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= -0.699 K(o=-0.7,f=-4.8!) USER MOD Single : A 7 CYS SG : rot 180:sc= -4.57! 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 -3.648 -0.266 1.009 1.00 0.00 N ATOM 43 CA ASN A 4 -4.223 -1.575 0.747 1.00 0.00 C ATOM 44 C ASN A 4 -3.244 -2.658 1.206 1.00 0.00 C ATOM 45 O ASN A 4 -2.030 -2.469 1.143 1.00 0.00 O ATOM 46 CB ASN A 4 -4.481 -1.774 -0.748 1.00 0.00 C ATOM 47 CG ASN A 4 -5.961 -2.055 -1.016 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.772 -2.169 -0.112 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.267 -2.161 -2.306 1.00 0.00 N ATOM 0 HA ASN A 4 -5.167 -1.643 1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.171 -0.884 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.877 -2.603 -1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.229 -2.349 -2.588 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.540 -2.055 -3.013 1.00 0.00 H new ATOM 56 N PRO A 5 -3.823 -3.798 1.669 1.00 0.00 N ATOM 57 CA PRO A 5 -3.014 -4.911 2.137 1.00 0.00 C ATOM 58 C PRO A 5 -2.386 -5.665 0.964 1.00 0.00 C ATOM 59 O PRO A 5 -1.300 -6.227 1.093 1.00 0.00 O ATOM 60 CB PRO A 5 -3.965 -5.770 2.955 1.00 0.00 C ATOM 61 CG PRO A 5 -5.366 -5.359 2.533 1.00 0.00 C ATOM 62 CD PRO A 5 -5.257 -4.057 1.758 1.00 0.00 C ATOM 0 HA PRO A 5 -2.166 -4.590 2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.795 -6.830 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.816 -5.609 4.023 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.821 -6.134 1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.005 -5.231 3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.705 -4.146 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.775 -3.246 2.271 1.00 0.00 H new ATOM 70 N ALA A 6 -3.097 -5.652 -0.154 1.00 0.00 N ATOM 71 CA ALA A 6 -2.622 -6.329 -1.349 1.00 0.00 C ATOM 72 C ALA A 6 -1.385 -5.605 -1.883 1.00 0.00 C ATOM 73 O ALA A 6 -0.708 -6.104 -2.780 1.00 0.00 O ATOM 74 CB ALA A 6 -3.751 -6.394 -2.381 1.00 0.00 C ATOM 0 H ALA A 6 -3.997 -5.184 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.330 -7.354 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.396 -6.902 -3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.595 -6.943 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.068 -5.383 -2.638 1.00 0.00 H new ATOM 80 N CYS A 7 -1.128 -4.438 -1.309 1.00 0.00 N ATOM 81 CA CYS A 7 0.015 -3.640 -1.717 1.00 0.00 C ATOM 82 C CYS A 7 1.282 -4.306 -1.176 1.00 0.00 C ATOM 83 O CYS A 7 2.348 -4.204 -1.782 1.00 0.00 O ATOM 84 CB CYS A 7 -0.111 -2.189 -1.246 1.00 0.00 C ATOM 85 SG CYS A 7 -1.677 -1.365 -1.714 1.00 0.00 S ATOM 0 H CYS A 7 -1.692 -4.027 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 7 0.063 -3.598 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.014 -2.164 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.721 -1.615 -1.654 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.677 -0.146 -1.263 1.00 0.00 H new ATOM 90 N GLY A 8 1.125 -4.973 -0.042 1.00 0.00 N ATOM 91 CA GLY A 8 2.242 -5.656 0.586 1.00 0.00 C ATOM 92 C GLY A 8 3.465 -4.739 0.676 1.00 0.00 C ATOM 93 O GLY A 8 3.516 -3.847 1.522 1.00 0.00 O ATOM 0 H GLY A 8 0.240 -5.055 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.956 -5.986 1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.494 -6.550 0.015 1.00 0.00 H new ATOM 97 N PRO A 9 4.444 -4.997 -0.233 1.00 0.00 N ATOM 98 CA PRO A 9 5.663 -4.205 -0.264 1.00 0.00 C ATOM 99 C PRO A 9 5.406 -2.827 -0.880 1.00 0.00 C ATOM 100 O PRO A 9 6.335 -2.046 -1.070 1.00 0.00 O ATOM 101 CB PRO A 9 6.651 -5.037 -1.062 1.00 0.00 C ATOM 102 CG PRO A 9 5.818 -6.044 -1.840 1.00 0.00 C ATOM 103 CD PRO A 9 4.418 -6.044 -1.249 1.00 0.00 C ATOM 0 HA PRO A 9 6.053 -3.993 0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.235 -4.410 -1.736 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.358 -5.541 -0.403 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.787 -5.779 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.260 -7.038 -1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.667 -5.837 -2.011 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.172 -7.012 -0.813 1.00 0.00 H new ATOM 111 N LYS A 10 4.139 -2.574 -1.175 1.00 0.00 N ATOM 112 CA LYS A 10 3.748 -1.304 -1.764 1.00 0.00 C ATOM 113 C LYS A 10 2.775 -0.589 -0.826 1.00 0.00 C ATOM 114 O LYS A 10 2.333 0.522 -1.115 1.00 0.00 O ATOM 115 CB LYS A 10 3.197 -1.517 -3.176 1.00 0.00 C ATOM 116 CG LYS A 10 3.103 -0.191 -3.934 1.00 0.00 C ATOM 117 CD LYS A 10 1.749 -0.054 -4.633 1.00 0.00 C ATOM 118 CE LYS A 10 1.784 -0.692 -6.024 1.00 0.00 C ATOM 119 NZ LYS A 10 0.543 -1.458 -6.273 1.00 0.00 N ATOM 0 H LYS A 10 3.371 -3.226 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 10 4.615 -0.654 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.841 -2.207 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.211 -1.978 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.244 0.639 -3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.904 -0.131 -4.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.975 -0.529 -4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.485 1.000 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.899 0.082 -6.783 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.648 -1.351 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.583 -1.884 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.449 -2.209 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.276 -0.820 -6.214 1.00 0.00 H new ATOM 133 N TYR A 11 2.470 -1.254 0.278 1.00 0.00 N ATOM 134 CA TYR A 11 1.558 -0.695 1.261 1.00 0.00 C ATOM 135 C TYR A 11 2.089 0.630 1.812 1.00 0.00 C ATOM 136 O TYR A 11 3.167 0.673 2.403 1.00 0.00 O ATOM 137 CB TYR A 11 1.488 -1.715 2.399 1.00 0.00 C ATOM 138 CG TYR A 11 0.586 -1.290 3.561 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.639 -0.712 3.307 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.000 -1.487 4.863 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.488 -0.312 4.399 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.152 -1.087 5.956 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.051 -0.520 5.670 1.00 0.00 C ATOM 144 OH TYR A 11 -1.852 -0.142 6.703 1.00 0.00 O ATOM 0 H TYR A 11 2.838 -2.175 0.514 1.00 0.00 H new ATOM 0 HA TYR A 11 0.584 -0.500 0.813 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.128 -2.664 2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.495 -1.890 2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.962 -0.559 2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.960 -1.941 5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.450 0.143 4.213 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.464 -1.234 6.979 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.411 -0.353 7.553 1.00 0.00 H new ATOM 154 N SER A 12 1.308 1.678 1.597 1.00 0.00 N ATOM 155 CA SER A 12 1.686 3.001 2.064 1.00 0.00 C ATOM 156 C SER A 12 0.436 3.856 2.283 1.00 0.00 C ATOM 157 O SER A 12 -0.380 4.012 1.376 1.00 0.00 O ATOM 158 CB SER A 12 2.631 3.685 1.075 1.00 0.00 C ATOM 159 OG SER A 12 3.972 3.723 1.555 1.00 0.00 O ATOM 0 H SER A 12 0.415 1.638 1.106 1.00 0.00 H new ATOM 0 HA SER A 12 2.213 2.891 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.602 3.157 0.122 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.285 4.701 0.887 1.00 0.00 H new ATOM 0 HG SER A 12 4.544 4.166 0.894 1.00 0.00 H new ATOM 165 N CYS A 13 0.326 4.388 3.491 1.00 0.00 N ATOM 166 CA CYS A 13 -0.811 5.223 3.840 1.00 0.00 C ATOM 167 C CYS A 13 -0.303 6.644 4.093 1.00 0.00 C ATOM 168 O CYS A 13 -0.796 7.334 4.984 1.00 0.00 O ATOM 169 CB CYS A 13 -1.573 4.667 5.045 1.00 0.00 C ATOM 170 SG CYS A 13 -2.918 3.498 4.629 1.00 0.00 S ATOM 0 H CYS A 13 1.005 4.257 4.241 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.524 5.234 3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.865 4.165 5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.996 5.500 5.606 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.492 3.090 5.722 1.00 0.00 H new