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+ 178:sc= -0.0743 (180deg=-0.0878) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.040 -3.182 3.977 1.00 99.99 N ATOM 2 CA ASP A 1 -3.298 -3.649 4.618 1.00 99.99 C ATOM 3 C ASP A 1 -4.422 -3.635 3.589 1.00 99.99 C ATOM 4 O ASP A 1 -4.845 -4.705 3.145 1.00 99.99 O ATOM 5 CB ASP A 1 -3.617 -2.856 5.936 1.00 99.99 C ATOM 6 CG ASP A 1 -2.490 -2.978 6.978 1.00 99.99 C ATOM 7 OD1 ASP A 1 -2.253 -4.110 7.482 1.00 99.99 O ATOM 8 OD2 ASP A 1 -1.863 -1.930 7.286 1.00 99.99 O ATOM 0 H1 ASP A 1 -1.278 -3.158 4.684 1.00 99.99 H new ATOM 0 H2 ASP A 1 -1.779 -3.833 3.209 1.00 99.99 H new ATOM 0 H3 ASP A 1 -2.182 -2.228 3.588 1.00 99.99 H new ATOM 0 HA ASP A 1 -3.180 -4.680 4.951 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -3.775 -1.805 5.696 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -4.547 -3.228 6.365 1.00 99.99 H new ATOM 15 N LYS A 2 -4.912 -2.418 3.173 1.00 99.99 N ATOM 16 CA LYS A 2 -5.861 -2.160 2.085 1.00 99.99 C ATOM 17 C LYS A 2 -5.381 -0.875 1.404 1.00 99.99 C ATOM 18 O LYS A 2 -4.795 -0.947 0.321 1.00 99.99 O ATOM 19 CB LYS A 2 -7.384 -2.084 2.492 1.00 99.99 C ATOM 20 CG LYS A 2 -8.016 -3.402 3.015 1.00 99.99 C ATOM 21 CD LYS A 2 -9.552 -3.378 3.217 1.00 99.99 C ATOM 22 CE LYS A 2 -10.072 -2.499 4.375 1.00 99.99 C ATOM 23 NZ LYS A 2 -11.552 -2.575 4.467 1.00 99.99 N ATOM 0 H LYS A 2 -4.623 -1.554 3.631 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.856 -3.019 1.414 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.496 -1.320 3.262 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.955 -1.750 1.626 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.773 -4.202 2.316 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -7.547 -3.656 3.966 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -10.014 -3.035 2.292 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.892 -4.400 3.383 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -9.627 -2.826 5.315 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.765 -1.465 4.220 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -11.882 -1.977 5.251 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -11.973 -2.241 3.576 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -11.839 -3.560 4.638 1.00 99.99 H new ATOM 37 N ASN A 3 -5.629 0.314 2.032 1.00 99.99 N ATOM 38 CA ASN A 3 -5.188 1.624 1.606 1.00 99.99 C ATOM 39 C ASN A 3 -3.696 1.730 1.888 1.00 99.99 C ATOM 40 O ASN A 3 -3.027 2.327 1.039 1.00 99.99 O ATOM 41 CB ASN A 3 -5.995 2.818 2.221 1.00 99.99 C ATOM 42 CG ASN A 3 -7.457 2.803 1.740 1.00 99.99 C ATOM 43 OD1 ASN A 3 -7.759 3.240 0.621 1.00 99.99 O ATOM 44 ND2 ASN A 3 -8.375 2.290 2.612 1.00 99.99 N ATOM 0 H ASN A 3 -6.174 0.356 2.893 1.00 99.99 H new ATOM 0 HA ASN A 3 -5.384 1.715 0.538 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.966 2.759 3.309 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -5.526 3.761 1.940 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -9.361 2.254 2.352 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -8.075 1.942 3.523 1.00 99.99 H new ATOM 51 N PRO A 4 -3.085 1.164 3.004 1.00 99.99 N ATOM 52 CA PRO A 4 -1.612 1.000 3.172 1.00 99.99 C ATOM 53 C PRO A 4 -0.808 0.085 2.206 1.00 99.99 C ATOM 54 O PRO A 4 0.405 0.022 2.401 1.00 99.99 O ATOM 55 CB PRO A 4 -1.456 0.510 4.639 1.00 99.99 C ATOM 56 CG PRO A 4 -2.656 1.091 5.387 1.00 99.99 C ATOM 57 CD PRO A 4 -3.759 1.052 4.327 1.00 99.99 C ATOM 0 HA PRO A 4 -1.164 1.961 2.918 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.449 -0.579 4.692 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.517 0.856 5.072 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -2.914 0.496 6.263 