USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 4 ASN : amide:sc= -0.117 K(o=-0.18,f=-3.9!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.0664 USER MOD Set 1.3: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 31:sc= 0.286 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.782 2.821 -1.084 1.00 0.00 N ATOM 26 CA THR A 2 -4.607 3.661 -0.850 1.00 0.00 C ATOM 27 C THR A 2 -3.335 2.882 -1.210 1.00 0.00 C ATOM 28 O THR A 2 -3.018 1.867 -0.580 1.00 0.00 O ATOM 29 CB THR A 2 -4.556 4.131 0.618 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.834 4.516 1.089 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.633 5.346 0.740 1.00 0.00 C ATOM 0 HA THR A 2 -4.674 4.545 -1.484 1.00 0.00 H new ATOM 0 HB THR A 2 -4.190 3.293 1.212 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.523 3.989 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.600 5.675 1.779 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.629 5.075 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.012 6.155 0.115 1.00 0.00 H new ATOM 39 N TRP A 3 -2.627 3.317 -2.259 1.00 0.00 N ATOM 40 CA TRP A 3 -1.354 2.724 -2.678 1.00 0.00 C ATOM 41 C TRP A 3 -0.267 2.957 -1.624 1.00 0.00 C ATOM 42 O TRP A 3 -0.127 4.073 -1.123 1.00 0.00 O ATOM 43 CB TRP A 3 -0.918 3.331 -4.016 1.00 0.00 C ATOM 44 CG TRP A 3 0.389 2.810 -4.534 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.576 3.457 -4.479 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.660 1.531 -5.182 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.555 2.676 -5.065 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.040 1.487 -5.537 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.126 0.409 -5.516 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.602 0.402 -6.226 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.428 -0.692 -6.194 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.786 -0.693 -6.558 1.00 0.00 C ATOM 0 H TRP A 3 -2.925 4.097 -2.845 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.495 1.649 -2.792 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.692 3.138 -4.758 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.846 4.413 -3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.734 4.433 -4.044 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.536 2.946 -5.139 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.172 0.395 -5.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.647 0.408 -6.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.193 -1.541 -6.436 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.202 -1.534 -7.092 1.00 0.00 H new ATOM 63 N ASN A 4 0.530 1.926 -1.324 1.00 0.00 N ATOM 64 CA ASN A 4 1.662 2.031 -0.411 1.00 0.00 C ATOM 65 C ASN A 4 3.006 2.031 -1.171 1.00 0.00 C ATOM 66 O ASN A 4 3.518 0.951 -1.491 1.00 0.00 O ATOM 67 CB ASN A 4 1.602 0.922 0.649 1.00 0.00 C ATOM 68 CG ASN A 4 2.739 1.091 1.653 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.405 2.112 1.722 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.038 0.077 2.438 1.00 0.00 N ATOM 0 H ASN A 4 0.403 0.992 -1.713 1.00 0.00 H new ATOM 0 HA ASN A 4 1.596 2.989 0.105 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.643 0.954 1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.673 -0.054 0.169 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.817 0.151 3.092 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.491 -0.782 2.392 1.00 0.00 H new ATOM 77 N PRO A 5 3.630 3.203 -1.412 1.00 0.00 N ATOM 78 CA PRO A 5 4.910 3.292 -2.113 1.00 0.00 C ATOM 79 C PRO A 5 6.086 2.683 -1.331 1.00 0.00 C ATOM 80 O PRO A 5 7.100 2.364 -1.944 1.00 0.00 O ATOM 81 CB PRO A 5 5.123 4.787 -2.379 1.00 0.00 C ATOM 82 CG PRO A 5 4.386 5.456 -1.222 1.00 0.00 C ATOM 83 CD PRO A 5 3.188 4.533 -1.006 1.00 0.00 C ATOM 0 HA PRO A 5 4.878 2.707 -3.032 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.181 5.048 -2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.714 5.087 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.010 5.525 -0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.075 6.470 -1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.874 4.539 0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.333 4.858 -1.598 1.00 0.00 H new ATOM 91 N ALA A 6 5.960 2.465 -0.012 1.00 0.00 N ATOM 92 CA ALA A 6 6.997 1.812 0.794 1.00 0.00 C ATOM 93 C ALA A 6 7.128 0.300 0.523 1.00 0.00 C ATOM 94 O ALA A 6 8.123 -0.302 0.921 1.00 0.00 O ATOM 