USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.367 (180deg=-0.367) USER MOD Single : A 34 ASN : amide:sc= -1.76! K(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 172:sc=-0.000834 (180deg=-0.06) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.333 2.882 8.897 1.00 0.00 C HETATM 2 O ACE A 29 5.840 3.314 9.926 1.00 0.00 O HETATM 3 CH3 ACE A 29 4.479 3.779 8.061 1.00 0.00 C HETATM 0 H1 ACE A 29 4.911 3.868 7.064 1.00 0.00 H new HETATM 0 H2 ACE A 29 3.476 3.359 7.985 1.00 0.00 H new HETATM 0 H3 ACE A 29 4.426 4.765 8.523 1.00 0.00 H new ATOM 4 N GLU A 30 5.575 1.598 8.539 1.00 0.00 N ATOM 5 CA GLU A 30 5.167 0.764 7.414 1.00 0.00 C ATOM 6 C GLU A 30 3.788 0.814 6.763 1.00 0.00 C ATOM 7 O GLU A 30 3.754 0.645 5.543 1.00 0.00 O ATOM 8 CB GLU A 30 5.549 -0.732 7.662 1.00 0.00 C ATOM 9 CG GLU A 30 5.721 -1.662 6.407 1.00 0.00 C ATOM 10 CD GLU A 30 6.938 -1.286 5.606 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.955 -1.977 5.639 1.00 0.00 O ATOM 0 H GLU A 30 6.168 1.042 9.155 1.00 0.00 H new ATOM 0 HA GLU A 30 5.740 1.296 6.654 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.483 -0.751 8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.784 -1.171 8.302 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.803 -2.700 6.730 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.834 -1.593 5.777 1.00 0.00 H new ATOM 19 N ALA A 31 2.648 1.062 7.477 1.00 0.00 N ATOM 20 CA ALA A 31 1.280 0.781 6.992 1.00 0.00 C ATOM 21 C ALA A 31 1.011 1.445 5.595 1.00 0.00 C ATOM 22 O ALA A 31 0.528 0.776 4.707 1.00 0.00 O ATOM 23 CB ALA A 31 0.237 1.347 7.971 1.00 0.00 C ATOM 0 H ALA A 31 2.665 1.467 8.413 1.00 0.00 H new ATOM 0 HA ALA A 31 1.196 -0.303 6.910 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.765 1.132 7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.368 0.885 8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.368 2.426 8.058 1.00 0.00 H new ATOM 29 N HIS A 32 1.349 2.746 5.332 1.00 0.00 N ATOM 30 CA HIS A 32 1.283 3.515 4.032 1.00 0.00 C ATOM 31 C HIS A 32 2.278 3.245 2.924 1.00 0.00 C ATOM 32 O HIS A 32 1.946 3.501 1.794 1.00 0.00 O ATOM 33 CB HIS A 32 1.072 5.063 4.199 1.00 0.00 C ATOM 34 CG HIS A 32 0.099 5.446 5.295 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.515 5.895 6.523 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.257 5.448 5.313 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.554 6.162 7.270 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.639 5.894 6.556 1.00 0.00 N ATOM 0 H HIS A 32 1.705 3.339 6.082 1.00 0.00 H new ATOM 0 HA HIS A 32 0.377 3.038 3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.036 5.529 4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.716 5.473 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.912 5.155 4.505 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.540 6.533 8.284 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.601 6.001 6.877 1.00 0.00 H new ATOM 47 N LYS A 33 3.521 2.772 3.092 1.00 0.00 N ATOM 48 CA LYS A 33 4.318 2.274 1.922 1.00 0.00 C ATOM 49 C LYS A 33 3.546 1.051 1.396 1.00 0.00 C ATOM 50 O LYS A 33 3.187 0.981 0.224 1.00 0.00 O ATOM 51 CB LYS A 33 5.861 1.932 2.156 1.00 0.00 C ATOM 52 CG LYS A 33 6.533 2.712 3.451 1.00 0.00 C ATOM 53 CD LYS A 33 7.631 2.208 4.570 1.00 0.00 C ATOM 54 CE LYS A 33 7.949 0.655 4.460 1.00 0.00 C ATOM 55 NZ LYS A 33 6.838 -0.151 4.887 1.00 0.00 N ATOM 0 H LYS A 33 4.000 2.717 3.991 1.00 0.00 H new ATOM 0 HA LYS A 33 4.399 3.097 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.967 0.856 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.421 2.192 1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.981 3.608 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.677 3.036 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.555 2.774 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.253 2.428 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.201 0.408 3.429 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.823 0.419 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.085 -1.157 4.800 1.00 0.00 H new ATOM 69 N ASN A 34 3.207 0.117 2.323 1.00 0.00 N ATOM 70 CA ASN A 34 2.079 -0.856 2.198 1.00 0.00 C ATOM 71 C ASN A 34 0.485 -0.861 1.990 1.00 0.00 C ATOM 72 O ASN A 34 0.248 -1.595 1.021 1.00 0.00 O ATOM 73 CB ASN A 34 2.340 -1.731 3.519 1.00 0.00 C ATOM 74 CG ASN A 34 1.236 -2.647 4.095 1.00 0.00 C ATOM 75 OD1 ASN A 34 1.310 -3.874 4.119 