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 HZ3 : 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= -0.184 (180deg=-0.184) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.376 F(o=-2.5!,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 5.706 1.055 8.586 1.00 0.00 N ATOM 5 CA GLU A 30 5.121 0.990 7.252 1.00 0.00 C ATOM 6 C GLU A 30 3.821 1.652 6.825 1.00 0.00 C ATOM 7 O GLU A 30 3.853 2.279 5.770 1.00 0.00 O ATOM 8 CB GLU A 30 5.047 -0.502 6.757 1.00 0.00 C ATOM 9 CG GLU A 30 4.829 -0.689 5.210 1.00 0.00 C ATOM 10 CD GLU A 30 5.984 -0.372 4.299 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.947 -0.747 3.129 1.00 0.00 O ATOM 0 HA GLU A 30 5.843 1.664 6.792 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.970 -1.007 7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.235 -1.002 7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.538 -1.725 5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.986 -0.066 4.912 1.00 0.00 H new ATOM 19 N ALA A 31 2.667 1.565 7.531 1.00 0.00 N ATOM 20 CA ALA A 31 1.387 1.117 6.930 1.00 0.00 C ATOM 21 C ALA A 31 0.923 1.854 5.637 1.00 0.00 C ATOM 22 O ALA A 31 0.225 1.225 4.853 1.00 0.00 O ATOM 23 CB ALA A 31 0.232 1.068 7.969 1.00 0.00 C ATOM 0 H ALA A 31 2.597 1.800 8.521 1.00 0.00 H new ATOM 0 HA ALA A 31 1.629 0.107 6.598 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.683 0.734 7.480 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.491 0.373 8.768 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.078 2.062 8.389 1.00 0.00 H new ATOM 29 N HIS A 32 1.264 3.158 5.365 1.00 0.00 N ATOM 30 CA HIS A 32 1.077 3.828 4.039 1.00 0.00 C ATOM 31 C HIS A 32 1.958 3.332 2.896 1.00 0.00 C ATOM 32 O HIS A 32 1.367 3.015 1.873 1.00 0.00 O ATOM 33 CB HIS A 32 1.154 5.393 4.173 1.00 0.00 C ATOM 34 CG HIS A 32 0.215 6.188 3.286 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.426 6.394 1.942 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.914 6.865 3.615 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.547 7.172 1.470 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.369 7.470 2.468 1.00 0.00 N ATOM 0 H HIS A 32 1.678 3.772 6.066 1.00 0.00 H new ATOM 0 HA HIS A 32 0.071 3.530 3.742 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.952 5.658 5.211 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.176 5.705 3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.369 6.918 4.593 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.649 7.504 0.447 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.203 8.053 2.396 1.00 0.00 H new ATOM 47 N LYS A 33 3.314 3.174 2.983 1.00 0.00 N ATOM 48 CA LYS A 33 4.134 2.604 1.844 1.00 0.00 C ATOM 49 C LYS A 33 3.742 1.193 1.446 1.00 0.00 C ATOM 50 O LYS A 33 3.687 0.930 0.244 1.00 0.00 O ATOM 51 CB LYS A 33 5.733 2.561 1.924 1.00 0.00 C ATOM 52 CG LYS A 33 6.396 3.192 3.296 1.00 0.00 C ATOM 53 CD LYS A 33 7.669 2.666 4.203 1.00 0.00 C ATOM 54 CE LYS A 33 7.926 1.102 4.068 1.00 0.00 C ATOM 55 NZ LYS A 33 6.975 0.362 4.804 1.00 0.00 N ATOM 0 H LYS A 33 3.861 3.424 3.807 1.00 0.00 H new ATOM 0 HA LYS A 33 3.869 3.378 1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.056 1.524 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.136 3.099 1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.657 4.216 3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.565 3.249 3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.568 3.203 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.487 2.909 5.250 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.882 0.813 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.929 0.864 4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.168 -0.654 4.697 1.00 0.00 H new ATOM 69 N ASN A 34 3.509 0.231 2.384 1.00 0.00 N ATOM 70 CA ASN A 34 2.413 -0.738 2.089 1.00 0.00 C ATOM 71 C ASN A 34 0.849 -0.550 1.863 1.00 0.00 C ATOM 72 O ASN A 34 0.563 -1.069 0.784 1.00 0.00 O ATOM 73 CB ASN A 34 2.516 -2.023 3.029 1.00 0.00 C ATOM 74 CG ASN A 34 2.027 -3.379 2.449 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.712 -3.436 2.170 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.777 -4.337 2.269 1.00 0.00 N flip ATOM 0 H ASN A 34 4.008 0.108 3.265 1.00 0.00 H new ATOM 0 HA ASN A 34 2.711 -0.676 