USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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= -0.376 (180deg=-0.376) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.777 F(o=-1.8!,f=-0.78) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 173:sc= 0 (180deg=-0.0487) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.571 1.597 8.548 1.00 0.00 N ATOM 5 CA GLU A 30 5.162 0.764 7.423 1.00 0.00 C ATOM 6 C GLU A 30 3.785 0.819 6.770 1.00 0.00 C ATOM 7 O GLU A 30 3.751 0.649 5.550 1.00 0.00 O ATOM 8 CB GLU A 30 5.540 -0.733 7.671 1.00 0.00 C ATOM 9 CG GLU A 30 5.709 -1.665 6.417 1.00 0.00 C ATOM 10 CD GLU A 30 6.926 -1.291 5.615 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.941 -1.986 5.645 1.00 0.00 O ATOM 0 HA GLU A 30 5.738 1.293 6.664 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.475 -0.754 8.232 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.774 -1.170 8.312 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.790 -2.703 6.741 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.821 -1.596 5.788 1.00 0.00 H new ATOM 19 N ALA A 31 2.645 1.071 7.482 1.00 0.00 N ATOM 20 CA ALA A 31 1.277 0.790 6.998 1.00 0.00 C ATOM 21 C ALA A 31 1.006 1.446 5.600 1.00 0.00 C ATOM 22 O ALA A 31 0.521 0.772 4.716 1.00 0.00 O ATOM 23 CB ALA A 31 0.235 1.358 7.976 1.00 0.00 C ATOM 0 H ALA A 31 2.662 1.479 8.417 1.00 0.00 H new ATOM 0 HA ALA A 31 1.194 -0.294 6.918 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.767 1.143 7.605 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.366 0.898 8.955 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.366 2.437 8.062 1.00 0.00 H new ATOM 29 N HIS A 32 1.341 2.746 5.327 1.00 0.00 N ATOM 30 CA HIS A 32 1.272 3.506 4.031 1.00 0.00 C ATOM 31 C HIS A 32 2.273 3.228 2.928 1.00 0.00 C ATOM 32 O HIS A 32 1.940 3.472 1.795 1.00 0.00 O ATOM 33 CB HIS A 32 1.149 5.051 4.257 1.00 0.00 C ATOM 34 CG HIS A 32 -0.010 5.468 5.143 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.157 5.833 6.458 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.329 5.608 4.862 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.026 6.179 6.963 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.941 6.047 6.012 1.00 0.00 N ATOM 0 H HIS A 32 1.698 3.343 6.073 1.00 0.00 H new ATOM 0 HA HIS A 32 0.358 3.073 3.626 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.077 5.416 4.698 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.043 5.540 3.288 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.808 5.412 3.914 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.209 6.511 7.974 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.937 6.240 6.117 1.00 0.00 H new ATOM 47 N LYS A 33 3.519 2.762 3.099 1.00 0.00 N ATOM 48 CA LYS A 33 4.320 2.267 1.931 1.00 0.00 C ATOM 49 C LYS A 33 3.553 1.044 1.399 1.00 0.00 C ATOM 50 O LYS A 33 3.199 0.975 0.226 1.00 0.00 O ATOM 51 CB LYS A 33 5.862 1.925 2.166 1.00 0.00 C ATOM 52 CG LYS A 33 6.533 2.706 3.461 1.00 0.00 C ATOM 53 CD LYS A 33 7.628 2.203 4.582 1.00 0.00 C ATOM 54 CE LYS A 33 7.944 0.650 4.475 1.00 0.00 C ATOM 55 NZ LYS A 33 6.830 -0.155 4.898 1.00 0.00 N ATOM 0 H LYS A 33 3.997 2.711 3.999 1.00 0.00 H new ATOM 0 HA LYS A 33 4.401 3.094 1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.968 0.850 2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.422 2.184 1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.982 3.601 3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.676 3.032 4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.553 2.767 4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.249 2.425 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.201 0.402 3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.815 0.414 5.