USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 105 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -152:sc= 0.035 (180deg=-0.295) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0507 (180deg=-0.285) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -123:sc= 0.879 (180deg=-0.0472) USER MOD Single : A 12 LYS NZ :NH3+ -135:sc= -2.8 (180deg=-4.29!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.667 -3.525 -1.720 1.00 0.00 N ATOM 2 CA MET A 1 -6.119 -2.542 -0.749 1.00 0.00 C ATOM 3 C MET A 1 -4.965 -1.760 -1.365 1.00 0.00 C ATOM 4 O MET A 1 -4.810 -1.718 -2.585 1.00 0.00 O ATOM 5 CB MET A 1 -5.628 -3.258 0.512 1.00 0.00 C ATOM 6 CG MET A 1 -6.581 -4.325 1.022 1.00 0.00 C ATOM 7 SD MET A 1 -6.148 -4.911 2.671 1.00 0.00 S ATOM 8 CE MET A 1 -7.495 -6.049 2.989 1.00 0.00 C ATOM 0 H1 MET A 1 -7.672 -3.696 -1.512 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.573 -3.149 -2.685 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.141 -4.419 -1.643 1.00 0.00 H new ATOM 0 HA MET A 1 -6.918 -1.848 -0.486 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.661 -3.717 0.305 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.469 -2.520 1.299 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.595 -3.924 1.037 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.582 -5.167 0.330 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.369 -6.495 3.976 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.442 -5.511 2.952 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.494 -6.834 2.233 1.00 0.00 H new ATOM 20 N ASP A 2 -4.162 -1.138 -0.509 1.00 0.00 N ATOM 21 CA ASP A 2 -3.013 -0.361 -0.958 1.00 0.00 C ATOM 22 C ASP A 2 -1.900 -0.400 0.083 1.00 0.00 C ATOM 23 O ASP A 2 -1.817 0.463 0.959 1.00 0.00 O ATOM 24 CB ASP A 2 -3.427 1.086 -1.243 1.00 0.00 C ATOM 25 CG ASP A 2 -4.280 1.675 -0.138 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.514 1.488 -0.178 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.716 2.322 0.768 1.00 0.00 O ATOM 0 H ASP A 2 -4.286 -1.157 0.503 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.637 -0.804 -1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.534 1.697 -1.373 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.978 1.124 -2.182 1.00 0.00 H new ATOM 32 N VAL A 3 -1.045 -1.409 -0.023 1.00 0.00 N ATOM 33 CA VAL A 3 0.062 -1.585 0.908 1.00 0.00 C ATOM 34 C VAL A 3 1.223 -2.321 0.239 1.00 0.00 C ATOM 35 O VAL A 3 2.365 -2.250 0.694 1.00 0.00 O ATOM 36 CB VAL A 3 -0.400 -2.360 2.162 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.248 -3.559 1.762 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.783 -2.795 3.015 1.00 0.00 C ATOM 0 H VAL A 3 -1.098 -2.123 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 3 0.405 -0.596 1.212 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.010 -1.688 2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.566 -4.095 2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.125 -3.217 1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.661 -4.225 1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.422 -3.337 3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.435 -3.443 2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.341 -1.916 3.339 1.00 0.00 H new ATOM 48 N PHE A 4 0.918 -3.011 -0.855 1.00 0.00 N ATOM 49 CA PHE A 4 1.930 -3.763 -1.596 1.00 0.00 C ATOM 50 C PHE A 4 3.080 -2.852 -2.004 1.00 0.00 C ATOM 51 O PHE A 4 4.221 -3.043 -1.582 1.00 0.00 O ATOM 52 CB PHE A 4 1.327 -4.412 -2.849 1.00 0.00 C ATOM 53 CG PHE A 4 -0.173 -4.503 -2.836 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.945 -3.411 -3.197 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.809 -5.676 -2.460 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.322 -3.485 -3.185 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.189 -5.756 -2.447 1.00 0.00 C ATOM 58 CZ PHE A 4 -2.947 -4.658 -2.808 1.00 0.00 C ATOM 0 H PHE A 4 -0.021 -3.066 -1.250 1.00 0.00 H new ATOM 0 HA PHE A 4 2.305 -4.547 -0.