USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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+ 179:sc= 0 (180deg=-0.00261) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.861 F(o=-3.8!,f=-0.86) 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 ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.445 3.083 8.241 1.00 0.00 C HETATM 2 O ACE A 29 5.849 3.559 9.296 1.00 0.00 O HETATM 3 CH3 ACE A 29 5.027 3.987 7.128 1.00 0.00 C HETATM 0 H1 ACE A 29 5.644 3.793 6.251 1.00 0.00 H new HETATM 0 H2 ACE A 29 3.981 3.803 6.883 1.00 0.00 H new HETATM 0 H3 ACE A 29 5.150 5.025 7.437 1.00 0.00 H new ATOM 4 N GLU A 30 5.387 1.738 8.101 1.00 0.00 N ATOM 5 CA GLU A 30 4.968 0.907 6.960 1.00 0.00 C ATOM 6 C GLU A 30 3.500 0.860 6.592 1.00 0.00 C ATOM 7 O GLU A 30 3.211 0.688 5.413 1.00 0.00 O ATOM 8 CB GLU A 30 5.479 -0.554 7.063 1.00 0.00 C ATOM 9 CG GLU A 30 5.653 -1.261 5.677 1.00 0.00 C ATOM 10 CD GLU A 30 7.089 -1.703 5.499 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.403 -2.877 5.676 1.00 0.00 O ATOM 0 H GLU A 30 5.667 1.144 8.881 1.00 0.00 H new ATOM 0 HA GLU A 30 5.448 1.459 6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.436 -0.559 7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.781 -1.131 7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.988 -2.122 5.613 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.371 -0.580 4.874 1.00 0.00 H new ATOM 19 N ALA A 31 2.539 0.996 7.539 1.00 0.00 N ATOM 20 CA ALA A 31 1.129 0.690 7.299 1.00 0.00 C ATOM 21 C ALA A 31 0.505 1.453 6.101 1.00 0.00 C ATOM 22 O ALA A 31 -0.327 0.886 5.396 1.00 0.00 O ATOM 23 CB ALA A 31 0.315 0.842 8.591 1.00 0.00 C ATOM 0 H ALA A 31 2.732 1.322 8.486 1.00 0.00 H new ATOM 0 HA ALA A 31 1.088 -0.356 6.994 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.731 0.610 8.391 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.701 0.158 9.347 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.397 1.867 8.954 1.00 0.00 H new ATOM 29 N HIS A 32 0.920 2.738 5.824 1.00 0.00 N ATOM 30 CA HIS A 32 0.786 3.378 4.484 1.00 0.00 C ATOM 31 C HIS A 32 1.753 2.913 3.412 1.00 0.00 C ATOM 32 O HIS A 32 1.201 2.511 2.406 1.00 0.00 O ATOM 33 CB HIS A 32 0.720 4.948 4.499 1.00 0.00 C ATOM 34 CG HIS A 32 -0.227 5.506 5.539 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.589 5.335 5.467 1.00 0.00 N ATOM 36 CD2 HIS A 32 0.024 6.197 6.678 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.150 5.901 6.531 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.190 6.429 7.279 1.00 0.00 N ATOM 0 H HIS A 32 1.351 3.344 6.522 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.195 3.001 4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.719 5.343 4.681 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.412 5.300 3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.992 6.506 7.043 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.207 5.927 6.749 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.330 6.927 8.158 1.00 0.00 H new ATOM 47 N LYS A 33 3.131 2.823 3.514 1.00 0.00 N ATOM 48 CA LYS A 33 3.957 2.420 2.288 1.00 0.00 C ATOM 49 C LYS A 33 3.572 1.064 1.769 1.00 0.00 C ATOM 50 O LYS A 33 3.487 0.834 0.569 1.00 0.00 O ATOM 51 CB LYS A 33 5.576 2.499 2.224 1.00 0.00 C ATOM 52 CG LYS A 33 6.413 1.043 2.385 1.00 0.00 C ATOM 53 CD LYS A 33 7.855 0.520 3.031 1.00 0.00 C ATOM 54 CE LYS A 33 7.887 0.541 4.608 1.00 0.00 C ATOM 55 NZ LYS A 33 8.049 -0.806 5.154 1.00 0.00 N ATOM 0 H LYS A 33 3.668 3.007 4.361 1.00 0.00 H new ATOM 0 HA LYS A 33 3.663 3.279 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.857 2.950 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.915 3.175 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.685 0.409 2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.477 0.694 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.051 -0.495 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.662 1.147 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.706 1.175 4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.964 0.981 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.084 -0.758 6.192 1.00 0.00 H new ATOM 69 N ASN A 34 3.380 0.105 2.675 1.00 0.00 N ATOM 70 CA ASN A 34 2.353 -0.928 2.475 1.00 0.00 C ATOM 71 C ASN A 34 0.762 -0.917 2.292 1.00 0.00 C ATOM 72 O ASN A 34 0.501 -1.582 1.283 1.00 0.00 O ATOM 73 CB ASN A 34 2.679 -1.934 3.674 1.00 0.00 C ATOM 74 CG ASN A 34 2.228 -3.399 3.543 