1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.559 -2.140 3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.948 -1.821 3.937 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.769 -4.257 2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.407 -5.211 1.897 1.00 0.00 H new ATOM 83 N ARG A 35 -0.235 0.075 2.558 1.00 0.00 N ATOM 84 CA ARG A 35 -1.621 0.022 2.005 1.00 0.00 C ATOM 85 C ARG A 35 -1.823 0.667 0.672 1.00 0.00 C ATOM 86 O ARG A 35 -2.739 0.231 -0.017 1.00 0.00 O ATOM 87 CB ARG A 35 -2.995 -0.278 2.826 1.00 0.00 C ATOM 88 CG ARG A 35 -3.503 -1.759 2.290 1.00 0.00 C ATOM 89 CD ARG A 35 -2.927 -3.306 2.448 1.00 0.00 C ATOM 90 NE ARG A 35 -4.062 -4.061 3.096 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.469 -5.293 2.732 1.00 0.00 C ATOM 92 NH1 ARG A 35 -3.880 -5.984 1.758 1.00 0.00 N ATOM 93 NH2 ARG A 35 -5.503 -5.851 3.372 1.00 0.00 N ATOM 0 H ARG A 35 -0.143 0.578 3.440 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.429 -1.049 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.818 -0.288 3.901 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.745 0.489 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.522 -1.829 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.575 -1.626 1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.666 -3.734 1.480 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.027 -3.335 3.063 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.556 -3.606 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.088 -5.583 1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.221 -6.914 1.515 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.971 -5.345 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.823 -6.783 3.108 1.00 0.00 H new ATOM 107 N LYS A 36 -1.004 1.684 0.260 1.00 0.00 N ATOM 108 CA LYS A 36 -1.042 1.866 -1.216 1.00 0.00 C ATOM 109 C LYS A 36 -0.755 0.600 -2.148 1.00 0.00 C ATOM 110 O LYS A 36 -1.572 0.324 -3.039 1.00 0.00 O ATOM 111 CB LYS A 36 0.125 2.837 -1.650 1.00 0.00 C ATOM 112 CG LYS A 36 1.513 2.705 -0.962 1.00 0.00 C ATOM 113 CD LYS A 36 2.731 2.920 -1.923 1.00 0.00 C ATOM 114 CE LYS A 36 2.782 4.314 -2.613 1.00 0.00 C ATOM 115 NZ LYS A 36 4.016 4.499 -3.453 1.00 0.00 N ATOM 0 H LYS A 36 -0.407 2.294 0.819 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.072 2.193 -1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.276 2.711 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.223 3.858 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.573 3.430 -0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.590 1.715 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.652 2.777 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.708 2.150 -2.694 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.899 4.438 -3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.745 5.094 -1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.000 5.443 -3.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.861 4.409 -2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.041 3.773 -4.198 1.00 0.00 H new ATOM 129 N LEU A 37 0.381 -0.163 -1.973 1.00 0.00 N ATOM 130 CA LEU A 37 1.127 -0.461 -3.214 1.00 0.00 C ATOM 131 C LEU A 37 0.744 -1.506 -4.311 1.00 0.00 C ATOM 132 O LEU A 37 0.647 -1.098 -5.473 1.00 0.00 O ATOM 133 CB LEU A 37 2.624 -1.112 -2.720 1.00 0.00 C ATOM 134 CG LEU A 37 2.887 -2.543 -1.896 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.783 -2.329 -0.656 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.624 -3.321 -1.430 1.00 0.00 C ATOM 0 H LEU A 37 0.751 -0.534 -1.098 1.00 0.00 H new ATOM 0 HA LEU A 37 0.981 0.504 -3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.217 -1.192 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.085 -0.338 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 37 3.372 -3.158 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.932 -3.281 -0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.748 -1.930 -0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.302 -1.625 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.928 -4.229 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.039 -2.695 -0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.019 -3.585 -2.297 1.00 0.00 H new ATOM 148 N MET A 38 0.500 -2.819 -4.056 1.00 0.00 N ATOM 