USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 1 TRP N :NH3+ 152:sc= 0.00127 (180deg=0) USER MOD Set 1.2: A 5 SER OG : rot 68:sc= 0.423 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.121 (180deg=-0.708) USER MOD Single : A 8 GLN : amide:sc= -0.405 K(o=-0.41,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.399 -0.241 -0.029 1.00 40.33 N ATOM 2 CA TRP A 1 2.245 -0.126 -1.212 1.00 4.24 C ATOM 3 C TRP A 1 3.132 1.111 -1.128 1.00 4.51 C ATOM 4 O TRP A 1 2.678 2.189 -0.742 1.00 22.34 O ATOM 5 CB TRP A 1 1.386 -0.068 -2.476 1.00 11.25 C ATOM 6 CG TRP A 1 2.161 -0.322 -3.733 1.00 12.00 C ATOM 7 CD1 TRP A 1 3.392 -0.905 -3.833 1.00 73.04 C ATOM 8 CD2 TRP A 1 1.757 0.001 -5.068 1.00 64.33 C ATOM 9 NE1 TRP A 1 3.778 -0.964 -5.151 1.00 32.22 N ATOM 10 CE2 TRP A 1 2.792 -0.416 -5.928 1.00 43.03 C ATOM 11 CE3 TRP A 1 0.622 0.599 -5.621 1.00 60.23 C ATOM 12 CZ2 TRP A 1 2.724 -0.251 -7.309 1.00 72.31 C ATOM 13 CZ3 TRP A 1 0.556 0.762 -6.992 1.00 33.21 C ATOM 14 CH2 TRP A 1 1.601 0.337 -7.823 1.00 53.54 C ATOM 0 H1 TRP A 1 0.524 -0.746 -0.276 1.00 40.33 H new ATOM 0 H2 TRP A 1 1.906 -0.768 0.711 1.00 40.33 H new ATOM 0 H3 TRP A 1 1.163 0.709 0.323 1.00 40.33 H new ATOM 0 HA TRP A 1 2.885 -1.007 -1.257 1.00 4.24 H new ATOM 0 HB2 TRP A 1 0.585 -0.803 -2.397 1.00 11.25 H new ATOM 0 HB3 TRP A 1 0.913 0.912 -2.541 1.00 11.25 H new ATOM 0 HD1 TRP A 1 3.976 -1.266 -3.000 1.00 73.04 H new ATOM 0 HE1 TRP A 1 4.656 -1.353 -5.495 1.00 32.22 H new ATOM 0 HE3 TRP A 1 -0.189 0.928 -4.989 1.00 60.23 H new ATOM 0 HZ2 TRP A 1 3.529 -0.576 -7.951 1.00 72.31 H new ATOM 0 HZ3 TRP A 1 -0.316 1.225 -7.430 1.00 33.21 H new ATOM 0 HH2 TRP A 1 1.518 0.476 -8.891 1.00 53.54 H new ATOM 25 N LYS A 2 4.400 0.951 -1.492 1.00 41.13 N ATOM 26 CA LYS A 2 5.352 2.055 -1.460 1.00 55.51 C ATOM 27 C LYS A 2 4.809 3.264 -2.217 1.00 34.52 C ATOM 28 O LYS A 2 4.881 4.395 -1.735 1.00 31.33 O ATOM 29 CB LYS A 2 6.689 1.621 -2.064 1.00 0.12 C ATOM 30 CG LYS A 2 7.205 0.303 -1.513 1.00 45.21 C ATOM 31 CD LYS A 2 7.051 0.231 -0.003 1.00 72.33 C ATOM 32 CE LYS A 2 7.709 -1.017 0.565 1.00 4.23 C ATOM 33 NZ LYS A 2 7.137 -1.392 1.888 1.00 64.30 N ATOM 0 H LYS A 2 4.792 0.066 -1.813 1.00 41.13 H new ATOM 0 HA LYS A 2 5.506 2.339 -0.419 1.00 55.51 H new ATOM 0 HB2 LYS A 2 6.579 1.535 -3.145 1.00 0.12 H new ATOM 0 HB3 LYS A 2 7.431 2.398 -1.880 1.00 0.12 H new ATOM 0 HG2 LYS A 2 6.663 -0.522 -1.975 1.00 45.21 H new ATOM 0 HG3 LYS A 2 8.255 0.183 -1.779 1.00 45.21 H new ATOM 0 HD2 LYS A 2 7.495 1.117 0.452 1.00 