USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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=-0.00161 (180deg=-0.00161) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.69 F(o=-3.8!,f=-0.69) 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 5.589 1.650 8.362 1.00 0.00 N ATOM 5 CA GLU A 30 5.127 1.375 6.999 1.00 0.00 C ATOM 6 C GLU A 30 3.787 1.970 6.552 1.00 0.00 C ATOM 7 O GLU A 30 3.722 2.525 5.457 1.00 0.00 O ATOM 8 CB GLU A 30 5.031 -0.177 6.757 1.00 0.00 C ATOM 9 CG GLU A 30 4.702 -0.624 5.288 1.00 0.00 C ATOM 10 CD GLU A 30 5.819 -0.836 4.308 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.573 -1.401 3.248 1.00 0.00 O ATOM 0 HA GLU A 30 5.888 1.879 6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.978 -0.630 7.050 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.266 -0.582 7.419 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.141 -1.557 5.349 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.033 0.123 4.862 1.00 0.00 H new ATOM 19 N ALA A 31 2.682 1.850 7.338 1.00 0.00 N ATOM 20 CA ALA A 31 1.457 1.170 6.886 1.00 0.00 C ATOM 21 C ALA A 31 0.844 1.702 5.561 1.00 0.00 C ATOM 22 O ALA A 31 0.320 0.885 4.822 1.00 0.00 O ATOM 23 CB ALA A 31 0.323 1.351 7.969 1.00 0.00 C ATOM 0 H ALA A 31 2.624 2.219 8.287 1.00 0.00 H new ATOM 0 HA ALA A 31 1.772 0.139 6.728 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.584 0.847 7.634 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.650 0.918 8.914 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.118 2.413 8.108 1.00 0.00 H new ATOM 29 N HIS A 32 0.891 3.039 5.225 1.00 0.00 N ATOM 30 CA HIS A 32 0.528 3.645 3.899 1.00 0.00 C ATOM 31 C HIS A 32 1.466 3.323 2.731 1.00 0.00 C ATOM 32 O HIS A 32 0.944 2.953 1.682 1.00 0.00 O ATOM 33 CB HIS A 32 0.302 5.193 3.998 1.00 0.00 C ATOM 34 CG HIS A 32 -1.058 5.596 4.534 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.450 5.414 5.838 1.00 0.00 N ATOM 36 CD2 HIS A 32 -2.100 6.177 3.888 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.694 5.869 5.980 1.00 0.00 C ATOM 38 NE2 HIS A 32 -3.107 6.336 4.809 1.00 0.00 N ATOM 0 H HIS A 32 1.194 3.744 5.897 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.412 3.150 3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.073 5.620 4.640 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.433 5.631 3.008 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.132 6.461 2.846 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.269 5.859 6.894 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.022 6.746 4.623 1.00 0.00 H new ATOM 47 N LYS A 33 2.820 3.408 2.828 1.00 0.00 N ATOM 48 CA LYS A 33 3.727 2.900 1.746 1.00 0.00 C ATOM 49 C LYS A 33 3.620 1.409 1.443 1.00 0.00 C ATOM 50 O LYS A 33 3.860 1.038 0.289 1.00 0.00 O ATOM 51 CB LYS A 33 5.237 3.276 1.892 1.00 0.00 C ATOM 52 CG LYS A 33 6.139 2.241 2.778 1.00 0.00 C ATOM 53 CD LYS A 33 7.123 0.974 2.377 1.00 0.00 C ATOM 54 CE LYS A 33 7.819 0.458 3.697 1.00 0.00 C ATOM 55 NZ LYS A 33 7.020 -0.324 4.605 1.00 0.00 N ATOM 0 H LYS A 33 3.307 3.815 3.627 1.00 0.00 H new ATOM 0 HA LYS A 33 3.324 3.450 0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.673 3.349 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.305 4.266 2.343 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.786 2.896 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.422 1.802 3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.545 0.174 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.872 1.288 1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.685 -0.139 3.410 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.195 1.325 4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.596 -0.598 5.427 1.00 0.00 H new ATOM 69 N ASN A 34 3.315 0.503 2.419 1.00 0.00 N ATOM 70 CA ASN A 34 2.234 -0.456 2.043 1.00 0.00 C ATOM 71 C ASN A 34 0.673 -0.355 1.811 1.00 0.00 C ATOM 72 O ASN A 34 0.456 -0.768 0.685 1.00 0.00 O ATOM 73 CB ASN A 34 2.226 -1.616 3.156 1.00 0.00 C ATOM 74 CG ASN A 34 1.713 -3.047 2.807 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.445 -3.125 2.374 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.421 -4.047 2.927 1.00 0.00 N flip ATOM 0 H ASN A 34 3.733 0.415 3.345 1.00 0.00 H new ATOM 0 HA ASN A 34 2.581 -0.436 1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.249 -1.721 3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.627 -1.255 3.992 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.381 -3.955 3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.047 -4.967 2.695 1.00 0.00 H new ATOM 83 N ARG A 35 -0.481 0.104 2.491 1.00 0.00 N ATOM 84 CA ARG A 35 -1.827 -0.281 1.942 1.00 0.00 C ATOM 85 C ARG A 35 -2.118 0.249 0.512 1.00 0.00 C ATOM 86 O ARG A 35 -2.855 -0.370 -0.260 1.00 0.00 O ATOM 87 CB ARG A 35 -3.136 -0.267 2.905 1.00 0.00 C ATOM 88 CG ARG A 35 -4.207 -1.177 2.070 1.00 0.00 C ATOM 89 CD ARG A 35 -3.790 -2.654 1.483 1.00 0.00 C ATOM 90 NE ARG A 35 -4.666 -3.657 2.203 1.00 0.00 N ATOM 91 CZ ARG A 35 -5.883 -4.068 1.798 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.553 -3.478 0.807 1.00 0.00 N ATOM 93 NH2 ARG A 35 -6.449 -5.109 2.414 1.00 0.00 N ATOM 0 H ARG A 35 -0.488 0.681 3.332 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.654 -1.355 1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.922 -0.692 3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.506 0.745 3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.073 -1.324 2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.540 -0.579 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.947 -2.703 0.405 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.735 -2.860 1.661 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.304 -4.056 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.146 -2.679 0.321 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.473 -3.825 0.536 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.960 -5.578 3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.370 -5.435 2.122 1.00 0.00 H new ATOM 107 N LYS A 36 -1.470 1.369 0.118 1.00 0.00 N ATOM 108 CA LYS A 36 -1.398 1.753 -1.305 1.00 0.00 C ATOM 109 C LYS A 36 -0.915 0.621 -2.276 1.00 0.00 C ATOM 110 O LYS A 36 -1.509 0.430 -3.342 1.00 0.00 O ATOM 111 CB LYS A 36 -0.254 2.848 -1.376 1.00 0.00 C ATOM 112 CG LYS A 36 1.256 2.511 -1.582 1.00 0.00 C ATOM 113 CD LYS A 36 2.173 3.762 -1.512 1.00 0.00 C ATOM 114 CE LYS A 36 2.099 4.687 -2.778 1.00 0.00 C ATOM 115 NZ LYS A 36 2.522 6.096 -2.476 1.00 0.00 N ATOM 0 H LYS A 36 -0.998 2.011 0.755 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.401 2.051 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.529 3.526 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.317 3.416 -0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.569 1.795 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.385 2.026 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.904 4.347 -0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.204 3.436 -1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.736 4.278 -3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.080 4.690 -3.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.457 6.671 -3.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.899 6.497 -1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.503 6.098 -2.132 1.00 0.00 H new ATOM 129 N LEU A 37 0.159 -0.121 -1.915 1.00 0.00 N ATOM 130 CA LEU A 37 1.132 -0.560 -2.909 1.00 0.00 C ATOM 131 C LEU A 37 1.017 -1.626 -4.043 1.00 0.00 C ATOM 132 O LEU A 37 1.310 -1.248 -5.181 1.00 0.00 O ATOM 133 CB LEU A 37 2.237 -1.279 -1.840 1.00 0.00 C ATOM 134 CG LEU A 37 2.052 -2.623 -0.824 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.517 -4.002 -1.389 1.00 0.00 C ATOM 136 CD2 LEU A 37 3.453 -2.853 -0.195 1.00 0.00 C ATOM 0 H LEU A 37 0.360 -0.417 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 37 1.230 0.319 -3.547 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.100 -1.521 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.539 -0.471 -1.174 1.00 0.00 H new ATOM 0 HG LEU A 37 1.236 -2.349 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.471 -4.733 -0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.521 -3.861 -1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.190 -4.362 -2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.414 -3.710 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.179 -3.045 -0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.751 -1.966 0.364 1.00 0.00 H new ATOM 148 N MET A 38 0.631 -2.909 -3.930 1.00 0.00 N ATOM 149 CA MET A 38 -0.179 -3.730 -4.820 1.00 0.00 C ATOM 150 