USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 1 LYS N :NH3+ 156:sc= -0.202 (180deg=-1.03) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.07 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.448 -0.600 1.088 1.00 5.41 N ATOM 2 CA LYS A 1 1.784 -0.020 -0.073 1.00 43.12 C ATOM 3 C LYS A 1 1.729 -1.020 -1.224 1.00 1.31 C ATOM 4 O LYS A 1 1.732 -0.636 -2.394 1.00 11.23 O ATOM 5 CB LYS A 1 2.512 1.250 -0.521 1.00 75.14 C ATOM 6 CG LYS A 1 4.002 1.053 -0.737 1.00 1.21 C ATOM 7 CD LYS A 1 4.416 1.429 -2.150 1.00 34.30 C ATOM 8 CE LYS A 1 5.837 0.981 -2.452 1.00 63.33 C ATOM 9 NZ LYS A 1 5.880 -0.026 -3.549 1.00 2.11 N ATOM 0 H1 LYS A 1 2.836 0.160 1.682 1.00 5.41 H new ATOM 0 H2 LYS A 1 1.762 -1.154 1.639 1.00 5.41 H new ATOM 0 H3 LYS A 1 3.220 -1.221 0.772 1.00 5.41 H new ATOM 0 HA LYS A 1 0.764 0.235 0.213 1.00 43.12 H new ATOM 0 HB2 LYS A 1 2.063 1.608 -1.448 1.00 75.14 H new ATOM 0 HB3 LYS A 1 2.362 2.028 0.227 1.00 75.14 H new ATOM 0 HG2 LYS A 1 4.557 1.659 -0.021 1.00 1.21 H new ATOM 0 HG3 LYS A 1 4.264 0.012 -0.545 1.00 1.21 H new ATOM 0 HD2 LYS A 1 3.730 0.974 -2.865 1.00 34.30 H new ATOM 0 HD3 LYS A 1 4.339 2.509 -2.278 1.00 34.30 H new ATOM 0 HE2 LYS A 1 6.439 1.846 -2.729 1.00 63.33 H new ATOM 0 HE3 LYS A 1 6.283 0.557 -1.552 1.00 63.33 H new ATOM 0 HZ1 LYS A 1 6.866 -0.306 -3.725 1.00 2.11 H new ATOM 0 HZ2 LYS A 1 5.326 -0.862 -3.274 1.00 2.11 H new ATOM 0 HZ3 LYS A 1 5.478 0.386 -4.415 1.00 2.11 H new ATOM 23 N PHE A 2 1.678 -2.303 -0.884 1.00 75.53 N ATOM 24 CA PHE A 2 1.621 -3.358 -1.889 1.00 71.54 C ATOM 25 C PHE A 2 0.265 -4.057 -1.869 1.00 34.22 C ATOM 26 O PHE A 2 0.162 -5.246 -2.166 1.00 60.53 O ATOM 27 CB PHE A 2 2.736 -4.379 -1.652 1.00 44.51 C ATOM 28 CG PHE A 2 3.400 -4.846 -2.916 1.00 1.01 C ATOM 29 CD1 PHE A 2 4.451 -4.131 -3.467 1.00 63.22 C ATOM 30 CD2 PHE A 2 2.973 -6.000 -3.552 1.00 62.32 C ATOM 31 CE1 PHE A 2 5.063 -4.559 -4.630 1.00 41.23 C ATOM 32 CE2 PHE A 2 3.581 -6.433 -4.715 1.00 64.15 C ATOM 33 CZ PHE A 2 4.629 -5.712 -5.255 1.00 15.24 C ATOM 0 H PHE A 2 1.675 -2.638 0.080 1.00 75.53 H new ATOM 0 HA PHE A 2 1.759 -2.899 -2.868 1.00 71.54 H new ATOM 0 HB2 PHE A 2 3.488 -3.938 -0.997 1.00 44.51 H new ATOM 0 HB3 PHE A 2 2.323 -5.241 -1.128 1.00 44.51 H new ATOM 0 HD1 PHE A 2 4.796 -3.229 -2.983 1.00 63.22 H new ATOM 0 HD2 PHE A 2 2.155 -6.568 -3.134 1.00 62.32 H new ATOM 0 HE1 PHE A 2 5.881 -3.992 -5.050 1.00 41.23 H new ATOM 0 HE2 PHE A 2 3.237 -7.334 -5.201 1.00 64.15 H new ATOM 0 HZ PHE A 2 5.107 -6.049 -6.163 1.00 15.24 H new ATOM 43 N GLY A 3 -0.775 -3.308 -1.514 1.00 72.02 N ATOM 44 CA GLY A 3 -2.111 -3.872 -1.460 1.00 54.41 C ATOM 45 C GLY A 3 -2.810 -3.837 -2.805 1.00 31.02 