72.33 H new ATOM 0 HD3 LYS A 2 5.992 0.236 0.257 1.00 72.33 H new ATOM 0 HE2 LYS A 2 7.582 -1.844 -0.133 1.00 4.23 H new ATOM 0 HE3 LYS A 2 8.781 -0.848 0.667 1.00 4.23 H new ATOM 0 HZ1 LYS A 2 7.612 -2.247 2.242 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 7.280 -0.613 2.562 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 6.119 -1.578 1.786 1.00 64.30 H new ATOM 47 N LEU A 3 4.264 3.017 -3.403 1.00 61.11 N ATOM 48 CA LEU A 3 3.707 4.085 -4.226 1.00 60.22 C ATOM 49 C LEU A 3 2.471 4.690 -3.569 1.00 10.51 C ATOM 50 O LEU A 3 2.037 5.786 -3.929 1.00 20.35 O ATOM 51 CB LEU A 3 3.351 3.552 -5.615 1.00 52.01 C ATOM 52 CG LEU A 3 4.503 3.464 -6.616 1.00 64.40 C ATOM 53 CD1 LEU A 3 5.812 3.173 -5.898 1.00 44.15 C ATOM 54 CD2 LEU A 3 4.219 2.397 -7.664 1.00 2.23 C ATOM 0 H LEU A 3 4.196 2.087 -3.816 1.00 61.11 H new ATOM 0 HA LEU A 3 4.462 4.865 -4.325 1.00 60.22 H new ATOM 0 HB2 LEU A 3 2.919 2.558 -5.501 1.00 52.01 H new ATOM 0 HB3 LEU A 3 2.576 4.190 -6.039 1.00 52.01 H new ATOM 0 HG LEU A 3 4.595 4.426 -7.121 1.00 64.40 H new ATOM 0 HD11 LEU A 3 6.621 3.114 -6.626 1.00 44.15 H new ATOM 0 HD12 LEU A 3 6.022 3.972 -5.186 1.00 44.15 H new ATOM 0 HD13 LEU A 3 5.732 2.225 -5.366 1.00 44.15 H new ATOM 0 HD21 LEU A 3 5.050 2.348 -8.368 1.00 2.23 H new ATOM 0 HD22 LEU A 3 4.100 1.430 -7.176 1.00 2.23 H new ATOM 0 HD23 LEU A 3 3.303 2.648 -8.200 1.00 2.23 H new ATOM 66 N LEU A 4 1.909 3.972 -2.603 1.00 4.33 N ATOM 67 CA LEU A 4 0.724 4.440 -1.892 1.00 71.35 C ATOM 68 C LEU A 4 1.092 4.974 -0.512 1.00 54.31 C ATOM 69 O LEU A 4 0.370 5.791 0.061 1.00 70.41 O ATOM 70 CB LEU A 4 -0.294 3.306 -1.758 1.00 54.13 C ATOM 71 CG LEU A 4 -1.766 3.712 -1.846 1.00 70.24 C ATOM 72 CD1 LEU A 4 -2.656 2.618 -1.278 1.00 73.32 C ATOM 73 CD2 LEU A 4 -2.001 5.026 -1.117 1.00 14.24 C ATOM 0 H LEU A 4 2.255 3.063 -2.294 1.00 4.33 H new ATOM 0 HA LEU A 4 0.281 5.252 -2.469 1.00 71.35 H new ATOM 0 HB2 LEU A 4 -0.093 2.571 -2.537 1.00 54.13 H new ATOM 0 HB3 LEU A 4 -0.131 2.810 -0.801 1.00 54.13 H new ATOM 0 HG LEU A 4 -2.023 3.852 -2.896 1.00 70.24 H new ATOM 0 HD11 LEU A 4 -3.700 2.924 -1.349 1.00 73.32 H new ATOM 0 HD12 LEU A 4 -2.509 1.698 -1.844 1.00 73.32 H new ATOM 0 HD13 LEU A 4 -2.399 2.446 -0.233 1.00 73.32 H new ATOM 0 HD21 LEU A 4 -3.054 5.299 -1.190 1.00 14.24 H new ATOM 0 HD22 LEU A 4 -1.727 4.914 -0.068 1.00 14.24 H new ATOM 0 HD23 LEU A 4 -1.391 5.808 -1.570 1.00 14.24 H new ATOM 85 N SER A 5 2.220 4.510 0.016 1.00 73.15 N ATOM 86 CA SER A 5 2.683 4.940 1.330 1.00 51.14 C ATOM 