USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 37 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= 0.726 K(o=0.73,f=-9.4!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.327 -1.905 0.428 1.00 0.00 N ATOM 76 CA ASN A 5 -2.158 -2.935 -0.187 1.00 0.00 C ATOM 77 C ASN A 5 -1.261 -4.081 -0.674 1.00 0.00 C ATOM 78 O ASN A 5 -0.076 -4.119 -0.356 1.00 0.00 O ATOM 79 CB ASN A 5 -2.985 -2.320 -1.332 1.00 0.00 C ATOM 80 CG ASN A 5 -2.124 -1.687 -2.401 1.00 0.00 C ATOM 81 OD1 ASN A 5 -1.223 -2.306 -2.939 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.408 -0.458 -2.720 1.00 0.00 N ATOM 0 HA ASN A 5 -2.860 -3.343 0.540 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.605 -3.095 -1.783 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.660 -1.568 -0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.869 0.019 -3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.170 0.028 -2.248 1.00 0.00 H new ATOM 89 N LYS A 6 -1.829 -5.017 -1.427 1.00 0.00 N ATOM 90 CA LYS A 6 -1.099 -6.211 -1.888 1.00 0.00 C ATOM 91 C LYS A 6 0.046 -5.971 -2.874 1.00 0.00 C ATOM 92 O LYS A 6 0.793 -6.896 -3.159 1.00 0.00 O ATOM 93 CB LYS A 6 -2.073 -7.196 -2.546 1.00 0.00 C ATOM 94 CG LYS A 6 -3.139 -7.749 -1.598 1.00 0.00 C ATOM 95 CD LYS A 6 -3.968 -8.867 -2.253 1.00 0.00 C ATOM 96 CE LYS A 6 -3.160 -10.169 -2.397 1.00 0.00 C ATOM 97 NZ LYS A 6 -3.975 -11.271 -3.023 1.00 0.00 N ATOM 0 H LYS A 6 -2.800 -4.978 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.642 -6.600 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.567 -6.699 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.505 -8.028 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.659 -8.133 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.801 -6.941 -1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.859 -9.057 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.308 -8.539 -3.236 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.275 -9.982 -3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.810 -10.489 -1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.394 -12.130 -3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.806 -11.468 -2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.288 -10.976 -3.970 1.00 0.00 H new ATOM 111 N TYR A 7 0.182 -4.761 -3.395 1.00 0.00 N ATOM 112 CA TYR A 7 1.239 -4.459 -4.364 1.00 0.00 C ATOM 113 C TYR A 7 2.274 -3.497 -3.800 1.00 0.00 C ATOM 114 O TYR A 7 3.462 -3.641 -4.056 1.00 0.00 O ATOM 115 CB TYR A 7 0.628 -3.857 -5.631 1.00 0.00 C ATOM 116 CG TYR A 7 -0.370 -4.771 -6.304 1.00 0.00 C ATOM 117 CD1 TYR A 7 -1.758 -4.538 -6.186 1.00 0.00 C ATOM 118 CD2 TYR A 7 0.063 -5.871 -7.072 1.00 0.00 C ATOM 119 CE1 TYR A 7 -2.697 -5.393 -6.830 1.00 0.00 C ATOM 120 CE2 TYR A 7 -0.871 -6.724 -7.716 1.00 0.00 C ATOM 121 CZ TYR A 7 -2.240 -6.475 -7.592 1.00 0.00 C ATOM 122 OH TYR A 7 -3.136 -7.297 -8.227 1.00 0.00 O ATOM 0 H TYR A 7 -0.421 -3.971 -3.168 1.00 0.00 H new ATOM 0 HA TYR A 7 1.743 -5.397 -4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.137 -2.917 -5.378 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.426 -3.621 -6.335 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.111 -3.702 -5.601 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.120 -6.067 -7.172 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.756 -5.208 -6.731 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.524 -7.563 -8.300 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.651 -7.997 -8.713 1.00 0.00 H new ATOM 132 N VAL A 8 1.822 -2.510 -3.041 1.00 0.00 N ATOM 133 CA VAL A 8 2.704 -1.514 -2.462 1.00 0.00 C ATOM 134 C VAL A 8 2.394 -1.399 -0.966 1.00 0.00 C ATOM 135 O VAL A 8 1.230 -1.236 -0.573 1.00 0.00 O ATOM 136 CB VAL A 8 2.500 -0.170 -3.230 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.588 1.025 -2.315 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.519 -0.054 -4.370 1.00 0.00 C ATOM 0 H VAL A 8 0.837 -2.379 -2.811 1.00 0.00 H new ATOM 0 HA VAL A 8 3.754 -1.792 -2.557 1.00 0.00 H new ATOM 0 HB VAL A 8 1.494 -0.179 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.440 1.937 -2.893 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.818 0.953 -1.547 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.570 1.050 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.368 0.887 -4.899 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.529 -0.081 -3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.386 -0.885 -5.063 1.00 0.00 H new