USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.484 -4.410 4.028 1.00 99.99 N ATOM 2 CA ASP A 1 -6.234 -3.636 3.816 1.00 99.99 C ATOM 3 C ASP A 1 -6.306 -2.953 2.455 1.00 99.99 C ATOM 4 O ASP A 1 -6.458 -3.607 1.423 1.00 99.99 O ATOM 5 CB ASP A 1 -4.996 -4.587 3.993 1.00 99.99 C ATOM 6 CG ASP A 1 -3.669 -3.841 4.195 1.00 99.99 C ATOM 7 OD1 ASP A 1 -3.149 -3.234 3.220 1.00 99.99 O ATOM 8 OD2 ASP A 1 -3.153 -3.882 5.341 1.00 99.99 O ATOM 0 H1 ASP A 1 -7.448 -4.881 4.954 1.00 99.99 H new ATOM 0 H2 ASP A 1 -8.300 -3.766 3.999 1.00 99.99 H new ATOM 0 H3 ASP A 1 -7.581 -5.125 3.279 1.00 99.99 H new ATOM 0 HA ASP A 1 -6.117 -2.846 4.558 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -5.170 -5.240 4.849 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -4.913 -5.228 3.115 1.00 99.99 H new ATOM 15 N LYS A 2 -6.199 -1.589 2.458 1.00 99.99 N ATOM 16 CA LYS A 2 -6.269 -0.693 1.301 1.00 99.99 C ATOM 17 C LYS A 2 -5.062 0.250 1.315 1.00 99.99 C ATOM 18 O LYS A 2 -4.188 0.107 0.460 1.00 99.99 O ATOM 19 CB LYS A 2 -7.628 0.097 1.167 1.00 99.99 C ATOM 20 CG LYS A 2 -8.898 -0.757 0.898 1.00 99.99 C ATOM 21 CD LYS A 2 -8.924 -1.497 -0.467 1.00 99.99 C ATOM 22 CE LYS A 2 -10.187 -2.329 -0.770 1.00 99.99 C ATOM 23 NZ LYS A 2 -10.321 -3.503 0.121 1.00 99.99 N ATOM 0 H LYS A 2 -6.054 -1.074 3.327 1.00 99.99 H new ATOM 0 HA LYS A 2 -6.237 -1.322 0.411 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.785 0.665 2.084 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.525 0.820 0.358 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -8.995 -1.495 1.694 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -9.771 -0.108 0.957 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -8.803 -0.758 -1.259 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -8.059 -2.159 -0.514 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -11.068 -1.696 -0.666 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -10.156 -2.665 -1.806 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -11.185 -4.028 -0.124 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -9.494 -4.123 0.005 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -10.378 -3.184 1.109 1.00 99.99 H new ATOM 37 N ASN A 3 -5.015 1.222 2.278 1.00 99.99 N ATOM 38 CA ASN A 3 -4.063 2.301 2.377 1.00 99.99 C ATOM 39 C ASN A 3 -2.719 1.731 2.781 1.00 99.99 C ATOM 40 O ASN A 3 -1.744 2.204 2.189 1.00 99.99 O ATOM 41 CB ASN A 3 -4.500 3.476 3.317 1.00 99.99 C ATOM 42 CG ASN A 3 -5.803 4.134 2.831 1.00 99.99 C ATOM 43 OD1 ASN A 3 -5.818 4.894 1.855 1.00 99.99 O ATOM 44 ND2 ASN A 3 -6.930 3.822 3.544 1.00 99.99 N ATOM 0 H ASN A 3 -5.696 1.246 3.037 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.999 2.763 1.392 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.638 3.100 4.331 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.708 4.223 3.359 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -7.830 4.222 3.277 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -6.870 3.190 4.342 1.00 99.99 H new ATOM 51 N PRO A 4 -2.560 0.720 3.725 1.00 99.99 N ATOM 52 CA PRO A 4 -1.219 0.228 4.162 1.00 99.99 C ATOM 53 C PRO A 4 -0.314 -0.515 3.152 1.00 99.99 C ATOM 54 O PRO A 4 0.898 -0.465 3.371 1.00 99.99 O ATOM 55 CB PRO A 4 -1.505 -0.677 5.388 1.00 99.99 C ATOM 56 CG PRO A 4 -2.792 -0.119 5.988 1.00 99.99 C ATOM 57 CD PRO A 4 -3.570 0.335 4.751 1.00 99.99 C ATOM 0 HA PRO A 4 -0.617 1.117 4.350 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.625 -1.719 5.092 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.686 -0.642 6.106 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.336 -0.875 6.554 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.596 0.709 6.669 