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= -0.383 (180deg=-0.383) USER MOD Single : A 34 ASN : amide:sc= -1.77! K(o=-1.8!,f=-0.77) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 172:sc= -0.0015 (180deg=-0.0637) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.568 1.600 8.549 1.00 0.00 N ATOM 5 CA GLU A 30 5.160 0.763 7.426 1.00 0.00 C ATOM 6 C GLU A 30 3.783 0.817 6.771 1.00 0.00 C ATOM 7 O GLU A 30 3.751 0.645 5.550 1.00 0.00 O ATOM 8 CB GLU A 30 5.535 -0.733 7.679 1.00 0.00 C ATOM 9 CG GLU A 30 5.706 -1.667 6.427 1.00 0.00 C ATOM 10 CD GLU A 30 6.925 -1.298 5.626 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.939 -1.992 5.661 1.00 0.00 O ATOM 0 HA GLU A 30 5.739 1.289 6.667 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.468 -0.754 8.242 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.767 -1.167 8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.784 -2.704 6.753 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.820 -1.597 5.796 1.00 0.00 H new ATOM 19 N ALA A 31 2.644 1.069 7.482 1.00 0.00 N ATOM 20 CA ALA A 31 1.276 0.789 6.995 1.00 0.00 C ATOM 21 C ALA A 31 1.008 1.447 5.597 1.00 0.00 C ATOM 22 O ALA A 31 0.525 0.773 4.712 1.00 0.00 O ATOM 23 CB ALA A 31 0.232 1.357 7.971 1.00 0.00 C ATOM 0 H ALA A 31 2.660 1.476 8.417 1.00 0.00 H new ATOM 0 HA ALA A 31 1.193 -0.295 6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.769 1.142 7.598 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.361 0.896 8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.364 2.436 8.057 1.00 0.00 H new ATOM 29 N HIS A 32 1.345 2.747 5.326 1.00 0.00 N ATOM 30 CA HIS A 32 1.277 3.507 4.029 1.00 0.00 C ATOM 31 C HIS A 32 2.279 3.227 2.927 1.00 0.00 C ATOM 32 O HIS A 32 1.947 3.469 1.793 1.00 0.00 O ATOM 33 CB HIS A 32 1.154 5.052 4.255 1.00 0.00 C ATOM 34 CG HIS A 32 -0.005 5.467 5.142 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.163 5.840 6.455 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.327 5.592 4.865 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.022 6.177 6.961 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.939 6.031 6.015 1.00 0.00 N ATOM 0 H HIS A 32 1.702 3.344 6.072 1.00 0.00 H new ATOM 0 HA HIS A 32 0.363 3.075 3.623 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.082 5.417 4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.047 5.541 3.287 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.808 5.386 3.920 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.205 6.512 7.971 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.937 6.215 6.123 1.00 0.00 H new ATOM 47 N LYS A 33 3.525 2.761 3.100 1.00 0.00 N ATOM 48 CA LYS A 33 4.326 2.264 1.933 1.00 0.00 C ATOM 49 C LYS A 33 3.559 1.042 1.400 1.00 0.00 C ATOM 50 O LYS A 33 3.206 0.973 0.226 1.00 0.00 O ATOM 51 CB LYS A 33 5.867 1.917 2.170 1.00 0.00 C ATOM 52 CG LYS A 33 6.539 2.699 3.464 1.00 0.00 C ATOM 53 CD LYS A 33 7.630 2.194 4.587 1.00 0.00 C ATOM 54 CE LYS A 33 7.944 0.639 4.481 1.00 0.00 C ATOM 55 NZ LYS A 33 6.830 -0.163 4.906 1.00 0.00 N ATOM 0 H LYS A 33 4.002 2.711 4.000 1.00 0.00 H new ATOM 0 HA LYS A 33 4.408 3.091 1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.969 0.842 2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.429 2.172 1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.992 3.591 3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.683 3.029 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.556 2.757 4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.249 2.417 5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.199 0.390 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.816 0.402 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.075 -1.170 4.822 1.00 0.00 H new ATOM 69 N ASN A 34 3.215 0.106 2.324 1.00 0.00 N ATOM 70 CA ASN A 34 2.083 -0.860 2.196 1.00 0.00 C ATOM 71 C ASN A 34 0.489 -0.859 1.986 1.00 0.00 C ATOM 72 O ASN A 34 0.251 -1.590 1.015 1.00 0.00 O ATOM 73 CB ASN A 34 2.335 -1.734 3.519 1.00 0.00 C ATOM 74 CG ASN A 34 1.228 -2.649 4.091 1.00 0.00 C ATOM 75 OD1 ASN A 34 1.301 -3.876 4.113 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.149 -1.974 4.572 1.00 0.00 N ATOM 0 H ASN A 34 3.727 -0.003 3.200 1.00 0.00 H new ATOM 0 HA ASN A 34 2.189 -1.002 1.120 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.202 -2.365 3.324 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.617 -1.040 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.638 -2.487 4.969 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.127 -0.955 4.535 1.00 0.00 H new ATOM 83 N ARG A 35 -0.657 -0.219 2.633 1.00 0.00 N ATOM 84 CA ARG A 35 -2.019 -0.548 2.036 1.00 0.00 C ATOM 85 C ARG A 35 -2.128 0.099 0.670 1.00 0.00 C ATOM 86 O ARG A 35 -2.751 -0.478 -0.214 1.00 0.00 O ATOM 87 CB ARG A 35 -3.453 -0.684 2.841 1.00 0.00 C ATOM 88 CG ARG A 35 -4.500 -1.509 1.869 1.00 0.00 C ATOM 89 CD ARG A 35 -4.045 -2.861 1.075 1.00 0.00 C ATOM 90 NE ARG A 35 -3.592 -3.923 2.031 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.356 -4.943 2.432 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.655 -4.857 2.703 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.713 -6.099 2.528 1.00 0.00 N ATOM 0 H ARG A 35 -0.637 0.416 3.431 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.929 -1.633 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.313 -1.210 3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.851 0.302 3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.358 -1.777 2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.855 -0.805 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.878 -3.235 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.239 -2.625 0.381 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.642 -3.863 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.137 -3.963 2.609 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.169 -5.685 3.005 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.719 -6.150 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.212 -6.937 2.827 1.00 0.00 H new ATOM 107 N LYS A 36 -1.428 1.234 0.410 1.00 0.00 N ATOM 108 CA LYS A 36 -1.264 1.658 -0.986 1.00 0.00 C ATOM 109 C LYS A 36 -0.740 0.676 -2.072 1.00 0.00 C ATOM 110 O LYS A 36 -1.443 0.538 -3.081 1.00 0.00 O ATOM 111 CB LYS A 36 -0.042 2.655 -0.880 1.00 0.00 C ATOM 112 CG LYS A 36 -0.260 3.693 0.259 1.00 0.00 C ATOM 113 CD LYS A 36 0.580 4.985 0.058 1.00 0.00 C ATOM 114 CE LYS A 36 0.099 5.927 -1.073 1.00 0.00 C ATOM 115 NZ LYS A 36 0.971 7.143 -1.180 1.00 0.00 N ATOM 0 H LYS A 36 -0.994 1.835 1.111 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.265 1.948 -1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.874 2.094 -0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.090 3.175 -1.829 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.317 3.955 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.002 3.239 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.584 5.543 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.611 4.698 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.102 5.390 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.930 6.231 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.623 7.754 -1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.948 7.667 -0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.948 6.852 -1.386 1.00 0.00 H new ATOM 129 N LEU A 37 0.408 -0.045 -1.909 1.00 0.00 N ATOM 130 CA LEU A 37 1.222 -0.124 -3.169 1.00 0.00 C ATOM 131 C LEU A 37 0.844 -0.930 -4.472 1.00 0.00 C ATOM 132 O LEU A 37 0.781 -0.342 -5.548 1.00 0.00 O ATOM 133 CB LEU A 37 2.535 -1.102 -2.819 1.00 0.00 C ATOM 134 CG LEU A 37 2.400 -2.544 -2.015 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.116 -2.214 -0.729 1.00 0.00 C ATOM 136 CD2 LEU A 37 0.994 -3.177 -1.699 1.00 0.00 C ATOM 0 H LEU A 37 0.755 -0.511 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 37 1.219 0.942 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.018 -1.323 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.230 -0.491 -2.243 1.00 0.00 H new ATOM 0 HG LEU A 37 2.786 -3.330 -2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.112 -3.087 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.145 -1.930 -0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.609 -1.387 -0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.130 -4.119 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.417 -2.491 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.460 -3.360 -2.631 1.00 0.00 H new ATOM 148 N MET A 38 0.548 -2.246 -4.459 1.00 0.00 N ATOM 149 CA MET A 38 -0.382 -3.066 -5.207 1.00 0.00 C ATOM 150 C MET A 38 -1.807 -2.956 -4.698 1.00 0.00 C ATOM 151 O MET A 38 -2.770 -2.760 -5.443 1.00 0.00 O ATOM 152 CB MET A 38 0.121 -4.553 -5.219 1.00 0.00 C ATOM 153 CG MET A 38 -0.696 -5.613 -6.011 1.00 0.00 C ATOM 154 SD MET A 38 -0.383 -7.340 -5.384 1.00 0.00 S ATOM 155 CE MET A 38 -1.047 -7.423 -3.658 1.00 0.00 C ATOM 0 H MET A 38 1.055 -2.841 -3.803 1.00 0.00 H new ATOM 0 HA MET A 38 -0.410 -2.692 -6.230 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.136 -4.555 -5.615 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.182 -4.889 -4.184 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.759 -5.385 -5.933 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.435 -5.557 -7.068 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.013 -8.453 -3.304 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.441 -6.795 -3.005 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.078 -7.070 -3.647 1.00 0.00 H new ATOM 165 N GLU A 39 -1.917 -3.121 -3.353 1.00 0.00 N ATOM 166 CA GLU A 39 -3.123 -3.474 -2.619 1.00 0.00 C ATOM 167 C GLU A 39 -4.213 -2.345 -2.616 1.00 0.00 C ATOM 168 O GLU A 39 -5.381 -2.737 -2.628 1.00 0.00 O ATOM 169 CB GLU A 39 -3.065 -4.674 -1.548 1.00 0.00 C ATOM 170 CG GLU A 39 -1.837 -4.608 -0.631 1.00 0.00 C ATOM 171 CD GLU A 39 -1.731 -5.747 0.368 1.00 0.00 C ATOM 172 OE1 GLU A 39 -2.018 -6.929 0.075 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.376 -5.437 1.539 1.00 0.00 O ATOM 0 H GLU A 39 -1.114 -3.001 -2.735 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.703 -4.211 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.968 -4.651 -0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.063 -5.626 -2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.939 -4.599 -1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.858 -3.665 -0.085 1.00 0.00 H new ATOM 181 N ILE A 40 -3.952 -0.962 -2.613 1.00 0.00 N ATOM 182 CA ILE A 40 -4.938 0.015 -3.134 1.00 0.00 C ATOM 183 C ILE A 40 -4.934 0.056 -4.688 1.00 0.00 C ATOM 184 O ILE A 40 -5.993 -0.039 -5.316 1.00 0.00 O ATOM 185 CB ILE A 40 -4.736 1.453 -2.540 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.033 1.516 -0.970 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.858 2.342 -3.159 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.721 2.856 -0.260 1.00 0.00 C ATOM 0 H ILE A 40 -3.090 -0.545 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.916 -0.334 -2.803 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.710 1.758 -2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.086 1.284 -0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.457 0.730 -0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.767 3.360 -2.779 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.759 2.349 -4.244 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.833 1.939 -2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.964 2.772 0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.662 3.089 -0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.317 3.652 -0.707 1.00 0.00 H new ATOM 200 N ILE A 41 -3.726 0.208 -5.315 1.00 0.00 N ATOM 201 CA ILE A 41 -3.581 0.713 -6.746 1.00 0.00 C ATOM 202 C ILE A 41 -4.191 -0.272 -7.823 1.00 0.00 C ATOM 203 O ILE A 41 -4.415 0.070 -8.989 1.00 0.00 O ATOM 204 CB ILE A 41 -2.161 1.294 -7.120 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.716 2.363 -6.048 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.102 1.951 -8.555 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.235 2.796 -6.040 1.00 0.00 C ATOM 0 H ILE A 41 -2.836 -0.007 -4.866 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.214 1.600 -6.778 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.481 0.443 -7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.326 3.255 -6.191 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.955 1.968 -5.061 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.096 2.328 -8.742 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.355 1.204 -9.308 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.814 2.775 -8.607 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.076 3.533 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.397 1.927 -5.857 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.021 3.234 -7.005 1.00 0.00 H new