USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 NoAdj-H: A 33 LYS HZ1 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.569 (180deg=-0.569) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.382 F(o=-2.1!,f=-0.38) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.102 1.880 7.537 1.00 0.00 N ATOM 5 CA GLU A 30 4.837 0.751 6.623 1.00 0.00 C ATOM 6 C GLU A 30 3.356 0.459 6.336 1.00 0.00 C ATOM 7 O GLU A 30 3.038 0.018 5.243 1.00 0.00 O ATOM 8 CB GLU A 30 5.695 -0.548 6.744 1.00 0.00 C ATOM 9 CG GLU A 30 5.666 -1.447 5.441 1.00 0.00 C ATOM 10 CD GLU A 30 6.210 -0.902 4.114 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.882 -1.456 3.075 1.00 0.00 O ATOM 0 HA GLU A 30 5.252 1.205 5.723 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.727 -0.273 6.964 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.335 -1.135 7.589 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.218 -2.360 5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.629 -1.736 5.271 1.00 0.00 H new ATOM 19 N ALA A 31 2.395 0.700 7.264 1.00 0.00 N ATOM 20 CA ALA A 31 0.964 0.603 6.923 1.00 0.00 C ATOM 21 C ALA A 31 0.457 1.564 5.819 1.00 0.00 C ATOM 22 O ALA A 31 -0.466 1.189 5.100 1.00 0.00 O ATOM 23 CB ALA A 31 0.049 0.452 8.149 1.00 0.00 C ATOM 0 H ALA A 31 2.585 0.957 8.233 1.00 0.00 H new ATOM 0 HA ALA A 31 0.886 -0.355 6.408 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.989 0.387 7.823 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.316 -0.454 8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.170 1.316 8.802 1.00 0.00 H new ATOM 29 N HIS A 32 1.014 2.805 5.638 1.00 0.00 N ATOM 30 CA HIS A 32 0.980 3.540 4.329 1.00 0.00 C ATOM 31 C HIS A 32 1.906 3.108 3.189 1.00 0.00 C ATOM 32 O HIS A 32 1.378 2.928 2.097 1.00 0.00 O ATOM 33 CB HIS A 32 0.906 5.103 4.449 1.00 0.00 C ATOM 34 CG HIS A 32 -0.154 5.562 5.424 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.498 5.437 5.159 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.043 6.068 6.675 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.183 5.854 6.219 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.322 6.239 7.151 1.00 0.00 N ATOM 0 H HIS A 32 1.491 3.315 6.381 1.00 0.00 H new ATOM 0 HA HIS A 32 0.014 3.167 3.990 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.876 5.486 4.766 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.701 5.530 3.467 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.874 6.294 7.199 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.259 5.876 6.306 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.568 6.603 8.072 1.00 0.00 H new ATOM 47 N LYS A 33 3.249 2.899 3.352 1.00 0.00 N ATOM 48 CA LYS A 33 4.123 2.387 2.219 1.00 0.00 C ATOM 49 C LYS A 33 3.864 0.976 1.737 1.00 0.00 C ATOM 50 O LYS A 33 4.011 0.726 0.535 1.00 0.00 O ATOM 51 CB LYS A 33 5.702 2.563 2.220 1.00 0.00 C ATOM 52 CG LYS A 33 6.346 3.240 3.553 1.00 0.00 C ATOM 53 CD LYS A 33 7.245 2.586 4.781 1.00 0.00 C ATOM 54 CE LYS A 33 7.774 1.047 4.715 1.00 0.00 C ATOM 55 NZ LYS A 33 7.008 0.152 3.905 1.00 0.00 N ATOM 0 H LYS A 33 3.749 3.068 4.225 1.00 0.00 H new ATOM 0 HA LYS A 33 3.733 3.150 1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.157 1.582 2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.980 3.170 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.965 4.051 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.496 3.699 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.124 3.219 4.904 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.654 2.680 5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.799 1.052 4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.804 0.651 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.434 -0.796 3.937 1.00 0.00 H new ATOM 69 N ASN A 34 3.514 0.002 2.605 1.00 0.00 N ATOM 70 CA ASN A 34 2.407 -0.894 2.261 1.00 0.00 C ATOM 71 C ASN A 34 0.833 -0.721 2.084 1.00 0.00 C ATOM 72 O ASN A 34 0.555 -1.192 0.977 1.00 0.00 O ATOM 73 CB ASN A 34 2.611 -2.200 3.111 1.00 0.00 C ATOM 74 CG ASN A 34 2.139 -3.535 2.500 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.803 -3.602 2.372 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.888 -4.454 2.175 1.00 0.00 N flip ATOM 0 H ASN A 34 3.961 -0.174 3.505 1.00 0.00 H new ATOM 0 HA ASN A 34 2.571 -0.717 