USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 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 Single : A 1 SER N :NH3+ -174:sc= -0.0945 (180deg=-0.124) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00589 USER MOD Single : A 2 ASN : amide:sc= -0.859 K(o=-0.86,f=-5.5!) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0947 F(o=-0.91,f=-0.095) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.336 -3.088 -2.181 1.00 0.00 N ATOM 2 CA SER A 1 -2.325 -4.192 -2.361 1.00 0.00 C ATOM 3 C SER A 1 -3.423 -4.104 -1.296 1.00 0.00 C ATOM 4 O SER A 1 -4.491 -4.664 -1.447 1.00 0.00 O ATOM 5 CB SER A 1 -1.517 -5.478 -2.196 1.00 0.00 C ATOM 6 OG SER A 1 -0.289 -5.354 -2.900 1.00 0.00 O ATOM 0 H1 SER A 1 -0.656 -3.099 -2.968 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.834 -2.175 -2.166 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.828 -3.220 -1.283 1.00 0.00 H new ATOM 0 HA SER A 1 -2.823 -4.145 -3.330 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.326 -5.668 -1.140 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.083 -6.328 -2.576 1.00 0.00 H new ATOM 0 HG SER A 1 0.233 -6.177 -2.795 1.00 0.00 H new ATOM 14 N ASN A 2 -3.167 -3.411 -0.217 1.00 0.00 N ATOM 15 CA ASN A 2 -4.176 -3.291 0.852 1.00 0.00 C ATOM 16 C ASN A 2 -4.946 -1.976 0.718 1.00 0.00 C ATOM 17 O ASN A 2 -6.157 -1.960 0.620 1.00 0.00 O ATOM 18 CB ASN A 2 -3.379 -3.310 2.157 1.00 0.00 C ATOM 19 CG ASN A 2 -3.466 -4.699 2.791 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.470 -5.380 2.929 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.626 -5.151 3.186 1.00 0.00 N ATOM 0 H ASN A 2 -2.290 -2.922 -0.038 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.912 -4.094 0.809 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.338 -3.052 1.963 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.770 -2.560 2.845 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.695 -6.076 3.610 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.463 -4.579 3.070 1.00 0.00 H new ATOM 28 N ASN A 3 -4.243 -0.873 0.704 1.00 0.00 N ATOM 29 CA ASN A 3 -4.913 0.451 0.568 1.00 0.00 C ATOM 30 C ASN A 3 -3.911 1.611 0.544 1.00 0.00 C ATOM 31 O ASN A 3 -4.228 2.707 0.126 1.00 0.00 O ATOM 32 CB ASN A 3 -5.848 0.580 1.774 1.00 0.00 C ATOM 33 CG ASN A 3 -7.102 1.335 1.344 1.00 0.00 C ATOM 34 OD1 ASN A 3 -7.043 2.116 0.303 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -8.142 1.215 1.961 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.227 -0.835 0.782 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.453 0.503 -0.378 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.113 -0.407 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.348 1.110 2.585 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.184 0.602 2.776 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.973 1.727 1.664 1.00 0.00 H new ATOM 42 N PHE A 4 -2.718 1.379 0.981 1.00 0.00 N ATOM 43 CA PHE A 4 -1.688 2.429 0.993 1.00 0.00 C ATOM 44 C PHE A 4 -0.387 1.799 0.508 1.00 0.00 C ATOM 45 O PHE A 4 -0.403 0.837 -0.236 1.00 0.00 O ATOM 46 CB PHE A 4 -1.558 2.860 2.462 1.00 0.00 C ATOM 47 CG PHE A 4 -2.560 2.139 3.341 1.00 0.00 C ATOM 48 CD1 PHE A 4 -2.339 0.804 3.712 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.701 2.809 3.796 1.00 0.00 C ATOM 50 CE1 PHE A 4 -3.262 0.144 4.533 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.621 2.151 4.619 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.402 0.817 4.987 1.00 0.00 C ATOM 0 H PHE A 4 -2.407 0.477 1.341 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.927 3.282 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.548 2.654 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.710 3.936 2.542 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.458 0.286 3.365 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.872 3.837 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.094 -0.885 4.816 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.500 2.671 4.971 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.113 0.308 5.621 1.00 0.00 H new ATOM 62 N GLY A 5 0.733 2.302 0.928 1.00 0.00 N ATOM 63 CA GLY A 5 2.013 1.692 0.494 1.00 0.00 C ATOM 64 C GLY A 5 2.727 1.116 1.715 1.00 0.00 C ATOM 65 O GLY A 5 3.938 1.013 1.751 1.00 0.00 O ATOM 0 H GLY