USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 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 Single : A 4 ASN : amide:sc= -1.65 K(o=-1.7,f=-6.3!) USER MOD Single : A 7 CYS SG : rot 180:sc= -4.37! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.652 -0.250 1.199 1.00 0.00 N ATOM 43 CA ASN A 4 -4.250 -1.565 1.041 1.00 0.00 C ATOM 44 C ASN A 4 -3.243 -2.633 1.470 1.00 0.00 C ATOM 45 O ASN A 4 -2.035 -2.432 1.363 1.00 0.00 O ATOM 46 CB ASN A 4 -4.623 -1.828 -0.420 1.00 0.00 C ATOM 47 CG ASN A 4 -6.110 -2.167 -0.553 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.834 -2.290 0.421 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.521 -2.308 -1.810 1.00 0.00 N ATOM 0 HA ASN A 4 -5.149 -1.603 1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.391 -0.950 -1.022 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.022 -2.650 -0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.496 -2.533 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.861 -2.191 -2.579 1.00 0.00 H new ATOM 56 N PRO A 5 -3.792 -3.777 1.961 1.00 0.00 N ATOM 57 CA PRO A 5 -2.956 -4.878 2.408 1.00 0.00 C ATOM 58 C PRO A 5 -2.362 -5.633 1.217 1.00 0.00 C ATOM 59 O PRO A 5 -1.258 -6.167 1.305 1.00 0.00 O ATOM 60 CB PRO A 5 -3.867 -5.741 3.264 1.00 0.00 C ATOM 61 CG PRO A 5 -5.287 -5.349 2.889 1.00 0.00 C ATOM 62 CD PRO A 5 -5.219 -4.050 2.102 1.00 0.00 C ATOM 0 HA PRO A 5 -2.092 -4.544 2.982 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.692 -6.800 3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.682 -5.571 4.325 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.755 -6.133 2.293 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.897 -5.222 3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.701 -4.150 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.727 -3.241 2.628 1.00 0.00 H new ATOM 70 N ALA A 6 -3.121 -5.653 0.131 1.00 0.00 N ATOM 71 CA ALA A 6 -2.684 -6.334 -1.075 1.00 0.00 C ATOM 72 C ALA A 6 -1.494 -5.584 -1.675 1.00 0.00 C ATOM 73 O ALA A 6 -0.847 -6.076 -2.599 1.00 0.00 O ATOM 74 CB ALA A 6 -3.856 -6.445 -2.052 1.00 0.00 C ATOM 0 H ALA A 6 -4.036 -5.208 0.062 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.354 -7.347 -0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.528 -6.956 -2.957 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.664 -7.011 -1.588 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.212 -5.447 -2.308 1.00 0.00 H new ATOM 80 N CYS A 7 -1.239 -4.406 -1.126 1.00 0.00 N ATOM 81 CA CYS A 7 -0.137 -3.583 -1.596 1.00 0.00 C ATOM 82 C CYS A 7 1.170 -4.194 -1.086 1.00 0.00 C ATOM 83 O CYS A 7 2.213 -4.060 -1.725 1.00 0.00 O ATOM 84 CB CYS A 7 -0.294 -2.125 -1.160 1.00 0.00 C ATOM 85 SG CYS A 7 -1.902 -1.364 -1.586 1.00 0.00 S ATOM 0 H CYS A 7 -1.777 -4.001 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.129 -3.569 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.155 -2.067 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.502 -1.537 -1.616 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.924 -0.133 -1.168 1.00 0.00 H new ATOM 90 N GLY A 8 1.071 -4.853 0.059 1.00 0.00 N ATOM 91 CA GLY A 8 2.233 -5.485 0.661 1.00 0.00 C ATOM 92 C GLY A 8 3.418 -4.518 0.714 1.00 0.00 C ATOM 93 O GLY A 8 3.441 -3.604 1.537 1.00 0.00 O ATOM 0 H GLY A 8 0.204 -4.963 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.988 -5.821 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.507 -6.371 0.088 1.00 0.00 H new ATOM 97 N PRO A 9 4.397 -4.758 -0.198 1.00 0.00 N ATOM 98 CA PRO A 9 5.582 -3.920 -0.262 1.00 0.00 C ATOM 99 C PRO A 9 5.263 -2.569 -0.909 1.00 0.00 C ATOM 100 O PRO A 9 6.160 -1.759 -1.135 1.00 0.00 O ATOM 101 CB PRO A 9 6.596 -4.731 -1.051 1.00 0.00 C ATOM 102 CG PRO A 9 5.796 -5.789 -1.794 1.00 0.00 C ATOM 103 CD PRO A 9 4.403 -5.831 -1.189 1.00 0.00 C ATOM 0 HA PRO A 9 5.974 -3.669 0.724 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.147 -4.098 -1.747 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.330 -5.190 -0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.744 -5.552 -2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.279 -6.763 -1.708 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.637 -5.673 -1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.201 -6.798 -0.727 1.00 0.00 H new ATOM 111 N LYS A 10 3.983 -2.371 -1.187 1.00 0.00 N ATOM 112 CA LYS A 10 3.535 -1.133 -1.804 1.00 0.00 C ATOM 113 C LYS A 10 2.628 -0.382 -0.828 1.00 0.00 C ATOM 114 O LYS A 10 2.189 0.731 -1.113 1.00 0.00 O ATOM 115 CB LYS A 10 2.882 -1.415 -3.158 1.00 0.00 C ATOM 116 CG LYS A 10 2.674 -0.120 -3.946 1.00 0.00 C ATOM 117 CD LYS A 10 1.357 -0.158 -4.725 1.00 0.00 C ATOM 118 CE LYS A 10 1.360 0.871 -5.857 1.00 0.00 C ATOM 119 NZ LYS A 10 1.917 0.280 -7.094 1.00 0.00 N ATOM 0 H LYS A 10 3.242 -3.046 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 10 4.384 -0.483 -2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.508 -2.098 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.923 -1.911 -3.007 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.672 0.729 -3.263 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.505 0.028 -4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.202 -1.156 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.525 0.041 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.344 1.222 -6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.950 1.740 -5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.912 0.992 -7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.893 -0.033 -6.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.338 -0.535 -7.381 1.00 0.00 H new ATOM 133 N TYR A 11 2.373 -1.021 0.305 1.00 0.00 N ATOM 134 CA TYR A 11 1.526 -0.427 1.325 1.00 0.00 C ATOM 135 C TYR A 11 2.173 0.830 1.911 1.00 0.00 C ATOM 136 O TYR A 11 3.230 0.755 2.534 1.00 0.00 O ATOM 137 CB TYR A 11 1.393 -1.479 2.428 1.00 0.00 C ATOM 138 CG TYR A 11 0.532 -1.034 3.612 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.779 -0.655 3.408 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.066 -1.012 4.884 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.590 -0.236 4.522 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.256 -0.593 5.998 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.032 -0.226 5.762 1.00 0.00 C ATOM 144 OH TYR A 11 -1.797 0.170 6.814 1.00 0.00 O ATOM 0 H TYR A 11 2.738 -1.944 0.539 1.00 0.00 H new ATOM 0 HA TYR A 11 0.563 -0.139 0.904 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.965 -2.386 2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.388 -1.737 2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.197 -0.673 2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.092 -1.309 5.044 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.617 0.063 4.376 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.662 -0.571 6.998 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.268 0.126 7.638 1.00 0.00 H new ATOM 154 N SER A 12 1.508 1.955 1.690 1.00 0.00 N ATOM 155 CA SER A 12 2.005 3.227 2.190 1.00 0.00 C ATOM 156 C SER A 12 0.836 4.103 2.644 1.00 0.00 C ATOM 157 O SER A 12 0.468 5.057 1.959 1.00 0.00 O ATOM 158 CB SER A 12 2.829 3.952 1.124 1.00 0.00 C ATOM 159 OG SER A 12 4.164 4.202 1.560 1.00 0.00 O ATOM 0 H SER A 12 0.631 2.013 1.173 1.00 0.00 H new ATOM 0 HA SER A 12 2.655 3.030 3.042 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.851 3.353 0.213 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.347 4.897 0.873 1.00 0.00 H new ATOM 0 HG SER A 12 4.658 4.664 0.851 1.00 0.00 H new ATOM 165 N CYS A 13 0.284 3.749 3.794 1.00 0.00 N ATOM 166 CA CYS A 13 -0.835 4.492 4.348 1.00 0.00 C ATOM 167 C CYS A 13 -0.756 4.414 5.874 1.00 0.00 C ATOM 168 O CYS A 13 -0.891 5.427 6.559 1.00 0.00 O ATOM 169 CB CYS A 13 -2.174 3.973 3.819 1.00 0.00 C ATOM 170 SG CYS A 13 -3.650 4.703 4.619 1.00 0.00 S ATOM 0 H CYS A 13 0.591 2.957 4.358 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.774 5.534 4.035 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.225 4.167 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.205 2.891 3.949 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.725 4.194 4.093 1.00 0.00 H new