USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 35 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 4 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.104) USER MOD Single : A 5 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.17) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 0.899 -5.188 -1.970 1.00 50.45 N ATOM 44 CA GLY A 3 -0.349 -5.914 -1.822 1.00 43.21 C ATOM 45 C GLY A 3 -1.500 -5.241 -2.543 1.00 71.51 C ATOM 46 O GLY A 3 -2.485 -5.890 -2.897 1.00 31.12 O ATOM 0 HA2 GLY A 3 -0.225 -6.926 -2.207 1.00 43.21 H new ATOM 0 HA3 GLY A 3 -0.590 -6.004 -0.763 1.00 43.21 H new ATOM 50 N LYS A 4 -1.379 -3.936 -2.761 1.00 25.43 N ATOM 51 CA LYS A 4 -2.417 -3.174 -3.444 1.00 20.12 C ATOM 52 C LYS A 4 -2.378 -3.428 -4.947 1.00 53.13 C ATOM 53 O LYS A 4 -3.392 -3.305 -5.633 1.00 73.30 O ATOM 54 CB LYS A 4 -2.249 -1.679 -3.164 1.00 24.03 C ATOM 55 CG LYS A 4 -3.036 -0.790 -4.111 1.00 31.32 C ATOM 56 CD LYS A 4 -2.159 -0.251 -5.228 1.00 51.12 C ATOM 57 CE LYS A 4 -2.046 1.265 -5.166 1.00 23.53 C ATOM 58 NZ LYS A 4 -3.350 1.930 -5.437 1.00 61.01 N ATOM 0 H LYS A 4 -0.571 -3.384 -2.474 1.00 25.43 H new ATOM 0 HA LYS A 4 -3.384 -3.502 -3.063 1.00 20.12 H new ATOM 0 HB2 LYS A 4 -2.562 -1.472 -2.141 1.00 24.03 H new ATOM 0 HB3 LYS A 4 -1.192 -1.422 -3.232 1.00 24.03 H new ATOM 0 HG2 LYS A 4 -3.864 -1.355 -4.538 1.00 31.32 H new ATOM 0 HG3 LYS A 4 -3.470 0.041 -3.555 1.00 31.32 H new ATOM 0 HD2 LYS A 4 -1.166 -0.694 -5.158 1.00 51.12 H new ATOM 0 HD3 LYS A 4 -2.573 -0.547 -6.192 1.00 51.12 H new ATOM 0 HE2 LYS A 4 -1.685 1.562 -4.182 1.00 23.53 H new ATOM 0 HE3 LYS A 4 -1.308 1.604 -5.892 1.00 23.53 H new ATOM 0 HZ1 LYS A 4 -3.186 2.926 -5.687 1.00 61.01 H new ATOM 0 HZ2 LYS A 4 -3.828 1.449 -6.226 1.00 61.01 H new ATOM 0 HZ3 LYS A 4 -3.948 1.880 -4.588 1.00 61.01 H new ATOM 72 N ASN A 5 -1.202 -3.783 -5.453 1.00 24.42 N ATOM 73 CA ASN A 5 -1.032 -4.056 -6.875 1.00 43.55 C ATOM 74 C ASN A 5 -0.950 -5.557 -7.136 1.00 53.53 C ATOM 75 O ASN A 5 -0.350 -5.996 -8.117 1.00 60.13 O ATOM 76 CB ASN A 5 0.229 -3.366 -7.401 1.00 22.12 C ATOM 77 CG ASN A 5 0.160 -1.857 -7.269 1.00 43.14 C ATOM 78 OD1 ASN A 5 -0.651 -1.202 -7.925 1.00 25.04 O ATOM 79 ND2 ASN A 5 1.014 -1.298 -6.420 1.00 13.44 N ATOM 0 H ASN A 5 -0.352 -3.888 -4.899 1.00 24.42 H new ATOM 0 HA ASN A 5 -1.901 -3.661 -7.401 1.00 43.55 H new ATOM 0 HB2 ASN A 5 1.097 -3.736 -6.855 1.00 22.12 H new ATOM 0 HB3 ASN A 5 0.374 -3.630 -8.448 1.00 22.12 H new ATOM 0 HD21 ASN A 5 1.016 -0.286 -6.290 1.00 13.44 H new ATOM 0 HD22 ASN A 5 1.668 -1.880 -5.897 1.00 13.44 H new ATOM 86 N LYS A 6 -1.559 -6.339 -6.252 1.00 21.04 N ATOM 87 CA LYS A 6 -1.558 -7.791 -6.385 1.00 51.14 C ATOM 88 C LYS A 6 -2.351 -8.225 -7.614 1.00 42.54 C ATOM 89 O LYS A 6 -2.102 -9.288 -8.181 1.00 73.54 O ATOM 90 CB LYS A 6 -2.147 -8.440 -5.131 1.00 0.33 C ATOM 91 CG LYS A 6 -3.643 -8.225 -4.980 1.00 0.32 C ATOM 92 CD LYS A 6 -4.126 -8.618 -3.594 1.00 2.54 C ATOM 93 CE LYS A 6 -5.634 -8.466 -3.465 1.00 23.20 C ATOM 94 NZ LYS A 6 -6.213 -9.464 -2.524 1.00 31.41 N ATOM 0 H LYS A 6 -2.060 -5.991 -5.435 1.00 21.04 H new ATOM 0 HA LYS A 6 -0.525 -8.119 -6.505 1.00 51.14 H new ATOM 0 HB2 LYS A 6 -1.943 -9.510 -5.156 1.00 0.33 H new ATOM 0 HB3 LYS A 6 -1.640 -8.040 -4.253 1.00 0.33 H new ATOM 0 HG2 LYS A 6 -3.882 -7.178 -5.166 1.00 0.32 H new ATOM 0 HG3 LYS A 6 -4.173 -8.811 -5.731 1.00 0.32 H new ATOM 0 HD2 LYS A 6 -3.845 -9.651 -3.389 1.00 2.54 H new ATOM 0 HD3 LYS A 6 -3.632 -7.998 -2.846 1.00 2.54 H new ATOM 0 HE2 LYS A 6 -5.869 -7.460 -3.118 1.00 23.20 H new ATOM 0 HE3 LYS A 6 -6.096 -8.581 -4.446 1.00 23.20 H new ATOM 0 HZ1 LYS A 6 -7.242 -9.328 -2.463 1.00 31.41 H new ATOM 0 HZ2 LYS A 6 -6.011 -10.424 -2.869 1.00 31.41 H new ATOM 0 HZ3 LYS A 6 -5.791 -9.338 -1.582 1.00 31.41 H new