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= -0.341 K(o=-0.34,f=-1.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -2.118 -2.421 -1.883 1.00 0.00 N ATOM 53 CA ALA A 4 -1.423 -3.489 -2.634 1.00 0.00 C ATOM 54 C ALA A 4 -2.075 -4.895 -2.551 1.00 0.00 C ATOM 55 O ALA A 4 -1.881 -5.622 -1.577 1.00 0.00 O ATOM 56 CB ALA A 4 0.052 -3.500 -2.206 1.00 0.00 C ATOM 0 HA ALA A 4 -1.512 -3.248 -3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.583 -4.282 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.503 -2.533 -2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.119 -3.693 -1.135 1.00 0.00 H new ATOM 62 N GLY A 5 -2.845 -5.297 -3.576 1.00 0.00 N ATOM 63 CA GLY A 5 -3.696 -6.508 -3.531 1.00 0.00 C ATOM 64 C GLY A 5 -2.905 -7.820 -3.592 1.00 0.00 C ATOM 65 O GLY A 5 -3.308 -8.826 -3.008 1.00 0.00 O ATOM 0 H GLY A 5 -2.898 -4.794 -4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.287 -6.492 -2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.399 -6.479 -4.364 1.00 0.00 H new ATOM 69 N VAL A 6 -1.749 -7.773 -4.251 1.00 0.00 N ATOM 70 CA VAL A 6 -0.705 -8.821 -4.285 1.00 0.00 C ATOM 71 C VAL A 6 -0.148 -9.213 -2.903 1.00 0.00 C ATOM 72 O VAL A 6 0.303 -10.342 -2.711 1.00 0.00 O ATOM 73 CB VAL A 6 0.490 -8.354 -5.149 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.190 -8.540 -6.645 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.926 -6.898 -4.877 1.00 0.00 C ATOM 0 H VAL A 6 -1.491 -6.960 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.201 -9.696 -4.704 1.00 0.00 H new ATOM 0 HB VAL A 6 1.327 -8.989 -4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.045 -8.205 -7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.000 -9.594 -6.850 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.688 -7.954 -6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.768 -6.644 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.095 -6.224 -5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.223 -6.796 -3.833 1.00 0.00 H new ATOM 85 N GLY A 7 -0.159 -8.271 -1.956 1.00 0.00 N ATOM 86 CA GLY A 7 0.495 -8.322 -0.646 1.00 0.00 C ATOM 87 C GLY A 7 1.245 -7.008 -0.459 1.00 0.00 C ATOM 88 O GLY A 7 0.672 -6.030 0.010 1.00 0.00 O ATOM 0 H GLY A 7 -0.659 -7.393 -2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.242 -8.459 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.182 -9.167 -0.593 1.00 0.00 H new ATOM 92 N GLN A 8 2.503 -6.973 -0.902 1.00 0.00 N ATOM 93 CA GLN A 8 3.330 -5.767 -1.031 1.00 0.00 C ATOM 94 C GLN A 8 4.391 -5.995 -2.135 1.00 0.00 C ATOM 95 O GLN A 8 5.585 -6.117 -1.850 1.00 0.00 O ATOM 96 CB GLN A 8 3.969 -5.292 0.300 1.00 0.00 C ATOM 97 CG GLN A 8 3.063 -4.534 1.298 1.00 0.00 C ATOM 98 CD GLN A 8 2.354 -5.418 2.340 1.00 0.00 C ATOM 99 OE1 GLN A 8 2.633 -6.598 2.524 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.419 -4.870 3.093 1.00 0.00 N ATOM 0 H GLN A 8 2.996 -7.817 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 8 2.670 -4.948 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.373 -6.167 0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.813 -4.647 0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.667 -3.794 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.307 -3.987 0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.167 -3.890 2.961 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.948 -5.426 3.807 1.00 0.00 H new ATOM 121 N TRP A 10 4.887 -3.722 -5.263 1.00 0.00 N ATOM 122 CA TRP A 10 4.534 -2.406 -5.823 1.00 0.00 C ATOM 123 C TRP A 10 5.573 -1.340 -5.391 1.00 0.00 C ATOM 124 O TRP A 10 6.723 -1.682 -5.100 1.00 0.00 O ATOM 125 CB TRP A 10 3.095 -2.047 -5.379 1.00 0.00 C ATOM 126 CG TRP A 10 2.938 -1.773 -3.912 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.243 -2.643 -2.927 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.470 -0.569 -3.232 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.066 -2.059 -1.695 