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 Single : A 1 LYS N :NH3+ 167:sc= -0.0203 (180deg=-0.253) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.159 K(o=0.16,f=-2.1!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.145 -0.785 0.462 1.00 62.43 N ATOM 2 CA LYS A 1 0.334 -0.130 -0.827 1.00 5.43 C ATOM 3 C LYS A 1 1.105 -1.030 -1.787 1.00 44.42 C ATOM 4 O LYS A 1 1.784 -0.549 -2.695 1.00 11.51 O ATOM 5 CB LYS A 1 1.079 1.195 -0.644 1.00 31.14 C ATOM 6 CG LYS A 1 0.182 2.342 -0.211 1.00 21.11 C ATOM 7 CD LYS A 1 0.759 3.080 0.985 1.00 10.13 C ATOM 8 CE LYS A 1 1.892 4.008 0.574 1.00 13.23 C ATOM 9 NZ LYS A 1 3.116 3.785 1.392 1.00 63.34 N ATOM 0 H1 LYS A 1 -0.180 -0.087 1.162 1.00 62.43 H new ATOM 0 H2 LYS A 1 -0.566 -1.538 0.368 1.00 62.43 H new ATOM 0 H3 LYS A 1 1.046 -1.198 0.777 1.00 62.43 H new ATOM 0 HA LYS A 1 -0.649 0.068 -1.253 1.00 5.43 H new ATOM 0 HB2 LYS A 1 1.866 1.060 0.098 1.00 31.14 H new ATOM 0 HB3 LYS A 1 1.567 1.460 -1.582 1.00 31.14 H new ATOM 0 HG2 LYS A 1 0.052 3.037 -1.041 1.00 21.11 H new ATOM 0 HG3 LYS A 1 -0.807 1.957 0.040 1.00 21.11 H new ATOM 0 HD2 LYS A 1 -0.027 3.657 1.472 1.00 10.13 H new ATOM 0 HD3 LYS A 1 1.125 2.360 1.717 1.00 10.13 H new ATOM 0 HE2 LYS A 1 2.126 3.852 -0.479 1.00 13.23 H new ATOM 0 HE3 LYS A 1 1.569 5.044 0.679 1.00 13.23 H new ATOM 0 HZ1 LYS A 1 3.865 4.436 1.081 1.00 63.34 H new ATOM 0 HZ2 LYS A 1 2.900 3.959 2.394 1.00 63.34 H new ATOM 0 HZ3 LYS A 1 3.439 2.804 1.273 1.00 63.34 H new ATOM 23 N PHE A 2 0.995 -2.338 -1.582 1.00 43.11 N ATOM 24 CA PHE A 2 1.682 -3.305 -2.430 1.00 72.25 C ATOM 25 C PHE A 2 0.680 -4.161 -3.201 1.00 0.44 C ATOM 26 O PHE A 2 0.898 -5.353 -3.412 1.00 0.24 O ATOM 27 CB PHE A 2 2.591 -4.200 -1.587 1.00 25.44 C ATOM 28 CG PHE A 2 3.601 -3.437 -0.778 1.00 43.14 C ATOM 29 CD1 PHE A 2 4.772 -2.980 -1.361 1.00 43.13 C ATOM 30 CD2 PHE A 2 3.379 -3.176 0.564 1.00 4.21 C ATOM 31 CE1 PHE A 2 5.703 -2.278 -0.619 1.00 44.15 C ATOM 32 CE2 PHE A 2 4.307 -2.474 1.311 1.00 52.21 C ATOM 33 CZ PHE A 2 5.470 -2.023 0.718 1.00 71.41 C ATOM 0 H PHE A 2 0.437 -2.753 -0.836 1.00 43.11 H new ATOM 0 HA PHE A 2 2.290 -2.754 -3.147 1.00 72.25 H new ATOM 0 HB2 PHE A 2 1.976 -4.798 -0.915 1.00 25.44 H new ATOM 0 HB3 PHE A 2 3.114 -4.895 -2.244 1.00 25.44 H new ATOM 0 HD1 PHE A 2 4.959 -3.175 -2.407 1.00 43.13 H new ATOM 0 HD2 PHE A 2 2.471 -3.525 1.032 1.00 4.21 H new ATOM 0 HE1 PHE A 2 6.613 -1.929 -1.085 1.00 44.15 H new ATOM 0 HE2 PHE A 2 4.123 -2.279 2.357 1.00 52.21 H new ATOM 0 HZ PHE A 2 6.195 -1.472 1.299 1.00 71.41 H new ATOM 43 N GLY A 3 -0.420 -3.542 -3.618 1.00 14.41 N ATOM 44 CA GLY A 3 -1.440 -4.261 -4.359 1.00 51.52 C ATOM 45 C GLY A 3 -1.473 -3.873 -5.824 