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 HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ3 : 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 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.76 F(o=-4.3!,f=-0.76) 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 5.566 3.027 8.519 1.00 0.00 C HETATM 2 O ACE A 29 5.089 3.902 7.798 1.00 0.00 O HETATM 3 CH3 ACE A 29 6.162 3.380 9.833 1.00 0.00 C HETATM 0 H1 ACE A 29 5.626 2.860 10.627 1.00 0.00 H new HETATM 0 H2 ACE A 29 7.211 3.083 9.849 1.00 0.00 H new HETATM 0 H3 ACE A 29 6.088 4.456 9.989 1.00 0.00 H new ATOM 4 N GLU A 30 5.589 1.711 8.189 1.00 0.00 N ATOM 5 CA GLU A 30 5.111 1.109 6.940 1.00 0.00 C ATOM 6 C GLU A 30 3.724 1.478 6.443 1.00 0.00 C ATOM 7 O GLU A 30 3.585 1.722 5.248 1.00 0.00 O ATOM 8 CB GLU A 30 5.194 -0.454 6.964 1.00 0.00 C ATOM 9 CG GLU A 30 4.930 -1.243 5.622 1.00 0.00 C ATOM 10 CD GLU A 30 5.835 -0.939 4.448 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.449 -1.245 3.326 1.00 0.00 O ATOM 0 H GLU A 30 5.964 1.011 8.830 1.00 0.00 H new ATOM 0 HA GLU A 30 5.809 1.560 6.235 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.187 -0.728 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.480 -0.813 7.705 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.004 -2.309 5.837 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.902 -1.050 5.314 1.00 0.00 H new ATOM 19 N ALA A 31 2.667 1.497 7.306 1.00 0.00 N ATOM 20 CA ALA A 31 1.363 0.933 6.942 1.00 0.00 C ATOM 21 C ALA A 31 0.747 1.518 5.639 1.00 0.00 C ATOM 22 O ALA A 31 0.141 0.756 4.905 1.00 0.00 O ATOM 23 CB ALA A 31 0.258 1.212 8.029 1.00 0.00 C ATOM 0 H ALA A 31 2.706 1.895 8.244 1.00 0.00 H new ATOM 0 HA ALA A 31 1.598 -0.125 6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.687 0.773 7.709 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.561 0.769 8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.134 2.288 8.154 1.00 0.00 H new ATOM 29 N HIS A 32 0.867 2.861 5.343 1.00 0.00 N ATOM 30 CA HIS A 32 0.530 3.554 4.056 1.00 0.00 C ATOM 31 C HIS A 32 1.468 3.294 2.873 1.00 0.00 C ATOM 32 O HIS A 32 0.939 3.042 1.794 1.00 0.00 O ATOM 33 CB HIS A 32 0.292 5.095 4.248 1.00 0.00 C ATOM 34 CG HIS A 32 -0.701 5.462 5.334 1.00 0.00 C ATOM 35 ND1 HIS A 32 -0.312 5.745 6.623 1.00 0.00 N ATOM 36 CD2 HIS A 32 -2.048 5.619 5.288 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.390 6.061 7.338 1.00 0.00 C ATOM 38 NE2 HIS A 32 -2.453 5.989 6.550 1.00 0.00 N ATOM 0 H HIS A 32 1.221 3.518 6.038 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.408 3.076 3.772 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.247 5.569 4.475 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.055 5.514 3.303 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.682 5.480 4.425 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.397 6.331 8.384 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.415 6.177 6.833 1.00 0.00 H new ATOM 47 N LYS A 33 2.829 3.312 2.981 1.00 0.00 N ATOM 48 CA LYS A 33 3.708 2.852 1.863 1.00 0.00 C ATOM 49 C LYS A 33 3.584 1.370 1.526 1.00 0.00 C ATOM 50 O LYS A 33 3.795 1.028 0.357 1.00 0.00 O ATOM 51 CB LYS A 33 5.217 3.242 1.964 1.00 0.00 C ATOM 52 CG LYS A 33 6.135 2.212 2.835 1.00 0.00 C ATOM 53 CD LYS A 33 7.097 0.937 2.416 1.00 0.00 C ATOM 54 CE LYS A 33 7.819 0.421 3.716 1.00 0.00 C ATOM 55 NZ LYS A 33 7.020 -0.327 4.670 1.00 0.00 N ATOM 0 H LYS A 33 3.331 3.632 3.809 1.00 0.00 H new ATOM 0 HA LYS A 33 3.294 3.430 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.628 3.310 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.292 4.235 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.803 2.868 3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.435 1.784 3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.501 0.141 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.830 1.243 1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.655 -0.208 3.410 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.241 1.283 4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.614 -0.607 5.477 1.00 0.00 H new ATOM 69 N ASN A 34 3.287 0.448 2.492 1.00 0.00 N ATOM 70 CA ASN A 34 2.224 -0.520 2.097 1.00 0.00 C ATOM 71 C ASN A 34 0.662 -0.420 1.850 1.00 0.00 C ATOM 72 O ASN A 34 0.451 -0.827 0.722 1.00 0.00 O ATOM 73 CB ASN A 34 2.215 -1.677 3.208 1.00 0.00 C ATOM 74 CG ASN A 34 1.678 -3.100 2.859 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.411 -3.165 2.414 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.371 -4.111 2.984 1.00 0.00 N flip ATOM 0 H ASN A 34 3.700 0.356 3.420 1.00 0.00 H new ATOM 0 HA ASN A 34 2.582 -0.509 1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.240 -1.796 3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.631 -1.310 4.052 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.330 -4.033 3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.986 -5.026 2.748 1.00 0.00 H new ATOM 83 N ARG A 35 -0.502 0.032 2.525 1.00 0.00 N ATOM 84 CA ARG A 35 -1.844 -0.321 1.961 1.00 0.00 C ATOM 85 C ARG A 35 -2.112 0.245 0.543 1.00 0.00 C ATOM 86 O ARG A 35 -2.853 -0.347 -0.248 1.00 0.00 O ATOM 87 CB ARG A 35 -3.157 -0.304 2.919 1.00 0.00 C ATOM 88 CG ARG A 35 -4.235 -1.181 2.060 1.00 0.00 C ATOM 89 CD ARG A 35 -3.835 -2.654 1.453 1.00 0.00 C ATOM 90 NE ARG A 35 -4.720 -3.657 2.160 1.00 0.00 N ATOM 91 CZ ARG A 35 -5.935 -4.060 1.742 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.595 -3.461 0.749 1.00 0.00 N ATOM 93 NH2 ARG A 35 -6.512 -5.102 2.347 1.00 0.00 N ATOM 0 H ARG A 35 -0.512 0.589 3.380 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.695 -1.397 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.955 -0.751 3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.513 0.710 3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.109 -1.324 2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.550 -0.564 1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.994 -2.687 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.782 -2.874 1.627 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.366 -4.062 3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.181 -2.661 0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.514 -3.803 0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.033 -5.578 3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.432 -5.422 2.045 1.00 0.00 H new ATOM 107 N LYS A 36 -1.444 1.368 0.184 1.00 0.00 N ATOM 108 CA LYS A 36 -1.352 1.761 -1.237 1.00 0.00 C ATOM 109 C LYS A 36 -0.872 0.631 -2.217 1.00 0.00 C ATOM 110 O LYS A 36 -1.456 0.464 -3.294 1.00 0.00 O ATOM 111 CB LYS A 36 -0.201 2.844 -1.291 1.00 0.00 C ATOM 112 CG LYS A 36 1.303 2.492 -1.505 1.00 0.00 C ATOM 113 CD LYS A 36 2.232 3.731 -1.419 1.00 0.00 C ATOM 114 CE LYS A 36 2.183 4.664 -2.679 1.00 0.00 C ATOM 115 NZ LYS A 36 2.598 6.070 -2.356 1.00 0.00 N ATOM 0 H LYS A 36 -0.976 1.997 0.837 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.350 2.070 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.470 3.538 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.256 3.397 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.610 1.762 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.425 2.020 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.960 4.314 -0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.257 3.392 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.837 4.262 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.172 4.669 -3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.551 6.652 -3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.959 6.464 -1.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.572 6.069 -1.991 1.00 0.00 H new ATOM 129 N LEU A 37 0.187 -0.134 -1.857 1.00 0.00 N ATOM 130 CA LEU A 37 1.164 -0.576 -2.846 1.00 0.00 C ATOM 131 C LEU A 37 1.051 -1.621 -4.000 1.00 0.00 C ATOM 132 O LEU A 37 1.365 -1.230 -5.128 1.00 0.00 O ATOM 133 CB LEU A 37 2.242 -1.336 -1.779 1.00 0.00 C ATOM 134 CG LEU A 37 2.022 -2.693 -0.790 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.473 -4.053 -1.386 1.00 0.00 C ATOM 136 CD2 LEU A 37 3.413 -2.954 -0.151 1.00 0.00 C ATOM 0 H LEU A 37 0.373 -0.446 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 37 1.281 0.313 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.107 -1.583 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.552 -0.546 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 37 1.201 -2.420 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.405 -4.797 -0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.485 -3.889 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.151 -4.411 -2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.354 -3.821 0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.145 -3.143 -0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.718 -2.081 0.426 1.00 0.00 H new ATOM 148 N MET A 