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= 1.02 K(o=1,f=-7.3!) 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 0.251 2.752 1.189 1.00 0.00 N ATOM 76 CA ASN A 5 -0.112 3.557 2.352 1.00 0.00 C ATOM 77 C ASN A 5 -1.092 2.766 3.221 1.00 0.00 C ATOM 78 O ASN A 5 -1.310 1.583 2.989 1.00 0.00 O ATOM 79 CB ASN A 5 -0.691 4.907 1.900 1.00 0.00 C ATOM 80 CG ASN A 5 -1.958 4.757 1.091 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.014 4.469 1.633 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.869 4.962 -0.197 1.00 0.00 N ATOM 0 HA ASN A 5 0.771 3.775 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.895 5.522 2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.054 5.436 1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.699 4.883 -0.785 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.970 5.201 -0.614 1.00 0.00 H new ATOM 89 N GLN A 6 -1.665 3.414 4.225 1.00 0.00 N ATOM 90 CA GLN A 6 -2.541 2.747 5.191 1.00 0.00 C ATOM 91 C GLN A 6 -3.820 2.166 4.601 1.00 0.00 C ATOM 92 O GLN A 6 -4.276 1.107 5.020 1.00 0.00 O ATOM 93 CB GLN A 6 -2.930 3.744 6.286 1.00 0.00 C ATOM 94 CG GLN A 6 -1.747 4.253 7.116 1.00 0.00 C ATOM 95 CD GLN A 6 -2.141 5.311 8.091 1.00 0.00 C ATOM 96 OE1 GLN A 6 -3.204 5.893 8.011 1.00 0.00 O ATOM 97 NE2 GLN A 6 -1.272 5.577 9.013 1.00 0.00 N ATOM 0 H GLN A 6 -1.540 4.412 4.397 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.966 1.905 5.576 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.431 4.596 5.826 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.652 3.272 6.953 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.300 3.417 7.654 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.982 4.648 6.447 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.390 5.065 9.046 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.469 6.298 9.707 1.00 0.00 H new ATOM 106 N TYR A 7 -4.393 2.867 3.642 1.00 0.00 N ATOM 107 CA TYR A 7 -5.671 2.467 3.052 1.00 0.00 C ATOM 108 C TYR A 7 -5.477 1.670 1.770 1.00 0.00 C ATOM 109 O TYR A 7 -6.218 0.734 1.492 1.00 0.00 O ATOM 110 CB TYR A 7 -6.517 3.711 2.775 1.00 0.00 C ATOM 111 CG TYR A 7 -6.857 4.468 4.043 1.00 0.00 C ATOM 112 CD1 TYR A 7 -6.077 5.567 4.467 1.00 0.00 C ATOM 113 CD2 TYR A 7 -7.959 4.084 4.835 1.00 0.00 C ATOM 114 CE1 TYR A 7 -6.387 6.260 5.670 1.00 0.00 C ATOM 115 CE2 TYR A 7 -8.272 4.777 6.036 1.00 0.00 C ATOM 116 CZ TYR A 7 -7.477 5.854 6.443 1.00 0.00 C ATOM 117 OH TYR A 7 -7.771 6.518 7.606 1.00 0.00 O ATOM 0 H TYR A 7 -3.998 3.721 3.249 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.185 1.821 3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.978 4.370 2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.438 3.417 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.235 5.885 3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.574 3.252 4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.782 7.097 5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.120 4.473 6.632 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.559 6.112 8.024 1.00 0.00 H new ATOM 127 N VAL A 8 -4.469 2.037 0.995 1.00 0.00 N ATOM 128 CA VAL A 8 -4.151 1.328 -0.243 1.00 0.00 C ATOM 129 C VAL A 8 -2.794 0.683 -0.083 1.00 0.00 C ATOM 130 O VAL A 8 -1.746 1.331 -0.218 1.00 0.00 O ATOM 131 CB VAL A 8 -4.194 2.258 -1.476 1.00 0.00 C ATOM 132 CG1 VAL A 8 -3.850 1.483 -2.764 1.00 0.00 C ATOM 133 CG2 VAL A 8 -5.590 2.850 -1.598 1.00 0.00 C ATOM 0 H VAL A 8 -3.853 2.824 1.199 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.907 0.563 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.456 3.050 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.887 2.160 -3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.848 1.062 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.571 0.678 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.631 3.508 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.317 2.046 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.823 3.420 -0.699 1.00 0.00 H new