USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= 0.0764 (180deg=0.0145) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.318 -4.543 4.228 1.00 99.99 N ATOM 2 CA ASP A 1 -6.181 -3.603 4.054 1.00 99.99 C ATOM 3 C ASP A 1 -6.307 -2.852 2.733 1.00 99.99 C ATOM 4 O ASP A 1 -6.528 -3.457 1.680 1.00 99.99 O ATOM 5 CB ASP A 1 -4.825 -4.386 4.198 1.00 99.99 C ATOM 6 CG ASP A 1 -3.627 -3.468 4.469 1.00 99.99 C ATOM 7 OD1 ASP A 1 -3.586 -2.857 5.571 1.00 99.99 O ATOM 8 OD2 ASP A 1 -2.726 -3.383 3.590 1.00 99.99 O ATOM 0 H1 ASP A 1 -7.217 -5.046 5.132 1.00 99.99 H new ATOM 0 H2 ASP A 1 -8.212 -4.011 4.226 1.00 99.99 H new ATOM 0 H3 ASP A 1 -7.322 -5.231 3.448 1.00 99.99 H new ATOM 0 HA ASP A 1 -6.198 -2.844 4.836 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -4.913 -5.108 5.010 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -4.641 -4.954 3.286 1.00 99.99 H new ATOM 15 N LYS A 2 -6.161 -1.487 2.792 1.00 99.99 N ATOM 16 CA LYS A 2 -6.352 -0.532 1.702 1.00 99.99 C ATOM 17 C LYS A 2 -5.058 0.286 1.538 1.00 99.99 C ATOM 18 O LYS A 2 -4.305 0.023 0.598 1.00 99.99 O ATOM 19 CB LYS A 2 -7.660 0.330 1.888 1.00 99.99 C ATOM 20 CG LYS A 2 -8.162 1.125 0.654 1.00 99.99 C ATOM 21 CD LYS A 2 -9.469 1.906 0.904 1.00 99.99 C ATOM 22 CE LYS A 2 -9.957 2.732 -0.301 1.00 99.99 C ATOM 23 NZ LYS A 2 -11.202 3.466 0.030 1.00 99.99 N ATOM 0 H LYS A 2 -5.892 -1.023 3.659 1.00 99.99 H new ATOM 0 HA LYS A 2 -6.528 -1.058 0.764 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -8.461 -0.335 2.211 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.487 1.037 2.699 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.386 1.825 0.344 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -8.316 0.433 -0.174 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -10.251 1.201 1.186 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.322 2.575 1.752 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -9.183 3.438 -0.601 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -10.134 2.073 -1.151 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -11.512 4.015 -0.797 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -11.945 2.788 0.293 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -11.024 4.111 0.826 1.00 99.99 H new ATOM 37 N ASN A 3 -4.808 1.300 2.422 1.00 99.99 N ATOM 38 CA ASN A 3 -3.797 2.320 2.298 1.00 99.99 C ATOM 39 C ASN A 3 -2.457 1.672 2.585 1.00 99.99 C ATOM 40 O ASN A 3 -1.558 1.960 1.796 1.00 99.99 O ATOM 41 CB ASN A 3 -4.088 3.611 3.143 1.00 99.99 C ATOM 42 CG ASN A 3 -3.252 4.829 2.687 1.00 99.99 C ATOM 43 OD1 ASN A 3 -3.492 5.391 1.611 1.00 99.99 O ATOM 44 ND2 ASN A 3 -2.254 5.231 3.536 1.00 99.99 N ATOM 0 H ASN A 3 -5.354 1.405 3.277 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.794 2.711 1.281 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.148 3.856 3.070 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.880 3.406 4.193 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -1.667 6.029 3.292 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -2.098 4.732 4.412 1.00 99.99 H new ATOM 51 N PRO A 4 -2.230 0.799 3.644 1.00 99.99 N ATOM 52 CA PRO A 4 -0.862 0.314 4.012 1.00 99.99 C ATOM 53 C PRO A 4 -0.064 -0.581 3.035 1.00 99.99 C ATOM 54 O PRO A 4 1.166 -0.550 3.155 1.00 99.99 O ATOM 55 CB PRO A 4 -1.034 -0.401 5.374 1.00 99.99 C ATOM 56 CG PRO A 4 -2.219 0.310 6.018 1.00 99.99 C ATOM 57 CD PRO A 4 -3.120 0.622 4.821 1.00 99.99 C ATOM 0 HA PRO A 4 -0.231 1.203 4.009 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.230 -1.465 5.244 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.136 -0.315 5.986 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -2.722 -0.323 6.749 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -1.912 