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= -0.71 (180deg=-0.71) USER MOD Single : A 34 ASN : amide:sc= -5.65! K(o=-5.7!,f=-0.47) 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 5.216 1.948 7.873 1.00 0.00 N ATOM 5 CA GLU A 30 4.937 0.964 6.796 1.00 0.00 C ATOM 6 C GLU A 30 3.476 0.785 6.384 1.00 0.00 C ATOM 7 O GLU A 30 3.235 0.570 5.205 1.00 0.00 O ATOM 8 CB GLU A 30 5.674 -0.421 6.812 1.00 0.00 C ATOM 9 CG GLU A 30 5.542 -1.296 5.498 1.00 0.00 C ATOM 10 CD GLU A 30 6.128 -0.831 4.166 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.778 -1.416 3.149 1.00 0.00 O ATOM 0 HA GLU A 30 5.439 1.532 6.012 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.733 -0.244 7.001 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.293 -1.003 7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.987 -2.267 5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.477 -1.463 5.334 1.00 0.00 H new ATOM 19 N ALA A 31 2.454 0.891 7.276 1.00 0.00 N ATOM 20 CA ALA A 31 1.048 0.679 6.899 1.00 0.00 C ATOM 21 C ALA A 31 0.537 1.569 5.731 1.00 0.00 C ATOM 22 O ALA A 31 -0.359 1.141 5.011 1.00 0.00 O ATOM 23 CB ALA A 31 0.083 0.690 8.091 1.00 0.00 C ATOM 0 H ALA A 31 2.588 1.123 8.260 1.00 0.00 H new ATOM 0 HA ALA A 31 1.051 -0.336 6.503 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.935 0.528 7.737 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.356 -0.103 8.787 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.142 1.653 8.598 1.00 0.00 H new ATOM 29 N HIS A 32 1.069 2.818 5.519 1.00 0.00 N ATOM 30 CA HIS A 32 1.026 3.553 4.211 1.00 0.00 C ATOM 31 C HIS A 32 1.946 3.096 3.079 1.00 0.00 C ATOM 32 O HIS A 32 1.412 2.922 1.990 1.00 0.00 O ATOM 33 CB HIS A 32 1.020 5.117 4.320 1.00 0.00 C ATOM 34 CG HIS A 32 0.002 5.630 5.312 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.350 5.569 5.070 1.00 0.00 N ATOM 36 CD2 HIS A 32 0.158 6.144 6.555 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.997 6.029 6.136 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.103 6.381 7.049 1.00 0.00 N ATOM 0 H HIS A 32 1.541 3.343 6.255 1.00 0.00 H new ATOM 0 HA HIS A 32 0.036 3.223 3.895 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.012 5.460 4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.812 5.544 3.339 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.093 6.332 7.061 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.069 6.103 6.241 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.316 6.766 7.969 1.00 0.00 H new ATOM 47 N LYS A 33 3.282 2.858 3.239 1.00 0.00 N ATOM 48 CA LYS A 33 4.133 2.307 2.114 1.00 0.00 C ATOM 49 C LYS A 33 3.818 0.893 1.663 1.00 0.00 C ATOM 50 O LYS A 33 3.934 0.615 0.464 1.00 0.00 O ATOM 51 CB LYS A 33 5.714 2.466 2.116 1.00 0.00 C ATOM 52 CG LYS A 33 6.354 3.213 3.417 1.00 0.00 C ATOM 53 CD LYS A 33 7.238 2.624 4.690 1.00 0.00 C ATOM 54 CE LYS A 33 7.758 1.083 4.696 1.00 0.00 C ATOM 55 NZ LYS A 33 6.982 0.165 3.924 1.00 0.00 N ATOM 0 H LYS A 33 3.791 3.030 4.106 1.00 0.00 H new ATOM 0 HA LYS A 33 3.774 3.051 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.159 1.474 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.005 3.020 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.983 3.996 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.504 3.707 3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.117 3.260 4.791 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.638 2.764 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.784 1.063 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.783 0.731 5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.397 -0.786 3.995 1.00 0.00 H new ATOM 69 N ASN A 34 3.442 -0.052 2.555 1.00 0.00 N ATOM 70 CA ASN A 34 2.311 -0.925 2.215 1.00 0.00 C ATOM 71 C ASN A 34 0.742 -0.711 1.994 1.00 0.00 C ATOM 72 O ASN A 34 0.458 -1.201 0.897 1.00 0.00 O ATOM 73 CB ASN A 34 2.459 -2.178 3.155 1.00 0.00 C ATOM 74 CG ASN A 34 1.875 -3.515 2.645 1.00 0.00 C ATOM 75 OD1 ASN A 34 2.515 -4.512 2.323 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.540 -3.480 2.604 1.00 0.00 N ATOM 0 H ASN A 34 3.879 -0.220 3.461 1.00 0.00 H new ATOM 0 HA ASN A 34 2.492 -0.820 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.520 -2.327 3.355 