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.210 -0.466 4.382 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.219 1.178 4.990 1.00 99.99 H new ATOM 65 N PHE A 5 -0.873 -1.202 2.106 1.00 99.99 N ATOM 66 CA PHE A 5 -0.116 -1.878 1.060 1.00 99.99 C ATOM 67 C PHE A 5 0.547 -0.847 0.148 1.00 99.99 C ATOM 68 O PHE A 5 1.687 -1.053 -0.268 1.00 99.99 O ATOM 69 CB PHE A 5 -0.882 -3.039 0.311 1.00 99.99 C ATOM 70 CG PHE A 5 -1.971 -2.643 -0.682 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.617 -2.144 -1.953 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.341 -2.828 -0.402 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.585 -1.734 -2.861 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.317 -2.472 -1.344 1.00 99.99 C ATOM 75 CZ PHE A 5 -3.940 -1.888 -2.557 1.00 99.99 C ATOM 0 H PHE A 5 -1.882 -1.289 1.986 1.00 99.99 H new ATOM 0 HA PHE A 5 0.678 -2.440 1.552 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -0.144 -3.639 -0.222 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.333 -3.684 1.065 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.574 -2.080 -2.225 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.641 -3.248 0.547 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -2.290 -1.296 -3.803 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.361 -2.649 -1.132 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.693 -1.557 -3.257 1.00 99.99 H new ATOM 85 N LYS A 6 -0.185 0.261 -0.196 1.00 99.99 N ATOM 86 CA LYS A 6 0.190 1.372 -1.061 1.00 99.99 C ATOM 87 C LYS A 6 1.446 2.080 -0.545 1.00 99.99 C ATOM 88 O LYS A 6 2.287 2.474 -1.357 1.00 99.99 O ATOM 89 CB LYS A 6 -0.968 2.411 -1.270 1.00 99.99 C ATOM 90 CG LYS A 6 -2.261 1.844 -1.916 1.00 99.99 C ATOM 91 CD LYS A 6 -3.460 2.818 -1.922 1.00 99.99 C ATOM 92 CE LYS A 6 -4.756 2.220 -2.514 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.877 3.185 -2.412 1.00 99.99 N ATOM 0 H LYS A 6 -1.129 0.386 0.169 1.00 99.99 H new ATOM 0 HA LYS A 6 0.403 0.930 -2.034 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.225 2.843 -0.303 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.596 3.224 -1.894 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.041 1.554 -2.943 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.549 0.937 -1.384 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.656 3.142 -0.900 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.189 3.707 -2.492 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.594 1.953 -3.558 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -5.012 1.301 -1.986 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -6.737 2.762 -2.816 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -6.043 3.420 -1.413 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.638 4.051 -2.936 1.00 99.99 H new ATOM 107 N GLU A 7 1.572 2.232 0.805 1.00 99.99 N ATOM 108 CA GLU A 7 2.679 2.824 1.533 1.00 99.99 C ATOM 109 C GLU A 7 3.968 2.036 1.325 1.00 99.99 C ATOM 110 O GLU A 7 5.036 2.657 1.303 1.00 99.99 O ATOM 111 CB GLU A 7 2.368 2.985 3.065 1.00 99.99 C ATOM 112 CG GLU A 7 1.229 3.976 3.413 1.00 99.99 C ATOM 113 CD GLU A 7 0.974 4.015 4.926 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.836 4.557 5.670 1.00 99.99 O ATOM 115 OE2 GLU A 7 -0.103 3.518 5.352 1.00 99.99 O ATOM 0 H GLU A 7 0.837 1.914 1.437 1.00 99.99 H new ATOM 0 HA GLU A 7 2.820 3.824 1.123 1.00 99.99 H new ATOM 0 HB2 GLU A 7 2.111 2.006 3.471 1.00 99.99 H new ATOM 0 HB3 GLU A 7 3.277 3.311 3.570 1.00 99.99 H new ATOM 0 HG2 GLU A 7 1.490 4.973 3.059 1.00 99.99 H new ATOM 0 HG3 GLU A 7 0.316 3.682 2.895 1.00 99.99 H new ATOM 122 N LEU A 8 3.894 0.668 1.188 1.00 99.99 N ATOM 123 CA LEU A 8 5.008 -0.266 1.076 1.00 99.99 