1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.674 -2.291 3.335 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.095 -2.065 4.062 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.897 -4.355 2.292 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.501 -5.315 1.789 1.00 0.00 H new ATOM 83 N ARG A 35 -0.277 -0.176 2.832 1.00 0.00 N ATOM 84 CA ARG A 35 -1.653 -0.319 2.240 1.00 0.00 C ATOM 85 C ARG A 35 -1.806 0.289 0.858 1.00 0.00 C ATOM 86 O ARG A 35 -2.593 -0.237 0.079 1.00 0.00 O ATOM 87 CB ARG A 35 -3.047 -0.581 2.987 1.00 0.00 C ATOM 88 CG ARG A 35 -3.940 -1.714 2.174 1.00 0.00 C ATOM 89 CD ARG A 35 -3.301 -2.984 1.359 1.00 0.00 C ATOM 90 NE ARG A 35 -2.920 -3.958 2.454 1.00 0.00 N ATOM 91 CZ ARG A 35 -3.721 -4.930 2.930 1.00 0.00 C ATOM 92 NH1 ARG A 35 -4.983 -5.090 2.523 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.249 -5.777 3.852 1.00 0.00 N ATOM 0 H ARG A 35 -0.218 0.301 3.732 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.474 -1.382 2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.862 -0.919 4.006 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.609 0.350 3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.628 -2.139 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.543 -1.163 1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.022 -3.420 0.668 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.434 -2.686 0.769 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.989 -3.871 2.861 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.377 -4.461 1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.553 -5.841 2.912 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.290 -5.683 4.188 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.848 -6.517 4.219 1.00 0.00 H new ATOM 107 N LYS A 36 -1.019 1.347 0.488 1.00 0.00 N ATOM 108 CA LYS A 36 -1.036 1.698 -0.948 1.00 0.00 C ATOM 109 C LYS A 36 -0.733 0.542 -1.989 1.00 0.00 C ATOM 110 O LYS A 36 -1.507 0.371 -2.944 1.00 0.00 O ATOM 111 CB LYS A 36 0.144 2.698 -1.248 1.00 0.00 C ATOM 112 CG LYS A 36 1.582 2.372 -0.746 1.00 0.00 C ATOM 113 CD LYS A 36 2.474 3.654 -0.720 1.00 0.00 C ATOM 114 CE LYS A 36 2.471 4.538 -2.005 1.00 0.00 C ATOM 115 NZ LYS A 36 3.358 5.747 -1.877 1.00 0.00 N ATOM 0 H LYS A 36 -0.428 1.912 1.097 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.057 2.054 -1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.198 2.822 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.135 3.665 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.532 1.940 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.036 1.623 -1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.155 4.273 0.119 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.501 3.349 -0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.799 3.939 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.452 4.860 -2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.320 6.300 -2.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.031 6.335 -1.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.337 5.442 -1.701 1.00 0.00 H new ATOM 129 N LEU A 37 0.398 -0.222 -1.823 1.00 0.00 N ATOM 130 CA LEU A 37 1.258 -0.331 -3.008 1.00 0.00 C ATOM 131 C LEU A 37 0.892 -1.214 -4.247 1.00 0.00 C ATOM 132 O LEU A 37 0.862 -0.672 -5.354 1.00 0.00 O ATOM 133 CB LEU A 37 2.694 -1.093 -2.501 1.00 0.00 C ATOM 134 CG LEU A 37 2.816 -2.661 -1.936 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.725 -2.662 -0.707 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.475 -3.337 -1.533 1.00 0.00 C ATOM 0 H LEU A 37 0.695 -0.711 -0.979 1.00 0.00 H new ATOM 0 HA LEU A 37 1.232 0.703 -3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.378 -1.029 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.102 -0.461 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 37 3.209 -3.240 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.817 -3.678 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.711 -2.288 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.296 -2.021 0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.670 -4.350 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.002 -2.761 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.812 -3.374 -2.397 1.00 0.00 H new ATOM 148 N MET A 38 0.581 -2.533 -4.164 1.00 0.00 N