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= 1.17 K(o=1.2,f=-7.8!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -0.038 2.883 1.332 1.00 0.00 N ATOM 76 CA ASN A 5 -0.470 3.685 2.466 1.00 0.00 C ATOM 77 C ASN A 5 -1.383 2.832 3.347 1.00 0.00 C ATOM 78 O ASN A 5 -1.508 1.630 3.130 1.00 0.00 O ATOM 79 CB ASN A 5 -1.162 4.967 1.967 1.00 0.00 C ATOM 80 CG ASN A 5 -2.382 4.680 1.122 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.403 4.264 1.634 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.288 4.908 -0.162 1.00 0.00 N ATOM 0 HA ASN A 5 0.383 4.000 3.066 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.453 5.575 2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.452 5.555 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.089 4.737 -0.770 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.414 5.257 -0.555 1.00 0.00 H new ATOM 89 N GLN A 6 -1.997 3.448 4.347 1.00 0.00 N ATOM 90 CA GLN A 6 -2.821 2.728 5.319 1.00 0.00 C ATOM 91 C GLN A 6 -4.088 2.101 4.744 1.00 0.00 C ATOM 92 O GLN A 6 -4.534 1.061 5.211 1.00 0.00 O ATOM 93 CB GLN A 6 -3.226 3.693 6.438 1.00 0.00 C ATOM 94 CG GLN A 6 -2.041 4.234 7.243 1.00 0.00 C ATOM 95 CD GLN A 6 -2.447 5.229 8.278 1.00 0.00 C ATOM 96 OE1 GLN A 6 -3.544 5.750 8.271 1.00 0.00 O ATOM 97 NE2 GLN A 6 -1.552 5.511 9.171 1.00 0.00 N ATOM 0 H GLN A 6 -1.942 4.453 4.511 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.205 1.904 5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.771 4.531 6.004 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.911 3.183 7.115 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.528 3.403 7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.327 4.697 6.562 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.642 5.052 9.143 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.758 6.192 9.902 1.00 0.00 H new ATOM 106 N TYR A 7 -4.663 2.744 3.744 1.00 0.00 N ATOM 107 CA TYR A 7 -5.935 2.307 3.170 1.00 0.00 C ATOM 108 C TYR A 7 -5.746 1.424 1.942 1.00 0.00 C ATOM 109 O TYR A 7 -6.485 0.469 1.726 1.00 0.00 O ATOM 110 CB TYR A 7 -6.755 3.540 2.790 1.00 0.00 C ATOM 111 CG TYR A 7 -6.512 4.711 3.722 1.00 0.00 C ATOM 112 CD1 TYR A 7 -5.786 5.843 3.285 1.00 0.00 C ATOM 113 CD2 TYR A 7 -6.992 4.694 5.048 1.00 0.00 C ATOM 114 CE1 TYR A 7 -5.539 6.934 4.163 1.00 0.00 C ATOM 115 CE2 TYR A 7 -6.741 5.782 5.928 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.021 6.889 5.476 1.00 0.00 C ATOM 117 OH TYR A 7 -5.794 7.943 6.323 1.00 0.00 O ATOM 0 H TYR A 7 -4.270 3.577 3.306 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.454 1.710 3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.509 3.835 1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.815 3.285 2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.414 5.879 2.272 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.557 3.844 5.399 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.982 7.793 3.818 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.107 5.752 6.944 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.196 7.753 7.197 1.00 0.00 H new ATOM 127 N VAL A 8 -4.745 1.751 1.137 1.00 0.00 N ATOM 128 CA VAL A 8 -4.435 0.993 -0.072 1.00 0.00 C ATOM 129 C VAL A 8 -2.996 0.544 0.004 1.00 0.00 C ATOM 130 O VAL A 8 -2.061 1.363 -0.060 1.00 0.00 O ATOM 131 CB VAL A 8 -4.670 1.829 -1.357 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.303 1.014 -2.616 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.133 2.247 -1.432 1.00 0.00 C ATOM 0 H VAL A 8 -4.126 2.545 1.300 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.102 0.133 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.033 2.713 -1.317 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.476 1.620 -3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.252 0.728 -2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.922 0.118 -2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.298 2.835 -2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.764 1.359 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.385 2.847 -0.558 1.00 0.00 H new