1.00 70.43 C ATOM 46 O GLY A 3 -2.507 -3.990 -6.482 1.00 71.23 O ATOM 0 H GLY A 3 -0.623 -2.556 -3.456 1.00 14.41 H new ATOM 0 HA2 GLY A 3 -1.259 -5.333 -4.274 1.00 51.52 H new ATOM 0 HA3 GLY A 3 -2.415 -4.066 -3.912 1.00 51.52 H new ATOM 50 N LYS A 4 -0.339 -3.409 -6.338 1.00 22.24 N ATOM 51 CA LYS A 4 -0.240 -3.003 -7.734 1.00 55.54 C ATOM 52 C LYS A 4 -0.157 -4.219 -8.651 1.00 31.12 C ATOM 53 O LYS A 4 -0.546 -4.157 -9.816 1.00 62.43 O ATOM 54 CB LYS A 4 0.985 -2.110 -7.942 1.00 11.51 C ATOM 55 CG LYS A 4 1.377 -1.944 -9.400 1.00 22.41 C ATOM 56 CD LYS A 4 2.515 -2.877 -9.780 1.00 71.03 C ATOM 57 CE LYS A 4 2.290 -3.501 -11.149 1.00 62.01 C ATOM 58 NZ LYS A 4 2.417 -2.499 -12.243 1.00 44.22 N ATOM 0 H LYS A 4 0.526 -3.305 -5.807 1.00 22.24 H new ATOM 0 HA LYS A 4 -1.139 -2.441 -7.986 1.00 55.54 H new ATOM 0 HB2 LYS A 4 0.785 -1.128 -7.514 1.00 11.51 H new ATOM 0 HB3 LYS A 4 1.828 -2.531 -7.394 1.00 11.51 H new ATOM 0 HG2 LYS A 4 0.514 -2.144 -10.035 1.00 22.41 H new ATOM 0 HG3 LYS A 4 1.675 -0.912 -9.583 1.00 22.41 H new ATOM 0 HD2 LYS A 4 3.455 -2.325 -9.781 1.00 71.03 H new ATOM 0 HD3 LYS A 4 2.608 -3.664 -9.031 1.00 71.03 H new ATOM 0 HE2 LYS A 4 3.011 -4.303 -11.306 1.00 62.01 H new ATOM 0 HE3 LYS A 4 1.299 -3.953 -11.184 1.00 62.01 H new ATOM 0 HZ1 LYS A 4 2.257 -2.964 -13.160 1.00 44.22 H new ATOM 0 HZ2 LYS A 4 1.712 -1.747 -12.108 1.00 44.22 H new ATOM 0 HZ3 LYS A 4 3.371 -2.086 -12.226 1.00 44.22 H new ATOM 72 N ASN A 5 0.351 -5.324 -8.115 1.00 21.10 N ATOM 73 CA ASN A 5 0.484 -6.556 -8.885 1.00 42.50 C ATOM 74 C ASN A 5 -0.554 -7.585 -8.448 1.00 64.12 C ATOM 75 O ASN A 5 -0.324 -8.791 -8.538 1.00 22.45 O ATOM 76 CB ASN A 5 1.892 -7.133 -8.723 1.00 73.21 C ATOM 77 CG ASN A 5 2.162 -7.609 -7.309 1.00 21.21 C ATOM 78 OD1 ASN A 5 2.116 -6.827 -6.359 1.00 72.13 O ATOM 79 ND2 ASN A 5 2.447 -8.898 -7.163 1.00 33.11 N ATOM 0 H ASN A 5 0.677 -5.392 -7.151 1.00 21.10 H new ATOM 0 HA ASN A 5 0.314 -6.320 -9.935 1.00 42.50 H new ATOM 0 HB2 ASN A 5 2.023 -7.965 -9.415 1.00 73.21 H new ATOM 0 HB3 ASN A 5 2.626 -6.374 -8.995 1.00 73.21 H new ATOM 0 HD21 ASN A 5 2.639 -9.276 -6.235 1.00 33.11 H new ATOM 0 HD22 ASN A 5 2.474 -9.510 -7.979 1.00 33.11 H new ATOM 86 N LYS A 6 -1.697 -7.101 -7.976 1.00 11.30 N ATOM 87 CA LYS A 6 -2.772 -7.977 -7.527 1.00 33.04 C ATOM 88 C LYS A 6 -3.986 -7.864 -8.444 1.00 1.42 C ATOM 89 O LYS A 6 -4.402 -8.843 -9.062 1.00 35.32 O ATOM 90 CB LYS A 6 -3.172 -7.633 -6.090 1.00 23.11 C ATOM 91 CG LYS A 6 -2.013 -7.681 -5.109 1.00 13.14 C ATOM 92 CD LYS A 6 -1.486 -9.096 -4.937 1.00 41.41 C ATOM 93 CE LYS A 6 -0.729 -9.253 -3.627 1.00 62.23 C ATOM 94 NZ LYS A 6 0.203 -10.415 -3.661 1.00 53.44 N ATOM 0 H LYS A 6 -1.903 -6.105 -7.894 1.00 11.30 H new ATOM 0 HA LYS A 6 -2.407 -9.004 -7.561 1.00 33.04 H new ATOM 0 HB2 LYS A 6 -3.611 -6.635 -6.073 1.00 23.11 H new ATOM 0 HB3 LYS A 6 -3.945 -8.327 -5.761 1.00 23.11 H new ATOM 0 HG2 LYS A 6 -1.210 -7.033 -5.461 1.00 13.14 H new ATOM 0 HG3 LYS A 6 -2.336 -7.292 -4.143 1.00 13.14 H new ATOM 0 HD2 LYS A 6 -2.317 -9.801 -4.965 1.00 41.41 H new ATOM 0 HD3 LYS A 6 -0.829 -9.345 -5.770 1.00 41.41 H new ATOM 0 HE2 LYS A 6 -0.167 -8.342 -3.421 1.00 62.23 H new ATOM 0 HE3 LYS A 6 -1.439 -9.381 -2.810 1.00 62.23 H new ATOM 0 HZ1 LYS A 6 0.700 -10.488 -2.750 1.00 53.44 H new ATOM 0 HZ2 LYS A 6 -0.336 -11.288 -3.832 1.00 53.44 H new ATOM 0 HZ3 LYS A 6 0.897 -10.281 -4.424 1.00 53.44 H new ATOM 108 N SER A 7 -4.548 -6.662 -8.528 1.00 41.03 N ATOM 109 CA SER A 7 -5.715 -6.421 -9.369 1.00 32.55 C ATOM 110 C SER A 7 -5.354 -6.539 -10.846 1.00 74.32 C ATOM 111 O SER A 7 -6.190 -6.904 -11.673 1.00 71.33 O ATOM 112 CB SER A 7 -6.299 -5.036 -9.083 1.00 65.22 C ATOM 113 OG SER A 7 -5.318 -4.026 -9.247 1.00 31.30 O ATOM 0 H SER A 7 -4.214 -5.840 -8.024 1.00 41.03 H new ATOM 0 HA SER A 7 -6.464 -7.178 -9.135 1.00 32.55 H new ATOM 0 HB2 SER A 7 -7.137 -4.846 -9.753 1.00 65.22 H new ATOM 0 HB3 SER A 7 -6.691 -5.006 -8.066 1.00 65.22 H new ATOM 0 HG SER A 7 -5.716 -3.150 -9.060 1.00 31.30 H new ATOM 119 N ARG A 8 -4.104 -6.227 -11.170 1.00 62.42 N ATOM 120 CA ARG A 8 -3.631 -6.297 -12.548 1.00 15.33 C ATOM 121 C ARG A 8 -2.670 -7.466 -12.734 1.00 64.45 C ATOM 122 O ARG A 8 -2.041 -7.604 -13.784 1.00 22.01 O ATOM 123 CB ARG A 8 -2.942 -4.988 -12.939 1.00 73.34 C ATOM 124 CG ARG A 8 -3.862 -3.779 -12.897 1.00 11.01 C ATOM 125 CD ARG A 8 -3.367 -2.737 -11.907 1.00 2.25 C ATOM 126 NE ARG A 8 -4.300 -1.622 -11.773 1.00 12.43 N ATOM 127 CZ ARG A 8 -4.237 -0.724 -10.796 1.00 13.32 C ATOM 128 NH1 ARG A 8 -3.290 -0.809 -9.872 1.00 62.23 N ATOM 129 NH2 ARG A 8 -5.123 0.263 -10.742 1.00 31.23 N ATOM 0 H ARG A 8 -3.400 -5.923 -10.497 1.00 62.42 H new ATOM 0 HA ARG A 8 -4.494 -6.453 -13.195 1.00 15.33 H new ATOM 0 HB2 ARG A 8 -2.100 -4.816 -12.269 1.00 73.34 H new ATOM 0 HB3 ARG A 8 -2.534 -5.088 -13.945 1.00 73.34 H new ATOM 0 HG2 ARG A 8 -3.928 -3.336 -13.891 1.00 11.01 H new ATOM 0 HG3 ARG A 8 -4.868 -4.095 -12.621 1.00 11.01 H new ATOM 0 HD2 ARG A 8 -3.218 -3.204 -10.933 1.00 2.25 H new ATOM 0 HD3 ARG A 8 -2.397 -2.361 -12.232 1.00 2.25 H new ATOM 0 HE ARG A 8 -5.041 -1.527 -12.468 1.00 12.43 H new ATOM 0 HH11 ARG A 8 -2.607 -1.566 -9.910 1.00 62.23 H new ATOM 0 HH12 ARG A 8 -3.245 -0.118 -9.123 1.00 62.23 H new ATOM 0 HH21 ARG A 8 -5.853 0.332 -11.451 1.00 31.23 H new ATOM 0 HH22 ARG A 8 -5.074 0.952 -9.991 1.00 31.23 H new TER 143 ARG A 8