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.077 -1.162 4.813 1.00 0.00 H new ATOM 69 N ASN A 34 3.212 0.108 2.324 1.00 0.00 N ATOM 70 CA ASN A 34 2.080 -0.860 2.197 1.00 0.00 C ATOM 71 C ASN A 34 0.487 -0.859 1.988 1.00 0.00 C ATOM 72 O ASN A 34 0.249 -1.591 1.017 1.00 0.00 O ATOM 73 CB ASN A 34 2.334 -1.732 3.521 1.00 0.00 C ATOM 74 CG ASN A 34 1.229 -2.650 4.092 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.148 -1.977 4.572 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 1.305 -3.876 4.113 1.00 0.00 N flip ATOM 0 H ASN A 34 3.725 -0.000 3.199 1.00 0.00 H new ATOM 0 HA ASN A 34 2.185 -1.005 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.203 -2.360 3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.613 -1.037 4.313 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.133 -4.342 3.743 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.540 -4.428 4.501 1.00 0.00 H new ATOM 83 N ARG A 35 -0.661 -0.220 2.636 1.00 0.00 N ATOM 84 CA ARG A 35 -2.022 -0.551 2.039 1.00 0.00 C ATOM 85 C ARG A 35 -2.130 0.094 0.671 1.00 0.00 C ATOM 86 O ARG A 35 -2.752 -0.484 -0.213 1.00 0.00 O ATOM 87 CB ARG A 35 -3.457 -0.686 2.842 1.00 0.00 C ATOM 88 CG ARG A 35 -4.503 -1.511 1.869 1.00 0.00 C ATOM 89 CD ARG A 35 -4.048 -2.864 1.075 1.00 0.00 C ATOM 90 NE ARG A 35 -3.599 -3.926 2.034 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.365 -4.947 2.430 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.665 -4.862 2.696 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.723 -6.103 2.523 1.00 0.00 N ATOM 0 H ARG A 35 -0.642 0.415 3.434 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.931 -1.636 2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.318 -1.212 3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.855 0.300 3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.362 -1.779 2.484 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.857 -0.807 1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.880 -3.237 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.239 -2.629 0.383 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.651 -3.865 2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.147 -3.968 2.602 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.180 -5.691 2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.729 -6.154 2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.223 -6.942 2.818 1.00 0.00 H new ATOM 107 N LYS A 36 -1.431 1.230 0.411 1.00 0.00 N ATOM 108 CA LYS A 36 -1.267 1.654 -0.985 1.00 0.00 C ATOM 109 C LYS A 36 -0.741 0.674 -2.072 1.00 0.00 C ATOM 110 O LYS A 36 -1.444 0.536 -3.080 1.00 0.00 O ATOM 111 CB LYS A 36 -0.046 2.653 -0.878 1.00 0.00 C ATOM 112 CG LYS A 36 -0.266 3.690 0.260 1.00 0.00 C ATOM 113 CD LYS A 36 0.568 4.985 0.059 1.00 0.00 C ATOM 114 CE LYS A 36 0.089 5.920 -1.079 1.00 0.00 C ATOM 115 NZ LYS A 36 0.948 7.145 -1.182 1.00 0.00 N ATOM 0 H LYS A 36 -0.998 1.832 1.112 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.268 1.942 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.870 2.093 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.086 3.173 -1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.324 3.948 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.002 3.237 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.563 5.547 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.602 4.703 -0.138 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.107 5.381 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.945 6.214 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.600 7.749 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.911 7.672 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.930 6.865 -1.378 1.00 0.00 H new ATOM 129 N LEU A 37 0.408 -0.045 -1.908 1.00 0.00 N ATOM 130 CA LEU A 37 1.222 -0.125 -3.168 1.00 0.00 C ATOM 131 C LEU A 37 0.844 -0.931 -4.471 1.00 0.00 C ATOM 132 O LEU A 37 0.781 -0.342 -5.547 1.00 0.00 O ATOM 133 CB LEU A 37 2.534 -1.103 -2.817 1.00 0.00 C ATOM 134 CG LEU A 37 2.398 -2.546 -2.015 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.115 -2.215 -0.727 1.00 0.00 C ATOM 136 CD2 LEU A 37 0.991 -3.178 -1.699 1.00 0.00 C ATOM 0 H LEU A 37 0.755 -0.509 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 37 1.219 0.941 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.019 -1.323 -3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.228 -0.493 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 37 2.783 -3.332 -2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.111 -3.088 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.144 -1.930 -0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.608 -1.388 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.126 -4.121 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.415 -2.492 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.456 -3.359 -2.631 1.00 0.00 H new ATOM 148 N MET A 38 0.547 -2.247 -4.458 1.00 0.00 N