USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 32 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 5 ASN : amide:sc= 1.03 K(o=1,f=-8.3!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 0.067 3.081 0.474 1.00 0.00 N ATOM 76 CA ASN A 5 -0.196 3.955 1.611 1.00 0.00 C ATOM 77 C ASN A 5 -0.802 3.139 2.748 1.00 0.00 C ATOM 78 O ASN A 5 -0.844 1.915 2.682 1.00 0.00 O ATOM 79 CB ASN A 5 -1.075 5.148 1.193 1.00 0.00 C ATOM 80 CG ASN A 5 -2.439 4.731 0.709 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.270 4.292 1.491 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.691 4.879 -0.563 1.00 0.00 N ATOM 0 HA ASN A 5 0.739 4.382 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.187 5.825 2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.570 5.706 0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.606 4.625 -0.934 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.973 5.249 -1.186 1.00 0.00 H new ATOM 89 N GLN A 6 -1.255 3.818 3.789 1.00 0.00 N ATOM 90 CA GLN A 6 -1.772 3.164 4.990 1.00 0.00 C ATOM 91 C GLN A 6 -3.005 2.295 4.776 1.00 0.00 C ATOM 92 O GLN A 6 -3.175 1.277 5.438 1.00 0.00 O ATOM 93 CB GLN A 6 -2.134 4.242 6.020 1.00 0.00 C ATOM 94 CG GLN A 6 -0.949 5.064 6.510 1.00 0.00 C ATOM 95 CD GLN A 6 -1.356 6.168 7.435 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.514 6.538 7.526 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.395 6.713 8.116 1.00 0.00 N ATOM 0 H GLN A 6 -1.277 4.837 3.830 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.977 2.498 5.324 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.871 4.915 5.581 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.609 3.764 6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.244 4.409 7.021 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.426 5.488 5.652 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.561 6.373 8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.596 7.481 8.757 1.00 0.00 H new ATOM 106 N TYR A 7 -3.867 2.709 3.865 1.00 0.00 N ATOM 107 CA TYR A 7 -5.143 2.030 3.642 1.00 0.00 C ATOM 108 C TYR A 7 -5.143 1.186 2.373 1.00 0.00 C ATOM 109 O TYR A 7 -5.764 0.133 2.316 1.00 0.00 O ATOM 110 CB TYR A 7 -6.262 3.073 3.599 1.00 0.00 C ATOM 111 CG TYR A 7 -6.359 3.853 4.894 1.00 0.00 C ATOM 112 CD1 TYR A 7 -7.102 3.349 5.979 1.00 0.00 C ATOM 113 CD2 TYR A 7 -5.697 5.089 5.049 1.00 0.00 C ATOM 114 CE1 TYR A 7 -7.166 4.062 7.212 1.00 0.00 C ATOM 115 CE2 TYR A 7 -5.757 5.803 6.272 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.487 5.278 7.347 1.00 0.00 C ATOM 117 OH TYR A 7 -6.540 5.961 8.533 1.00 0.00 O ATOM 0 H TYR A 7 -3.711 3.516 3.261 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.308 1.339 4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.084 3.762 2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.213 2.577 3.402 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.629 2.412 5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.135 5.498 4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.736 3.665 8.039 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.243 6.747 6.375 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.014 6.785 8.460 1.00 0.00 H new ATOM 127 N VAL A 8 -4.419 1.646 1.362 1.00 0.00 N ATOM 128 CA VAL A 8 -4.288 0.916 0.104 1.00 0.00 C ATOM 129 C VAL A 8 -2.872 0.381 0.033 1.00 0.00 C ATOM 130 O VAL A 8 -1.899 1.123 -0.167 1.00 0.00 O ATOM 131 CB VAL A 8 -4.639 1.789 -1.121 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.474 0.989 -2.423 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.076 2.311 -0.988 1.00 0.00 C ATOM 0 H VAL A 8 -3.909 2.529 1.387 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.002 0.093 0.079 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.955 2.637 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.726 1.622 -3.274 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.441 0.652 -2.515 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.137 0.124 -2.405 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.321 2.927 -1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.766 1.469 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.163 2.909 -0.081 1.00 0.00 H new