USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=4 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+ -127:sc= -0.0028 (180deg=-0.0654) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.87) USER MOD Single : A 1 LYS N :NH3+ -171:sc= -1.61 (180deg=-1.88!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0179) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 2.628 -1.397 -1.549 1.00 51.23 C ATOM 4 O LYS A 1 3.657 -1.547 -2.208 1.00 24.04 O ATOM 5 CB LYS A 1 3.255 0.991 -1.149 1.00 43.32 C ATOM 6 CG LYS A 1 2.810 2.441 -1.065 1.00 45.23 C ATOM 7 CD LYS A 1 2.627 2.886 0.376 1.00 24.11 C ATOM 8 CE LYS A 1 2.078 4.302 0.457 1.00 32.20 C ATOM 9 NZ LYS A 1 0.957 4.407 1.432 1.00 23.13 N ATOM 0 H1 LYS A 1 0.850 0.916 0.111 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.620 -0.760 -0.028 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.971 -0.155 0.804 1.00 13.00 H new ATOM 0 HA LYS A 1 1.428 0.300 -2.050 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.857 0.753 -0.272 1.00 43.32 H new ATOM 0 HB3 LYS A 1 3.898 0.867 -2.020 1.00 43.32 H new ATOM 0 HG2 LYS A 1 3.548 3.078 -1.552 1.00 45.23 H new ATOM 0 HG3 LYS A 1 1.873 2.567 -1.607 1.00 45.23 H new ATOM 0 HD2 LYS A 1 1.948 2.202 0.886 1.00 24.11 H new ATOM 0 HD3 LYS A 1 3.583 2.835 0.898 1.00 24.11 H new ATOM 0 HE2 LYS A 1 2.876 4.985 0.747 1.00 32.20 H new ATOM 0 HE3 LYS A 1 1.733 4.615 -0.528 1.00 32.20 H new ATOM 0 HZ1 LYS A 1 0.610 5.387 1.458 1.00 23.13 H new ATOM 0 HZ2 LYS A 1 0.184 3.774 1.142 1.00 23.13 H new ATOM 0 HZ3 LYS A 1 1.293 4.133 2.378 1.00 23.13 H new ATOM 23 N PHE A 2 1.921 -2.415 -1.071 1.00 13.03 N ATOM 24 CA PHE A 2 2.323 -3.798 -1.296 1.00 23.30 C ATOM 25 C PHE A 2 1.278 -4.541 -2.123 1.00 63.04 C ATOM 26 O PHE A 2 1.605 -5.449 -2.887 1.00 4.41 O ATOM 27 CB PHE A 2 2.535 -4.514 0.040 1.00 44.03 C ATOM 28 CG PHE A 2 3.982 -4.662 0.418 1.00 54.44 C ATOM 29 CD1 PHE A 2 4.837 -3.572 0.375 1.00 30.40 C ATOM 30 CD2 PHE A 2 4.485 -5.889 0.816 1.00 64.21 C ATOM 31 CE1 PHE A 2 6.168 -3.706 0.722 1.00 43.25 C ATOM 32 CE2 PHE A 2 5.816 -6.029 1.164 1.00 12.41 C ATOM 33 CZ PHE A 2 6.658 -4.935 1.118 1.00 60.13 C ATOM 0 H PHE A 2 1.066 -2.308 -0.525 1.00 13.03 H new ATOM 0 HA PHE A 2 3.262 -3.791 -1.850 1.00 23.30 H new ATOM 0 HB2 PHE A 2 2.017 -3.963 0.825 1.00 44.03 H new ATOM 0 HB3 PHE A 2 2.078 -5.502 -0.010 1.00 44.03 H new ATOM 0 HD1 PHE A 2 4.459 -2.608 0.067 1.00 30.40 H new ATOM 0 HD2 PHE A 2 3.830 -6.747 0.855 1.00 64.21 H new ATOM 0 HE1 PHE A 2 6.825 -2.850 0.684 1.00 43.25 H new ATOM 0 HE2 PHE A 2 6.196 -6.992 1.471 1.00 12.41 H new ATOM 0 HZ PHE A 2 7.698 -5.040 1.391 1.00 60.13 H new ATOM 43 N GLY A 3 0.018 -4.148 -1.965 1.00 32.31 N ATOM 44 CA GLY A 3 -1.057 -4.787 -2.702 1.00 