C ATOM 46 O GLY A 3 -3.318 -4.855 -3.276 1.00 11.13 O ATOM 0 H GLY A 3 -0.716 -2.321 -1.263 1.00 72.02 H new ATOM 0 HA2 GLY A 3 -2.053 -4.903 -1.111 1.00 54.41 H new ATOM 0 HA3 GLY A 3 -2.705 -3.321 -0.731 1.00 54.41 H new ATOM 50 N LYS A 4 -2.838 -2.662 -3.425 1.00 70.42 N ATOM 51 CA LYS A 4 -3.480 -2.498 -4.724 1.00 1.40 C ATOM 52 C LYS A 4 -2.606 -3.064 -5.839 1.00 1.44 C ATOM 53 O LYS A 4 -3.106 -3.471 -6.886 1.00 52.41 O ATOM 54 CB LYS A 4 -3.769 -1.018 -4.989 1.00 63.32 C ATOM 55 CG LYS A 4 -4.087 -0.712 -6.442 1.00 53.33 C ATOM 56 CD LYS A 4 -2.872 -0.172 -7.178 1.00 32.02 C ATOM 57 CE LYS A 4 -3.097 1.255 -7.654 1.00 73.22 C ATOM 58 NZ LYS A 4 -2.221 1.599 -8.808 1.00 72.02 N ATOM 0 H LYS A 4 -2.424 -1.809 -3.049 1.00 70.42 H new ATOM 0 HA LYS A 4 -4.420 -3.049 -4.709 1.00 1.40 H new ATOM 0 HB2 LYS A 4 -4.608 -0.703 -4.368 1.00 63.32 H new ATOM 0 HB3 LYS A 4 -2.906 -0.427 -4.682 1.00 63.32 H new ATOM 0 HG2 LYS A 4 -4.440 -1.617 -6.936 1.00 53.33 H new ATOM 0 HG3 LYS A 4 -4.897 0.016 -6.493 1.00 53.33 H new ATOM 0 HD2 LYS A 4 -2.003 -0.205 -6.521 1.00 32.02 H new ATOM 0 HD3 LYS A 4 -2.649 -0.811 -8.033 1.00 32.02 H new ATOM 0 HE2 LYS A 4 -4.141 1.382 -7.940 1.00 73.22 H new ATOM 0 HE3 LYS A 4 -2.905 1.946 -6.833 1.00 73.22 H new ATOM 0 HZ1 LYS A 4 -2.404 2.579 -9.103 1.00 72.02 H new ATOM 0 HZ2 LYS A 4 -1.224 1.502 -8.528 1.00 72.02 H new ATOM 0 HZ3 LYS A 4 -2.422 0.956 -9.600 1.00 72.02 H new ATOM 72 N ASN A 5 -1.298 -3.087 -5.605 1.00 22.15 N ATOM 73 CA ASN A 5 -0.354 -3.604 -6.589 1.00 74.51 C ATOM 74 C ASN A 5 0.042 -5.041 -6.261 1.00 14.23 C ATOM 75 O ASN A 5 1.129 -5.495 -6.619 1.00 54.41 O ATOM 76 CB ASN A 5 0.893 -2.720 -6.645 1.00 52.10 C ATOM 77 CG ASN A 5 0.590 -1.325 -7.157 1.00 13.01 C ATOM 78 OD1 ASN A 5 0.371 -1.124 -8.352 1.00 34.14 O ATOM 79 ND2 ASN A 5 0.576 -0.353 -6.252 1.00 42.13 N ATOM 0 H ASN A 5 -0.868 -2.754 -4.742 1.00 22.15 H new ATOM 0 HA ASN A 5 -0.842 -3.594 -7.563 1.00 74.51 H new ATOM 0 HB2 ASN A 5 1.331 -2.651 -5.649 1.00 52.10 H new ATOM 0 HB3 ASN A 5 1.638 -3.187 -7.290 1.00 52.10 H new ATOM 0 HD21 ASN A 5 0.378 0.606 -6.537 1.00 42.13 H new ATOM 0 HD22 ASN A 5 0.763 -0.566 -5.272 1.00 42.13 H new ATOM 86 N LYS A 6 -0.848 -5.752 -5.577 1.00 72.40 N ATOM 87 CA LYS A 6 -0.594 -7.138 -5.201 1.00 74.10 C ATOM 88 C LYS A 6 -0.273 -7.985 -6.428 1.00 50.35 C ATOM 89 O LYS A 6 0.577 -8.874 -6.376 1.00 11.32 O ATOM 90 CB LYS A 6 -1.806 -7.720 -4.470 1.00 55.11 C ATOM 91 CG LYS A 6 -3.082 -7.700 -5.295 1.00 44.21 C ATOM 92 CD LYS A 6 -4.316 -7.816 -4.417 1.00 10.23 C ATOM 93 CE LYS A 6 -5.189 -8.989 -4.835 1.00 14.12 C ATOM 94 NZ LYS A 6 -4.966 -10.182 -3.972 1.00 10.21 N ATOM 0 H LYS A 6 -1.752 -5.391 -5.272 1.00 72.40 H new ATOM 0 HA LYS A 6 0.268 -7.155 -4.534 1.00 74.10 H new ATOM 0 HB2 LYS A 6 -1.586 -8.748 -4.181 1.00 55.11 H new ATOM 0 HB3 LYS A 6 -1.969 -7.158 -3.550 1.00 55.11 H new ATOM 0 HG2 LYS A 6 -3.130 -6.776 -5.871 1.00 44.21 H new ATOM 0 HG3 LYS A 6 -3.066 -8.521 -6.012 1.00 44.21 H new ATOM 0 HD2 LYS A 6 -4.014 -7.939 -3.377 1.00 10.23 H new ATOM 0 HD3 LYS A 6 -4.893 -6.893 -4.475 1.00 10.23 H new ATOM 0 HE2 LYS A 6 -6.238 -8.697 -4.786 1.00 14.12 H new ATOM 0 HE3 LYS A 6 -4.978 -9.247 -5.873 1.00 14.12 H new ATOM 0 HZ1 LYS A 6 -5.579 -10.960 -4.289 1.00 10.21 H new ATOM 0 HZ2 LYS A 6 -3.971 -10.477 -4.038 1.00 10.21 H new ATOM 0 HZ3 LYS A 6 -5.192 -9.944 -2.985 1.00 10.21 H new ATOM 108 N SER A 7 -0.957 -7.702 -7.533 1.00 1.25 N ATOM 109 CA SER A 7 -0.746 -8.439 -8.773 1.00 25.23 C ATOM 110 C SER A 7 0.298 -7.747 -9.645 1.00 34.40 C ATOM 111 O SER A 7 1.422 -8.228 -9.786 1.00 61.23 O ATOM 112 CB SER A 7 -2.061 -8.574 -9.541 1.00 54.14 C ATOM 113 OG SER A 7 -2.860 -7.413 -9.392 1.00 34.10 O ATOM 0 H SER A 7 -1.662 -6.967 -7.594 1.00 1.25 H new ATOM 0 HA SER A 7 -0.380 -9.433 -8.518 1.00 25.23 H new ATOM 0 HB2 SER A 7 -1.853 -8.743 -10.598 1.00 54.14 H new ATOM 0 HB3 SER A 7 -2.609 -9.445 -9.181 1.00 54.14 H new ATOM 0 HG SER A 7 -3.694 -7.524 -9.894 1.00 34.10 H new ATOM 119 N ARG A 8 -0.084 -6.616 -10.228 1.00 12.31 N ATOM 120 CA ARG A 8 0.817 -5.857 -11.088 1.00 34.44 C ATOM 121 C ARG A 8 1.281 -4.579 -10.396 1.00 20.35 C ATOM 122 O ARG A 8 2.457 -4.436 -10.060 1.00 13.24 O ATOM 123 CB ARG A 8 0.126 -5.513 -12.408 1.00 52.23 C ATOM 124 CG ARG A 8 -0.949 -4.447 -12.273 1.00 75.13 C ATOM 125 CD ARG A 8 -2.080 -4.667 -13.267 1.00 4.13 C ATOM 126 NE ARG A 8 -1.693 -4.298 -14.626 1.00 20.40 N ATOM 127 CZ ARG A 8 -2.557 -4.171 -15.627 1.00 11.33 C ATOM 128 NH1 ARG A 8 -3.850 -4.380 -15.421 1.00 71.14 N ATOM 129 NH2 ARG A 8 -2.128 -3.832 -16.836 1.00 33.20 N ATOM 0 H ARG A 8 -1.011 -6.205 -10.121 1.00 12.31 H new ATOM 0 HA ARG A 8 1.690 -6.476 -11.293 1.00 34.44 H new ATOM 0 HB2 ARG A 8 0.875 -5.173 -13.123 1.00 52.23 H new ATOM 0 HB3 ARG A 8 -0.321 -6.417 -12.821 1.00 52.23 H new ATOM 0 HG2 ARG A 8 -1.348 -4.457 -11.259 1.00 75.13 H new ATOM 0 HG3 ARG A 8 -0.509 -3.463 -12.433 1.00 75.13 H new ATOM 0 HD2 ARG A 8 -2.381 -5.714 -13.248 1.00 4.13 H new ATOM 0 HD3 ARG A 8 -2.947 -4.080 -12.965 1.00 4.13 H new ATOM 0 HE ARG A 8 -0.705 -4.129 -14.817 1.00 20.40 H new ATOM 0 HH11 ARG A 8 -4.183 -4.639 -14.492 1.00 71.14 H new ATOM 0 HH12 ARG A 8 -4.512 -4.282 -16.191 1.00 71.14 H new ATOM 0 HH21 ARG A 8 -1.134 -3.669 -16.997 1.00 33.20 H new ATOM 0 HH22 ARG A 8 -2.792 -3.735 -17.604 1.00 33.20 H new TER 143 ARG A 8