87 C SER A 5 3.681 6.088 1.205 1.00 33.51 C ATOM 88 O SER A 5 3.977 6.777 2.181 1.00 25.11 O ATOM 89 CB SER A 5 3.325 3.769 2.076 1.00 43.22 C ATOM 90 OG SER A 5 2.437 2.668 2.158 1.00 2.01 O ATOM 0 H SER A 5 2.830 3.836 -0.446 1.00 73.15 H new ATOM 0 HA SER A 5 1.820 5.292 1.895 1.00 51.14 H new ATOM 0 HB2 SER A 5 4.239 3.466 1.565 1.00 43.22 H new ATOM 0 HB3 SER A 5 3.610 4.086 3.079 1.00 43.22 H new ATOM 0 HG SER A 5 2.304 2.288 1.265 1.00 2.01 H new ATOM 96 N LYS A 6 4.196 6.287 -0.003 1.00 70.53 N ATOM 97 CA LYS A 6 5.160 7.350 -0.259 1.00 12.30 C ATOM 98 C LYS A 6 4.623 8.697 0.217 1.00 62.44 C ATOM 99 O LYS A 6 5.390 9.616 0.499 1.00 4.23 O ATOM 100 CB LYS A 6 5.490 7.419 -1.752 1.00 1.43 C ATOM 101 CG LYS A 6 6.980 7.445 -2.044 1.00 63.43 C ATOM 102 CD LYS A 6 7.447 6.142 -2.673 1.00 2.41 C ATOM 103 CE LYS A 6 7.158 6.109 -4.166 1.00 4.12 C ATOM 104 NZ LYS A 6 7.860 7.204 -4.891 1.00 52.40 N ATOM 0 H LYS A 6 3.961 5.725 -0.821 1.00 70.53 H new ATOM 0 HA LYS A 6 6.070 7.124 0.297 1.00 12.30 H new ATOM 0 HB2 LYS A 6 5.045 6.560 -2.254 1.00 1.43 H new ATOM 0 HB3 LYS A 6 5.029 8.311 -2.177 1.00 1.43 H new ATOM 0 HG2 LYS A 6 7.206 8.275 -2.713 1.00 63.43 H new ATOM 0 HG3 LYS A 6 7.530 7.622 -1.120 1.00 63.43 H new ATOM 0 HD2 LYS A 6 8.517 6.019 -2.506 1.00 2.41 H new ATOM 0 HD3 LYS A 6 6.950 5.303 -2.186 1.00 2.41 H new ATOM 0 HE2 LYS A 6 7.467 5.147 -4.574 1.00 4.12 H new ATOM 0 HE3 LYS A 6 6.084 6.195 -4.330 1.00 4.12 H new ATOM 0 HZ1 LYS A 6 8.016 6.922 -5.880 1.00 52.40 H new ATOM 0 HZ2 LYS A 6 7.279 8.066 -4.865 1.00 52.40 H new ATOM 0 HZ3 LYS A 6 8.776 7.390 -4.436 1.00 52.40 H new ATOM 118 N ALA A 7 3.301 8.804 0.304 1.00 44.22 N ATOM 119 CA ALA A 7 2.663 10.037 0.749 1.00 61.23 C ATOM 120 C ALA A 7 3.027 10.353 2.195 1.00 25.43 C ATOM 121 O ALA A 7 2.992 11.509 2.615 1.00 63.11 O ATOM 122 CB ALA A 7 1.153 9.935 0.593 1.00 40.12 C ATOM 0 H ALA A 7 2.652 8.052 0.072 1.00 44.22 H new ATOM 0 HA ALA A 7 3.028 10.852 0.124 1.00 61.23 H new ATOM 0 HB1 ALA A 7 0.689 10.862 0.929 1.00 40.12 H new ATOM 0 HB2 ALA A 7 0.906 9.765 -0.455 1.00 40.12 H new ATOM 0 HB3 ALA A 7 0.780 9.105 1.193 1.00 40.12 H new ATOM 128 N GLN A 8 3.376 9.317 2.952 1.00 1.34 N ATOM 129 CA GLN A 8 3.745 9.486 4.353 1.00 63.31 C ATOM 130 C GLN A 8 5.223 9.175 4.567 1.00 30.14 C ATOM 131 O GLN A 8 5.740 9.310 5.676 1.00 42.33 O ATOM 132 CB GLN A 8 2.888 8.582 5.240 1.00 32.05 C ATOM 133 CG GLN A 8 3.316 7.124 5.218 1.00 25.34 C ATOM 134 CD GLN A 8 2.163 6.181 4.938 1.00 22.40 C ATOM 135 OE1 GLN