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= -0.345 (180deg=-0.345) USER MOD Single : A 34 ASN : amide:sc= -7.28! K(o=-7.3!,f=-0.97) 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 5.276 2.383 7.624 1.00 0.00 N ATOM 5 CA GLU A 30 5.238 1.174 6.791 1.00 0.00 C ATOM 6 C GLU A 30 3.844 0.599 6.481 1.00 0.00 C ATOM 7 O GLU A 30 3.663 0.075 5.390 1.00 0.00 O ATOM 8 CB GLU A 30 6.279 0.093 7.205 1.00 0.00 C ATOM 9 CG GLU A 30 6.612 -0.982 6.106 1.00 0.00 C ATOM 10 CD GLU A 30 7.272 -0.662 4.763 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.345 -1.549 3.920 1.00 0.00 O ATOM 0 HA GLU A 30 5.562 1.550 5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.204 0.594 7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.909 -0.422 8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.250 -1.722 6.589 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.670 -1.478 5.871 1.00 0.00 H new ATOM 19 N ALA A 31 2.829 0.720 7.390 1.00 0.00 N ATOM 20 CA ALA A 31 1.412 0.420 7.113 1.00 0.00 C ATOM 21 C ALA A 31 0.838 1.249 5.891 1.00 0.00 C ATOM 22 O ALA A 31 -0.034 0.753 5.200 1.00 0.00 O ATOM 23 CB ALA A 31 0.528 0.668 8.337 1.00 0.00 C ATOM 0 H ALA A 31 2.989 1.035 8.347 1.00 0.00 H new ATOM 0 HA ALA A 31 1.387 -0.639 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.508 0.435 8.091 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.858 0.032 9.159 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.604 1.714 8.635 1.00 0.00 H new ATOM 29 N HIS A 32 1.272 2.534 5.604 1.00 0.00 N ATOM 30 CA HIS A 32 1.120 3.342 4.321 1.00 0.00 C ATOM 31 C HIS A 32 1.917 3.032 3.045 1.00 0.00 C ATOM 32 O HIS A 32 1.380 3.221 1.961 1.00 0.00 O ATOM 33 CB HIS A 32 1.173 4.882 4.601 1.00 0.00 C ATOM 34 CG HIS A 32 0.231 5.344 5.693 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.664 5.637 6.964 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.109 5.549 5.677 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.380 6.006 7.700 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.467 5.956 6.941 1.00 0.00 N ATOM 0 H HIS A 32 1.773 3.072 6.311 1.00 0.00 H new ATOM 0 HA HIS A 32 0.138 2.964 4.035 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.192 5.156 4.875 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.936 5.416 3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.769 5.418 4.833 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.348 6.297 8.740 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.414 6.182 7.245 1.00 0.00 H new ATOM 47 N LYS A 33 3.171 2.560 3.124 1.00 0.00 N ATOM 48 CA LYS A 33 4.023 1.917 2.080 1.00 0.00 C ATOM 49 C LYS A 33 3.470 0.517 1.725 1.00 0.00 C ATOM 50 O LYS A 33 3.461 0.119 0.564 1.00 0.00 O ATOM 51 CB LYS A 33 5.593 1.785 2.393 1.00 0.00 C ATOM 52 CG LYS A 33 6.288 2.960 3.293 1.00 0.00 C ATOM 53 CD LYS A 33 7.184 2.977 4.690 1.00 0.00 C ATOM 54 CE LYS A 33 8.107 1.745 5.021 1.00 0.00 C ATOM 55 NZ LYS A 33 7.788 0.508 4.370 1.00 0.00 N ATOM 0 H LYS A 33 3.677 2.620 4.008 1.00 0.00 H new ATOM 0 HA LYS A 33 3.961 2.616 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.756 0.834 2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.122 1.734 1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.927 3.479 2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.457 3.627 3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.817 3.864 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.492 3.103 5.523 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.133 2.010 4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.080 1.579 6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.464 -0.225 4.667 1.00 0.00 H new ATOM 69 N ASN A 34 3.026 -0.305 2.707 1.00 0.00 N ATOM 70 CA ASN A 34 1.850 -1.173 2.737 1.00 0.00 C ATOM 71 C ASN A 34 0.253 -1.248 2.658 1.00 0.00 C ATOM 72 O ASN A 34 -0.090 -2.345 2.196 1.00 0.00 O ATOM 73 CB ASN A 34 2.442 -2.321 3.617 1.00 0.00 C ATOM 74 CG ASN A 34 3.663 -3.108 3.061 1.00 0.00 C ATOM 75 OD1 ASN A 34 4.556 -3.456 3.832 1.00 0.00 O ATOM 76 ND2 ASN A 34 3.736 -3.383 1.727 1.00 0.00 N ATOM 0 H ASN A 34 3.545 -0.375 3.582 1.00 0.00 H new ATOM 0 HA ASN A 34 1.489 -0.807 1.776 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.729 -1.892 