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= 1.31 K(o=1.3,f=-8.7!) 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 0.157 2.797 1.190 1.00 0.00 N ATOM 76 CA ASN A 5 -0.172 3.638 2.333 1.00 0.00 C ATOM 77 C ASN A 5 -1.123 2.873 3.256 1.00 0.00 C ATOM 78 O ASN A 5 -1.343 1.678 3.074 1.00 0.00 O ATOM 79 CB ASN A 5 -0.757 4.977 1.850 1.00 0.00 C ATOM 80 CG ASN A 5 -2.032 4.806 1.055 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.059 4.442 1.602 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.982 5.076 -0.223 1.00 0.00 N ATOM 0 HA ASN A 5 0.724 3.877 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.954 5.614 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.017 5.491 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.820 4.985 -0.797 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.105 5.378 -0.646 1.00 0.00 H new ATOM 89 N GLN A 6 -1.664 3.560 4.252 1.00 0.00 N ATOM 90 CA GLN A 6 -2.509 2.936 5.271 1.00 0.00 C ATOM 91 C GLN A 6 -3.827 2.362 4.753 1.00 0.00 C ATOM 92 O GLN A 6 -4.354 1.417 5.327 1.00 0.00 O ATOM 93 CB GLN A 6 -2.813 3.970 6.357 1.00 0.00 C ATOM 94 CG GLN A 6 -1.574 4.405 7.149 1.00 0.00 C ATOM 95 CD GLN A 6 -1.840 5.546 8.073 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.820 6.254 7.952 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.954 5.744 8.998 1.00 0.00 N ATOM 0 H GLN A 6 -1.533 4.563 4.380 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.943 2.086 5.652 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.267 4.847 5.896 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.549 3.556 7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.203 3.558 7.725 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.785 4.686 6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.144 5.128 9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.067 6.516 9.656 1.00 0.00 H new ATOM 106 N TYR A 7 -4.352 2.931 3.680 1.00 0.00 N ATOM 107 CA TYR A 7 -5.644 2.506 3.134 1.00 0.00 C ATOM 108 C TYR A 7 -5.485 1.662 1.875 1.00 0.00 C ATOM 109 O TYR A 7 -6.228 0.712 1.662 1.00 0.00 O ATOM 110 CB TYR A 7 -6.498 3.737 2.822 1.00 0.00 C ATOM 111 CG TYR A 7 -6.831 4.546 4.057 1.00 0.00 C ATOM 112 CD1 TYR A 7 -7.957 4.227 4.842 1.00 0.00 C ATOM 113 CD2 TYR A 7 -6.018 5.631 4.459 1.00 0.00 C ATOM 114 CE1 TYR A 7 -8.269 4.973 6.010 1.00 0.00 C ATOM 115 CE2 TYR A 7 -6.323 6.373 5.633 1.00 0.00 C ATOM 116 CZ TYR A 7 -7.445 6.036 6.393 1.00 0.00 C ATOM 117 OH TYR A 7 -7.745 6.757 7.521 1.00 0.00 O ATOM 0 H TYR A 7 -3.907 3.690 3.164 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.134 1.887 3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.969 4.370 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.423 3.420 2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.592 3.403 4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.155 5.899 3.867 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.138 4.720 6.599 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.690 7.194 5.936 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.074 7.460 7.648 1.00 0.00 H new ATOM 127 N VAL A 8 -4.509 2.001 1.048 1.00 0.00 N ATOM 128 CA VAL A 8 -4.235 1.247 -0.175 1.00 0.00 C ATOM 129 C VAL A 8 -2.857 0.640 -0.063 1.00 0.00 C ATOM 130 O VAL A 8 -1.837 1.334 -0.168 1.00 0.00 O ATOM 131 CB VAL A 8 -4.347 2.131 -1.440 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.063 1.308 -2.714 1.00 0.00 C ATOM 133 CG2 VAL A 8 -5.750 2.719 -1.520 1.00 0.00 C ATOM 0 H VAL A 8 -3.888 2.796 1.198 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.984 0.462 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.608 2.930 -1.373 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.148 1.952 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.055 0.895 -2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.785 0.495 -2.790 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.833 3.343 -2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.480 1.912 -1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.942 3.324 -0.634 1.00 0.00 H new