38 0.646 -2.900 -3.914 1.00 0.00 N ATOM 149 CA MET A 38 -0.172 -3.693 -4.818 1.00 0.00 C ATOM 150 C MET A 38 -1.690 -3.525 -4.787 1.00 0.00 C ATOM 151 O MET A 38 -2.329 -3.293 -5.819 1.00 0.00 O ATOM 152 CB MET A 38 0.169 -5.241 -4.670 1.00 0.00 C ATOM 153 CG MET A 38 1.163 -5.808 -5.713 1.00 0.00 C ATOM 154 SD MET A 38 0.633 -5.590 -7.487 1.00 0.00 S ATOM 155 CE MET A 38 -1.046 -6.352 -7.622 1.00 0.00 C ATOM 0 H MET A 38 0.924 -3.460 -3.108 1.00 0.00 H new ATOM 0 HA MET A 38 0.113 -3.276 -5.784 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.578 -5.411 -3.674 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.760 -5.807 -4.734 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.130 -5.325 -5.574 1.00 0.00 H new ATOM 0 HG3 MET A 38 1.307 -6.871 -5.518 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.409 -6.254 -8.645 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.989 -7.408 -7.357 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.732 -5.844 -6.943 1.00 0.00 H new ATOM 165 N GLU A 39 -2.291 -3.645 -3.574 1.00 0.00 N ATOM 166 CA GLU A 39 -3.694 -3.923 -3.329 1.00 0.00 C ATOM 167 C GLU A 39 -4.614 -2.686 -3.609 1.00 0.00 C ATOM 168 O GLU A 39 -5.730 -2.904 -4.090 1.00 0.00 O ATOM 169 CB GLU A 39 -4.010 -4.881 -2.074 1.00 0.00 C ATOM 170 CG GLU A 39 -2.773 -5.541 -1.357 1.00 0.00 C ATOM 171 CD GLU A 39 -1.892 -4.635 -0.478 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.540 -3.522 -0.941 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.542 -5.042 0.668 1.00 0.00 O ATOM 0 H GLU A 39 -1.764 -3.541 -2.707 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.023 -4.616 -4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.562 -4.301 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.672 -5.678 -2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.141 -6.357 -0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.138 -5.986 -2.123 1.00 0.00 H new ATOM 181 N ILE A 40 -4.215 -1.380 -3.335 1.00 0.00 N ATOM 182 CA ILE A 40 -5.045 -0.185 -3.631 1.00 0.00 C ATOM 183 C ILE A 40 -5.109 0.252 -5.112 1.00 0.00 C ATOM 184 O ILE A 40 -6.143 0.790 -5.520 1.00 0.00 O ATOM 185 CB ILE A 40 -4.714 0.929 -2.598 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.565 0.649 -1.297 1.00 0.00 C ATOM 187 CG2 ILE A 40 -4.931 2.370 -3.129 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.489 1.624 -0.098 1.00 0.00 C ATOM 0 H ILE A 40 -3.317 -1.154 -2.908 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.090 -0.463 -3.496 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.647 0.887 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.610 0.589 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.282 -0.338 -0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.678 3.087 -2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.293 2.538 -3.997 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.975 2.499 -3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.140 1.269 0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.463 1.675 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.811 2.616 -0.415 1.00 0.00 H new ATOM 200 N ILE A 41 -4.035 0.064 -5.931 1.00 0.00 N ATOM 201 CA ILE A 41 -3.629 1.051 -7.025 1.00 0.00 C ATOM 202 C ILE A 41 -4.783 1.354 -8.068 1.00 0.00 C ATOM 203 O ILE A 41 -4.872 2.452 -8.633 1.00 0.00 O ATOM 204 CB ILE A 41 -2.305 0.692 -7.783 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.139 0.227 -6.775 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.801 1.857 -8.731 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.243 1.372 -6.177 1.00 0.00 C ATOM 0 H ILE A 41 -3.425 -0.751 -5.870 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.431 1.961 -6.458 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.553 -0.154 -8.424 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.597 -0.317 -5.949 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.492 -0.476 -7.300 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.881 1.549 -9.228 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.563 2.072 -9.480 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.611 2.752 -8.138 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.506 0.939 -5.514 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.254 1.905 -6.987 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.867 2.067 -5.615 1.00 0.00 H new HETATM 219 N NH2 A 42 -5.723 0.399 -8.276 1.00 0.00 N TER 220 NH2 A 42