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.574 -0.788 -1.827 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.993 0.693 -3.643 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.228 0.174 -0.885 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.635 1.674 -2.693 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.752 1.413 -1.321 1.00 0.00 C ATOM 0 HA TRP A 10 4.557 -2.436 -6.912 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.767 -1.169 -5.935 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.430 -2.866 -5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.579 -3.657 -3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.273 -2.511 -0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.901 0.911 -4.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.326 -0.034 0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.268 2.633 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.474 2.169 -0.601 1.00 0.00 H new ATOM 144 N LYS A 11 5.204 -0.049 -5.326 1.00 0.00 N ATOM 145 CA LYS A 11 6.147 1.042 -5.015 1.00 0.00 C ATOM 146 C LYS A 11 6.752 0.969 -3.588 1.00 0.00 C ATOM 147 O LYS A 11 7.958 1.177 -3.429 1.00 0.00 O ATOM 148 CB LYS A 11 5.505 2.410 -5.367 1.00 0.00 C ATOM 149 CG LYS A 11 4.457 2.937 -4.371 1.00 0.00 C ATOM 150 CD LYS A 11 5.042 3.872 -3.305 1.00 0.00 C ATOM 151 CE LYS A 11 4.231 3.896 -1.990 1.00 0.00 C ATOM 152 NZ LYS A 11 3.239 5.008 -1.971 1.00 0.00 N ATOM 0 H LYS A 11 4.248 0.268 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 11 7.023 0.916 -5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.300 3.151 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.037 2.328 -6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.679 3.467 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.978 2.091 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.064 3.564 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.093 4.883 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.713 2.945 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.912 4.002 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.715 4.990 -1.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.735 5.917 -2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.574 4.893 -2.762 1.00 0.00 H new ATOM 162 N GLU A 12 5.917 0.649 -2.584 1.00 0.00 N ATOM 163 CA GLU A 12 6.192 0.593 -1.130 1.00 0.00 C ATOM 164 C GLU A 12 6.697 1.898 -0.470 1.00 0.00 C ATOM 165 O GLU A 12 7.259 2.778 -1.118 1.00 0.00 O ATOM 166 CB GLU A 12 7.141 -0.571 -0.769 1.00 0.00 C ATOM 167 CG GLU A 12 6.405 -1.902 -0.616 1.00 0.00 C ATOM 168 CD GLU A 12 7.350 -2.967 -0.038 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.252 -3.449 -0.766 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.219 -3.306 1.163 1.00 0.00 O ATOM 0 H GLU A 12 4.948 0.401 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 12 5.201 0.425 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.902 -0.668 -1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.659 -0.337 0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.543 -1.776 0.039 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.025 -2.229 -1.584 1.00 0.00 H new ATOM 175 N ASN A 13 6.483 2.001 0.851 1.00 0.00 N ATOM 176 CA ASN A 13 6.849 3.107 1.759 1.00 0.00 C ATOM 177 C ASN A 13 5.812 4.251 1.694 1.00 0.00 C ATOM 178 O ASN A 13 5.796 5.035 0.742 1.00 0.00 O ATOM 179 CB ASN A 13 8.300 3.590 1.559 1.00 0.00 C ATOM 180 CG ASN A 13 8.753 4.496 2.700 1.00 0.00 C ATOM 181 OD1 ASN A 13 9.296 4.041 3.701 1.00 0.00 O ATOM 182 ND2 ASN A 13 8.536 5.796 2.594 1.00 0.00 N ATOM 0 H ASN A 13 6.010 1.252 1.357 1.00 0.00 H new ATOM 0 HA ASN A 13 6.821 2.713 2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.965 2.729 1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.378 4.127 0.614 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.820 6.424 3.346 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.084 6.171 1.760 1.00 0.00 H new