4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.644 -3.037 3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.541 -3.885 1.353 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.985 -3.086 1.103 1.00 0.00 H new ATOM 83 N ARG A 35 -0.823 -0.375 3.002 1.00 0.00 N ATOM 84 CA ARG A 35 -2.055 -0.361 2.185 1.00 0.00 C ATOM 85 C ARG A 35 -1.961 0.256 0.810 1.00 0.00 C ATOM 86 O ARG A 35 -2.755 -0.174 -0.035 1.00 0.00 O ATOM 87 CB ARG A 35 -3.534 -0.615 2.833 1.00 0.00 C ATOM 88 CG ARG A 35 -4.391 -1.603 1.846 1.00 0.00 C ATOM 89 CD ARG A 35 -3.798 -3.049 1.382 1.00 0.00 C ATOM 90 NE ARG A 35 -3.723 -3.849 2.666 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.740 -4.514 3.249 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.966 -4.570 2.724 1.00 0.00 N ATOM 93 NH2 ARG A 35 -4.524 -5.148 4.408 1.00 0.00 N ATOM 0 H ARG A 35 -0.820 0.268 3.794 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.014 -1.437 2.015 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.439 -1.063 3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.056 0.333 2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.346 -1.792 2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.604 -1.039 0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.448 -3.530 0.651 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.817 -2.947 0.918 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.817 -3.888 3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.166 -4.096 1.843 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.703 -5.087 3.204 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.599 -5.124 4.838 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.284 -5.655 4.861 1.00 0.00 H new ATOM 107 N LYS A 36 -1.021 1.224 0.487 1.00 0.00 N ATOM 108 CA LYS A 36 -0.978 1.544 -0.967 1.00 0.00 C ATOM 109 C LYS A 36 -0.811 0.335 -1.990 1.00 0.00 C ATOM 110 O LYS A 36 -1.599 0.172 -2.921 1.00 0.00 O ATOM 111 CB LYS A 36 0.290 2.425 -1.287 1.00 0.00 C ATOM 112 CG LYS A 36 1.739 2.046 -0.832 1.00 0.00 C ATOM 113 CD LYS A 36 2.786 3.162 -1.168 1.00 0.00 C ATOM 114 CE LYS A 36 2.743 3.786 -2.610 1.00 0.00 C ATOM 115 NZ LYS A 36 4.009 4.537 -2.926 1.00 0.00 N ATOM 0 H LYS A 36 -0.384 1.719 1.111 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.955 2.005 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.326 2.530 -2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.088 3.415 -0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.742 1.861 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.037 1.116 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.659 3.970 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.782 2.748 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.595 2.995 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.890 4.460 -2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.946 4.935 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.137 5.307 -2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.820 3.888 -2.873 1.00 0.00 H new ATOM 129 N LEU A 37 0.184 -0.546 -1.804 1.00 0.00 N ATOM 130 CA LEU A 37 1.167 -0.635 -2.935 1.00 0.00 C ATOM 131 C LEU A 37 0.982 -1.263 -4.366 1.00 0.00 C ATOM 132 O LEU A 37 1.200 -0.541 -5.338 1.00 0.00 O ATOM 133 CB LEU A 37 2.373 -1.674 -2.377 1.00 0.00 C ATOM 134 CG LEU A 37 2.084 -3.132 -1.673 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.595 -2.883 -0.268 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.029 -4.091 -2.259 1.00 0.00 C ATOM 0 H LEU A 37 0.338 -1.147 -0.994 1.00 0.00 H new ATOM 0 HA LEU A 37 1.231 0.435 -3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.021 -1.872 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.959 -1.101 -1.658 1.00 0.00 H new ATOM 0 HG LEU A 37 3.045 -3.627 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.396 -3.836 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.357 -2.340 0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.679 -2.293 -0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.986 -4.998 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.053 -3.605 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.301 -4.349 -3.283 1.00 0.00 H new ATOM 148 N MET A 38 0.561 -2.517 -4.632 1.00 0.00 N ATOM 149 CA MET A 38 -0.388 -3.029 -5.615 1.00 0.00 C ATOM 150 C MET A 38 -1.840 -2.817 -5.183 1.00 0.00 C ATOM 151 O MET A 38 -2.689 -2.305 -5.917 1.00 0.00 O ATOM 152 CB MET A 38 -0.061 -4.545 -5.921 1.00 0.00 C ATOM 153 CG MET A 38 -0.850 -5.345 -7.011 1.00 0.00 C ATOM 154 SD MET A 38 -2.628 -5.741 -6.606 1.00 0.00 S ATOM 155 CE MET A 38 -2.597 -6.869 -5.142 1.00 0.00 C ATOM 0 H MET A 38 0.936 -3.289 -4.082 1.00 0.00 H new ATOM 0 HA MET A 38 -0.277 -2.460 -6.538 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.993 -4.594 -6.193 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.174 -5.090 -4.984 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.828 -4.775 -7.940 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.324 -6.281 -7.199 1.00 0.00 H new ATOM 0 HE1 MET A 38 -3.618 -7.132 -4.864 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.044 -7.775 -5.392 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.111 -6.367 -4.306 1.00 0.00 H new ATOM 165 N GLU A 39 -2.089 -3.247 -3.922 1.00 0.00 N ATOM 166 CA GLU A 39 -3.351 -3.637 -3.314 1.00 0.00 C ATOM 167 C GLU A 39 -4.413 -2.483 -3.270 1.00 0.00 C ATOM 168 O GLU A 39 -5.559 -2.765 -3.628 1.00 0.00 O ATOM 169 CB GLU A 39 -3.344 -4.771 -2.167 1.00 0.00 C ATOM 170 CG GLU A 39 -1.963 -5.197 -1.564 1.00 0.00 C ATOM 171 CD GLU A 39 -1.927 -6.656 -1.089 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.204 -7.462 -1.731 1.00 0.00 O ATOM 173 OE2 GLU A 39 -2.607 -6.994 -0.086 1.00 0.00 O ATOM 0 H GLU A 39 -1.324 -3.332 -3.252 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.793 -4.318 -4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.973 -4.422 -1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.819 -5.663 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.186 -5.048 -2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.725 -4.544 -0.725 1.00 0.00 H new ATOM 181 N ILE A 40 -4.117 -1.179 -2.885 1.00 0.00 N ATOM 182 CA ILE A 40 -4.975 -0.006 -3.197 1.00 0.00 C ATOM 183 C ILE A 40 -4.858 0.467 -4.672 1.00 0.00 C ATOM 184 O ILE A 40 -5.897 0.716 -5.292 1.00 0.00 O ATOM 185 CB ILE A 40 -4.711 1.076 -2.130 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.695 0.834 -0.898 1.00 0.00 C ATOM 187 CG2 ILE A 40 -4.887 2.527 -2.637 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.414 1.625 0.399 1.00 0.00 C ATOM 0 H ILE A 40 -3.280 -0.937 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.027 -0.283 -3.136 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.664 0.978 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.708 1.070 -1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.677 -0.229 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.683 3.224 -1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.193 2.713 -3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.909 2.668 -2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.157 1.364 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.420 1.376 0.769 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.466 2.694 0.192 1.00 0.00 H new ATOM 200 N ILE A 41 -3.621 0.608 -5.271 1.00 0.00 N ATOM 201 CA ILE A 41 -3.408 1.196 -6.658 1.00 0.00 C ATOM 202 C ILE A 41 -4.291 0.403 -7.711 1.00 0.00 C ATOM 203 O ILE A 41 -4.769 0.938 -8.715 1.00 0.00 O ATOM 204 CB ILE A 41 -1.907 1.268 -7.144 1.00 0.00 C ATOM 205 CG1 ILE A 41 -0.971 2.249 -6.385 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.772 1.567 -8.683 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.808 2.206 -4.869 1.00 0.00 C ATOM 0 H ILE A 41 -2.753 0.323 -4.817 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.722 2.237 -6.584 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.566 0.260 -6.908 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.025 2.125 -6.811 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.302 3.256 -6.636 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.717 1.604 -8.955 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.266 0.779 -9.251 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.239 2.525 -8.910 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.107 2.980 -4.556 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.774 2.378 -4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.426 1.229 -4.572 1.00 0.00 H new