USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ -131:sc= -0.0866 (180deg=-0.995) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.014 3.104 -5.426 1.00 60.21 N ATOM 37 CA LYS A 3 0.797 3.112 -6.229 1.00 13.24 C ATOM 38 C LYS A 3 -0.442 3.117 -5.338 1.00 41.03 C ATOM 39 O LYS A 3 -1.481 3.665 -5.707 1.00 3.41 O ATOM 40 CB LYS A 3 0.765 1.896 -7.158 1.00 3.44 C ATOM 41 CG LYS A 3 0.805 0.568 -6.422 1.00 60.04 C ATOM 42 CD LYS A 3 0.557 -0.598 -7.364 1.00 70.33 C ATOM 43 CE LYS A 3 -0.917 -0.727 -7.716 1.00 33.24 C ATOM 44 NZ LYS A 3 -1.233 -0.091 -9.025 1.00 32.25 N ATOM 0 HA LYS A 3 0.795 4.021 -6.831 1.00 13.24 H new ATOM 0 HB2 LYS A 3 -0.138 1.938 -7.766 1.00 3.44 H new ATOM 0 HB3 LYS A 3 1.612 1.949 -7.841 1.00 3.44 H new ATOM 0 HG2 LYS A 3 1.775 0.447 -5.939 1.00 60.04 H new ATOM 0 HG3 LYS A 3 0.054 0.566 -5.632 1.00 60.04 H new ATOM 0 HD2 LYS A 3 1.139 -0.461 -8.275 1.00 70.33 H new ATOM 0 HD3 LYS A 3 0.904 -1.522 -6.900 1.00 70.33 H new ATOM 0 HE2 LYS A 3 -1.191 -1.781 -7.749 1.00 33.24 H new ATOM 0 HE3 LYS A 3 -1.519 -0.265 -6.933 1.00 33.24 H new ATOM 0 HZ1 LYS A 3 -2.062 0.528 -8.919 1.00 32.25 H new ATOM 0 HZ2 LYS A 3 -0.418 0.472 -9.343 1.00 32.25 H new ATOM 0 HZ3 LYS A 3 -1.440 -0.829 -9.728 1.00 32.25 H new ATOM 58 N ASP A 4 -0.324 2.504 -4.165 1.00 51.55 N ATOM 59 CA ASP A 4 -1.434 2.441 -3.221 1.00 63.44 C ATOM 60 C ASP A 4 -1.692 3.806 -2.593 1.00 4.43 C ATOM 61 O ASP A 4 -2.831 4.151 -2.276 1.00 70.02 O ATOM 62 CB ASP A 4 -1.144 1.409 -2.130 1.00 3.43 C ATOM 63 CG ASP A 4 -1.699 0.039 -2.465 1.00 42.24 C ATOM 64 OD1 ASP A 4 -2.893 -0.046 -2.818 1.00 75.40 O ATOM 65 OD2 ASP A 4 -0.939 -0.948 -2.375 1.00 3.23 O ATOM 0 H ASP A 4 0.528 2.044 -3.845 1.00 51.55 H new ATOM 0 HA ASP A 4 -2.328 2.139 -3.768 1.00 63.44 H new ATOM 0 HB2 ASP A 4 -0.067 1.335 -1.982 1.00 3.43 H new ATOM 0 HB3 ASP A 4 -1.573 1.751 -1.188 1.00 3.43 H new ATOM 70 N LEU A 5 -0.627 4.580 -2.413 1.00 64.14 N ATOM 71 CA LEU A 5 -0.737 5.909 -1.821 1.00 61.42 C ATOM 72 C LEU A 5 -1.324 6.902 -2.819 1.00 3.33 C ATOM 73 O LEU A 5 -1.957 7.884 -2.432 1.00 14.32 O ATOM 74 CB LEU A 5 0.635 6.393 -1.348 1.00 54.11 C ATOM 75 CG LEU A 5 0.700 6.932 0.081 1.00 14.24 C ATOM 76 CD1 LEU A 5 2.135 6.938 0.585 1.00 54.42 C ATOM 77 CD2 LEU A 5 0.102 8.330 0.152 1.00 73.21 C ATOM 0 H LEU A 5 0.323 4.310 -2.669 1.00 64.14 H new ATOM 0 HA LEU A 5 -1.407 5.844 -0.964 1.00 61.42 H new ATOM 0 HB2 LEU A 5 1.340 5.566 -1.436 1.00 54.11 H new ATOM 0 HB3 LEU A 5 0.976 7.175 -2.026 1.00 54.11 H new ATOM 0 HG LEU A 5 0.114 6.275 0.723 1.00 14.24 H new ATOM 0 HD11 LEU A 5 2.161 7.325 1.604 1.00 54.42 H new ATOM 0 HD12 LEU A 5 2.529 5.922 0.572 1.00 54.42 H new ATOM 0 HD13 LEU A 5 2.744 7.572 -0.060 1.00 54.42 H new ATOM 0 HD21 LEU A 5 0.157 8.698 1.177 1.00 73.21 H new ATOM 0 HD22 LEU A 5 0.660 8.998 -0.504 1.00 73.21 H new ATOM 0 HD23 LEU A 5 -0.940 8.297 -0.166 1.00 73.21 H new ATOM 89 N ARG A 6 -1.110 6.639 -4.104 1.00 1.03 N ATOM 90 CA ARG A 6 -1.618 7.510 -5.157 1.00 34.42 C ATOM 91 C ARG A 6 -3.131 7.675 -5.042 1.00 40.22 C ATOM 92 O ARG A 6 -3.679 8.723 -5.385 1.00 52.22 O ATOM 93 CB ARG A 6 -1.259 6.945 -6.532 1.00 52.04 C ATOM 94 CG ARG A 6 -1.275 7.985 -7.641 1.00 0.03 C ATOM 95 CD ARG A 6 -0.162 7.743 -8.648 1.00 60.52 C ATOM 96 NE ARG A 6 1.127 8.232 -8.168 1.00 3.51 N ATOM 97 CZ ARG A 6 2.275 8.029 -8.806 1.00 14.22 C ATOM 98 NH1 ARG A 6 2.293 7.349 -9.944 1.00 53.50 N ATOM 99 NH2 ARG A 6 3.407 8.507 -8.305 1.00 70.24 N ATOM 0 H ARG A 6 -0.588 5.830 -4.441 1.00 1.03 H new ATOM 0 HA ARG A 6 -1.153 8.489 -5.041 1.00 34.42 H new ATOM 0 HB2 ARG A 6 -0.268 6.494 -6.483 1.00 52.04 H new ATOM 0 HB3 ARG A 6 -1.960 6.148 -6.782 1.00 52.04 H new ATOM 0 HG2 ARG A 6 -2.239 7.961 -8.150 1.00 0.03 H new ATOM 0 HG3 ARG A 6 -1.167 8.980 -7.210 1.00 0.03 H new ATOM 0 HD2 ARG A 6 -0.089 6.676 -8.858 1.00 60.52 H new ATOM 0 HD3 ARG A 6 -0.410 8.237 -9.588 1.00 60.52 H new ATOM 0 HE ARG A 6 1.148 8.759 -7.295 1.00 3.51 H new ATOM 0 HH11 ARG A 6 1.425 6.980 -10.332 1.00 53.50 H new ATOM 0 HH12 ARG A 6 3.175 7.194 -10.432 1.00 53.50 H new ATOM 0 HH21 ARG A 6 3.396 9.031 -7.430 1.00 70.24 H new ATOM 0 HH22 ARG A 6 4.288 8.351 -8.795 1.00 70.24 H new ATOM 113 N HIS A 7 -3.800 6.634 -4.558 1.00 72.42 N ATOM 114 CA HIS A 7 -5.250 6.664 -4.398 1.00 63.43 C ATOM 115 C HIS A 7 -5.645 7.500 -3.185 1.00 53.45 C ATOM 116 O HIS A 7 -6.788 7.941 -3.070 1.00 34.04 O ATOM 117 CB HIS A 7 -5.797 5.243 -4.253 1.00 54.43 C ATOM 118 CG HIS A 7 -5.897 4.504 -5.552 1.00 53.52 C ATOM 119 ND1 HIS A 7 -4.819 3.891 -6.154 1.00 30.42 N ATOM 120 CD2 HIS A 7 -6.957 4.281 -6.364 1.00 42.15 C ATOM 121 CE1 HIS A 7 -5.211 3.323 -7.281 1.00 5.23 C ATOM 122 NE2 HIS A 7 -6.504 3.545 -7.432 1.00 2.14 N ATOM 0 H HIS A 7 -3.362 5.759 -4.270 1.00 72.42 H new ATOM 0 HA HIS A 7 -5.680 7.122 -5.289 1.00 63.43 H new ATOM 0 HB2 HIS A 7 -5.154 4.683 -3.574 1.00 