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= -5.13! C(o=-5.1!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0064 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.567 -7.148 0.646 1.00 0.00 N ATOM 2 CA PRO A 1 2.356 -5.955 1.437 1.00 0.00 C ATOM 3 C PRO A 1 1.799 -4.848 0.552 1.00 0.00 C ATOM 4 O PRO A 1 1.176 -5.123 -0.471 1.00 0.00 O ATOM 5 CB PRO A 1 3.739 -5.587 1.969 1.00 0.00 C ATOM 6 CG PRO A 1 4.671 -6.105 0.874 1.00 0.00 C ATOM 7 CD PRO A 1 3.977 -7.388 0.423 1.00 0.00 C ATOM 0 H2 PRO A 1 2.090 -7.053 -0.251 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.154 -7.951 1.120 1.00 0.00 H new ATOM 0 HA PRO A 1 1.643 -6.104 2.248 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.844 -4.512 2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.942 -6.060 2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.772 -5.391 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.674 -6.299 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 1 4.180 -7.599 -0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.326 -8.248 0.994 1.00 0.00 H new ATOM 17 N PHE A 2 2.024 -3.594 0.950 1.00 0.00 N ATOM 18 CA PHE A 2 1.543 -2.456 0.192 1.00 0.00 C ATOM 19 C PHE A 2 2.683 -1.475 -0.046 1.00 0.00 C ATOM 20 O PHE A 2 3.151 -0.826 0.886 1.00 0.00 O ATOM 21 CB PHE A 2 0.402 -1.786 0.953 1.00 0.00 C ATOM 22 CG PHE A 2 0.699 -1.572 2.418 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.402 -0.434 2.831 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.273 -2.512 3.364 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.679 -0.236 4.189 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.549 -2.314 4.722 1.00 0.00 C ATOM 27 CZ PHE A 2 1.253 -1.176 5.134 1.00 0.00 C ATOM 0 H PHE A 2 2.538 -3.349 1.796 1.00 0.00 H new ATOM 0 HA PHE A 2 1.170 -2.790 -0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.183 -0.824 0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.496 -2.397 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.731 0.292 2.102 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.269 -3.390 3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.221 0.642 4.507 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.219 -3.039 5.452 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.467 -1.024 6.182 1.00 0.00 H new ATOM 37 N CYS A 3 3.128 -1.369 -1.300 1.00 0.00 N ATOM 38 CA CYS A 3 4.208 -0.471 -1.656 1.00 0.00 C ATOM 39 C CYS A 3 3.786 0.969 -1.397 1.00 0.00 C ATOM 40 O CYS A 3 4.594 1.886 -1.518 1.00 0.00 O ATOM 41 CB CYS A 3 4.574 -0.672 -3.123 1.00 0.00 C ATOM 42 SG CYS A 3 5.423 0.741 -3.870 1.00 0.00 S ATOM 0 H CYS A 3 2.749 -1.901 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 3 5.084 -0.688 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.210 -1.553 -3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.665 -0.877 -3.689 1.00 0.00 H new ATOM 47 N ASN A 4 2.514 1.165 -1.041 1.00 0.00 N ATOM 48 CA ASN A 4 1.994 2.489 -0.767 1.00 0.00 C ATOM 49 C ASN A 4 1.582 2.594 0.694 1.00 0.00 C ATOM 50 O ASN A 4 2.377 3.000 1.539 1.00 0.00 O ATOM 51 CB ASN A 4 0.806 2.767 -1.684 1.00 0.00 C ATOM 52 CG ASN A 4 -0.060 3.888 -1.128 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.418 5.002 -0.927 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.338 3.591 -0.881 1.00 0.00 N ATOM 0 H ASN A 4 1.830 0.415 -0.938 1.00 0.00 H new ATOM 0 HA ASN A 4 2.768 3.232 -0.958 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.164 3.037 -2.677 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.209 1.862 -1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.965 4.304 -0.509 