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.637 -3.842 -3.725 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.739 -5.415 -2.959 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.463 -2.491 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.221 -6.536 -2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.912 -2.626 -3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.674 -6.676 -2.155 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.025 -4.717 -2.795 1.00 0.00 H new ATOM 68 N MET A 5 2.767 -1.863 -2.833 1.00 0.00 N ATOM 69 CA MET A 5 3.763 -0.912 -3.305 1.00 0.00 C ATOM 70 C MET A 5 4.266 -0.039 -2.160 1.00 0.00 C ATOM 71 O MET A 5 3.543 0.217 -1.199 1.00 0.00 O ATOM 72 CB MET A 5 3.169 -0.042 -4.414 1.00 0.00 C ATOM 73 CG MET A 5 2.977 -0.786 -5.726 1.00 0.00 C ATOM 74 SD MET A 5 4.517 -1.469 -6.365 1.00 0.00 S ATOM 75 CE MET A 5 3.929 -2.328 -7.822 1.00 0.00 C ATOM 0 H MET A 5 1.827 -1.700 -3.193 1.00 0.00 H new ATOM 0 HA MET A 5 4.611 -1.469 -3.704 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.207 0.350 -4.083 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.821 0.815 -4.583 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.259 -1.593 -5.581 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.550 -0.108 -6.465 1.00 0.00 H new ATOM 0 HE1 MET A 5 4.769 -2.804 -8.328 1.00 0.00 H new ATOM 0 HE2 MET A 5 3.204 -3.088 -7.529 1.00 0.00 H new ATOM 0 HE3 MET A 5 3.455 -1.616 -8.498 1.00 0.00 H new ATOM 85 N LYS A 6 5.513 0.411 -2.272 1.00 0.00 N ATOM 86 CA LYS A 6 6.122 1.250 -1.245 1.00 0.00 C ATOM 87 C LYS A 6 5.662 2.698 -1.370 1.00 0.00 C ATOM 88 O LYS A 6 5.985 3.536 -0.526 1.00 0.00 O ATOM 89 CB LYS A 6 7.649 1.180 -1.346 1.00 0.00 C ATOM 90 CG LYS A 6 8.219 -0.206 -1.075 1.00 0.00 C ATOM 91 CD LYS A 6 7.933 -0.671 0.347 1.00 0.00 C ATOM 92 CE LYS A 6 8.583 0.238 1.380 1.00 0.00 C ATOM 93 NZ LYS A 6 10.054 0.345 1.181 1.00 0.00 N ATOM 0 H LYS A 6 6.122 0.208 -3.065 1.00 0.00 H new ATOM 0 HA LYS A 6 5.805 0.874 -0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.953 1.499 -2.343 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.084 1.886 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.793 -0.918 -1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.296 -0.195 -1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.856 -0.696 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.299 -1.689 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.136 1.230 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.379 -0.145 2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.489 0.769 2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.453 -0.603 1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.250 0.944 0.353 1.00 0.00 H new ATOM 107 N GLY A 7 4.910 2.988 -2.425 1.00 0.00 N ATOM 108 CA GLY A 7 4.419 4.338 -2.639 1.00 0.00 C ATOM 109 C GLY A 7 3.140 4.366 -3.451 1.00 0.00 C ATOM 110 O GLY A 7 3.173 4.248 -4.676 1.00 0.00 O ATOM 0 H GLY A 7 4.631 2.313 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.244 4.815 -1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.184 4.923 -3.150 1.00 0.00 H new ATOM 114 N LEU A 8 2.010 4.525 -2.769 1.00 0.00 N ATOM 115 CA LEU A 8 0.714 4.565 -3.437 1.00 0.00 C ATOM 116 C LEU A 8 -0.347 5.216 -2.554 1.00 0.00 C ATOM 117 O LEU A 8 -1.201 5.956 -3.043 1.00 0.00 O ATOM 118 CB LEU A 8 0.274 3.150 -3.837 1.00 0.00 C ATOM 119 CG LEU A 8 -0.118 2.219 -2.681 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.611 0.887 -3.220 1.00 0.00 C ATOM 121 CD2 LEU A 8 1.052 2.002 -1.732 1.00 0.00 C ATOM 0 H LEU A 8 1.966 4.628 -1.755 1.00 0.00 H new ATOM 0 HA LEU A 8 0.822 5.171 -4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.575 3.232 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.085 2.682 -4.396 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.924 2.695 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.885 0.237 -2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.482 1.051 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.180 0.415 -3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.746 