USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=0 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= -0.65 (180deg=-0.65) USER MOD Single : A 34 ASN : amide:sc= -2.49! K(o=-2.5!,f=-0.52) 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 5.269 1.982 7.635 1.00 0.00 N ATOM 5 CA GLU A 30 5.022 0.915 6.641 1.00 0.00 C ATOM 6 C GLU A 30 3.551 0.598 6.353 1.00 0.00 C ATOM 7 O GLU A 30 3.238 0.258 5.222 1.00 0.00 O ATOM 8 CB GLU A 30 5.895 -0.382 6.674 1.00 0.00 C ATOM 9 CG GLU A 30 5.832 -1.246 5.349 1.00 0.00 C ATOM 10 CD GLU A 30 6.305 -0.666 4.012 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.962 -1.224 2.979 1.00 0.00 O ATOM 0 HA GLU A 30 5.422 1.451 5.781 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.932 -0.103 6.862 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.574 -1.000 7.512 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.412 -2.151 5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.795 -1.553 5.216 1.00 0.00 H new ATOM 19 N ALA A 31 2.593 0.711 7.313 1.00 0.00 N ATOM 20 CA ALA A 31 1.176 0.486 7.003 1.00 0.00 C ATOM 21 C ALA A 31 0.569 1.398 5.903 1.00 0.00 C ATOM 22 O ALA A 31 -0.347 0.961 5.212 1.00 0.00 O ATOM 23 CB ALA A 31 0.274 0.348 8.233 1.00 0.00 C ATOM 0 H ALA A 31 2.782 0.952 8.286 1.00 0.00 H new ATOM 0 HA ALA A 31 1.198 -0.500 6.539 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.755 0.184 7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.606 -0.498 8.835 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.328 1.260 8.828 1.00 0.00 H new ATOM 29 N HIS A 32 1.033 2.677 5.715 1.00 0.00 N ATOM 30 CA HIS A 32 0.909 3.440 4.428 1.00 0.00 C ATOM 31 C HIS A 32 1.818 3.087 3.250 1.00 0.00 C ATOM 32 O HIS A 32 1.263 2.910 2.172 1.00 0.00 O ATOM 33 CB HIS A 32 0.771 4.995 4.585 1.00 0.00 C ATOM 34 CG HIS A 32 -0.269 5.387 5.610 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.614 5.198 5.400 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.130 5.887 6.862 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.275 5.571 6.492 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.395 5.990 7.391 1.00 0.00 N ATOM 0 H HIS A 32 1.502 3.205 6.451 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.053 3.028 4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.735 5.414 4.873 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.508 5.432 3.621 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.796 6.153 7.350 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.346 5.538 6.624 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.620 6.333 8.325 1.00 0.00 H new ATOM 47 N LYS A 33 3.173 2.943 3.362 1.00 0.00 N ATOM 48 CA LYS A 33 4.029 2.497 2.190 1.00 0.00 C ATOM 49 C LYS A 33 3.804 1.086 1.693 1.00 0.00 C ATOM 50 O LYS A 33 3.913 0.859 0.483 1.00 0.00 O ATOM 51 CB LYS A 33 5.597 2.742 2.137 1.00 0.00 C ATOM 52 CG LYS A 33 6.247 3.460 3.445 1.00 0.00 C ATOM 53 CD LYS A 33 7.216 2.859 4.647 1.00 0.00 C ATOM 54 CE LYS A 33 7.808 1.344 4.572 1.00 0.00 C ATOM 55 NZ LYS A 33 7.056 0.417 3.787 1.00 0.00 N ATOM 0 H LYS A 33 3.695 3.120 4.220 1.00 0.00 H new ATOM 0 HA LYS A 33 3.596 3.261 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.091 1.781 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.821 3.352 1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.812 4.298 3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.391 3.879 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.070 3.531 4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.654 2.936 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.821 1.390 4.173 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.883 0.954 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.521 -0.513 3.808 1.00 0.00 H new ATOM 69 N ASN A 34 3.522 0.092 2.563 1.00 0.00 N ATOM 70 CA ASN A 34 2.440 -0.842 2.247 1.00 0.00 C ATOM 71 C ASN A 34 0.861 -0.750 2.116 1.00 0.00 C ATOM 72 O ASN A 34 0.582 -1.230 1.010 1.00 0.00 O ATOM 73 CB ASN A 34 2.715 -2.127 3.109 1.00 0.00 C ATOM 74 CG ASN A 34 2.265 -3.483 2.527 1.00 0.00 C ATOM 75 OD1 ASN A 34 3.026 -4.376 2.160 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.926 -3.594 2.472 1.00 0.00 N ATOM 0 H ASN A 34 4.006 -0.074 3.445 1.00 0.00 H new ATOM 0 HA ASN A 34 2.566 -0.652 1.181 