54.43 H new ATOM 0 HB3 HIS A 7 -6.784 5.288 -3.793 1.00 54.43 H new ATOM 0 HD2 HIS A 7 -7.970 4.619 -6.202 1.00 42.15 H new ATOM 0 HE1 HIS A 7 -4.581 2.771 -7.963 1.00 5.23 H new ATOM 0 HE2 HIS A 7 -7.074 3.223 -8.214 1.00 2.14 H new ATOM 130 N ALA A 8 -4.692 7.714 -2.284 1.00 55.51 N ATOM 131 CA ALA A 8 -4.941 8.499 -1.081 1.00 53.01 C ATOM 132 C ALA A 8 -4.992 9.990 -1.399 1.00 33.44 C ATOM 133 O ALA A 8 -5.586 10.773 -0.657 1.00 24.35 O ATOM 134 CB ALA A 8 -3.872 8.216 -0.036 1.00 52.31 C ATOM 0 H ALA A 8 -3.741 7.355 -2.364 1.00 55.51 H new ATOM 0 HA ALA A 8 -5.912 8.207 -0.680 1.00 53.01 H new ATOM 0 HB1 ALA A 8 -4.070 8.809 0.857 1.00 52.31 H new ATOM 0 HB2 ALA A 8 -3.886 7.157 0.221 1.00 52.31 H new ATOM 0 HB3 ALA A 8 -2.893 8.479 -0.436 1.00 52.31 H new ATOM 140 N PHE A 9 -4.366 10.376 -2.505 1.00 73.13 N ATOM 141 CA PHE A 9 -4.339 11.774 -2.920 1.00 70.31 C ATOM 142 C PHE A 9 -5.740 12.263 -3.275 1.00 70.03 C ATOM 143 O PHE A 9 -6.035 13.455 -3.182 1.00 70.43 O ATOM 144 CB PHE A 9 -3.405 11.954 -4.118 1.00 45.11 C ATOM 145 CG PHE A 9 -2.481 13.131 -3.986 1.00 1.10 C ATOM 146 CD1 PHE A 9 -1.659 13.263 -2.878 1.00 70.33 C ATOM 147 CD2 PHE A 9 -2.435 14.106 -4.969 1.00 41.23 C ATOM 148 CE1 PHE A 9 -0.808 14.344 -2.754 1.00 4.43 C ATOM 149 CE2 PHE A 9 -1.585 15.190 -4.850 1.00 72.24 C ATOM 150 CZ PHE A 9 -0.772 15.310 -3.741 1.00 25.33 C ATOM 0 H PHE A 9 -3.870 9.741 -3.130 1.00 73.13 H new ATOM 0 HA PHE A 9 -3.967 12.368 -2.085 1.00 70.31 H new ATOM 0 HB2 PHE A 9 -2.811 11.049 -4.245 1.00 45.11 H new ATOM 0 HB3 PHE A 9 -4.004 12.072 -5.021 1.00 45.11 H new ATOM 0 HD1 PHE A 9 -1.684 12.512 -2.102 1.00 70.33 H new ATOM 0 HD2 PHE A 9 -3.070 14.018 -5.838 1.00 41.23 H new ATOM 0 HE1 PHE A 9 -0.171 14.434 -1.886 1.00 4.43 H new ATOM 0 HE2 PHE A 9 -1.557 15.942 -5.624 1.00 72.24 H new ATOM 0 HZ PHE A 9 -0.109 16.157 -3.645 1.00 25.33 H new ATOM 160 N ARG A 10 -6.599 11.334 -3.683 1.00 42.42 N ATOM 161 CA ARG A 10 -7.968 11.670 -4.054 1.00 51.44 C ATOM 162 C ARG A 10 -8.801 12.002 -2.819 1.00 65.52 C ATOM 163 O ARG A 10 -9.765 12.758 -2.928 1.00 24.32 O ATOM 164 CB ARG A 10 -8.610 10.512 -4.820 1.00 14.11 C ATOM 165 CG ARG A 10 -8.109 10.374 -6.248 1.00 72.41 C ATOM 166 CD ARG A 10 -9.114 10.926 -7.247 1.00 42.21 C ATOM 167 NE ARG A 10 -8.470 11.724 -8.287 1.00 5.12 N ATOM 168 CZ ARG A 10 -9.138 12.452 -9.174 1.00 42.33 C ATOM 169 NH1 ARG A 10 -10.463 12.483 -9.148 1.00 50.41 N ATOM 170 NH2 