149 CA MET A 38 -0.155 -3.802 -4.911 1.00 0.00 C ATOM 150 C MET A 38 -1.686 -3.844 -5.001 1.00 0.00 C ATOM 151 O MET A 38 -2.269 -3.790 -6.087 1.00 0.00 O ATOM 152 CB MET A 38 0.376 -5.260 -4.519 1.00 0.00 C ATOM 153 CG MET A 38 0.402 -6.262 -5.698 1.00 0.00 C ATOM 154 SD MET A 38 1.617 -5.833 -7.044 1.00 0.00 S ATOM 155 CE MET A 38 3.293 -5.829 -6.261 1.00 0.00 C ATOM 0 H MET A 38 0.786 -3.235 -3.170 1.00 0.00 H new ATOM 0 HA MET A 38 0.125 -3.461 -5.908 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.382 -5.170 -4.110 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.255 -5.664 -3.727 1.00 0.00 H new ATOM 0 HG2 MET A 38 0.641 -7.253 -5.312 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.596 -6.321 -6.131 1.00 0.00 H new ATOM 0 HE1 MET A 38 4.044 -5.582 -7.011 1.00 0.00 H new ATOM 0 HE2 MET A 38 3.320 -5.087 -5.463 1.00 0.00 H new ATOM 0 HE3 MET A 38 3.504 -6.815 -5.847 1.00 0.00 H new ATOM 165 N GLU A 39 -2.350 -3.939 -3.824 1.00 0.00 N ATOM 166 CA GLU A 39 -3.765 -4.137 -3.600 1.00 0.00 C ATOM 167 C GLU A 39 -4.601 -2.833 -3.827 1.00 0.00 C ATOM 168 O GLU A 39 -5.620 -2.910 -4.522 1.00 0.00 O ATOM 169 CB GLU A 39 -4.113 -5.132 -2.376 1.00 0.00 C ATOM 170 CG GLU A 39 -2.874 -5.789 -1.661 1.00 0.00 C ATOM 171 CD GLU A 39 -1.968 -4.894 -0.799 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.498 -3.834 -1.270 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.725 -5.290 0.377 1.00 0.00 O ATOM 0 H GLU A 39 -1.845 -3.870 -2.941 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.166 -4.757 -4.402 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.687 -4.578 -1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.758 -5.927 -2.750 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.245 -6.594 -1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.252 -6.249 -2.429 1.00 0.00 H new ATOM 181 N ILE A 40 -4.229 -1.614 -3.256 1.00 0.00 N ATOM 182 CA ILE A 40 -5.122 -0.431 -3.249 1.00 0.00 C ATOM 183 C ILE A 40 -5.215 0.347 -4.565 1.00 0.00 C ATOM 184 O ILE A 40 -6.310 0.745 -4.980 1.00 0.00 O ATOM 185 CB ILE A 40 -4.902 0.378 -1.977 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.399 -0.514 -0.721 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.707 1.707 -1.993 1.00 0.00 C ATOM 188 CD1 ILE A 40 -6.949 -0.711 -0.586 1.00 0.00 C ATOM 0 H ILE A 40 -3.326 -1.454 -2.809 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.150 -0.792 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.843 0.626 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.933 -1.497 -0.792 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.031 -0.052 0.195 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.523 2.255 -1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.392 2.313 -2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.771 1.487 -2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.163 -1.324 0.290 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.431 0.260 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.332 -1.207 -1.478 1.00 0.00 H new ATOM 200 N ILE A 41 -4.056 0.568 -5.243 1.00 0.00 N ATOM 201 CA ILE A 41 -3.971 1.284 -6.570 1.00 0.00 C ATOM 202 C ILE A 41 -4.885 0.587 -7.680 1.00 0.00 C ATOM 203 O ILE A 41 -5.130 1.127 -8.764 1.00 0.00 O ATOM 204 CB ILE A 41 -2.483 1.568 -7.016 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.704 2.389 -5.924 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.398 2.291 -8.404 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.169 2.409 -6.055 1.00 0.00 C ATOM 0 H ILE A 41 -3.148 0.259 -4.895 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.398 2.278 -6.436 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.007 0.594 -7.127 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.063 3.418 -5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.959 1.985 -4.944 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.353 2.462 -8.662 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.863 1.668 -9.168 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.919 3.247 -8.349 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.257 3.005 -5.248 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.215 1.390 -5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.109 2.846 -7.014 1.00 0.00 H new