USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 63 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 Set 1.1: A 11 TYR OH : rot 180:sc= 0.0138 USER MOD Set 1.2: A 13 CYS SG : rot 120:sc= 0.0978 USER MOD Single : A 4 ASN :FLIP amide:sc= -0.177 F(o=-1.3,f=-0.18) USER MOD Single : A 7 CYS SG : rot 180:sc= -1.74! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.659 -0.260 0.945 1.00 0.00 N ATOM 43 CA ASN A 4 -4.213 -1.578 0.687 1.00 0.00 C ATOM 44 C ASN A 4 -3.187 -2.644 1.078 1.00 0.00 C ATOM 45 O ASN A 4 -1.985 -2.440 0.922 1.00 0.00 O ATOM 46 CB ASN A 4 -4.539 -1.757 -0.798 1.00 0.00 C ATOM 47 CG ASN A 4 -5.979 -1.338 -1.098 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.883 -1.900 -0.301 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.251 -0.555 -1.993 1.00 0.00 N flip ATOM 0 HA ASN A 4 -5.127 -1.680 1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.851 -1.163 -1.399 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.393 -2.799 -1.083 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.507 -0.160 -2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.222 -0.295 -2.166 1.00 0.00 H new ATOM 56 N PRO A 5 -3.715 -3.788 1.592 1.00 0.00 N ATOM 57 CA PRO A 5 -2.858 -4.886 2.006 1.00 0.00 C ATOM 58 C PRO A 5 -2.311 -5.642 0.794 1.00 0.00 C ATOM 59 O PRO A 5 -1.240 -6.243 0.865 1.00 0.00 O ATOM 60 CB PRO A 5 -3.732 -5.750 2.901 1.00 0.00 C ATOM 61 CG PRO A 5 -5.167 -5.362 2.582 1.00 0.00 C ATOM 62 CD PRO A 5 -5.135 -4.064 1.791 1.00 0.00 C ATOM 0 HA PRO A 5 -1.971 -4.549 2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.562 -6.809 2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.505 -5.577 3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.656 -6.148 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.741 -5.235 3.500 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.656 -4.167 0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.623 -3.256 2.336 1.00 0.00 H new ATOM 70 N ALA A 6 -3.071 -5.587 -0.289 1.00 0.00 N ATOM 71 CA ALA A 6 -2.676 -6.260 -1.516 1.00 0.00 C ATOM 72 C ALA A 6 -1.397 -5.616 -2.055 1.00 0.00 C ATOM 73 O ALA A 6 -0.759 -6.156 -2.959 1.00 0.00 O ATOM 74 CB ALA A 6 -3.827 -6.205 -2.522 1.00 0.00 C ATOM 0 H ALA A 6 -3.958 -5.087 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.461 -7.312 -1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.531 -6.709 -3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.702 -6.701 -2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.070 -5.165 -2.741 1.00 0.00 H new ATOM 80 N CYS A 7 -1.061 -4.471 -1.480 1.00 0.00 N ATOM 81 CA CYS A 7 0.130 -3.748 -1.893 1.00 0.00 C ATOM 82 C CYS A 7 1.343 -4.404 -1.232 1.00 0.00 C ATOM 83 O CYS A 7 2.454 -4.336 -1.757 1.00 0.00 O ATOM 84 CB CYS A 7 0.032 -2.258 -1.556 1.00 0.00 C ATOM 85 SG CYS A 7 -1.456 -1.419 -2.209 1.00 0.00 S ATOM 0 H CYS A 7 -1.592 -4.026 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 7 0.235 -3.802 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.050 -2.143 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.916 -1.753 -1.945 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.435 -0.166 -1.862 1.00 0.00 H new ATOM 90 N GLY A 8 1.092 -5.025 -0.089 1.00 0.00 N ATOM 91 CA GLY A 8 2.149 -5.694 0.650 1.00 0.00 C ATOM 92 C GLY A 8 3.374 -4.788 0.794 1.00 0.00 C ATOM 93 O GLY A 8 3.379 -3.871 1.614 1.00 0.00 O ATOM 0 H GLY A 8 0.170 -5.079 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.784 -5.978 1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.430 -6.614 0.137 1.00 0.00 H new ATOM 97 N PRO A 9 4.409 -5.082 -0.036 1.00 0.00 N ATOM 98 CA PRO A 9 5.636 -4.305 -0.009 1.00 0.00 C ATOM 99 C PRO A 9 5.439 -2.945 -0.682 1.00 0.00 C ATOM 100 O PRO A 9 6.386 -2.173 -0.821 1.00 0.00 O ATOM 101 CB PRO A 9 6.667 -5.173 -0.713 1.00 0.00 C ATOM 102 CG PRO A 9 5.876 -6.193 -1.514 1.00 0.00 C ATOM 103 CD PRO A 9 4.439 -6.160 -1.021 1.00 0.00 C ATOM 0 HA PRO A 9 5.961 -4.067 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.303 -4.573 -1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.321 -5.664 0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.920 -5.960 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.300 -7.189 -1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.744 -5.968 -1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.152 -7.112 -0.575 1.00 0.00 H new ATOM 111 N LYS A 10 4.201 -2.693 -1.083 1.00 0.00 N ATOM 112 CA LYS A 10 3.868 -1.440 -1.739 1.00 0.00 C ATOM 113 C LYS A 10 2.839 -0.687 -0.895 1.00 0.00 C ATOM 114 O LYS A 10 2.399 0.400 -1.268 1.00 0.00 O ATOM 115 CB LYS A 10 3.416 -1.692 -3.179 1.00 0.00 C ATOM 116 CG LYS A 10 3.298 -0.378 -3.954 1.00 0.00 C ATOM 117 CD LYS A 10 2.005 -0.339 -4.771 1.00 0.00 C ATOM 118 CE LYS A 10 2.211 -0.961 -6.153 1.00 0.00 C ATOM 119 NZ LYS A 10 1.099 -0.594 -7.059 1.00 0.00 N ATOM 0 H LYS A 10 3.417 -3.335 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 10 4.749 -0.803 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.128 -2.350 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.454 -2.205 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.319 0.462 -3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.155 -0.264 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.219 -0.876 -4.240 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.670 0.693 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.157 -0.621 -6.574 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.273 -2.046 -6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.255 -1.025 -7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.201 -0.940 -6.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.059 0.441 -7.158 1.00 0.00 H new ATOM 133 N TYR A 11 2.483 -1.293 0.229 1.00 0.00 N ATOM 134 CA TYR A 11 1.513 -0.693 1.129 1.00 0.00 C ATOM 135 C TYR A 11 2.012 0.656 1.653 1.00 0.00 C ATOM 136 O TYR A 11 3.058 0.727 2.297 1.00 0.00 O ATOM 137 CB TYR A 11 1.373 -1.662 2.304 1.00 0.00 C ATOM 138 CG TYR A 11 0.504 -1.133 3.447 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.997 -0.164 4.297 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.773 -1.625 3.628 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.178 0.335 5.373 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.590 -1.127 4.703 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.075 -0.171 5.522 1.00 0.00 C ATOM 144 OH TYR A 11 -1.848 0.299 6.538 1.00 0.00 O ATOM 0 H TYR A 11 2.849 -2.194 0.537 1.00 0.00 H new ATOM 0 HA TYR A 11 0.568 -0.520 0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.948 -2.598 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.365 -1.892 2.692 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.996 0.220 4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.159 -2.383 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.551 1.093 6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.590 -1.504 4.856 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.718 -0.152 6.522 1.00 0.00 H new ATOM 154 N SER A 12 1.242 1.692 1.356 1.00 0.00 N ATOM 155 CA SER A 12 1.592 3.033 1.788 1.00 0.00 C ATOM 156 C SER A 12 0.328 3.808 2.166 1.00 0.00 C ATOM 157 O SER A 12 -0.511 4.090 1.313 1.00 0.00 O ATOM 158 CB SER A 12 2.365 3.779 0.698 1.00 0.00 C ATOM 159 OG SER A 12 3.745 3.919 1.023 1.00 0.00 O ATOM 0 H SER A 12 0.376 1.629 0.821 1.00 0.00 H new ATOM 0 HA SER A 12 2.237 2.952 2.663 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.268 3.244 -0.246 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.925 4.766 0.552 1.00 0.00 H new ATOM 0 HG SER A 12 4.204 4.399 0.302 1.00 0.00 H new ATOM 165 N CYS A 13 0.232 4.131 3.448 1.00 0.00 N ATOM 166 CA CYS A 13 -0.915 4.867 3.951 1.00 0.00 C ATOM 167 C CYS A 13 -0.444 6.260 4.374 1.00 0.00 C ATOM 168 O CYS A 13 -1.126 7.252 4.123 1.00 0.00 O ATOM 169 CB CYS A 13 -1.606 4.126 5.097 1.00 0.00 C ATOM 170 SG CYS A 13 -2.960 3.008 4.582 1.00 0.00 S ATOM 0 H CYS A 13 0.930 3.896 4.153 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.663 4.960 3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.859 3.544 5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.006 4.860 5.797 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.678 1.791 4.940 1.00 0.00 H new