USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 4 ASN : amide:sc= -5.02! C(o=-5!,f=-1.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00885 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.046 -6.990 1.362 1.00 0.00 N ATOM 2 CA PRO A 1 2.706 -5.723 1.594 1.00 0.00 C ATOM 3 C PRO A 1 2.102 -4.660 0.688 1.00 0.00 C ATOM 4 O PRO A 1 1.500 -4.981 -0.335 1.00 0.00 O ATOM 5 CB PRO A 1 4.170 -5.975 1.243 1.00 0.00 C ATOM 6 CG PRO A 1 4.080 -7.058 0.169 1.00 0.00 C ATOM 7 CD PRO A 1 2.907 -7.909 0.650 1.00 0.00 C ATOM 0 H2 PRO A 1 1.191 -6.838 0.827 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.770 -7.401 2.254 1.00 0.00 H new ATOM 0 HA PRO A 1 2.596 -5.368 2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.657 -5.074 0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.741 -6.310 2.109 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.896 -6.635 -0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.000 -7.638 0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.385 -8.371 -0.188 1.00 0.00 H new ATOM 0 HD3 PRO A 1 3.245 -8.717 1.299 1.00 0.00 H new ATOM 17 N PHE A 2 2.263 -3.390 1.066 1.00 0.00 N ATOM 18 CA PHE A 2 1.732 -2.289 0.287 1.00 0.00 C ATOM 19 C PHE A 2 2.826 -1.261 0.034 1.00 0.00 C ATOM 20 O PHE A 2 3.258 -0.571 0.955 1.00 0.00 O ATOM 21 CB PHE A 2 0.559 -1.659 1.033 1.00 0.00 C ATOM 22 CG PHE A 2 0.839 -1.409 2.495 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.487 -0.234 2.894 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.447 -2.352 3.454 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.744 -0.002 4.250 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.705 -2.120 4.810 1.00 0.00 C ATOM 27 CZ PHE A 2 1.353 -0.945 5.208 1.00 0.00 C ATOM 0 H PHE A 2 2.760 -3.107 1.911 1.00 0.00 H new ATOM 0 HA PHE A 2 1.378 -2.657 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.299 -0.715 0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.310 -2.311 0.944 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.789 0.494 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.054 -3.258 3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.244 0.905 4.557 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.404 -2.848 5.549 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.551 -0.766 6.254 1.00 0.00 H new ATOM 37 N CYS A 3 3.273 -1.160 -1.220 1.00 0.00 N ATOM 38 CA CYS A 3 4.311 -0.219 -1.589 1.00 0.00 C ATOM 39 C CYS A 3 3.823 1.204 -1.357 1.00 0.00 C ATOM 40 O CYS A 3 4.589 2.155 -1.493 1.00 0.00 O ATOM 41 CB CYS A 3 4.691 -0.429 -3.052 1.00 0.00 C ATOM 42 SG CYS A 3 5.484 1.005 -3.819 1.00 0.00 S ATOM 0 H CYS A 3 2.925 -1.725 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 3 5.194 -0.385 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.363 -1.284 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.794 -0.681 -3.617 1.00 0.00 H new ATOM 47 N ASN A 4 2.543 1.347 -1.006 1.00 0.00 N ATOM 48 CA ASN A 4 1.962 2.651 -0.757 1.00 0.00 C ATOM 49 C ASN A 4 1.539 2.761 0.701 1.00 0.00 C ATOM 50 O ASN A 4 2.310 3.217 1.542 1.00 0.00 O ATOM 51 CB ASN A 4 0.767 2.859 -1.684 1.00 0.00 C ATOM 52 CG ASN A 4 -0.150 3.950 -1.151 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.277 5.087 -0.967 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.416 3.602 -0.905 1.00 0.00 N ATOM 0 H ASN A 4 1.895 0.568 -0.890 1.00 0.00 H new ATOM 0 HA ASN A 4 2.702 3.426 -0.958 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.117 3.127 -2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.211 1.927 -1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.075 4.294 -0.548 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.724 2.644 -1.074 1.00 0.00 H new ATOM 61 N ALA A 5 0.307 2.341 0.998 1.00 0.00 N ATOM 62 CA ALA A 5 -0.214 2.393 2.349 1.00 0.00 C ATOM 63 C ALA A 5 -1.721 2.181 2.329 1.00 0.00 C ATOM 64 O ALA A 5 -2.385 2.328 3.353 1.00 0.00 O ATOM 65 CB ALA A 5 0.134 3.741 2.975 1.00 0.00 C ATOM 0 H ALA A 5 -0.344 1.961 0.311 1.00 0.00 H new ATOM 0 HA ALA A 5 0.236 1.601 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.257 3.782 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.217 3.863 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.309 4.542 2.383 1.00 0.00 H new ATOM 71 N PHE A 6 -2.261 1.834 1.158 1.00 0.00 N ATOM 72 CA PHE A 6 -3.684 1.604 1.013 1.00 0.00 C ATOM 73 C PHE A 6 -3.923 0.363 0.164 1.00 0.00 C ATOM 74 O PHE A 6 -5.013 -0.204 0.182 1.00 0.00 O ATOM 75 CB PHE A 6 -4.333 2.829 0.375 1.00 0.00 C ATOM 76 CG PHE A 6 -4.881 3.814 1.381 1.00 0.00 C ATOM 77 CD1 PHE A 6 -4.022 4.723 2.010 1.00 0.00 C ATOM 78 CD2 PHE A 6 -6.248 3.819 1.681 1.00 0.00 C ATOM 79 CE1 PHE A 6 -4.531 5.636 2.941 1.00 0.00 C ATOM 80 CE2 PHE A 6 -6.757 4.733 2.612 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.898 5.641 3.242 1.00 0.00 C ATOM 0 H PHE A 6 -1.725 1.708 0.299 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.132 1.440 1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.599 3.334 -0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.141 2.503 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.967 4.720 1.777 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.910 3.118 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.869 6.337 3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.812 4.737 2.844 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.290 6.346 3.960 1.00 0.00 H new ATOM 91 N THR A 7 -2.898 -0.058 -0.580 1.00 0.00 N ATOM 92 CA THR A 7 -3.004 -1.228 -1.428 1.00 0.00 C ATOM 93 C THR A 7 -1.618 -1.786 -1.718 1.00 0.00 C ATOM 94 O THR A 7 -1.291 -2.896 -1.305 1.00 0.00 O ATOM 95 CB THR A 7 -3.717 -0.853 -2.724 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.320 0.440 -3.122 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.226 -0.875 -2.499 1.00 0.00 C ATOM 0 H THR A 7 -1.987 0.401 -0.606 1.00 0.00 H new ATOM 0 HA THR A 7 -3.583 -1.998 -0.918 1.00 0.00 H new ATOM 0 HB THR A 7 -3.455 -1.569 -3.503 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.776 0.680 -3.955 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.736 -0.607 -3.424 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.533 -1.874 -2.191 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.488 -0.159 -1.720 1.00 0.00 H new ATOM 105 N GLY A 8 -0.800 -1.009 -2.432 1.00 0.00 N ATOM 106 CA GLY A 8 0.545 -1.429 -2.772 1.00 0.00 C ATOM 107 C GLY A 8 1.143 -0.493 -3.813 1.00 0.00 C ATOM 108 O GLY A 8 1.933 -0.916 -4.654 1.00 0.00 O ATOM 0 H GLY A 8 -1.054 -0.085 -2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.168 -1.435 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.529 -2.449 -3.156 1.00 0.00 H new ATOM 112 N CYS A 9 0.763 0.786 -3.753 1.00 0.00 N ATOM 113 CA CYS A 9 1.260 1.776 -4.686 1.00 0.00 C ATOM 114 C CYS A 9 1.303 1.186 -6.089 1.00 0.00 C ATOM 115 O CYS A 9 1.331 1.922 -7.073 1.00 0.00 O ATOM 116 CB CYS A 9 2.648 2.235 -4.249 1.00 0.00 C ATOM 117 SG CYS A 9 3.998 1.521 -5.222 1.00 0.00 S ATOM 0 H CYS A 9 0.109 1.152 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 9 0.594 2.639 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.699 3.322 -4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.792 1.975 -3.200 1.00 0.00 H new