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.985 -1.944 4.108 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.018 -4.301 2.297 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.043 -2.633 2.880 1.00 0.00 H new ATOM 83 N ARG A 35 -0.353 -0.112 2.708 1.00 0.00 N ATOM 84 CA ARG A 35 -1.733 -0.185 2.120 1.00 0.00 C ATOM 85 C ARG A 35 -1.873 0.432 0.751 1.00 0.00 C ATOM 86 O ARG A 35 -2.717 -0.029 -0.006 1.00 0.00 O ATOM 87 CB ARG A 35 -3.117 -0.423 2.892 1.00 0.00 C ATOM 88 CG ARG A 35 -4.034 -1.578 2.146 1.00 0.00 C ATOM 89 CD ARG A 35 -3.442 -2.789 1.205 1.00 0.00 C ATOM 90 NE ARG A 35 -2.396 -3.591 1.889 1.00 0.00 N ATOM 91 CZ ARG A 35 -2.552 -4.573 2.778 1.00 0.00 C ATOM 92 NH1 ARG A 35 -3.468 -4.608 3.738 1.00 0.00 N ATOM 93 NH2 ARG A 35 -1.682 -5.564 2.617 1.00 0.00 N ATOM 0 H ARG A 35 -0.279 0.372 3.603 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.602 -1.260 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.915 -0.725 3.920 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.675 0.512 2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.604 -2.065 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.748 -1.038 1.525 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.260 -3.445 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.027 -2.363 0.291 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.432 -3.361 1.647 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.129 -3.838 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.511 -5.405 4.374 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.989 -5.518 1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.707 -6.371 3.241 1.00 0.00 H new ATOM 107 N LYS A 36 -1.038 1.442 0.367 1.00 0.00 N ATOM 108 CA LYS A 36 -1.028 1.721 -1.088 1.00 0.00 C ATOM 109 C LYS A 36 -0.750 0.516 -2.084 1.00 0.00 C ATOM 110 O LYS A 36 -1.528 0.327 -3.035 1.00 0.00 O ATOM 111 CB LYS A 36 0.185 2.667 -1.406 1.00 0.00 C ATOM 112 CG LYS A 36 1.599 2.330 -0.846 1.00 0.00 C ATOM 113 CD LYS A 36 2.502 3.603 -0.814 1.00 0.00 C ATOM 114 CE LYS A 36 2.531 4.479 -2.105 1.00 0.00 C ATOM 115 NZ LYS A 36 3.424 5.681 -1.960 1.00 0.00 N ATOM 0 H LYS A 36 -0.436 2.010 0.963 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.040 2.092 -1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.272 2.730 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.077 3.663 -1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.508 1.918 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.066 1.563 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.175 4.231 0.015 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.522 3.290 -0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.874 3.874 -2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.519 4.808 -2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.411 6.232 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.083 6.274 -1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.396 5.369 -1.761 1.00 0.00 H new ATOM 129 N LEU A 37 0.359 -0.278 -1.891 1.00 0.00 N ATOM 130 CA LEU A 37 1.224 -0.418 -3.077 1.00 0.00 C ATOM 131 C LEU A 37 0.916 -1.294 -4.339 1.00 0.00 C ATOM 132 O LEU A 37 0.930 -0.755 -5.445 1.00 0.00 O ATOM 133 CB LEU A 37 2.621 -1.217 -2.536 1.00 0.00 C ATOM 134 CG LEU A 37 2.676 -2.791 -1.970 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.571 -2.831 -0.732 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.303 -3.420 -1.577 1.00 0.00 C ATOM 0 H LEU A 37 0.636 -0.765 -1.039 1.00 0.00 H new ATOM 0 HA LEU A 37 1.180 0.613 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.329 -1.173 -3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.027 -0.598 -1.736 1.00 0.00 H new ATOM 0 HG LEU A 37 3.053 -3.381 -2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.618 -3.851 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.574 -2.496 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.160 -2.175 0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.458 -4.440 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.845 -2.828 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.646 -3.432 -2.447 1.00 0.00 H new ATOM 148 N MET A 38 0.612 -2.612 -4.283 1.00 0.00 N ATOM 149 CA MET A 38 -0.197 -3.438 -5.148 1.00 0.00 C ATOM 150 C MET A 38 -1.727 -3.371 -4.995 1.00 0.00 C ATOM 151 O MET A 38 -2.446 -3.132 -5.970 1.00 0.00 O ATOM 152 CB MET A 38 0.268 -4.949 -4.908 1.00 0.00 C ATOM 153 CG MET A 38 0.026 -5.904 -6.101 1.00 0.00 C ATOM 154 SD MET A 38 0.581 -7.648 -5.756 1.00 0.00 S ATOM 155 CE MET A 38 2.412 -7.595 -5.485 1.00 0.00 C ATOM 0 H MET A 38 0.990 -3.175 -3.521 1.00 0.00 H new ATOM 0 HA MET A 38 -0.028 -3.048 -6.152 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.331 -4.953 -4.669 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.256 -5.341 -4.036 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.036 -5.908 -6.347 1.00 0.00 H new ATOM 0 HG3 MET A 38 0.555 -5.526 -6.976 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.779 -8.601 -5.279 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.901 -7.206 -6.378 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.636 -6.947 -4.638 1.00 0.00 H new ATOM 165 N GLU A 39 -2.250 -3.561 -3.751 1.00 0.00 N ATOM 166 CA GLU A 39 -3.647 -3.812 -3.436 1.00 0.00 C ATOM 167 C GLU A 39 -4.524 -2.523 -3.543 1.00 0.00 C ATOM 168 O GLU A 39 -5.599 -2.622 -4.144 1.00 0.00 O ATOM 169 CB GLU A 39 -3.950 -4.912 -2.303 1.00 0.00 C ATOM 170 CG GLU A 39 -2.707 -5.668 -1.698 1.00 0.00 C ATOM 171 CD GLU A 39 -1.741 -4.863 -0.816 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.622 -3.636 -1.015 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.102 -5.451 0.104 1.00 0.00 O ATOM 0 H GLU A 39 -1.664 -3.538 -2.916 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.055 -4.417 -4.246 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.480 -4.422 -1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.628 -5.655 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.079 -6.507 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.135 -6.088 -2.525 1.00 0.00 H new ATOM 181 N ILE A 40 -4.139 -1.286 -3.015 1.00 0.00 N ATOM 182 CA ILE A 40 -5.024 -0.098 -3.123 1.00 0.00 C ATOM 183 C ILE A 40 -5.030 0.492 -4.541 1.00 0.00 C ATOM 184 O ILE A 40 -6.106 0.713 -5.106 1.00 0.00 O ATOM 185 CB ILE A 40 -4.791 0.944 -2.001 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.431 0.374 -0.676 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.618 2.201 -2.322 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.522 1.315 0.557 1.00 0.00 C ATOM 0 H ILE A 40 -3.255 -1.117 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.041 -0.450 -2.950 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.726 1.155 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.440 0.035 -0.912 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.860 -0.507 -0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.466 2.946 -1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.300 2.610 -3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.675 1.938 -2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.984 0.782 1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.521 1.637 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.125 2.187 0.305 1.00 0.00 H new ATOM 200 N ILE A 41 -3.844 0.692 -5.173 1.00 0.00 N ATOM 201 CA ILE A 41 -3.757 0.982 -6.659 1.00 0.00 C ATOM 202 C ILE A 41 -4.450 -0.163 -7.525 1.00 0.00 C ATOM 203 O ILE A 41 -4.696 -0.095 -8.729 1.00 0.00 O ATOM 204 CB ILE A 41 -2.282 1.240 -7.134 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.565 2.310 -6.191 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.058 1.469 -8.683 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.029 2.257 -6.134 1.00 0.00 C ATOM 0 H ILE A 41 -2.940 0.662 -4.701 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.311 1.906 -6.825 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.771 0.285 -7.008 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.860 3.306 -6.521 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.948 2.183 -5.179 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.998 1.635 -8.877 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.394 0.590 -9.233 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.627 2.340 -9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.337 3.032 -5.461 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.288 1.280 -5.769 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.378 2.421 -7.132 1.00 0.00 H new