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.157 -1.972 4.578 1.00 0.00 N ATOM 0 H ASN A 34 3.719 0.014 3.199 1.00 0.00 H new ATOM 0 HA ASN A 34 2.182 -0.998 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.206 -2.361 3.319 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.626 -1.038 4.310 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.628 -2.485 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.134 -0.953 4.540 1.00 0.00 H new ATOM 83 N ARG A 35 -0.663 -0.225 2.638 1.00 0.00 N ATOM 84 CA ARG A 35 -2.023 -0.549 2.039 1.00 0.00 C ATOM 85 C ARG A 35 -2.127 0.098 0.673 1.00 0.00 C ATOM 86 O ARG A 35 -2.751 -0.478 -0.211 1.00 0.00 O ATOM 87 CB ARG A 35 -3.460 -0.676 2.840 1.00 0.00 C ATOM 88 CG ARG A 35 -4.506 -1.503 1.870 1.00 0.00 C ATOM 89 CD ARG A 35 -4.050 -2.858 1.079 1.00 0.00 C ATOM 90 NE ARG A 35 -3.601 -3.917 2.040 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.367 -4.937 2.440 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.666 -4.849 2.711 1.00 0.00 N ATOM 93 NH2 ARG A 35 -3.726 -6.094 2.534 1.00 0.00 N ATOM 0 H ARG A 35 -0.644 0.405 3.440 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.936 -1.635 2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.324 -1.197 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.856 0.312 3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.365 -1.770 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.861 -0.801 1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.882 -3.232 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.241 -2.624 0.386 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.653 -3.856 2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.147 -3.954 2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.181 -5.676 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.733 -6.146 2.309 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.226 -6.931 2.832 1.00 0.00 H new ATOM 107 N LYS A 36 -1.424 1.231 0.413 1.00 0.00 N ATOM 108 CA LYS A 36 -1.262 1.654 -0.984 1.00 0.00 C ATOM 109 C LYS A 36 -0.740 0.672 -2.071 1.00 0.00 C ATOM 110 O LYS A 36 -1.444 0.533 -3.080 1.00 0.00 O ATOM 111 CB LYS A 36 -0.041 2.653 -0.883 1.00 0.00 C ATOM 112 CG LYS A 36 -0.259 3.689 0.256 1.00 0.00 C ATOM 113 CD LYS A 36 0.569 4.987 0.046 1.00 0.00 C ATOM 114 CE LYS A 36 0.074 5.923 -1.084 1.00 0.00 C ATOM 115 NZ LYS A 36 0.921 7.156 -1.184 1.00 0.00 N ATOM 0 H LYS A 36 -0.987 1.831 1.113 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.264 1.943 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.876 2.094 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.087 3.173 -1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.317 3.943 0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.014 3.238 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.575 5.548 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.601 4.708 -0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.092 5.389 -2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.962 6.206 -0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.563 7.762 -1.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.884 7.677 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.905 6.886 -1.387 1.00 0.00 H new ATOM 129 N LEU A 37 0.408 -0.050 -1.908 1.00 0.00 N ATOM 130 CA LEU A 37 1.222 -0.130 -3.168 1.00 0.00 C ATOM 131 C LEU A 37 0.845 -0.935 -4.471 1.00 0.00 C ATOM 132 O LEU A 37 0.782 -0.349 -5.547 1.00 0.00 O ATOM 133 CB LEU A 37 2.534 -1.108 -2.816 1.00 0.00 C ATOM 134 CG LEU A 37 2.398 -2.549 -2.009 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.114 -2.216 -0.723 1.00 0.00 C ATOM 136 CD2 LEU A 37 0.989 -3.179 -1.694 1.00 0.00 C ATOM 0 H LEU A 37 0.754 -0.516 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 37 1.219 0.936 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.017 -1.331 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.230 -0.497 -2.241 1.00 0.00 H new ATOM 0 HG LEU A 37 2.784 -3.338 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.109 -3.087 -0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.143 -1.932 -0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.607 -1.387 -0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.122 -4.120 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.412 -2.490 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.456 -3.363 -2.627 1.00 0.00 H new ATOM 148 N MET A 38 0.547 -2.252 -4.456 1.00 0.00 N ATOM 149 CA MET A 38 -0.383 -3.072 -5.203 1.00 0.00 C ATOM 150 C MET A 38 -1.808 -2.958 -4.694 1.00 0.00 C ATOM 151 O MET A 38 -2.770 -2.761 -5.440 1.00 0.00 O ATOM 152 CB MET A 38 0.117 -4.561 -5.212 1.00 0.00 C ATOM 153 CG MET A 38 -0.706 -5.622 -5.994 1.00 0.00 C ATOM 154 SD MET A 38 -0.386 -7.349 -5.370 1.00 0.00 S ATOM 155 CE MET A 38 -1.033 -7.432 -3.636 1.00 0.00 C ATOM 0 H MET A 38 1.053 -2.846 -3.799 1.00 0.00 H new ATOM 0 HA MET A 38 -0.409 -2.701 -6.228 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.130 -4.567 -5.615 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.184 -4.893 -4.176 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.768 -5.395 -5.905 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.456 -5.567 -7.053 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.995 -8.462 -3.282 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.421 -6.804 -2.989 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.064 -7.079 -3.615 1.00 0.00 H new ATOM 165 N GLU A 39 -1.917 -3.121 -3.349 1.00 0.00 N ATOM 166 CA GLU A 39 -3.124 -3.472 -2.616 1.00 0.00 C ATOM 167 C GLU A 39 -4.213 -2.343 -2.615 1.00 0.00 C ATOM 168 O GLU A 39 -5.382 -2.734 -2.628 1.00 0.00 O ATOM 169 CB GLU A 39 -3.067 -4.672 -1.543 1.00 0.00 C ATOM 170 CG GLU A 39 -1.842 -4.606 -0.625 1.00 0.00 C ATOM 171 CD GLU A 39 -1.743 -5.742 0.379 1.00 0.00 C ATOM 172 OE1 GLU A 39 -2.035 -6.923 0.091 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.387 -5.430 1.550 1.00 0.00 O ATOM 0 H GLU A 39 -1.114 -3.001 -2.731 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.705 -4.208 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.971 -4.649 -0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.064 -5.624 -2.073 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.943 -4.603 -1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.861 -3.660 -0.083 1.00 0.00 H new ATOM 181 N ILE A 40 -3.951 -0.960 -2.613 1.00 0.00 N ATOM 182 CA ILE A 40 -4.935 0.017 -3.136 1.00 0.00 C ATOM 183 C ILE A 40 -4.929 0.058 -4.691 1.00 0.00 C ATOM 184 O ILE A 40 -5.988 -0.035 -5.320 1.00 0.00 O ATOM 185 CB ILE A 40 -4.732 1.454 -2.541 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.031 1.518 -0.972 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.852 2.345 -3.162 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.718 2.856 -0.260 1.00 0.00 C ATOM 0 H ILE A 40 -3.089 -0.544 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.914 -0.331 -2.808 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.705 1.757 -2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.085 1.288 -0.817 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.458 0.730 -0.484 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.760 3.362 -2.782 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.751 2.353 -4.247 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.828 1.943 -2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.964 2.771 0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.658 3.087 -0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.311 3.654 -0.707 1.00 0.00 H new ATOM 200 N ILE A 41 -3.720 0.210 -5.315 1.00 0.00 N ATOM 201 CA ILE A 41 -3.574 0.717 -6.746 1.00 0.00 C ATOM 202 C ILE A 41 -4.183 -0.267 -7.825 1.00 0.00 C ATOM 203 O ILE A 41 -4.407 0.077 -8.991 1.00 0.00 O ATOM 204 CB ILE A 41 -2.156 1.300 -7.120 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.709 2.367 -6.046 1.00 0.00 C ATOM 206 CG2 ILE A 41 -2.098 1.961 -8.554 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.227 2.795 -6.038 1.00 0.00 C ATOM 0 H ILE A 41 -2.830 -0.006 -4.865 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.207 1.604 -6.775 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.476 0.448 -7.132 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.316 3.261 -6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.950 1.972 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.093 2.339 -8.740 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.351 1.216 -9.308 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.810 2.785 -8.604 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.065 3.531 -5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.402 1.924 -5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.030 3.233 -7.002 1.00 0.00 H new HETATM 219 N NH2 A 42 -4.560 -1.499 -7.398 1.00 0.00 N TER 220 NH2 A 42