USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -170:sc= -0.158 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.335 F(o=-1.2,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -5.841 -0.603 -3.249 1.00 0.00 N ATOM 11 CA ASN A 2 -5.295 -0.755 -1.881 1.00 0.00 C ATOM 12 C ASN A 2 -4.176 0.250 -1.668 1.00 0.00 C ATOM 13 O ASN A 2 -3.007 -0.070 -1.753 1.00 0.00 O ATOM 14 CB ASN A 2 -4.757 -2.183 -1.784 1.00 0.00 C ATOM 15 CG ASN A 2 -5.886 -3.124 -1.369 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.579 -3.671 -2.204 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.099 -3.337 -0.101 1.00 0.00 N ATOM 0 HA ASN A 2 -6.055 -0.576 -1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.344 -2.494 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.945 -2.229 -1.058 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.848 -3.964 0.192 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.516 -2.877 0.598 1.00 0.00 H new ATOM 24 N LEU A 3 -4.530 1.449 -1.330 1.00 0.00 N ATOM 25 CA LEU A 3 -3.488 2.478 -1.034 1.00 0.00 C ATOM 26 C LEU A 3 -2.558 1.813 -0.041 1.00 0.00 C ATOM 27 O LEU A 3 -1.366 2.037 0.009 1.00 0.00 O ATOM 28 CB LEU A 3 -4.232 3.655 -0.401 1.00 0.00 C ATOM 29 CG LEU A 3 -4.379 4.778 -1.429 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.863 5.083 -1.643 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.671 6.034 -0.915 1.00 0.00 C ATOM 0 H LEU A 3 -5.495 1.769 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.924 2.833 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.214 3.334 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.688 4.016 0.472 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.932 4.467 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.968 5.883 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.369 4.189 -2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.310 5.394 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.775 6.835 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.119 6.344 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.614 5.818 -0.761 1.00 0.00 H new ATOM 43 N TRP A 4 -3.150 0.925 0.697 1.00 0.00 N ATOM 44 CA TRP A 4 -2.439 0.094 1.672 1.00 0.00 C ATOM 45 C TRP A 4 -1.037 -0.216 1.187 1.00 0.00 C ATOM 46 O TRP A 4 -0.041 0.241 1.713 1.00 0.00 O ATOM 47 CB TRP A 4 -3.260 -1.179 1.578 1.00 0.00 C ATOM 48 CG TRP A 4 -4.023 -1.389 2.793 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.656 -2.110 3.844 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.313 -0.880 3.047 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.679 -2.054 4.783 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.739 -1.289 4.316 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.124 -0.091 2.267 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.986 -0.907 4.812 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.386 0.308 2.737 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.818 -0.100 4.016 1.00 0.00 C ATOM 0 H TRP A 4 -4.152 0.740 0.653 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.344 0.543 2.660 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.935 -1.120 0.725 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.601 -2.030 1.405 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.725 -2.647 3.951 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.654 -2.513 5.693 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.790 0.223 1.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.307 -1.226 5.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.023 0.925 2.121 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.786 0.207 4.383 1.00 0.00 H new ATOM 67 N ALA A 5 -0.988 -1.021 0.175 1.00 0.00 N ATOM 68 CA ALA A 5 0.288 -1.447 -0.420 1.00 0.00 C ATOM 69 C ALA A 5 1.197 -0.246 -0.696 1.00 0.00 C ATOM 70 O ALA A 5 2.398 -0.382 -0.823 1.00 0.00 O ATOM 71 CB ALA A 5 -0.164 -2.110 -1.713 1.00 0.00 C ATOM 0 H ALA A 5 -1.813 -1.413 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 5 0.875 -2.103 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.706 -2.476 -2.258 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.825 -2.945 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.698 -1.384 -2.327 1.00 0.00 H new ATOM 77 N THR A 6 0.639 0.927 -0.778 1.00 0.00 N ATOM 78 CA THR A 6 1.468 2.129 -1.030 1.00 0.00 C ATOM 79 C THR A 6 2.164 2.541 0.262 1.00 0.00 C ATOM 80 O THR A 6 3.006 3.417 0.278 1.00 0.00 O ATOM 81 CB THR A 6 0.469 3.197 -1.462 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.460 2.634 -2.377 1.00 0.00 O ATOM 83 CG2 THR A 6 1.212 4.348 -2.130 1.00 0.00 C ATOM 0 H THR A 6 -0.361 1.103 -0.680 1.00 0.00 H new ATOM 0 HA THR A 6 2.242 1.966 -1.780 1.00 0.00 H new ATOM 0 HB THR A 6 -0.065 3.570 -0.588 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.001 3.348 -2.775 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.498 5.111 -2.439 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.923 4.780 -1.426 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.747 3.977 -3.004 1.00 0.00 H new ATOM 91 N GLY A 7 1.816 1.911 1.350 1.00 0.00 N ATOM 92 CA GLY A 7 2.454 2.260 2.644 1.00 0.00 C ATOM 93 C GLY A 7 3.188 1.037 3.189 1.00 0.00 C ATOM 94 O GLY A 7 3.987 1.132 4.099 1.00 0.00 O ATOM 0 H GLY A 7 1.117 1.170 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.151 3.087 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.700 2.594 3.357 1.00 0.00 H new ATOM 98 N HIS A 8 2.920 -0.114 2.636 1.00 0.00 N ATOM 99 CA HIS A 8 3.601 -1.350 3.119 1.00 0.00 C ATOM 100 C HIS A 8 4.897 -1.579 2.339 1.00 0.00 C ATOM 101 O HIS A 8 5.900 -1.990 2.887 1.00 0.00 O ATOM 102 CB HIS A 8 2.607 -2.481 2.853 1.00 0.00 C ATOM 103 CG HIS A 8 3.242 -3.799 3.200 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.249 -4.517 2.605 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.842 -4.546 4.297 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.473 -5.691 3.319 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.598 -5.658 4.328 1.00 0.00 N flip ATOM 0 H HIS A 8 2.260 -0.253 1.871 1.00 0.00 H new ATOM 0 HA HIS A 8 3.872 -1.287 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.704 -2.333 3.446 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.305 -2.475 1.806 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.065 -4.283 4.999 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.198 -6.462 3.104 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.514 -6.387 5.036 1.00 0.00 H new ATOM 115 N PHE A 9 4.880 -1.316 1.063 1.00 0.00 N ATOM 116 CA PHE A 9 6.108 -1.518 0.242 1.00 0.00 C ATOM 117 C PHE A 9 6.884 -0.204 0.118 1.00 0.00 C ATOM 118 O PHE A 9 8.098 -0.189 0.082 1.00 0.00 O ATOM 119 CB PHE A 9 5.599 -1.972 -1.126 1.00 0.00 C ATOM 120 CG PHE A 9 5.286 -3.448 -1.083 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.323 -4.380 -0.949 1.00 0.00 C ATOM 122 CD2 PHE A 9 3.960 -3.885 -1.176 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.033 -5.749 -0.909 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.669 -5.254 -1.136 1.00 0.00 C ATOM 125 CZ PHE A 9 4.706 -6.186 -1.002 1.00 0.00 C ATOM 0 H PHE A 9 4.068 -0.969 0.551 1.00 0.00 H new ATOM 0 HA PHE A 9 6.787 -2.246 0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.707 -1.408 -1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.350 -1.771 -1.890 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.346 -4.042 -0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.161 -3.166 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.833 -6.468 -0.806 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.646 -5.591 -1.208 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.482 -7.242 -0.970 1.00 0.00 H new