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.903 -3.508 3.355 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.980 -4.369 3.610 1.00 0.00 N flip ATOM 0 H ASN A 34 3.910 0.018 3.542 1.00 0.00 H new ATOM 0 HA ASN A 34 2.480 -1.040 1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.758 -1.931 3.825 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.229 -1.528 4.580 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.980 -4.230 3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.604 -5.313 3.521 1.00 0.00 H new ATOM 83 N ARG A 35 -0.375 -0.362 2.976 1.00 0.00 N ATOM 84 CA ARG A 35 -1.720 -0.653 2.363 1.00 0.00 C ATOM 85 C ARG A 35 -1.838 -0.029 0.975 1.00 0.00 C ATOM 86 O ARG A 35 -2.480 -0.636 0.123 1.00 0.00 O ATOM 87 CB ARG A 35 -3.098 -0.726 3.146 1.00 0.00 C ATOM 88 CG ARG A 35 -4.301 -1.401 2.115 1.00 0.00 C ATOM 89 CD ARG A 35 -4.132 -2.592 0.960 1.00 0.00 C ATOM 90 NE ARG A 35 -4.644 -3.905 1.485 1.00 0.00 N ATOM 91 CZ ARG A 35 -5.919 -4.322 1.511 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.982 -3.530 1.603 1.00 0.00 N ATOM 93 NH2 ARG A 35 -6.069 -5.641 1.421 1.00 0.00 N ATOM 0 H ARG A 35 -0.363 0.203 3.825 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.617 -1.738 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.988 -1.335 4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.398 0.270 3.471 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.074 -1.771 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.724 -0.550 1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.679 -2.315 0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.083 -2.689 0.679 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.947 -4.548 1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.861 -2.519 1.660 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.919 -3.933 1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.250 -6.243 1.341 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.003 -6.050 1.432 1.00 0.00 H new ATOM 107 N LYS A 36 -1.167 1.120 0.638 1.00 0.00 N ATOM 108 CA LYS A 36 -1.209 1.511 -0.793 1.00 0.00 C ATOM 109 C LYS A 36 -0.777 0.438 -1.851 1.00 0.00 C ATOM 110 O LYS A 36 -1.513 0.225 -2.823 1.00 0.00 O ATOM 111 CB LYS A 36 -0.142 2.619 -1.058 1.00 0.00 C ATOM 112 CG LYS A 36 1.222 2.511 -0.323 1.00 0.00 C ATOM 113 CD LYS A 36 2.437 2.876 -1.245 1.00 0.00 C ATOM 114 CE LYS A 36 2.386 4.335 -1.832 1.00 0.00 C ATOM 115 NZ LYS A 36 3.397 4.534 -2.926 1.00 0.00 N ATOM 0 H LYS A 36 -0.645 1.729 1.269 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.261 1.765 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.057 2.641 -2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.586 3.579 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.217 3.173 0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.348 1.496 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.359 2.757 -0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.478 2.166 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.387 4.536 -2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.569 5.054 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.332 5.507 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.352 4.367 -2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.208 3.865 -3.700 1.00 0.00 H new ATOM 129 N LEU A 37 0.414 -0.224 -1.689 1.00 0.00 N ATOM 130 CA LEU A 37 1.297 -0.306 -2.863 1.00 0.00 C ATOM 131 C LEU A 37 0.962 -1.174 -4.115 1.00 0.00 C ATOM 132 O LEU A 37 0.942 -0.616 -5.212 1.00 0.00 O ATOM 133 CB LEU A 37 2.661 -1.105 -2.259 1.00 0.00 C ATOM 134 CG LEU A 37 2.680 -2.617 -1.532 1.00 0.00 C ATOM 135 CD1 LEU A 37 3.606 -2.592 -0.282 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.294 -3.275 -1.162 1.00 0.00 C ATOM 0 H LEU A 37 0.749 -0.666 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 37 1.306 0.719 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.356 -1.173 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.103 -0.424 -1.532 1.00 0.00 H new ATOM 0 HG LEU A 37 3.063 -3.268 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.614 -3.577 0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.619 -2.326 -0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.235 -1.855 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.465 -4.248 -0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.760 -2.631 -0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.699 -3.402 -2.066 1.00 0.00 H new ATOM 148 N MET A 38 0.649 -2.499 -4.057 1.00 0.00 N ATOM 149 CA MET A 38 -0.160 -3.261 -5.019 1.00 0.00 C ATOM 150 C MET A 38 -1.681 -3.083 -4.906 1.00 0.00 C ATOM 151 O MET A 38 -2.382 -2.794 -5.879 1.00 0.00 O ATOM 152 CB MET A 38 0.223 -4.784 -4.992 1.00 0.00 C ATOM 153 CG MET A 38 -0.225 -5.643 -6.214 1.00 0.00 C ATOM 154 SD MET A 38 -0.799 -7.357 -5.761 1.00 0.00 S ATOM 155 CE MET A 38 -2.392 -7.160 -4.839 1.00 0.00 C ATOM 0 H MET A 38 0.979 -3.086 -3.290 1.00 0.00 H new ATOM 0 HA MET A 38 0.095 -2.826 -5.986 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.307 -4.860 -4.902 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.204 -5.226 -4.091 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.032 -5.126 -6.733 1.00 0.00 H new ATOM 0 HG3 MET A 38 0.606 -5.722 -6.915 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.769 -8.141 -4.551 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.223 -6.559 -3.945 1.00 0.00 H new ATOM 0 HE3 MET A 38 -3.123 -6.663 -5.477 1.00 0.00 H new ATOM 165 N GLU A 39 -2.215 -3.254 -3.658 1.00 0.00 N ATOM 166 CA GLU A 39 -3.650 -3.510 -3.402 1.00 0.00 C ATOM 167 C GLU A 39 -4.513 -2.237 -3.627 1.00 0.00 C ATOM 168 O GLU A 39 -5.506 -2.348 -4.351 1.00 0.00 O ATOM 169 CB GLU A 39 -4.189 -4.575 -2.328 1.00 0.00 C ATOM 170 CG GLU A 39 -3.158 -5.164 -1.330 1.00 0.00 C ATOM 171 CD GLU A 39 -3.669 -6.368 -0.529 1.00 0.00 C ATOM 172 OE1 GLU A 39 -3.607 -6.278 0.731 1.00 0.00 O ATOM 173 OE2 GLU A 39 -4.134 -7.378 -1.104 1.00 0.00 O ATOM 0 H GLU A 39 -1.653 -3.216 -2.807 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.826 -4.245 -4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.983 -4.100 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.642 -5.403 -2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.266 -5.462 -1.881 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.856 -4.381 -0.634 1.00 0.00 H new ATOM 181 N ILE A 40 -4.170 -0.988 -3.101 1.00 0.00 N ATOM 182 CA ILE A 40 -5.034 0.197 -3.350 1.00 0.00 C ATOM 183 C ILE A 40 -4.857 0.667 -4.817 1.00 0.00 C ATOM 184 O ILE A 40 -5.841 0.814 -5.544 1.00 0.00 O ATOM 185 CB ILE A 40 -4.766 1.350 -2.343 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.088 0.918 -0.868 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.705 2.526 -2.709 1.00 0.00 C ATOM 188 CD1 ILE A 40 -4.913 1.973 0.253 1.00 0.00 C ATOM 0 H ILE A 40 -3.341 -0.806 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.071 -0.100 -3.194 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.713 1.626 -2.402 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.120 0.569 -0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.456 0.064 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.540 3.352 -2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.495 2.856 -3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.742 2.198 -2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.172 1.529 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.877 2.310 0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.567 2.823 0.058 1.00 0.00 H new ATOM 200 N ILE A 41 -3.601 0.825 -5.306 1.00 0.00 N ATOM 201 CA ILE A 41 -3.218 0.990 -6.764 1.00 0.00 C ATOM 202 C ILE A 41 -3.716 -0.278 -7.605 1.00 0.00 C ATOM 203 O ILE A 41 -3.443 -0.458 -8.793 1.00 0.00 O ATOM 204 CB ILE A 41 -1.701 1.332 -7.023 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.201 2.454 -6.035 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.417 1.784 -8.512 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.324 2.657 -5.923 1.00 0.00 C ATOM 0 H ILE A 41 -2.788 0.844 -4.690 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.737 1.881 -7.118 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.150 0.408 -6.845 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.647 3.400 -6.342 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.587 2.227 -5.041 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.356 2.006 -8.629 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.698 0.982 -9.195 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.001 2.676 -8.739 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.533 3.456 -5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.790 1.734 -5.578 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.728 2.925 -6.899 1.00 0.00 H new HETATM 219 N NH2 A 42 -4.529 -1.156 -6.955 1.00 0.00 N TER 220 NH2 A 42