1.216 6.540 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -3.829 -0.188 4.650 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -3.704 1.524 5.002 1.00 99.99 H new ATOM 65 N PHE A 5 -0.714 -1.319 2.075 1.00 99.99 N ATOM 66 CA PHE A 5 -0.035 -2.064 1.019 1.00 99.99 C ATOM 67 C PHE A 5 0.546 -1.083 -0.007 1.00 99.99 C ATOM 68 O PHE A 5 1.659 -1.300 -0.496 1.00 99.99 O ATOM 69 CB PHE A 5 -0.850 -3.275 0.411 1.00 99.99 C ATOM 70 CG PHE A 5 -1.985 -2.929 -0.543 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.697 -2.630 -1.886 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.330 -2.907 -0.115 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.704 -2.221 -2.762 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.343 -2.531 -1.007 1.00 99.99 C ATOM 75 CZ PHE A 5 -4.031 -2.163 -2.321 1.00 99.99 C ATOM 0 H PHE A 5 -1.730 -1.398 2.034 1.00 99.99 H new ATOM 0 HA PHE A 5 0.799 -2.596 1.476 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -0.151 -3.925 -0.115 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.265 -3.854 1.236 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.682 -2.718 -2.245 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.578 -3.180 0.900 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -2.459 -1.950 -3.778 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.372 -2.525 -0.678 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.811 -1.836 -2.992 1.00 99.99 H new ATOM 85 N LYS A 6 -0.214 0.000 -0.358 1.00 99.99 N ATOM 86 CA LYS A 6 0.133 1.070 -1.282 1.00 99.99 C ATOM 87 C LYS A 6 1.346 1.852 -0.773 1.00 99.99 C ATOM 88 O LYS A 6 2.178 2.254 -1.594 1.00 99.99 O ATOM 89 CB LYS A 6 -1.068 2.034 -1.592 1.00 99.99 C ATOM 90 CG LYS A 6 -2.303 1.350 -2.244 1.00 99.99 C ATOM 91 CD LYS A 6 -3.450 2.292 -2.689 1.00 99.99 C ATOM 92 CE LYS A 6 -4.228 2.981 -1.554 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.317 3.831 -2.094 1.00 99.99 N ATOM 0 H LYS A 6 -1.144 0.135 0.038 1.00 99.99 H new ATOM 0 HA LYS A 6 0.391 0.592 -2.227 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.382 2.510 -0.663 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.718 2.826 -2.254 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -1.964 0.788 -3.114 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.708 0.627 -1.536 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.032 3.062 -3.337 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -4.154 1.717 -3.290 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.647 2.228 -0.887 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -3.547 3.590 -0.960 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -5.826 4.284 -1.308 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -4.912 4.563 -2.712 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.978 3.243 -2.641 1.00 99.99 H new ATOM 107 N GLU A 7 1.472 2.058 0.580 1.00 99.99 N ATOM 108 CA GLU A 7 2.584 2.690 1.285 1.00 99.99 C ATOM 109 C GLU A 7 3.896 1.936 1.046 1.00 99.99 C ATOM 110 O GLU A 7 4.948 2.579 1.000 1.00 99.99 O ATOM 111 CB GLU A 7 2.338 2.867 2.830 1.00 99.99 C ATOM 112 CG GLU A 7 1.204 3.849 3.206 1.00 99.99 C ATOM 113 CD GLU A 7 1.038 3.976 4.725 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.928 4.585 5.377 1.00 99.99 O ATOM 115 OE2 GLU A 7 -0.005 3.493 5.246 1.00 99.99 O ATOM 0 H GLU A 7 0.741 1.759 1.225 1.00 99.99 H new ATOM 0 HA GLU A 7 2.660 3.692 0.863 1.00 99.99 H new ATOM 0 HB2 GLU A 7 2.110 1.892 3.260 1.00 99.99 H new ATOM 0 HB3 GLU A 7 3.263 3.211 3.292 1.00 99.99 H new ATOM 0 HG2 GLU A 7 1.417 4.830 2.781 1.00 99.99 H new ATOM 0 HG3 GLU A 7 0.267 3.508 2.766 1.00 99.99 H new ATOM 122 N LEU A 8 3.858 0.572 0.887 1.00 99.99 N ATOM 123 CA LEU A 8 4.981 -0.306 0.604 