USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 GLU N :NH3+ 148:sc= -1.88! (180deg=-3.43!) USER MOD Single : A 4 ASN : amide:sc= 0.237 K(o=0.24,f=-0.31) USER MOD Single : A 10 HIS : no HD1:sc= -0.714 X(o=-0.71,f=-0.54) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.35 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.721 3.222 5.323 1.00 0.00 N ATOM 2 CA GLU A 1 -5.282 2.848 5.202 1.00 0.00 C ATOM 3 C GLU A 1 -5.124 1.602 4.324 1.00 0.00 C ATOM 4 O GLU A 1 -6.084 0.920 4.022 1.00 0.00 O ATOM 5 CB GLU A 1 -4.670 2.552 6.603 1.00 0.00 C ATOM 6 CG GLU A 1 -5.266 1.276 7.267 1.00 0.00 C ATOM 7 CD GLU A 1 -6.790 1.399 7.442 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.181 2.175 8.300 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.479 0.711 6.707 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.891 3.651 6.255 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.966 3.905 4.578 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.311 2.371 5.221 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.759 3.689 4.746 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.591 2.434 6.505 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.839 3.408 7.256 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.037 0.404 6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.798 1.116 8.238 1.00 0.00 H new ATOM 18 N CYS A 2 -3.894 1.355 3.950 1.00 0.00 N ATOM 19 CA CYS A 2 -3.551 0.178 3.092 1.00 0.00 C ATOM 20 C CYS A 2 -2.505 -0.636 3.869 1.00 0.00 C ATOM 21 O CYS A 2 -1.910 -0.129 4.803 1.00 0.00 O ATOM 22 CB CYS A 2 -2.994 0.707 1.781 1.00 0.00 C ATOM 23 SG CYS A 2 -3.087 -0.311 0.290 1.00 0.00 S ATOM 0 H CYS A 2 -3.095 1.933 4.209 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.408 -0.456 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.504 1.646 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.943 0.946 1.947 1.00 0.00 H new ATOM 28 N CYS A 3 -2.299 -1.868 3.469 1.00 0.00 N ATOM 29 CA CYS A 3 -1.298 -2.720 4.188 1.00 0.00 C ATOM 30 C CYS A 3 -0.822 -3.925 3.358 1.00 0.00 C ATOM 31 O CYS A 3 -0.992 -5.069 3.733 1.00 0.00 O ATOM 32 CB CYS A 3 -1.949 -3.186 5.507 1.00 0.00 C ATOM 33 SG CYS A 3 -0.831 -3.865 6.754 1.00 0.00 S ATOM 0 H CYS A 3 -2.774 -2.317 2.686 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.403 -2.128 4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.478 -2.340 5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.698 -3.942 5.271 1.00 0.00 H new ATOM 38 N ASN A 4 -0.234 -3.607 2.235 1.00 0.00 N ATOM 39 CA ASN A 4 0.298 -4.653 1.297 1.00 0.00 C ATOM 40 C ASN A 4 1.676 -4.225 0.746 1.00 0.00 C ATOM 41 O ASN A 4 2.076 -3.090 0.920 1.00 0.00 O ATOM 42 CB ASN A 4 -0.708 -4.832 0.139 1.00 0.00 C ATOM 43 CG ASN A 4 -2.064 -5.280 0.702 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.189 -6.340 1.284 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.103 -4.505 0.554 1.00 0.00 N ATOM 0 H ASN A 4 -0.095 -2.648 1.918 1.00 0.00 H new ATOM 0 HA ASN A 4 0.423 -5.597 1.828 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.821 -3.895 -0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.335 -5.571 -0.570 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.009 -4.791 0.925 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.009 -3.614 0.067 1.00 0.00 H new ATOM 52 N PRO A 5 2.374 -5.134 0.097 1.00 0.00 N ATOM 53 CA PRO A 5 3.548 -4.783 -0.757 1.00 0.00 C ATOM 54 C PRO A 5 3.018 -3.966 -1.943 1.00 0.00 C ATOM 55 O PRO A 5 3.705 -3.129 -2.497 1.00 0.00 O ATOM 56 CB PRO A 5 4.174 -6.114 -1.178 1.00 0.00 C ATOM 57 CG PRO A 5 3.352 -7.237 -0.516 1.00 0.00 C ATOM 58 CD PRO A 5 2.104 -6.599 0.116 1.00 0.00 C ATOM 0 HA PRO A 5 4.307 -4.181 -0.257 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.162 -6.218 -2.263 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.217 -6.165 -0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.065 -7.986 -1.254 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.945 -7.748 0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.205 -6.843 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.948 -6.959 1.133 1.00 0.00 H new ATOM 66 N ALA A 6 1.786 -4.261 -2.274 1.00 0.00 N ATOM 67 CA ALA A 6 1.084 -3.575 -3.399 1.00 0.00 C ATOM 68 C ALA A 6 0.776 -2.138 -2.959 1.00 0.00 C ATOM 69 O ALA A 6 0.696 -1.238 -3.773 1.00 0.00 O ATOM 70 CB ALA A 6 -0.213 -4.328 -3.710 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.967 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 6 1.703 -3.560 -4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.733 -3.834 -4.531 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.021 -5.354 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.852 -4.333 -2.827 1.00 0.00 H new ATOM 76 N CYS A 7 0.614 -1.981 -1.666 1.00 0.00 N ATOM 77 CA CYS A 7 0.313 -0.652 -1.075 1.00 0.00 C ATOM 78 C CYS A 7 1.556 0.240 -1.056 1.00 0.00 C ATOM 79 O CYS A 7 1.489 1.334 -0.535 1.00 0.00 O ATOM 80 CB CYS A 7 -0.173 -0.834 0.341 1.00 0.00 C ATOM 81 SG CYS A 7 -1.707 -1.739 0.631 1.00 0.00 S ATOM 0 H CYS A 7 0.681 -2.739 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.452 -0.174 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.617 -1.339 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.288 0.157 0.779 1.00 0.00 H new ATOM 86 N GLY A 8 2.644 -0.241 -1.611 1.00 0.00 N ATOM 87 CA GLY A 8 3.923 0.545 -1.652 1.00 0.00 C ATOM 88 C GLY A 8 3.706 2.047 -1.929 1.00 0.00 C ATOM 89 O GLY A 8 4.468 2.882 -1.480 1.00 0.00 O ATOM 0 H GLY A 8 2.702 -1.162 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.443 0.429 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.572 0.130 -2.423 1.00 0.00 H new ATOM 93 N ARG A 9 2.660 2.328 -2.665 1.00 0.00 N ATOM 94 CA ARG A 9 2.290 3.720 -3.035 1.00 0.00 C ATOM 95 C ARG A 9 1.554 4.466 -1.906 1.00 0.00 C ATOM 96 O ARG A 9 1.878 5.602 -1.614 1.00 0.00 O ATOM 97 CB ARG A 9 1.399 3.644 -4.280 1.00 0.00 C ATOM 98 CG ARG A 9 2.102 2.944 -5.453 1.00 0.00 C ATOM 99 CD ARG A 9 3.251 3.812 -5.948 1.00 0.00 C ATOM 100 NE ARG A 9 3.888 3.133 -7.118 1.00 0.00 N ATOM 101 CZ ARG A 9 4.939 3.639 -7.713 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.465 4.761 -7.295 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.441 2.991 -8.728 1.00 0.00 N ATOM 0 H ARG A 9 2.027 1.619 -3.036 1.00 0.00 H new ATOM 0 HA ARG A 9 3.203 4.285 -3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.481 3.108 -4.036 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.110 4.651 -4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.477 1.971 -5.137 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.393 2.765 -6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.885 4.798 -6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.982 3.963 -5.153 1.00 0.00 H new ATOM 0 HE ARG A 9 3.495 2.256 -7.460 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.057 5.250 -6.499 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.284 5.147 -7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.015 2.117 -9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.259 3.358 -9.213 1.00 