C ATOM 124 C LEU A 8 5.692 -0.032 -0.259 1.00 99.99 C ATOM 125 O LEU A 8 6.900 0.201 -0.299 1.00 99.99 O ATOM 126 CB LEU A 8 4.636 -1.798 1.236 1.00 99.99 C ATOM 127 CG LEU A 8 3.674 -2.212 2.400 1.00 99.99 C ATOM 128 CD1 LEU A 8 3.431 -3.740 2.421 1.00 99.99 C ATOM 129 CD2 LEU A 8 4.088 -1.690 3.799 1.00 99.99 C ATOM 0 H LEU A 8 2.994 0.190 1.154 1.00 99.99 H new ATOM 0 HA LEU A 8 5.667 -0.059 1.919 1.00 99.99 H new ATOM 0 HB2 LEU A 8 4.187 -2.130 0.300 1.00 99.99 H new ATOM 0 HB3 LEU A 8 5.565 -2.354 1.359 1.00 99.99 H new ATOM 0 HG LEU A 8 2.733 -1.710 2.175 1.00 99.99 H new ATOM 0 HD11 LEU A 8 2.759 -3.990 3.242 1.00 99.99 H new ATOM 0 HD12 LEU A 8 2.982 -4.050 1.477 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.380 -4.258 2.559 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.364 -2.026 4.541 1.00 99.99 H new ATOM 0 HD22 LEU A 8 5.075 -2.076 4.054 1.00 99.99 H new ATOM 0 HD23 LEU A 8 4.117 -0.600 3.787 1.00 99.99 H new ATOM 141 N LYS A 9 4.892 -0.116 -1.364 1.00 99.99 N ATOM 142 CA LYS A 9 5.321 -0.085 -2.752 1.00 99.99 C ATOM 143 C LYS A 9 5.851 1.298 -3.100 1.00 99.99 C ATOM 144 O LYS A 9 6.931 1.397 -3.688 1.00 99.99 O ATOM 145 CB LYS A 9 4.239 -0.636 -3.756 1.00 99.99 C ATOM 146 CG LYS A 9 2.797 -0.053 -3.684 1.00 99.99 C ATOM 147 CD LYS A 9 1.770 -0.655 -4.675 1.00 99.99 C ATOM 148 CE LYS A 9 1.883 -0.216 -6.154 1.00 99.99 C ATOM 149 NZ LYS A 9 1.568 1.223 -6.338 1.00 99.99 N ATOM 0 H LYS A 9 3.880 -0.212 -1.280 1.00 99.99 H new ATOM 0 HA LYS A 9 6.147 -0.786 -2.868 1.00 99.99 H new ATOM 0 HB2 LYS A 9 4.612 -0.475 -4.767 1.00 99.99 H new ATOM 0 HB3 LYS A 9 4.169 -1.714 -3.610 1.00 99.99 H new ATOM 0 HG2 LYS A 9 2.420 -0.194 -2.671 1.00 99.99 H new ATOM 0 HG3 LYS A 9 2.852 1.022 -3.857 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.857 -1.741 -4.636 1.00 99.99 H new ATOM 0 HD3 LYS A 9 0.770 -0.403 -4.322 1.00 99.99 H new ATOM 0 HE2 LYS A 9 2.893 -0.414 -6.514 1.00 99.99 H new ATOM 0 HE3 LYS A 9 1.205 -0.815 -6.762 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 1.657 1.472 -7.344 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 0.596 1.409 -6.020 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 2.231 1.798 -5.779 1.00 99.99 H new ATOM 163 N GLY A 10 5.075 2.361 -2.742 1.00 99.99 N ATOM 164 CA GLY A 10 5.319 3.751 -3.043 1.00 99.99 C ATOM 165 C GLY A 10 6.538 4.259 -2.325 1.00 99.99 C ATOM 166 O GLY A 10 7.379 4.910 -2.953 1.00 99.99 O ATOM 0 H GLY A 10 4.218 2.233 -2.204 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.449 3.875 -4.118 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.451 4.345 -2.756 1.00 99.99 H new ATOM 170 N GLY A 11 6.620 3.981 -0.991 1.00 99.99 N ATOM 171 CA GLY A 11 7.579 4.521 -0.057 1.00 99.99 C ATOM 172 C GLY A 11 8.934 3.952 -0.338 1.00 99.99 C ATOM 173 O GLY A 11 9.892 4.708 -0.519 1.00 99.99 O ATOM 0 H GLY A 11 5.970 3.336 -0.542 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.607 5.608 -0.137 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.279 4.284 0.964 1.00 99.99 H new ATOM 177 N CYS A 12 9.034 2.593 -0.355 1.00 99.99 N ATOM 178 CA CYS A 12 10.263 1.810 -0.501 1.00 99.99 C ATOM 179 C CYS A 12 10.622 1.667 -1.998 1.00 99.99 C ATOM 180 O CYS A 12 11.711 2.175 -2.378 1.00 99.99 O ATOM 181 CB CYS A 12 10.198 0.394 0.149 1.00 99.99 C ATOM 182 SG CYS A 12 9.853 0.429 1.937 1.00 99.99 S ATOM 183 OXT CYS A 12 9.829 1.065 -2.776 1.00 99.99 O ATOM 0 H CYS A 12 8.210 1.999 -0.262 1.00 99.99 H new ATOM 0 HA CYS A 12 11.034 2.363 0.036 1.00 99.99 H new ATOM 0 HB2 CYS A 12 9.426 -0.191 -0.350 1.00 99.99 H new ATOM 0 HB3 CYS A 12 11.145 -0.118 -0.020 1.00 99.99 H new ATOM 0 HG CYS A 12 9.814 -0.787 2.395 1.00 99.99 H new TER 188 CYS A 12