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.787 -2.181 3.300 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.226 -1.996 4.074 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.499 -4.448 2.113 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.337 -2.824 2.789 1.00 0.00 H new ATOM 83 N ARG A 35 -0.253 -0.270 2.906 1.00 0.00 N ATOM 84 CA ARG A 35 -1.622 -0.507 2.335 1.00 0.00 C ATOM 85 C ARG A 35 -1.810 0.083 0.961 1.00 0.00 C ATOM 86 O ARG A 35 -2.523 -0.555 0.193 1.00 0.00 O ATOM 87 CB ARG A 35 -3.030 -0.760 3.057 1.00 0.00 C ATOM 88 CG ARG A 35 -3.889 -1.921 2.239 1.00 0.00 C ATOM 89 CD ARG A 35 -3.192 -3.228 1.530 1.00 0.00 C ATOM 90 NE ARG A 35 -2.861 -4.140 2.688 1.00 0.00 N ATOM 91 CZ ARG A 35 -3.650 -5.127 3.154 1.00 0.00 C ATOM 92 NH1 ARG A 35 -4.881 -5.353 2.688 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.197 -5.923 4.130 1.00 0.00 N ATOM 0 H ARG A 35 -0.202 0.209 3.805 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.377 -1.547 2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.868 -1.075 4.088 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.601 0.168 3.094 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.627 -2.309 2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.438 -1.401 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.870 -3.709 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.297 -2.950 0.973 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.966 -3.996 3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.262 -4.765 1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.441 -6.114 3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.263 -5.779 4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.786 -6.674 4.491 1.00 0.00 H new ATOM 107 N LYS A 36 -1.107 1.209 0.596 1.00 0.00 N ATOM 108 CA LYS A 36 -1.184 1.624 -0.821 1.00 0.00 C ATOM 109 C LYS A 36 -0.850 0.548 -1.922 1.00 0.00 C ATOM 110 O LYS A 36 -1.639 0.403 -2.873 1.00 0.00 O ATOM 111 CB LYS A 36 -0.070 2.701 -1.119 1.00 0.00 C ATOM 112 CG LYS A 36 1.399 2.427 -0.679 1.00 0.00 C ATOM 113 CD LYS A 36 2.233 3.747 -0.647 1.00 0.00 C ATOM 114 CE LYS A 36 2.143 4.673 -1.899 1.00 0.00 C ATOM 115 NZ LYS A 36 2.989 5.911 -1.763 1.00 0.00 N ATOM 0 H LYS A 36 -0.535 1.789 1.210 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.228 1.927 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.062 2.873 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.383 3.633 -0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.406 1.965 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.861 1.718 -1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.921 4.324 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.280 3.483 -0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.458 4.117 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.104 4.962 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.894 6.492 -2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.673 6.458 -0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.985 5.639 -1.638 1.00 0.00 H new ATOM 129 N LEU A 37 0.321 -0.164 -1.830 1.00 0.00 N ATOM 130 CA LEU A 37 1.111 -0.296 -3.059 1.00 0.00 C ATOM 131 C LEU A 37 0.700 -1.242 -4.242 1.00 0.00 C ATOM 132 O LEU A 37 0.600 -0.766 -5.373 1.00 0.00 O ATOM 133 CB LEU A 37 2.594 -0.983 -2.591 1.00 0.00 C ATOM 134 CG LEU A 37 2.802 -2.532 -1.995 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.758 -2.468 -0.807 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.510 -3.252 -1.509 1.00 0.00 C ATOM 0 H LEU A 37 0.696 -0.610 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 37 1.032 0.716 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.243 -0.911 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.004 -0.316 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 37 3.178 -3.112 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.906 -3.470 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.716 -2.063 -1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.336 -1.825 -0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.764 -4.247 -1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.053 -2.676 -0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.807 -3.338 -2.338 1.00 0.00 H new ATOM 148 N MET A 38 0.427 -2.556 -4.073 1.00 0.00 