0.00 H new ATOM 117 N HIS A 10 0.592 3.805 -1.310 1.00 0.00 N ATOM 118 CA HIS A 10 -0.213 4.410 -0.199 1.00 0.00 C ATOM 119 C HIS A 10 -0.282 3.500 1.050 1.00 0.00 C ATOM 120 O HIS A 10 -1.313 3.334 1.674 1.00 0.00 O ATOM 121 CB HIS A 10 -1.608 4.702 -0.806 1.00 0.00 C ATOM 122 CG HIS A 10 -2.548 5.327 0.226 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.446 6.512 0.730 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.669 4.791 0.826 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.412 6.706 1.571 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.198 5.661 1.662 1.00 0.00 N ATOM 0 H HIS A 10 0.324 2.851 -1.551 1.00 0.00 H new ATOM 0 HA HIS A 10 0.252 5.324 0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.502 5.374 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.043 3.776 -1.183 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.057 3.801 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.553 7.619 2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.027 5.548 2.245 1.00 0.00 H new ATOM 134 N TYR A 11 0.846 2.929 1.380 1.00 0.00 N ATOM 135 CA TYR A 11 0.941 2.022 2.572 1.00 0.00 C ATOM 136 C TYR A 11 0.773 2.856 3.835 1.00 0.00 C ATOM 137 O TYR A 11 1.053 4.039 3.842 1.00 0.00 O ATOM 138 CB TYR A 11 2.304 1.345 2.561 1.00 0.00 C ATOM 139 CG TYR A 11 2.577 0.456 3.784 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.165 0.989 4.915 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.259 -0.888 3.763 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.431 0.192 6.007 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.526 -1.684 4.856 1.00 0.00 C ATOM 144 CZ TYR A 11 3.115 -1.149 5.985 1.00 0.00 C ATOM 145 OH TYR A 11 3.384 -1.950 7.077 1.00 0.00 O ATOM 0 H TYR A 11 1.720 3.052 0.869 1.00 0.00 H new ATOM 0 HA TYR A 11 0.163 1.260 2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.388 0.739 1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.077 2.111 2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.418 2.039 4.943 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.799 -1.317 2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.890 0.621 6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.273 -2.734 4.830 1.00 0.00 H new ATOM 0 HH TYR A 11 2.550 -2.345 7.406 1.00 0.00 H new ATOM 155 N SER A 12 0.327 2.188 4.864 1.00 0.00 N ATOM 156 CA SER A 12 0.104 2.871 6.175 1.00 0.00 C ATOM 157 C SER A 12 -0.280 1.850 7.256 1.00 0.00 C ATOM 158 O SER A 12 -1.397 1.839 7.740 1.00 0.00 O ATOM 159 CB SER A 12 -1.018 3.922 5.986 1.00 0.00 C ATOM 160 OG SER A 12 -1.119 4.587 7.237 1.00 0.00 O ATOM 0 H SER A 12 0.106 1.192 4.855 1.00 0.00 H new ATOM 0 HA SER A 12 1.020 3.363 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.772 4.621 5.187 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.961 3.447 5.715 1.00 0.00 H new ATOM 0 HG SER A 12 -1.817 5.273 7.187 1.00 0.00 H new ATOM 166 N CYS A 13 0.664 1.013 7.604 1.00 0.00 N ATOM 167 CA CYS A 13 0.394 -0.021 8.649 1.00 0.00 C ATOM 168 C CYS A 13 1.714 -0.546 9.236 1.00 0.00 C ATOM 169 O CYS A 13 1.802 -1.646 9.745 1.00 0.00 O ATOM 170 CB CYS A 13 -0.406 -1.159 8.001 1.00 0.00 C ATOM 171 SG CYS A 13 0.452 -2.315 6.909 1.00 0.00 S ATOM 0 H CYS A 13 1.606 1.000 7.212 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.180 0.412 9.468 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.863 -1.739 8.803 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.219 -0.708 7.431 1.00 0.00 H new HETATM 176 N NH2 A 14 2.772 0.218 9.186 1.00 0.00 N TER 179 NH2 A 14