1.00 99.99 C ATOM 124 C LEU A 8 5.571 0.008 -0.767 1.00 99.99 C ATOM 125 O LEU A 8 6.795 0.041 -0.901 1.00 99.99 O ATOM 126 CB LEU A 8 4.679 -1.848 0.696 1.00 99.99 C ATOM 127 CG LEU A 8 3.852 -2.362 1.917 1.00 99.99 C ATOM 128 CD1 LEU A 8 3.605 -3.892 1.855 1.00 99.99 C ATOM 129 CD2 LEU A 8 4.417 -1.944 3.300 1.00 99.99 C ATOM 0 H LEU A 8 2.982 0.056 0.963 1.00 99.99 H new ATOM 0 HA LEU A 8 5.694 -0.097 1.401 1.00 99.99 H new ATOM 0 HB2 LEU A 8 4.150 -2.139 -0.212 1.00 99.99 H new ATOM 0 HB3 LEU A 8 5.633 -2.376 0.693 1.00 99.99 H new ATOM 0 HG LEU A 8 2.892 -1.855 1.826 1.00 99.99 H new ATOM 0 HD11 LEU A 8 3.026 -4.203 2.725 1.00 99.99 H new ATOM 0 HD12 LEU A 8 3.054 -4.135 0.947 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.561 -4.415 1.850 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.780 -2.344 4.089 1.00 99.99 H new ATOM 0 HD22 LEU A 8 5.427 -2.337 3.414 1.00 99.99 H new ATOM 0 HD23 LEU A 8 4.441 -0.856 3.370 1.00 99.99 H new ATOM 141 N LYS A 9 4.692 0.210 -1.793 1.00 99.99 N ATOM 142 CA LYS A 9 5.012 0.324 -3.207 1.00 99.99 C ATOM 143 C LYS A 9 5.755 1.633 -3.432 1.00 99.99 C ATOM 144 O LYS A 9 6.843 1.615 -4.024 1.00 99.99 O ATOM 145 CB LYS A 9 3.757 0.193 -4.148 1.00 99.99 C ATOM 146 CG LYS A 9 2.834 -1.042 -3.933 1.00 99.99 C ATOM 147 CD LYS A 9 3.485 -2.433 -4.127 1.00 99.99 C ATOM 148 CE LYS A 9 2.549 -3.641 -3.899 1.00 99.99 C ATOM 149 NZ LYS A 9 2.180 -3.820 -2.470 1.00 99.99 N ATOM 0 H LYS A 9 3.691 0.299 -1.621 1.00 99.99 H new ATOM 0 HA LYS A 9 5.649 -0.517 -3.480 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.152 1.092 -4.031 1.00 99.99 H new ATOM 0 HB3 LYS A 9 4.108 0.177 -5.180 1.00 99.99 H new ATOM 0 HG2 LYS A 9 2.429 -0.993 -2.922 1.00 99.99 H new ATOM 0 HG3 LYS A 9 1.991 -0.961 -4.619 1.00 99.99 H new ATOM 0 HD2 LYS A 9 3.884 -2.490 -5.140 1.00 99.99 H new ATOM 0 HD3 LYS A 9 4.332 -2.517 -3.446 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.643 -3.510 -4.490 1.00 99.99 H new ATOM 0 HE3 LYS A 9 3.037 -4.546 -4.260 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 1.337 -4.426 -2.402 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 2.969 -4.267 -1.961 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 1.975 -2.893 -2.046 1.00 99.99 H new ATOM 163 N GLY A 10 5.152 2.761 -2.957 1.00 99.99 N ATOM 164 CA GLY A 10 5.591 4.117 -3.180 1.00 99.99 C ATOM 165 C GLY A 10 6.803 4.385 -2.343 1.00 99.99 C ATOM 166 O GLY A 10 7.834 4.797 -2.883 1.00 99.99 O ATOM 0 H GLY A 10 4.309 2.717 -2.384 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.822 4.269 -4.234 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.795 4.817 -2.924 1.00 99.99 H new ATOM 170 N GLY A 11 6.652 4.191 -1.005 1.00 99.99 N ATOM 171 CA GLY A 11 7.524 4.680 0.037 1.00 99.99 C ATOM 172 C GLY A 11 8.769 3.863 0.043 1.00 99.99 C ATOM 173 O GLY A 11 9.865 4.402 -0.127 1.00 99.99 O ATOM 0 H GLY A 11 5.868 3.657 -0.630 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.762 5.730 -0.132 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.027 4.618 1.005 1.00 99.99 H new ATOM 177 N CYS A 12 8.611 2.524 0.269 1.00 99.99 N ATOM 178 CA CYS A 12 9.692 1.564 0.507 1.00 99.99 C ATOM 179 C CYS A 12 10.348 1.135 -0.830 1.00 99.99 C ATOM 180 O CYS A 12 9.637 0.598 -1.724 1.00 99.99 O ATOM 181 CB CYS A 12 9.261 0.291 1.303 1.00 99.99 C ATOM 182 SG CYS A 12 8.507 0.659 2.923 1.00 99.99 S ATOM 183 OXT CYS A 12 11.581 1.358 -0.960 1.00 99.99 O ATOM 0 H CYS A 12 7.690 2.086 0.288 1.00 99.99 H new ATOM 0 HA CYS A 12 10.409 2.094 1.133 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.551 -0.279 0.703 1.00 99.99 H new ATOM 0 HB3 CYS A 12 10.133 -0.345 1.454 1.00 99.99 H new ATOM 0 HG CYS A 12 8.179 -0.453 3.511 1.00 99.99 H new TER 188 CYS A 12