ARG A 10 -8.480 13.152 -10.090 1.00 73.12 N ATOM 0 H ARG A 10 -6.371 10.343 -3.765 1.00 42.42 H new ATOM 0 HA ARG A 10 -7.938 12.550 -4.697 1.00 51.44 H new ATOM 0 HB2 ARG A 10 -8.417 9.582 -4.285 1.00 14.11 H new ATOM 0 HB3 ARG A 10 -9.691 10.653 -4.835 1.00 14.11 H new ATOM 0 HG2 ARG A 10 -7.161 10.901 -6.355 1.00 72.41 H new ATOM 0 HG3 ARG A 10 -7.916 9.324 -6.467 1.00 72.41 H new ATOM 0 HD2 ARG A 10 -9.658 10.101 -7.708 1.00 42.21 H new ATOM 0 HD3 ARG A 10 -9.848 11.538 -6.723 1.00 42.21 H new ATOM 0 HE ARG A 10 -7.451 11.722 -8.335 1.00 5.12 H new ATOM 0 HH11 ARG A 10 -10.972 11.947 -8.445 1.00 50.41 H new ATOM 0 HH12 ARG A 10 -10.974 13.043 -9.831 1.00 50.41 H new ATOM 0 HH21 ARG A 10 -7.460 13.131 -10.113 1.00 73.12 H new ATOM 0 HH22 ARG A 10 -8.994 13.711 -10.771 1.00 73.12 H new ATOM 198 N MET A 12 -7.916 13.725 -0.345 1.00 51.05 N ATOM 199 CA MET A 12 -7.678 15.138 -0.075 1.00 14.15 C ATOM 200 C MET A 12 -8.474 16.017 -1.034 1.00 54.01 C ATOM 201 O MET A 12 -8.800 17.162 -0.718 1.00 70.41 O ATOM 202 CB MET A 12 -6.187 15.458 -0.190 1.00 62.40 C ATOM 203 CG MET A 12 -5.517 15.724 1.148 1.00 21.23 C ATOM 204 SD MET A 12 -4.252 17.005 1.049 1.00 13.24 S ATOM 205 CE MET A 12 -4.139 17.502 2.766 1.00 12.54 C ATOM 0 HA MET A 12 -8.009 15.348 0.942 1.00 14.15 H new ATOM 0 HB2 MET A 12 -5.682 14.626 -0.681 1.00 62.40 H new ATOM 0 HB3 MET A 12 -6.060 16.331 -0.831 1.00 62.40 H new ATOM 0 HG2 MET A 12 -6.272 16.020 1.876 1.00 21.23 H new ATOM 0 HG3 MET A 12 -5.066 14.801 1.514 1.00 21.23 H new ATOM 0 HE1 MET A 12 -3.394 18.292 2.868 1.00 12.54 H new ATOM 0 HE2 MET A 12 -5.108 17.871 3.102 1.00 12.54 H new ATOM 0 HE3 MET A 12 -3.846 16.646 3.374 1.00 12.54 H new ATOM 215 N PHE A 13 -8.784 15.475 -2.207 1.00 74.11 N ATOM 216 CA PHE A 13 -9.541 16.211 -3.213 1.00 73.32 C ATOM 217 C PHE A 13 -10.989 16.403 -2.772 1.00 32.22 C ATOM 218 O PHE A 13 -11.487 15.722 -1.875 1.00 71.53 O ATOM 219 CB PHE A 13 -9.498 15.474 -4.554 1.00 14.32 C ATOM 220 CG PHE A 13 -8.532 16.072 -5.536 1.00 3.35 C ATOM 221 CD1 PHE A 13 -7.200 16.250 -5.196 1.00 70.42 C ATOM 222 CD2 PHE A 13 -8.954 16.457 -6.798 1.00 34.42 C ATOM 223 CE1 PHE A 13 -6.309 16.800 -6.097 1.00 43.45 C ATOM 224 CE2 PHE A 13 -8.067 17.008 -7.704 1.00 34.54 C ATOM 225 CZ PHE A 13 -6.743 17.179 -7.353 1.00 64.41 C ATOM 0 H PHE A 13 -8.523 14.529 -2.484 1.00 74.11 H new ATOM 0 HA PHE A 13 -9.082 17.193 -3.330 1.00 73.32 H new ATOM 0 HB2 PHE A 13 -9.228 14.433 -4.379 1.00 14.32 H new ATOM 0 HB3 PHE A 13 -10.496 15.475 -4.992 1.00 14.32 H new ATOM 0 HD1 PHE A 13 -6.855 15.955 -4.216 1.00 70.42 H new ATOM 0 HD2 PHE A 13 -9.989 16.325 -7.078 1.00 34.42 H new ATOM 0 HE1 PHE A 13 -5.274 16.934 -5.820 1.00 43.45 H new ATOM 0 HE2 PHE A 13 -8.409 17.304 -8.685 1.00 34.54 H new ATOM 0 HZ PHE A 13 -6.047 17.608 -8.059 1.00 64.41 H new ATOM 235 N PRO A 14 -11.682 17.354 -3.416 1.00 32.25 N ATOM 236 CA PRO A 14 -13.083 17.659 -3.107 1.00 65.31 C ATOM 237 C PRO A 14 -14.038 16.594 -3.636 1.00 3.13 C ATOM 238 O PRO A 14 -15.197 16.529 -3.227 1.00 70.23 O ATOM 239 CB PRO A 14 -13.321 18.992 -3.820 1.00 44.20 C ATOM 240 CG PRO A 14 -12.338 19.004 -4.939 1.00 63.05 C ATOM 241 CD PRO A 14 -11.152 18.204 -4.495 1.00 14.34 C ATOM 0 HA PRO A 14 -13.265 17.696 -2.033 1.00 65.31 H new ATOM 0 HB2 PRO A 14 -14.343 19.066 -4.190 1.00 44.20 H new ATOM 0 HB3 PRO A 14 -13.164 19.835 -3.147 1.00 44.20 H new ATOM 0 HG2 PRO A 14 -12.776 18.575 -5.840 1.00 63.05 H new ATOM 0 HG3 PRO A 14 -12.044 20.025 -5.182 1.00 63.05 H new ATOM 0 HD2 PRO A 14 -10.745 17.607 -5.311 1.00 14.34 H new ATOM 0 HD3 PRO A 14 -10.347 18.847 -4.138 1.00 14.34 H new ATOM 249 N SER A 15 -13.543 15.761 -4.546 1.00 11.31 N ATOM 250 CA SER A 15 -14.354 14.701 -5.133 1.00 12.20 C ATOM 251 C SER A 15 -14.650 13.612 -4.106 1.00 53.04 C ATOM 252 O SER A 15 -15.657 12.910 -4.203 1.00 2.04 O ATOM 253 CB SER A 15 -13.642 14.096 -6.344 1.00 43.21 C ATOM 254 OG SER A 15 -13.272 15.101 -7.273 1.00 30.24 O ATOM 0 H SER A 15 -12.584 15.800 -4.893 1.00 11.31 H new ATOM 0 HA SER A 15 -15.299 15.137 -5.457 1.00 12.20 H new ATOM 0 HB2 SER A 15 -12.754 13.556 -6.015 1.00 43.21 H new ATOM 0 HB3 SER A 15 -14.295 13.371 -6.829 1.00 43.21 H new ATOM 0 HG SER A 15 -12.817 14.689 -8.037 1.00 30.24 H new ATOM 260 N SER A 16 -13.765 13.478 -3.124 1.00 33.52 N ATOM 261 CA SER A 16 -13.928 12.472 -2.081 1.00 34.24 C ATOM 262 C SER A 16 -14.746 13.024 -0.917 1.00 32.21 C ATOM 263 O SER A 16 -15.489 12.291 -0.265 1.00 14.42 O ATOM 264 CB SER A 16 -12.562 12.000 -1.580 1.00 31.42 C ATOM 265 OG SER A 16 -12.228 10.735 -2.125 1.00 73.01 O ATOM 0 H SER A 16 -12.928 14.053 -3.029 1.00 33.52 H new ATOM 0 HA SER A 16 -14.463 11.624 -2.509 1.00 34.24 H new ATOM 0 HB2 SER A 16 -11.799 12.730 -1.852 1.00 31.42 H new ATOM 0 HB3 SER A 16 -12.571 11.940 -0.492 1.00 31.42 H new ATOM 0 HG SER A 16 -11.350 10.456 -1.791 1.00 73.01 H new