95 CB ALA A 6 6.694 2.051 2.277 1.00 0.00 C ATOM 0 H ALA A 6 5.135 2.738 0.523 1.00 0.00 H new ATOM 0 HA ALA A 6 7.952 2.254 0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.459 1.570 2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.689 3.122 2.479 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.718 1.631 2.521 1.00 0.00 H new ATOM 101 N THR A 7 6.134 -0.316 -0.133 1.00 0.00 N ATOM 102 CA THR A 7 6.121 -1.759 -0.455 1.00 0.00 C ATOM 103 C THR A 7 5.745 -2.061 -1.904 1.00 0.00 C ATOM 104 O THR A 7 6.189 -3.084 -2.428 1.00 0.00 O ATOM 105 CB THR A 7 5.173 -2.544 0.469 1.00 0.00 C ATOM 106 OG1 THR A 7 3.914 -1.913 0.565 1.00 0.00 O ATOM 107 CG2 THR A 7 5.717 -2.682 1.889 1.00 0.00 C ATOM 0 H THR A 7 5.303 0.177 -0.461 1.00 0.00 H new ATOM 0 HA THR A 7 7.150 -2.082 -0.297 1.00 0.00 H new ATOM 0 HB THR A 7 5.082 -3.531 0.016 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.331 -2.434 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.008 -3.244 2.497 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.671 -3.209 1.864 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.861 -1.692 2.321 1.00 0.00 H new ATOM 115 N GLY A 8 4.962 -1.205 -2.563 1.00 0.00 N ATOM 116 CA GLY A 8 4.537 -1.391 -3.948 1.00 0.00 C ATOM 117 C GLY A 8 3.250 -2.208 -4.078 1.00 0.00 C ATOM 118 O GLY A 8 3.151 -3.043 -4.975 1.00 0.00 O ATOM 0 H GLY A 8 4.601 -0.350 -2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.389 -0.415 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.333 -1.888 -4.502 1.00 0.00 H new ATOM 122 N LYS A 9 2.272 -1.985 -3.186 1.00 0.00 N ATOM 123 CA LYS A 9 0.972 -2.672 -3.200 1.00 0.00 C ATOM 124 C LYS A 9 -0.179 -1.749 -2.776 1.00 0.00 C ATOM 125 O LYS A 9 0.035 -0.758 -2.074 1.00 0.00 O ATOM 126 CB LYS A 9 1.071 -3.955 -2.348 1.00 0.00 C ATOM 127 CG LYS A 9 1.307 -3.728 -0.837 1.00 0.00 C ATOM 128 CD LYS A 9 0.059 -3.980 0.029 1.00 0.00 C ATOM 129 CE LYS A 9 -0.318 -2.767 0.890 1.00 0.00 C ATOM 130 NZ LYS A 9 0.344 -2.816 2.212 1.00 0.00 N ATOM 0 H LYS A 9 2.364 -1.313 -2.424 1.00 0.00 H new ATOM 0 HA LYS A 9 0.730 -2.961 -4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.151 -4.527 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.883 -4.568 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.110 -4.384 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.646 -2.704 -0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.781 -4.237 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.238 -4.839 0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.034 -1.850 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.399 -2.736 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.068 -1.982 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.054 -3.679 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.376 -2.821 2.083 1.00 0.00 H new ATOM 144 N TRP A 10 -1.404 -2.088 -3.191 1.00 0.00 N ATOM 145 CA TRP A 10 -2.629 -1.395 -2.780 1.00 0.00 C ATOM 146 C TRP A 10 -3.076 -1.811 -1.376 1.00 0.00 C ATOM 147 O TRP A 10 -2.790 -2.909 -0.909 1.00 0.00 O ATOM 148 CB TRP A 10 -3.753 -1.653 -3.794 1.00 0.00 C ATOM 149 CG TRP A 10 -3.653 -0.837 -5.045 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.219 -1.273 -6.250 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.973 0.577 -5.222 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.230 -0.224 -7.151 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.685 0.942 -6.569 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.463 1.591 -4.372 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.867 2.248 -7.049 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.675 2.901 -4.846 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.371 3.231 -6.179 1.00 0.00 C ATOM 0 H TRP A 10 -1.575 -2.863 -3.832 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.409 -0.328 -2.752 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.749 -2.710 -4.062 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.711 -1.449 -3.316 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.912 -2.284 -6.474 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.938 -0.302 -8.125 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.679 1.359 -3.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.623 2.495 -8.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.073 3.655 -4.183 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.525 4.239 -6.534 1.00 0.00 H new