C MET A 38 -1.700 -3.583 -4.790 1.00 0.00 C ATOM 151 O MET A 38 -2.341 -3.379 -5.826 1.00 0.00 O ATOM 152 CB MET A 38 0.179 -5.272 -4.642 1.00 0.00 C ATOM 153 CG MET A 38 1.291 -5.795 -5.582 1.00 0.00 C ATOM 154 SD MET A 38 0.909 -5.627 -7.400 1.00 0.00 S ATOM 155 CE MET A 38 -0.708 -6.480 -7.674 1.00 0.00 C ATOM 0 H MET A 38 0.918 -3.449 -3.114 1.00 0.00 H new ATOM 0 HA MET A 38 0.102 -3.326 -5.793 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.486 -5.442 -3.610 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.723 -5.861 -4.807 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.214 -5.257 -5.366 1.00 0.00 H new ATOM 0 HG3 MET A 38 1.474 -6.846 -5.358 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.981 -6.412 -8.727 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.619 -7.528 -7.389 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.478 -6.003 -7.068 1.00 0.00 H new ATOM 165 N GLU A 39 -2.296 -3.690 -3.574 1.00 0.00 N ATOM 166 CA GLU A 39 -3.696 -3.971 -3.314 1.00 0.00 C ATOM 167 C GLU A 39 -4.625 -2.743 -3.600 1.00 0.00 C ATOM 168 O GLU A 39 -5.742 -2.974 -4.077 1.00 0.00 O ATOM 169 CB GLU A 39 -3.993 -4.911 -2.039 1.00 0.00 C ATOM 170 CG GLU A 39 -2.744 -5.556 -1.328 1.00 0.00 C ATOM 171 CD GLU A 39 -1.847 -4.635 -0.479 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.506 -3.527 -0.961 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.473 -5.027 0.665 1.00 0.00 O ATOM 0 H GLU A 39 -1.764 -3.572 -2.712 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.029 -4.673 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.537 -4.321 -1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.656 -5.715 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.102 -6.360 -0.685 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.121 -6.015 -2.096 1.00 0.00 H new ATOM 181 N ILE A 40 -4.237 -1.430 -3.337 1.00 0.00 N ATOM 182 CA ILE A 40 -5.085 -0.247 -3.634 1.00 0.00 C ATOM 183 C ILE A 40 -5.165 0.177 -5.117 1.00 0.00 C ATOM 184 O ILE A 40 -6.206 0.705 -5.521 1.00 0.00 O ATOM 185 CB ILE A 40 -4.764 0.877 -2.609 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.593 0.585 -1.297 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.020 2.309 -3.145 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.527 1.571 -0.106 1.00 0.00 C ATOM 0 H ILE A 40 -3.338 -1.191 -2.920 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.126 -0.536 -3.489 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.694 0.858 -2.401 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.640 0.497 -1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.282 -0.392 -0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.773 3.036 -2.372 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.398 2.486 -4.022 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.070 2.413 -3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.159 1.206 0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.498 1.650 0.245 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.877 2.552 -0.426 1.00 0.00 H new ATOM 200 N ILE A 41 -4.095 -0.011 -5.943 1.00 0.00 N ATOM 201 CA ILE A 41 -3.718 0.950 -7.069 1.00 0.00 C ATOM 202 C ILE A 41 -4.887 1.203 -8.109 1.00 0.00 C ATOM 203 O ILE A 41 -4.989 2.275 -8.720 1.00 0.00 O ATOM 204 CB ILE A 41 -2.395 0.589 -7.829 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.214 0.162 -6.820 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.913 1.735 -8.808 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.335 1.334 -6.249 1.00 0.00 C ATOM 0 H ILE A 41 -3.468 -0.812 -5.865 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.531 1.880 -6.532 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.638 -0.276 -8.447 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.657 -0.375 -5.981 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.558 -0.539 -7.336 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.993 1.426 -9.305 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.684 1.923 -9.556 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.730 2.646 -8.239 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.426 0.927 -5.583 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.148 1.861 -7.072 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.968 2.027 -5.696 1.00 0.00 H new