ATOM 149 CA MET A 38 -0.383 -3.066 -5.206 1.00 0.00 C ATOM 150 C MET A 38 -1.808 -2.955 -4.698 1.00 0.00 C ATOM 151 O MET A 38 -2.771 -2.758 -5.443 1.00 0.00 O ATOM 152 CB MET A 38 0.116 -4.555 -5.219 1.00 0.00 C ATOM 153 CG MET A 38 -0.702 -5.610 -6.018 1.00 0.00 C ATOM 154 SD MET A 38 -0.409 -7.339 -5.389 1.00 0.00 S ATOM 155 CE MET A 38 -1.099 -7.420 -3.672 1.00 0.00 C ATOM 0 H MET A 38 1.053 -2.842 -3.802 1.00 0.00 H new ATOM 0 HA MET A 38 -0.408 -2.691 -6.229 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.133 -4.559 -5.611 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.172 -4.894 -4.185 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.764 -5.374 -5.949 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.431 -5.557 -7.072 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.060 -8.448 -3.312 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.510 -6.783 -3.013 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.134 -7.077 -3.679 1.00 0.00 H new ATOM 165 N GLU A 39 -1.917 -3.120 -3.354 1.00 0.00 N ATOM 166 CA GLU A 39 -3.123 -3.474 -2.620 1.00 0.00 C ATOM 167 C GLU A 39 -4.213 -2.344 -2.619 1.00 0.00 C ATOM 168 O GLU A 39 -5.382 -2.736 -2.633 1.00 0.00 O ATOM 169 CB GLU A 39 -3.066 -4.673 -1.548 1.00 0.00 C ATOM 170 CG GLU A 39 -1.839 -4.609 -0.631 1.00 0.00 C ATOM 171 CD GLU A 39 -1.738 -5.746 0.371 1.00 0.00 C ATOM 172 OE1 GLU A 39 -2.026 -6.927 0.080 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.384 -5.435 1.542 1.00 0.00 O ATOM 0 H GLU A 39 -1.114 -2.999 -2.737 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.700 -4.215 -3.173 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.969 -4.649 -0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.065 -5.625 -2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.941 -4.605 -1.248 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.857 -3.664 -0.088 1.00 0.00 H new ATOM 181 N ILE A 40 -3.952 -0.961 -2.616 1.00 0.00 N ATOM 182 CA ILE A 40 -4.936 0.016 -3.138 1.00 0.00 C ATOM 183 C ILE A 40 -4.930 0.058 -4.693 1.00 0.00 C ATOM 184 O ILE A 40 -5.988 -0.035 -5.322 1.00 0.00 O ATOM 185 CB ILE A 40 -4.735 1.452 -2.542 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.033 1.513 -0.972 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.857 2.342 -3.160 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.722 2.849 -0.257 1.00 0.00 C ATOM 0 H ILE A 40 -3.090 -0.544 -2.264 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.915 -0.333 -2.809 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.709 1.757 -2.746 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.087 1.281 -0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.458 0.725 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.766 3.359 -2.779 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.758 2.351 -4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.832 1.939 -2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.967 2.761 0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.663 3.082 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.317 3.647 -0.702 1.00 0.00 H new ATOM 200 N ILE A 41 -3.721 0.210 -5.318 1.00 0.00 N ATOM 201 CA ILE A 41 -3.574 0.715 -6.749 1.00 0.00 C ATOM 202 C ILE A 41 -4.182 -0.271 -7.828 1.00 0.00 C ATOM 203 O ILE A 41 -4.403 0.069 -8.995 1.00 0.00 O ATOM 204 CB ILE A 41 -2.155 1.298 -7.121 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.711 2.367 -6.049 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.096 1.955 -8.557 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.230 2.798 -6.040 1.00 0.00 C ATOM 0 H ILE A 41 -2.831 -0.005 -4.868 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.208 1.601 -6.781 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.473 0.447 -7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.320 3.260 -6.193 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.952 1.973 -5.062 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.091 2.333 -8.743 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.347 1.208 -9.310 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.809 2.778 -8.610 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.070 3.535 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.401 1.928 -5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.028 3.235 -7.005 1.00 0.00 H new