USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 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+ 154:sc= -0.232 (180deg=-1.2) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.472 -1.279 -0.438 1.00 31.11 N ATOM 2 CA LYS A 1 2.222 -1.105 -1.169 1.00 22.33 C ATOM 3 C LYS A 1 2.121 -2.102 -2.319 1.00 24.01 C ATOM 4 O LYS A 1 1.447 -1.847 -3.317 1.00 31.41 O ATOM 5 CB LYS A 1 2.117 0.323 -1.707 1.00 53.31 C ATOM 6 CG LYS A 1 3.294 0.735 -2.573 1.00 45.43 C ATOM 7 CD LYS A 1 2.908 0.810 -4.041 1.00 0.41 C ATOM 8 CE LYS A 1 2.867 2.249 -4.534 1.00 24.33 C ATOM 9 NZ LYS A 1 1.781 3.029 -3.879 1.00 22.03 N ATOM 0 H1 LYS A 1 3.736 -0.382 0.017 1.00 31.11 H new ATOM 0 H2 LYS A 1 3.350 -2.013 0.289 1.00 31.11 H new ATOM 0 H3 LYS A 1 4.223 -1.566 -1.098 1.00 31.11 H new ATOM 0 HA LYS A 1 1.398 -1.288 -0.479 1.00 22.33 H new ATOM 0 HB2 LYS A 1 1.199 0.417 -2.288 1.00 53.31 H new ATOM 0 HB3 LYS A 1 2.035 1.013 -0.868 1.00 53.31 H new ATOM 0 HG2 LYS A 1 3.667 1.705 -2.244 1.00 45.43 H new ATOM 0 HG3 LYS A 1 4.108 0.021 -2.446 1.00 45.43 H new ATOM 0 HD2 LYS A 1 3.622 0.241 -4.636 1.00 0.41 H new ATOM 0 HD3 LYS A 1 1.932 0.347 -4.186 1.00 0.41 H new ATOM 0 HE2 LYS A 1 3.827 2.727 -4.338 1.00 24.33 H new ATOM 0 HE3 LYS A 1 2.720 2.259 -5.614 1.00 24.33 H new ATOM 0 HZ1 LYS A 1 1.786 4.004 -4.242 1.00 22.03 H new ATOM 0 HZ2 LYS A 1 0.863 2.587 -4.087 1.00 22.03 H new ATOM 0 HZ3 LYS A 1 1.934 3.042 -2.850 1.00 22.03 H new ATOM 23 N PHE A 2 2.795 -3.238 -2.172 1.00 60.11 N ATOM 24 CA PHE A 2 2.781 -4.274 -3.199 1.00 14.42 C ATOM 25 C PHE A 2 1.471 -5.056 -3.164 1.00 22.35 C ATOM 26 O PHE A 2 0.991 -5.531 -4.192 1.00 11.40 O ATOM 27 CB PHE A 2 3.963 -5.226 -3.009 1.00 33.42 C ATOM 28 CG PHE A 2 5.194 -4.811 -3.762 1.00 23.14 C ATOM 29 CD1 PHE A 2 5.258 -4.944 -5.139 1.00 51.04 C ATOM 30 CD2 PHE A 2 6.288 -4.287 -3.092 1.00 22.43 C ATOM 31 CE1 PHE A 2 6.390 -4.563 -5.834 1.00 63.32 C ATOM 32 CE2 PHE A 2 7.423 -3.905 -3.781 1.00 43.43 C ATOM 33 CZ PHE A 2 7.474 -4.042 -5.155 1.00 12.24 C ATOM 0 H PHE A 2 3.358 -3.465 -1.352 1.00 60.11 H new ATOM 0 HA PHE A 2 2.868 -3.789 -4.171 1.00 14.42 H new ATOM 0 HB2 PHE A 2 4.201 -5.290 -1.947 1.00 33.42 H new ATOM 0 HB3 PHE A 2 3.670 -6.225 -3.331 1.00 33.42 H new ATOM 0 HD1 PHE A 2 4.413 -5.350 -5.676 1.00 51.04 H new ATOM 0 HD2 PHE A 2 6.253 -4.176 -2.018 1.00 22.43 H new ATOM 0 HE1 PHE A 2 6.427 -4.673 -6.908 1.00 63.32 H new ATOM 0 HE2 PHE A 2 8.269 -3.500 -3.246 1.00 43.43 H new ATOM 0 HZ PHE A 2 8.359 -3.742 -5.697 1.00 12.24 H new 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 H GLY A 3 1.278 -4.805 -1.104 1.00 50.45 H new 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 ATOM 108 N SER A 7 -3.305 -7.393 -8.022 1.00 25.04 N ATOM 109 CA SER A 7 -4.135 -7.692 -9.182 1.00 70.03 C ATOM 110 C SER A 7 -3.349 -7.504 -10.476 1.00 5.20 C ATOM 111 O SER A 7 -3.416 -8.334 -11.383 1.00 2.05 O ATOM 112 CB SER A 7 -5.376 -6.797 -9.192 1.00 31.51 C ATOM 113 OG SER A 7 -5.951 -6.709 -7.900 1.00 2.24 O ATOM 0 H SER A 7 -3.522 -6.507 -7.566 1.00 25.04 H new ATOM 0 HA SER A 7 -4.447 -8.734 -9.115 1.00 70.03 H new ATOM 0 HB2 SER A 7 -5.107 -5.801 -9.542 1.00 31.51 H new ATOM 0 HB3 SER A 7 -6.109 -7.194 -9.894 1.00 31.51 H new ATOM 0 HG SER A 7 -6.741 -6.130 -7.932 1.00 2.24 H new ATOM 119 N ARG A 8 -2.603 -6.406 -10.554 1.00 32.15 N ATOM 120 CA ARG A 8 -1.804 -6.107 -11.736 1.00 35.01 C ATOM 121 C ARG A 8 -0.320 -6.045 -11.388 1.00 11.33 C ATOM 122 O ARG A 8 0.275 -7.044 -10.985 1.00 65.24 O ATOM 123 CB ARG A 8 -2.250 -4.782 -12.356 1.00 42.54 C ATOM 124 CG ARG A 8 -1.404 -4.350 -13.544 1.00 33.34 C ATOM 125 CD ARG A 8 -0.441 -3.236 -13.166 1.00 40.10 C ATOM 126 NE ARG A 8 0.914 -3.499 -13.642 1.00 24.32 N ATOM 127 CZ ARG A 8 1.259 -3.486 -14.925 1.00 15.23 C ATOM 128 NH1 ARG A 8 0.351 -3.222 -15.855 1.00 64.41 N ATOM 129 NH2 ARG A 8 2.513 -3.735 -15.279 1.00 74.42 N ATOM 0 H ARG A 8 -2.536 -5.709 -9.812 1.00 32.15 H new ATOM 0 HA ARG A 8 -1.956 -6.908 -12.459 1.00 35.01 H new ATOM 0 HB2 ARG A 8 -3.289 -4.871 -12.674 1.00 42.54 H new ATOM 0 HB3 ARG A 8 -2.215 -4.004 -11.594 1.00 42.54 H new ATOM 0 HG2 ARG A 8 -0.843 -5.204 -13.923 1.00 33.34 H new ATOM 0 HG3 ARG A 8 -2.054 -4.012 -14.351 1.00 33.34 H new ATOM 0 HD2 ARG A 8 -0.795 -2.293 -13.583 1.00 40.10 H new ATOM 0 HD3 ARG A 8 -0.428 -3.120 -12.082 1.00 40.10 H new ATOM 0 HE ARG A 8 1.636 -3.704 -12.951 1.00 24.32 H new ATOM 0 HH11 ARG A 8 -0.614 -3.029 -15.586 1.00 64.41 H new ATOM 0 HH12 ARG A 8 0.617 -3.212 -16.840 1.00 64.41 H new ATOM 0 HH21 ARG A 8 3.214 -3.937 -14.566 1.00 74.42 H new ATOM 0 HH22 ARG A 8 2.776 -3.725 -16.264 1.00 74.42 H new TER 143 ARG A 8