1.339 -0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.883 1.552 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.366 2.960 -1.317 1.00 0.00 H new ATOM 133 N SER A 9 -0.288 4.942 -1.252 1.00 0.00 N ATOM 134 CA SER A 9 -1.251 5.505 -0.310 1.00 0.00 C ATOM 135 C SER A 9 -0.865 5.187 1.132 1.00 0.00 C ATOM 136 O SER A 9 -0.906 6.063 1.997 1.00 0.00 O ATOM 137 CB SER A 9 -2.654 4.967 -0.600 1.00 0.00 C ATOM 138 OG SER A 9 -3.600 5.490 0.317 1.00 0.00 O ATOM 0 H SER A 9 0.414 4.336 -0.827 1.00 0.00 H new ATOM 0 HA SER A 9 -1.246 6.588 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.945 5.230 -1.617 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.649 3.879 -0.541 1.00 0.00 H new ATOM 0 HG SER A 9 -4.489 5.132 0.110 1.00 0.00 H new ATOM 144 N LYS A 10 -0.491 3.935 1.383 1.00 0.00 N ATOM 145 CA LYS A 10 -0.108 3.507 2.725 1.00 0.00 C ATOM 146 C LYS A 10 -1.199 3.839 3.739 1.00 0.00 C ATOM 147 O LYS A 10 -1.014 4.687 4.614 1.00 0.00 O ATOM 148 CB LYS A 10 1.211 4.163 3.140 1.00 0.00 C ATOM 149 CG LYS A 10 2.415 3.631 2.379 1.00 0.00 C ATOM 150 CD LYS A 10 2.714 2.189 2.753 1.00 0.00 C ATOM 151 CE LYS A 10 3.303 1.424 1.582 1.00 0.00 C ATOM 152 NZ LYS A 10 3.630 0.017 1.944 1.00 0.00 N ATOM 0 H LYS A 10 -0.445 3.201 0.676 1.00 0.00 H new ATOM 0 HA LYS A 10 0.025 2.425 2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.138 5.239 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.367 4.006 4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.229 3.699 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.285 4.252 2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.410 2.166 3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.798 1.700 3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.596 1.430 0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.205 1.929 1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.637 -0.164 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.430 -0.137 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.051 -0.632 1.373 1.00 0.00 H new ATOM 166 N ALA A 11 -2.340 3.168 3.610 1.00 0.00 N ATOM 167 CA ALA A 11 -3.463 3.387 4.514 1.00 0.00 C ATOM 168 C ALA A 11 -3.554 2.274 5.554 1.00 0.00 C ATOM 169 O ALA A 11 -4.180 2.440 6.601 1.00 0.00 O ATOM 170 CB ALA A 11 -4.763 3.487 3.729 1.00 0.00 C ATOM 0 H ALA A 11 -2.511 2.468 2.888 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.297 4.328 5.039 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.592 3.650 4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.702 4.321 3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.927 2.561 3.177 1.00 0.00 H new ATOM 176 N LYS A 12 -2.924 1.141 5.257 1.00 0.00 N ATOM 177 CA LYS A 12 -2.930 -0.001 6.166 1.00 0.00 C ATOM 178 C LYS A 12 -2.274 0.359 7.495 1.00 0.00 C ATOM 179 O LYS A 12 -3.003 0.772 8.421 1.00 0.00 O ATOM 180 CB LYS A 12 -2.207 -1.194 5.533 1.00 0.00 C ATOM 181 CG LYS A 12 -3.072 -2.016 4.585 1.00 0.00 C ATOM 182 CD LYS A 12 -3.459 -1.234 3.341 1.00 0.00 C ATOM 183 CE LYS A 12 -4.852 -0.644 3.479 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.330 -0.033 2.207 1.00 0.00 N ATOM 185 OXT LYS A 12 -1.035 0.227 7.598 1.00 0.00 O ATOM 0 H LYS A 12 -2.403 0.989 4.394 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.968 -0.275 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.336 -0.830 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.838 -1.844 6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.533 -2.917 4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.974 -2.338 5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.737 -0.435 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.422 -1.888 2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.547 -1.424 3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.849 0.111 4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.761 0.892 2.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.527 0.092 1.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.036 -0.656 1.766 1.00 0.00 H new TER 199 LYS A 12