45.13 C ATOM 45 C GLY A 3 -1.525 -3.956 -3.880 1.00 51.22 C ATOM 46 O GLY A 3 -2.641 -4.132 -4.370 1.00 20.22 O ATOM 0 H GLY A 3 -0.278 -3.398 -1.340 1.00 32.31 H new ATOM 0 HA2 GLY A 3 -0.720 -5.760 -3.059 1.00 45.13 H new ATOM 0 HA3 GLY A 3 -1.897 -4.966 -2.031 1.00 45.13 H new ATOM 50 N LYS A 4 -0.672 -3.045 -4.336 1.00 61.25 N ATOM 51 CA LYS A 4 -1.004 -2.182 -5.464 1.00 65.41 C ATOM 52 C LYS A 4 -0.897 -2.944 -6.781 1.00 55.15 C ATOM 53 O LYS A 4 -1.563 -2.606 -7.759 1.00 61.25 O ATOM 54 CB LYS A 4 -0.077 -0.965 -5.491 1.00 11.43 C ATOM 55 CG LYS A 4 -0.095 -0.215 -6.812 1.00 32.32 C ATOM 56 CD LYS A 4 1.083 -0.604 -7.690 1.00 14.15 C ATOM 57 CE LYS A 4 0.653 -0.828 -9.131 1.00 43.24 C ATOM 58 NZ LYS A 4 1.469 -1.882 -9.796 1.00 2.42 N ATOM 0 H LYS A 4 0.255 -2.885 -3.942 1.00 61.25 H new ATOM 0 HA LYS A 4 -2.033 -1.845 -5.341 1.00 65.41 H new ATOM 0 HB2 LYS A 4 -0.364 -0.282 -4.691 1.00 11.43 H new ATOM 0 HB3 LYS A 4 0.942 -1.290 -5.282 1.00 11.43 H new ATOM 0 HG2 LYS A 4 -1.027 -0.424 -7.338 1.00 32.32 H new ATOM 0 HG3 LYS A 4 -0.070 0.858 -6.623 1.00 32.32 H new ATOM 0 HD2 LYS A 4 1.840 0.179 -7.653 1.00 14.15 H new ATOM 0 HD3 LYS A 4 1.544 -1.512 -7.301 1.00 14.15 H new ATOM 0 HE2 LYS A 4 -0.399 -1.113 -9.156 1.00 43.24 H new ATOM 0 HE3 LYS A 4 0.743 0.106 -9.686 1.00 43.24 H new ATOM 0 HZ1 LYS A 4 1.860 -1.509 -10.685 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 2.247 -2.166 -9.168 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 0.870 -2.707 -10.001 1.00 2.42 H new ATOM 72 N ASN A 5 -0.057 -3.974 -6.799 1.00 14.35 N ATOM 73 CA ASN A 5 0.135 -4.784 -7.996 1.00 55.30 C ATOM 74 C ASN A 5 -0.706 -6.056 -7.933 1.00 2.50 C ATOM 75 O ASN A 5 -0.363 -7.070 -8.540 1.00 73.32 O ATOM 76 CB ASN A 5 1.612 -5.143 -8.162 1.00 64.33 C ATOM 77 CG ASN A 5 1.920 -5.703 -9.538 1.00 30.23 C ATOM 78 OD1 ASN A 5 1.571 -5.105 -10.556 1.00 25.23 O ATOM 79 ND2 ASN A 5 2.576 -6.857 -9.573 1.00 61.23 N ATOM 0 H ASN A 5 0.502 -4.267 -5.998 1.00 14.35 H new ATOM 0 HA ASN A 5 -0.188 -4.199 -8.857 1.00 55.30 H new ATOM 0 HB2 ASN A 5 2.220 -4.255 -7.989 1.00 64.33 H new ATOM 0 HB3 ASN A 5 1.893 -5.874 -7.404 1.00 64.33 H new ATOM 0 HD21 ASN A 5 2.811 -7.283 -10.469 1.00 61.23 H new ATOM 0 HD22 ASN A 5 2.845 -7.317 -8.703 1.00 61.23 H new ATOM 86 N LYS A 6 -1.809 -5.993 -7.194 1.00 64.34 N ATOM 87 CA LYS A 6 -2.700 -7.138 -7.052 1.00 74.13 C ATOM 88 C LYS A 6 -4.057 -6.853 -7.689 1.00 31.14 C ATOM 89 O LYS A 6 -5.079 -7.391 -7.262 1.00 63.52 O ATOM 90 CB LYS A 6 -2.882 -7.489 -5.574 1.00 12.42 C ATOM 91 CG LYS A 6 -1.573 -7.707 -4.835 1.00 72.01 C ATOM 92 CD LYS A 6 -0.857 -8.954 -5.326 1.00 33.22 C ATOM 93 CE LYS A 6 -0.054 -9.610 -4.213 1.00 72.21 C ATOM 94 NZ LYS A 6 -0.927 -10.353 -3.263 1.00 34.41 N ATOM 0 H LYS A 6 -2.107 -5.161 -6.684 1.00 64.34 H new ATOM 0 HA LYS A 6 -2.247 -7.985 -7.567 1.00 74.13 H new ATOM 0 HB2 LYS A 6 -3.437 -6.688 -5.085 1.00 12.42 H new ATOM 0 HB3 LYS A 6 -3.489 -8.391 -5.495 1.00 12.42 H new ATOM 0 HG2 LYS A 6 -0.928 -6.839 -4.971 1.00 72.01 H new ATOM 0 HG3 LYS A 6 -1.768 -7.795 -3.766 1.00 72.01 H new ATOM 0 HD2 LYS A 6 -1.586 -9.664 -5.717 1.00 33.22 H new ATOM 0 HD3 LYS A 6 -0.193 -8.693 -6.150 1.00 33.22 H new ATOM 0 HE2 LYS A 6 0.676 -10.294 -4.646 1.00 72.21 H new ATOM 0 HE3 LYS A 6 0.506 -8.848 -3.671 1.00 72.21 H new ATOM 0 HZ1 LYS A 6 -0.487 -10.361 -2.321 1.00 34.41 H new ATOM 0 HZ2 LYS A 6 -1.855 -9.887 -3.208 1.00 34.41 H new ATOM 0 HZ3 LYS A 6 -1.049 -11.331 -3.596 1.00 34.41 H new ATOM 108 N SER A 7 -4.059 -6.005 -8.712 1.00 14.42 N ATOM 109 CA SER A 7 -5.291 -5.647 -9.405 1.00 52.33 C ATOM 110 C SER A 7 -5.494 -6.522 -10.638 1.00 53.04 C ATOM 111 O SER A 7 -6.420 -7.331 -10.693 1.00 35.21 O ATOM 112 CB SER A 7 -5.263 -4.172 -9.812 1.00 25.12 C ATOM 113 OG SER A 7 -6.302 -3.448 -9.177 1.00 1.23 O ATOM 0 H SER A 7 -3.222 -5.553 -9.079 1.00 14.42 H new ATOM 0 HA SER A 7 -6.124 -5.812 -8.722 1.00 52.33 H new ATOM 0 HB2 SER A 7 -4.299 -3.737 -9.549 1.00 25.12 H new ATOM 0 HB3 SER A 7 -5.366 -4.088 -10.894 1.00 25.12 H new ATOM 0 HG SER A 7 -6.261 -2.508 -9.452 1.00 1.23 H new ATOM 119 N ARG A 8 -4.622 -6.353 -11.626 1.00 65.23 N ATOM 120 CA ARG A 8 -4.705 -7.126 -12.860 1.00 22.03 C ATOM 121 C ARG A 8 -4.637 -8.622 -12.569 1.00 64.52 C ATOM 122 O ARG A 8 -3.575 -9.153 -12.241 1.00 73.11 O ATOM 123 CB ARG A 8 -3.576 -6.729 -13.813 1.00 11.32 C ATOM 124 CG ARG A 8 -3.682 -5.300 -14.320 1.00 2.32 C ATOM 125 CD ARG A 8 -4.709 -5.179 -15.435 1.00 5.30 C ATOM 126 NE ARG A 8 -5.359 -3.871 -15.441 1.00 4.00 N ATOM 127 CZ ARG A 8 -4.778 -2.764 -15.890 1.00 0.33 C ATOM 128 NH1 ARG A 8 -3.542 -2.806 -16.367 1.00 24.04 N ATOM 129 NH2 ARG A 8 -5.435 -1.611 -15.862 1.00 44.13 N ATOM 0 H ARG A 8 -3.849 -5.688 -11.596 1.00 65.23 H new ATOM 0 HA ARG A 8 -5.663 -6.908 -13.332 1.00 22.03 H new ATOM 0 HB2 ARG A 8 -2.621 -6.855 -13.304 1.00 11.32 H new ATOM 0 HB3 ARG A 8 -3.575 -7.409 -14.665 1.00 11.32 H new ATOM 0 HG2 ARG A 8 -3.957 -4.640 -13.497 1.00 2.32 H new ATOM 0 HG3 ARG A 8 -2.709 -4.968 -14.683 1.00 2.32 H new ATOM 0 HD2 ARG A 8 -4.222 -5.346 -16.396 1.00 5.30 H new ATOM 0 HD3 ARG A 8 -5.463 -5.958 -15.320 1.00 5.30 H new ATOM 0 HE ARG A 8 -6.311 -3.804 -15.081 1.00 4.00 H new ATOM 0 HH11 ARG A 8 -3.034 -3.690 -16.390 1.00 24.04 H new ATOM 0 HH12 ARG A 8 -3.099 -1.954 -16.711 1.00 24.04 H new ATOM 0 HH21 ARG A 8 -6.386 -1.575 -15.496 1.00 44.13 H new ATOM 0 HH22 ARG A 8 -4.989 -0.761 -16.207 1.00 44.13 H new TER 143 ARG A 8