ATOM 149 CA MET A 38 -0.201 -3.382 -5.038 1.00 0.00 C ATOM 150 C MET A 38 -1.744 -3.353 -4.979 1.00 0.00 C ATOM 151 O MET A 38 -2.411 -3.153 -5.998 1.00 0.00 O ATOM 152 CB MET A 38 0.279 -4.877 -4.751 1.00 0.00 C ATOM 153 CG MET A 38 0.141 -5.838 -5.952 1.00 0.00 C ATOM 154 SD MET A 38 0.805 -7.540 -5.598 1.00 0.00 S ATOM 155 CE MET A 38 2.626 -7.360 -5.318 1.00 0.00 C ATOM 0 H MET A 38 0.928 -3.075 -3.373 1.00 0.00 H new ATOM 0 HA MET A 38 -0.009 -2.981 -6.033 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.323 -4.856 -4.438 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.297 -5.275 -3.916 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.910 -5.914 -6.231 1.00 0.00 H new ATOM 0 HG3 MET A 38 0.668 -5.419 -6.809 1.00 0.00 H new ATOM 0 HE1 MET A 38 3.060 -8.337 -5.106 1.00 0.00 H new ATOM 0 HE2 MET A 38 3.092 -6.942 -6.210 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.800 -6.695 -4.472 1.00 0.00 H new ATOM 165 N GLU A 39 -2.333 -3.538 -3.770 1.00 0.00 N ATOM 166 CA GLU A 39 -3.741 -3.732 -3.483 1.00 0.00 C ATOM 167 C GLU A 39 -4.550 -2.400 -3.580 1.00 0.00 C ATOM 168 O GLU A 39 -5.602 -2.427 -4.229 1.00 0.00 O ATOM 169 CB GLU A 39 -4.100 -4.802 -2.337 1.00 0.00 C ATOM 170 CG GLU A 39 -2.915 -5.680 -1.787 1.00 0.00 C ATOM 171 CD GLU A 39 -1.657 -5.008 -1.206 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.570 -3.758 -1.171 1.00 0.00 O ATOM 173 OE2 GLU A 39 -0.748 -5.778 -0.785 1.00 0.00 O ATOM 0 H GLU A 39 -1.774 -3.553 -2.917 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.158 -4.316 -4.304 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.542 -4.265 -1.498 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.867 -5.472 -2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.325 -6.325 -1.010 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.589 -6.328 -2.600 1.00 0.00 H new ATOM 181 N ILE A 40 -4.131 -1.199 -2.995 1.00 0.00 N ATOM 182 CA ILE A 40 -4.969 0.022 -3.076 1.00 0.00 C ATOM 183 C ILE A 40 -4.887 0.640 -4.476 1.00 0.00 C ATOM 184 O ILE A 40 -5.923 0.958 -5.075 1.00 0.00 O ATOM 185 CB ILE A 40 -4.753 1.004 -1.906 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.319 0.348 -0.590 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.632 2.241 -2.157 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.415 1.232 0.683 1.00 0.00 C ATOM 0 H ILE A 40 -3.253 -1.081 -2.490 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.009 -0.275 -2.938 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.695 1.250 -1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.317 -0.032 -0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.695 -0.514 -0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.499 2.953 -1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.343 2.708 -3.099 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.678 1.940 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.822 0.643 1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.422 1.592 0.951 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.069 2.082 0.487 1.00 0.00 H new ATOM 200 N ILE A 41 -3.666 0.754 -5.059 1.00 0.00 N ATOM 201 CA ILE A 41 -3.473 0.906 -6.528 1.00 0.00 C ATOM 202 C ILE A 41 -4.017 -0.408 -7.280 1.00 0.00 C ATOM 203 O ILE A 41 -3.616 -0.768 -8.388 1.00 0.00 O ATOM 204 CB ILE A 41 -2.003 1.333 -6.930 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.401 2.483 -6.000 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.948 1.809 -8.426 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.160 2.638 -5.923 1.00 0.00 C ATOM 0 H ILE A 41 -2.793 0.744 -4.531 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.072 1.749 -6.872 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.391 0.441 -6.793 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.813 3.434 -6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.769 2.318 -4.987 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.928 2.097 -8.679 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.268 0.996 -9.078 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.610 2.664 -8.560 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.411 3.460 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.599 1.715 -5.546 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.554 2.847 -6.917 1.00 0.00 H new