.166 -3.276 1.00 0.00 C ATOM 128 CD2 TRP A 10 1.792 -1.294 -3.971 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.340 -2.465 -2.171 1.00 0.00 N ATOM 130 CE2 TRP A 10 1.689 -1.323 -2.547 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.182 -0.210 -4.626 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.031 -0.341 -1.811 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.461 0.752 -3.890 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.354 0.668 -2.498 1.00 0.00 C ATOM 0 HA TRP A 10 4.685 -3.269 -7.009 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.615 -2.173 -6.496 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.476 -3.848 -5.999 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.220 -4.147 -3.244 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.488 -2.757 -1.205 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.266 -0.114 -5.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.044 -0.360 -0.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.017 1.569 -4.410 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.250 1.381 -1.957 1.00 0.00 H new ATOM 144 N LYS A 11 4.721 -0.597 -5.713 1.00 0.00 N ATOM 145 CA LYS A 11 5.420 0.669 -5.404 1.00 0.00 C ATOM 146 C LYS A 11 5.679 0.897 -3.892 1.00 0.00 C ATOM 147 O LYS A 11 6.721 1.443 -3.526 1.00 0.00 O ATOM 148 CB LYS A 11 4.719 1.855 -6.112 1.00 0.00 C ATOM 149 CG LYS A 11 3.393 2.319 -5.485 1.00 0.00 C ATOM 150 CD LYS A 11 3.552 3.444 -4.454 1.00 0.00 C ATOM 151 CE LYS A 11 2.392 3.488 -3.435 1.00 0.00 C ATOM 152 NZ LYS A 11 1.204 4.205 -3.984 1.00 0.00 N ATOM 0 H LYS A 11 3.760 -0.469 -6.029 1.00 0.00 H new ATOM 0 HA LYS A 11 6.427 0.594 -5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.406 2.701 -6.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.531 1.575 -7.149 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.727 2.658 -6.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.911 1.467 -5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.494 3.312 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.611 4.401 -4.973 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.109 2.472 -3.161 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.727 3.983 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.445 4.215 -3.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.468 5.182 -4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.870 3.718 -4.840 1.00 0.00 H new ATOM 162 N GLU A 12 4.749 0.448 -3.033 1.00 0.00 N ATOM 163 CA GLU A 12 4.807 0.446 -1.556 1.00 0.00 C ATOM 164 C GLU A 12 4.996 1.847 -0.911 1.00 0.00 C ATOM 165 O GLU A 12 4.750 2.872 -1.541 1.00 0.00 O ATOM 166 CB GLU A 12 5.913 -0.523 -1.065 1.00 0.00 C ATOM 167 CG GLU A 12 5.790 -1.979 -1.515 1.00 0.00 C ATOM 168 CD GLU A 12 7.019 -2.760 -1.016 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.073 -3.098 0.193 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.966 -2.985 -1.805 1.00 0.00 O ATOM 0 H GLU A 12 3.874 0.048 -3.373 1.00 0.00 H new ATOM 0 HA GLU A 12 3.826 0.103 -1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.876 -0.141 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.926 -0.502 0.025 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.876 -2.420 -1.118 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.724 -2.034 -2.602 1.00 0.00 H new ATOM 175 N ASN A 13 5.401 1.897 0.370 1.00 0.00 N ATOM 176 CA ASN A 13 5.850 3.067 1.152 1.00 0.00 C ATOM 177 C ASN A 13 4.705 4.010 1.579 1.00 0.00 C ATOM 178 O ASN A 13 4.493 4.225 2.776 1.00 0.00 O ATOM 179 CB ASN A 13 6.963 3.824 0.401 1.00 0.00 C ATOM 180 CG ASN A 13 7.675 4.831 1.301 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.747 4.564 1.833 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.109 6.004 1.511 1.00 0.00 N ATOM 0 H ASN A 13 5.425 1.048 0.935 1.00 0.00 H new ATOM 0 HA ASN A 13 6.258 2.676 2.084 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.688 3.110 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.534 4.343 -0.456 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.563 6.688 2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.217 6.226 1.069 1.00 0.00 H new