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.688 2.651 -1.065 1.00 0.00 H new ATOM 61 N ALA A 5 0.333 2.225 0.990 1.00 0.00 N ATOM 62 CA ALA A 5 -0.179 2.278 2.344 1.00 0.00 C ATOM 63 C ALA A 5 -1.694 2.137 2.328 1.00 0.00 C ATOM 64 O ALA A 5 -2.347 2.298 3.357 1.00 0.00 O ATOM 65 CB ALA A 5 0.234 3.597 2.992 1.00 0.00 C ATOM 0 H ALA A 5 -0.338 1.886 0.300 1.00 0.00 H new ATOM 0 HA ALA A 5 0.237 1.456 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.151 3.638 4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.322 3.668 3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.173 4.428 2.417 1.00 0.00 H new ATOM 71 N PHE A 6 -2.254 1.835 1.154 1.00 0.00 N ATOM 72 CA PHE A 6 -3.687 1.674 1.011 1.00 0.00 C ATOM 73 C PHE A 6 -3.987 0.461 0.142 1.00 0.00 C ATOM 74 O PHE A 6 -5.103 -0.054 0.153 1.00 0.00 O ATOM 75 CB PHE A 6 -4.281 2.939 0.399 1.00 0.00 C ATOM 76 CG PHE A 6 -4.787 3.925 1.424 1.00 0.00 C ATOM 77 CD1 PHE A 6 -6.064 3.769 1.977 1.00 0.00 C ATOM 78 CD2 PHE A 6 -3.977 4.995 1.825 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.531 4.682 2.929 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.445 5.909 2.778 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.722 5.752 3.329 1.00 0.00 C ATOM 0 H PHE A 6 -1.727 1.698 0.291 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.138 1.513 1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.524 3.424 -0.217 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.102 2.662 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.689 2.944 1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.992 5.115 1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.516 4.561 3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.821 6.734 3.087 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.083 6.457 4.063 1.00 0.00 H new ATOM 91 N THR A 7 -2.985 0.005 -0.613 1.00 0.00 N ATOM 92 CA THR A 7 -3.149 -1.144 -1.482 1.00 0.00 C ATOM 93 C THR A 7 -1.792 -1.760 -1.788 1.00 0.00 C ATOM 94 O THR A 7 -1.516 -2.892 -1.399 1.00 0.00 O ATOM 95 CB THR A 7 -3.850 -0.713 -2.767 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.399 0.571 -3.140 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.358 -0.676 -2.537 1.00 0.00 C ATOM 0 H THR A 7 -2.053 0.420 -0.634 1.00 0.00 H new ATOM 0 HA THR A 7 -3.761 -1.896 -0.984 1.00 0.00 H new ATOM 0 HB THR A 7 -3.622 -1.424 -3.561 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.847 0.848 -3.966 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.859 -0.368 -3.455 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.707 -1.668 -2.249 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.588 0.034 -1.743 1.00 0.00 H new ATOM 105 N GLY A 8 -0.941 -1.008 -2.490 1.00 0.00 N ATOM 106 CA GLY A 8 0.381 -1.484 -2.845 1.00 0.00 C ATOM 107 C GLY A 8 1.019 -0.556 -3.869 1.00 0.00 C ATOM 108 O GLY A 8 1.789 -0.999 -4.719 1.00 0.00 O ATOM 0 H GLY A 8 -1.152 -0.066 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.007 -1.539 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.315 -2.494 -3.251 1.00 0.00 H new ATOM 112 N CYS A 9 0.696 0.736 -3.786 1.00 0.00 N ATOM 113 CA CYS A 9 1.235 1.721 -4.702 1.00 0.00 C ATOM 114 C CYS A 9 1.248 1.156 -6.115 1.00 0.00 C ATOM 115 O CYS A 9 0.550 1.658 -6.993 1.00 0.00 O ATOM 116 CB CYS A 9 2.644 2.108 -4.261 1.00 0.00 C ATOM 117 SG CYS A 9 3.958 1.356 -5.253 1.00 0.00 S ATOM 0 H CYS A 9 0.059 1.118 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 9 0.609 2.613 -4.694 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.743 3.192 -4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.779 1.820 -3.219 1.00 0.00 H new