N ATOM 149 CA MET A 38 -0.284 -3.479 -4.932 1.00 0.00 C ATOM 150 C MET A 38 -1.823 -3.408 -4.916 1.00 0.00 C ATOM 151 O MET A 38 -2.468 -3.288 -5.960 1.00 0.00 O ATOM 152 CB MET A 38 0.165 -4.955 -4.531 1.00 0.00 C ATOM 153 CG MET A 38 0.027 -5.999 -5.658 1.00 0.00 C ATOM 154 SD MET A 38 0.605 -7.693 -5.151 1.00 0.00 S ATOM 155 CE MET A 38 2.416 -7.560 -4.790 1.00 0.00 C ATOM 0 H MET A 38 0.745 -3.031 -3.228 1.00 0.00 H new ATOM 0 HA MET A 38 -0.015 -3.191 -5.948 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.205 -4.928 -4.205 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.429 -5.281 -3.677 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.016 -6.055 -5.969 1.00 0.00 H new ATOM 0 HG3 MET A 38 0.601 -5.669 -6.524 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.799 -8.535 -4.487 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.942 -7.225 -5.684 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.575 -6.842 -3.985 1.00 0.00 H new ATOM 165 N GLU A 39 -2.438 -3.469 -3.715 1.00 0.00 N ATOM 166 CA GLU A 39 -3.839 -3.572 -3.414 1.00 0.00 C ATOM 167 C GLU A 39 -4.585 -2.216 -3.643 1.00 0.00 C ATOM 168 O GLU A 39 -5.651 -2.294 -4.266 1.00 0.00 O ATOM 169 CB GLU A 39 -4.213 -4.492 -2.149 1.00 0.00 C ATOM 170 CG GLU A 39 -3.104 -5.481 -1.607 1.00 0.00 C ATOM 171 CD GLU A 39 -1.714 -4.941 -1.217 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.509 -3.705 -1.206 1.00 0.00 O ATOM 173 OE2 GLU A 39 -0.830 -5.791 -0.921 1.00 0.00 O ATOM 0 H GLU A 39 -1.886 -3.443 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.303 -4.211 -4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.505 -3.834 -1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.090 -5.083 -2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.516 -5.980 -0.730 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.953 -6.247 -2.368 1.00 0.00 H new ATOM 181 N ILE A 40 -4.135 -0.952 -3.223 1.00 0.00 N ATOM 182 CA ILE A 40 -5.001 0.238 -3.484 1.00 0.00 C ATOM 183 C ILE A 40 -4.970 0.710 -4.927 1.00 0.00 C ATOM 184 O ILE A 40 -5.992 0.803 -5.608 1.00 0.00 O ATOM 185 CB ILE A 40 -4.854 1.459 -2.536 1.00 0.00 C ATOM 186 CG1 ILE A 40 -4.634 1.060 -1.054 1.00 0.00 C ATOM 187 CG2 ILE A 40 -6.255 2.093 -2.570 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.707 2.129 0.070 1.00 0.00 C ATOM 0 H ILE A 40 -3.253 -0.765 -2.746 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.978 -0.186 -3.252 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.012 2.075 -2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.369 0.292 -0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.652 0.592 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.271 2.975 -1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.498 2.383 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.990 1.371 -2.213 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.526 1.655 1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.951 2.894 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.695 2.589 0.071 1.00 0.00 H new ATOM 200 N ILE A 41 -3.753 0.864 -5.462 1.00 0.00 N ATOM 201 CA ILE A 41 -3.375 0.712 -6.892 1.00 0.00 C ATOM 202 C ILE A 41 -3.783 -0.765 -7.364 1.00 0.00 C ATOM 203 O ILE A 41 -3.350 -1.239 -8.417 1.00 0.00 O ATOM 204 CB ILE A 41 -1.845 1.036 -7.178 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.225 1.974 -6.026 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.734 1.707 -8.609 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.262 2.351 -6.152 1.00 0.00 C ATOM 0 H ILE A 41 -2.951 1.113 -4.883 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.920 1.452 -7.478 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.263 0.115 -7.169 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.806 2.896 -5.992 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.367 1.472 -5.069 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.690 1.937 -8.823 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.117 1.020 -9.364 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.319 2.627 -8.626 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.549 2.984 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.869 1.445 -6.148 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.423 2.891 -7.085 1.00 0.00 H new