A 5 0.818 3.106 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.827 0.907 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.641 2.439 0.008 1.00 0.00 H new ATOM 69 N ALA A 6 1.981 0.745 2.725 1.00 0.00 N ATOM 70 CA ALA A 6 2.600 0.185 3.948 1.00 0.00 C ATOM 71 C ALA A 6 2.847 -1.302 3.789 1.00 0.00 C ATOM 72 O ALA A 6 3.827 -1.851 4.253 1.00 0.00 O ATOM 73 CB ALA A 6 1.592 0.450 5.062 1.00 0.00 C ATOM 0 H ALA A 6 0.963 0.810 2.748 1.00 0.00 H new ATOM 0 HA ALA A 6 3.568 0.639 4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.980 0.062 6.004 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.424 1.523 5.153 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.650 -0.046 4.826 1.00 0.00 H new ATOM 79 N ILE A 7 1.949 -1.939 3.134 1.00 0.00 N ATOM 80 CA ILE A 7 2.044 -3.385 2.895 1.00 0.00 C ATOM 81 C ILE A 7 2.757 -3.636 1.566 1.00 0.00 C ATOM 82 O ILE A 7 3.295 -4.697 1.313 1.00 0.00 O ATOM 83 CB ILE A 7 0.594 -3.860 2.930 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.199 -4.380 1.580 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.342 -2.744 3.355 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.938 -5.698 1.391 1.00 0.00 C ATOM 0 H ILE A 7 1.118 -1.501 2.737 1.00 0.00 H new ATOM 0 HA ILE A 7 2.634 -3.933 3.630 1.00 0.00 H new ATOM 0 HB ILE A 7 0.514 -4.661 3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.879 -4.528 1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.466 -3.670 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.367 -3.115 3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.067 -2.398 4.351 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.266 -1.917 2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.685 -6.121 0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.013 -5.523 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.646 -6.395 2.177 1.00 0.00 H new ATOM 98 N LEU A 8 2.784 -2.645 0.736 1.00 0.00 N ATOM 99 CA LEU A 8 3.465 -2.769 -0.578 1.00 0.00 C ATOM 100 C LEU A 8 4.923 -2.306 -0.448 1.00 0.00 C ATOM 101 O LEU A 8 5.756 -2.572 -1.292 1.00 0.00 O ATOM 102 CB LEU A 8 2.571 -1.933 -1.527 1.00 0.00 C ATOM 103 CG LEU A 8 3.358 -0.853 -2.246 1.00 0.00 C ATOM 104 CD1 LEU A 8 3.999 0.057 -1.198 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.414 -1.518 -3.135 1.00 0.00 C ATOM 0 H LEU A 8 2.356 -1.736 0.912 1.00 0.00 H new ATOM 0 HA LEU A 8 3.559 -3.782 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.106 -2.592 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.765 -1.474 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 8 2.711 -0.249 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.570 0.840 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.220 0.510 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.665 -0.530 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.986 -0.751 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.086 -2.114 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.923 -2.163 -3.864 1.00 0.00 H new ATOM 117 N SER A 9 5.238 -1.646 0.623 1.00 0.00 N ATOM 118 CA SER A 9 6.639 -1.178 0.836 1.00 0.00 C ATOM 119 C SER A 9 7.456 -2.266 1.539 1.00 0.00 C ATOM 120 O SER A 9 8.247 -2.955 0.925 1.00 0.00 O ATOM 121 CB SER A 9 6.513 0.060 1.724 1.00 0.00 C ATOM 122 OG SER A 9 7.792 0.399 2.241 1.00 0.00 O ATOM 0 H SER A 9 4.585 -1.406 1.369 1.00 0.00 H new ATOM 0 HA SER A 9 7.149 -0.954 -0.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.107 0.893 1.150 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.817 -0.133 2.541 1.00 0.00 H new ATOM 0 HG SER A 9 7.715 1.194 2.809 1.00 0.00 H new ATOM 128 N SER A 10 7.265 -2.431 2.821 1.00 0.00 N ATOM 129 CA SER A 10 8.012 -3.469 3.560 1.00 0.00 C ATOM 130 C SER A 10 7.237 -3.893 4.811 1.00 0.00 C ATOM 131 O SER A 10 6.708 -4.992 4.812 1.00 0.00 O ATOM 132 CB SER A 10 9.344 -2.823 3.935 1.00 0.00 C ATOM 133 OG SER A 10 10.236 -3.825 4.405 1.00 0.00 O ATOM 134 OXT SER A 10 7.188 -3.110 5.746 1.00 0.00 O ATOM 0 H SER A 10 6.616 -1.882 3.385 1.00 0.00 H new ATOM 0 HA SER A 10 8.160 -4.369 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.772 -2.316 3.070 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.191 -2.066 4.705 1.00 0.00 H new ATOM 0 HG SER A 10 11.093 -3.414 4.645 1.00 0.00 H new TER 140 SER A 10