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.464 2.106 5.736 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.328 0.125 4.394 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.465 1.870 4.472 1.00 99.99 H new ATOM 65 N PHE A 5 -1.418 -0.459 1.105 1.00 99.99 N ATOM 66 CA PHE A 5 -0.736 -0.983 -0.077 1.00 99.99 C ATOM 67 C PHE A 5 -0.049 0.146 -0.838 1.00 99.99 C ATOM 68 O PHE A 5 1.045 -0.070 -1.362 1.00 99.99 O ATOM 69 CB PHE A 5 -1.650 -1.809 -1.054 1.00 99.99 C ATOM 70 CG PHE A 5 -2.181 -3.103 -0.452 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.377 -3.956 0.339 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.504 -3.502 -0.733 1.00 99.99 C ATOM 73 CE1 PHE A 5 -1.890 -5.141 0.867 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.025 -4.682 -0.190 1.00 99.99 C ATOM 75 CZ PHE A 5 -3.224 -5.490 0.616 1.00 99.99 C ATOM 0 H PHE A 5 -2.433 -0.537 1.036 1.00 99.99 H new ATOM 0 HA PHE A 5 -0.000 -1.689 0.307 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -2.493 -1.189 -1.360 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.084 -2.044 -1.955 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.350 -3.686 0.537 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -4.122 -2.891 -1.374 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -1.263 -5.785 1.465 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.046 -4.966 -0.395 1.00 99.99 H new ATOM 0 HZ PHE A 5 -3.634 -6.390 1.050 1.00 99.99 H new ATOM 85 N LYS A 6 -0.685 1.357 -0.914 1.00 99.99 N ATOM 86 CA LYS A 6 -0.183 2.589 -1.513 1.00 99.99 C ATOM 87 C LYS A 6 1.075 3.059 -0.776 1.00 99.99 C ATOM 88 O LYS A 6 2.043 3.457 -1.432 1.00 99.99 O ATOM 89 CB LYS A 6 -1.270 3.723 -1.545 1.00 99.99 C ATOM 90 CG LYS A 6 -2.528 3.419 -2.413 1.00 99.99 C ATOM 91 CD LYS A 6 -3.711 4.406 -2.263 1.00 99.99 C ATOM 92 CE LYS A 6 -3.485 5.834 -2.808 1.00 99.99 C ATOM 93 NZ LYS A 6 -4.677 6.686 -2.595 1.00 99.99 N ATOM 0 H LYS A 6 -1.620 1.482 -0.527 1.00 99.99 H new ATOM 0 HA LYS A 6 0.072 2.370 -2.550 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.594 3.921 -0.523 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.806 4.637 -1.916 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.226 3.401 -3.460 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.882 2.418 -2.166 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -4.578 3.980 -2.768 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.963 4.480 -1.205 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -2.622 6.282 -2.314 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -3.254 5.787 -3.872 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -4.495 7.638 -2.971 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -5.494 6.270 -3.087 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -4.881 6.749 -1.577 1.00 99.99 H new ATOM 107 N GLU A 7 1.055 3.007 0.589 1.00 99.99 N ATOM 108 CA GLU A 7 2.138 3.350 1.493 1.00 99.99 C ATOM 109 C GLU A 7 3.282 2.348 1.343 1.00 99.99 C ATOM 110 O GLU A 7 4.439 2.772 1.352 1.00 99.99 O ATOM 111 CB GLU A 7 1.630 3.484 2.975 1.00 99.99 C ATOM 112 CG GLU A 7 2.593 4.071 4.048 1.00 99.99 C ATOM 113 CD GLU A 7 3.140 5.450 3.657 1.00 99.99 C ATOM 114 OE1 GLU A 7 2.353 6.434 3.634 1.00 99.99 O ATOM 115 OE2 GLU A 7 4.369 5.539 3.384 1.00 99.99 O ATOM 0 H GLU A 7 0.222 2.704 1.093 1.00 99.99 H new ATOM 0 HA GLU A 7 2.528 4.332 1.223 1.00 99.99 H new ATOM 0 HB2 GLU A 7 0.734 4.104 2.962 1.00 99.99 H new ATOM 0 HB3 GLU A 7 1.327 2.492 3.311 1.00 99.99 H new ATOM 0 HG2 GLU A 7 2.067 4.149 4.999 1.00 99.99 H new ATOM 0 HG3 GLU A 7 3.425 3.383 4.199 1.00 99.99 H new ATOM 122 N LEU A 8 2.970 1.023 1.219 1.00 99.99 N ATOM 123 CA LEU A 8 3.879 -0.118 1.101 1.00 99.99 C ATOM 124 C LEU A 8 4.708 0.009 -0.175 1.00 99.99 C ATOM 125 O LEU A 8 5.920 -0.207 -0.131 1.00 99.99 O ATOM 126 CB LEU A 8 3.078 -1.469 1.213 1.00 99.99 C ATOM 127 CG LEU A 8 3.842 -2.838 1.262 1.00 99.99 C ATOM 128 CD1 LEU A 8 4.953 -2.921 2.345 1.00 99.99 C ATOM 129 CD2 LEU A 8 2.857 -4.028 1.370 1.00 99.99 C ATOM 0 H LEU A 8 1.996 0.721 1.199 1.00 99.99 H new ATOM 0 HA LEU A 8 4.589 -0.124 1.928 1.00 99.99 H new ATOM 0 HB2 LEU A 8 2.466 -1.408 2.113 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.394 -1.511 0.365 1.00 99.99 H new ATOM 0 HG LEU A 8 4.370 -2.904 0.311 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.427 -3.902 2.306 1.00 99.99 H new ATOM 0 HD12 LEU A 8 5.700 -2.149 2.160 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.512 -2.770 3.331 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.417 -4.962 1.402 1.00 99.99 H new ATOM 0 HD22 LEU A 8 2.265 -3.929 2.280 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.194 -4.032 0.504 1.00 99.99 H new ATOM 141 N LYS A 9 4.053 0.381 -1.320 1.00 99.99 N ATOM 142 CA LYS A 9 4.641 0.633 -2.627 1.00 99.99 C ATOM 143 C LYS A 9 5.562 1.851 -2.557 1.00 99.99 C ATOM 144 O LYS A 9 6.653 1.795 -3.131 1.00 99.99 O ATOM 145 CB LYS A 9 3.546 0.758 -3.754 1.00 99.99 C ATOM 146 CG LYS A 9 4.054 0.704 -5.225 1.00 99.99 C ATOM 147 CD LYS A 9 2.951 0.756 -6.306 1.00 99.99 C ATOM 148 CE LYS A 9 3.485 0.696 -7.755 1.00 99.99 C ATOM 149 NZ LYS A 9 2.380 0.724 -8.741 1.00 99.99 N ATOM 0 H LYS A 9 3.042 0.514 -1.328 1.00 99.99 H new ATOM 0 HA LYS A 9 5.248 -0.228 -2.907 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.820 -0.043 -3.614 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.015 1.699 -3.611 1.00 99.99 H new ATOM 0 HG2 LYS A 9 4.738 1.537 -5.387 1.00 99.99 H new ATOM 0 HG3 LYS A 9 4.629 -0.212 -5.360 1.00 99.99 H new ATOM 0 HD2 LYS A 9 2.264 -0.075 -6.149 1.00 99.99 H new ATOM 0 HD3 LYS A 9 2.376 1.673 -6.180 1.00 99.99 H new ATOM 0 HE2 LYS A 9 4.154 1.538 -7.933 1.00 99.99 H new ATOM 0 HE3 LYS A 9 4.072 -0.212 -7.890 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 2.772 0.682 -9.703 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 1.756 -0.093 -8.586 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 1.835 1.602 -8.627 1.00 99.99 H new ATOM 163 N GLY A 10 5.125 2.943 -1.857 1.00 99.99 N ATOM 164 CA GLY A 10 5.797 4.216 -1.700 1.00 99.99 C ATOM 165 C GLY A 10 7.128 4.075 -1.003 1.00 99.99 C ATOM 166 O GLY A 10 8.094 4.716 -1.429 1.00 99.99 O ATOM 0 H GLY A 10 4.231 2.927 -1.365 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.948 4.669 -2.680 1.00 99.99 H new ATOM 0 HA3 GLY A 10 5.160 4.893 -1.131 1.00 99.99 H new ATOM 170 N GLY A 11 7.172 3.254 0.085 1.00 99.99 N ATOM 171 CA GLY A 11 8.307 3.005 0.950 1.00 99.99 C ATOM 172 C GLY A 11 9.368 2.249 0.201 1.00 99.99 C ATOM 173 O GLY A 11 10.530 2.670 0.188 1.00 99.99 O ATOM 0 H GLY A 11 6.350 2.726 0.379 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.711 3.949 1.315 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.991 2.435 1.824 1.00 99.99 H new ATOM 177 N CYS A 12 8.967 1.101 -0.436 1.00 99.99 N ATOM 178 CA CYS A 12 9.814 0.136 -1.134 1.00 99.99 C ATOM 179 C CYS A 12 10.389 0.723 -2.448 1.00 99.99 C ATOM 180 O CYS A 12 9.592 1.121 -3.344 1.00 99.99 O ATOM 181 CB CYS A 12 9.068 -1.204 -1.418 1.00 99.99 C ATOM 182 SG CYS A 12 10.149 -2.550 -2.008 1.00 99.99 S ATOM 183 OXT CYS A 12 11.643 0.774 -2.562 1.00 99.99 O ATOM 0 H CYS A 12 7.984 0.831 -0.464 1.00 99.99 H new ATOM 0 HA CYS A 12 10.646 -0.082 -0.465 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.567 -1.529 -0.506 1.00 99.99 H new ATOM 0 HB3 CYS A 12 8.291 -1.024 -2.161 1.00 99.99 H new ATOM 0 HG CYS A 12 9.438 -3.619 -2.213 1.00 99.99 H new TER 188 CYS A 12