A 8 1.429 6.352 3.965 1.00 74.22 O ATOM 136 NE2 GLN A 8 1.998 5.177 5.792 1.00 71.24 N ATOM 0 H GLN A 8 3.411 8.353 2.619 1.00 1.34 H new ATOM 0 HA GLN A 8 3.567 10.526 4.627 1.00 63.31 H new ATOM 0 HB2 GLN A 8 2.930 8.949 6.266 1.00 32.05 H new ATOM 0 HB3 GLN A 8 1.849 8.652 4.919 1.00 32.05 H new ATOM 0 HG2 GLN A 8 4.085 6.987 4.458 1.00 25.34 H new ATOM 0 HG3 GLN A 8 3.766 6.867 6.177 1.00 25.34 H new ATOM 0 HE21 GLN A 8 2.630 5.073 6.585 1.00 71.24 H new ATOM 0 HE22 GLN A 8 1.239 4.510 5.654 1.00 71.24 H new ATOM 145 N GLU A 9 5.896 8.757 3.500 1.00 40.32 N ATOM 146 CA GLU A 9 7.314 8.426 3.573 1.00 42.20 C ATOM 147 C GLU A 9 8.139 9.650 3.962 1.00 62.24 C ATOM 148 O GLU A 9 9.155 9.536 4.647 1.00 23.24 O ATOM 149 CB GLU A 9 7.802 7.874 2.232 1.00 74.11 C ATOM 150 CG GLU A 9 7.727 6.359 2.134 1.00 4.43 C ATOM 151 CD GLU A 9 8.539 5.809 0.978 1.00 62.21 C ATOM 152 OE1 GLU A 9 9.746 6.122 0.899 1.00 73.03 O ATOM 153 OE2 GLU A 9 7.969 5.066 0.152 1.00 33.45 O ATOM 0 H GLU A 9 5.482 8.640 2.575 1.00 40.32 H new ATOM 0 HA GLU A 9 7.443 7.663 4.340 1.00 42.20 H new ATOM 0 HB2 GLU A 9 7.207 8.311 1.430 1.00 74.11 H new ATOM 0 HB3 GLU A 9 8.833 8.189 2.072 1.00 74.11 H new ATOM 0 HG2 GLU A 9 8.084 5.920 3.066 1.00 4.43 H new ATOM 0 HG3 GLU A 9 6.686 6.057 2.018 1.00 4.43 H new ATOM 160 N LYS A 10 7.695 10.821 3.518 1.00 71.32 N ATOM 161 CA LYS A 10 8.390 12.067 3.818 1.00 33.02 C ATOM 162 C LYS A 10 7.411 13.133 4.299 1.00 53.41 C ATOM 163 O LYS A 10 7.453 13.552 5.456 1.00 51.41 O ATOM 164 CB LYS A 10 9.139 12.568 2.582 1.00 63.24 C ATOM 165 CG LYS A 10 8.248 12.759 1.366 1.00 4.34 C ATOM 166 CD LYS A 10 7.789 14.202 1.233 1.00 22.34 C ATOM 167 CE LYS A 10 7.975 14.717 -0.186 1.00 12.04 C ATOM 168 NZ LYS A 10 9.405 14.997 -0.491 1.00 40.52 N ATOM 0 H LYS A 10 6.856 10.933 2.949 1.00 71.32 H new ATOM 0 HA LYS A 10 9.107 11.871 4.615 1.00 33.02 H new ATOM 0 HB2 LYS A 10 9.623 13.515 2.820 1.00 63.24 H new ATOM 0 HB3 LYS A 10 9.930 11.860 2.335 1.00 63.24 H new ATOM 0 HG2 LYS A 10 8.789 12.464 0.467 1.00 4.34 H new ATOM 0 HG3 LYS A 10 7.379 12.105 1.444 1.00 4.34 H new ATOM 0 HD2 LYS A 10 6.739 14.278 1.514 1.00 22.34 H new ATOM 0 HD3 LYS A 10 8.351 14.829 1.925 1.00 22.34 H new ATOM 0 HE2 LYS A 10 7.590 13.982 -0.893 1.00 12.04 H new ATOM 0 HE3 LYS A 10 7.390 15.626 -0.322 1.00 12.04 H new ATOM 0 HZ1 LYS A 10 9.490 15.346 -1.467 1.00 40.52 H new ATOM 0 HZ2 LYS A 10 9.766 15.717 0.167 1.00 40.52 H new ATOM 0 HZ3 LYS A 10 9.960 14.124 -0.386 1.00 40.52 H new TER 182 LYS A 10