USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.42 K(o=0.42,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.782 7.570 -0.847 1.00 0.00 N ATOM 11 CA CYS A 2 -0.983 6.716 0.304 1.00 0.00 C ATOM 12 C CYS A 2 -2.052 5.668 0.096 1.00 0.00 C ATOM 13 O CYS A 2 -3.206 5.970 -0.227 1.00 0.00 O ATOM 14 CB CYS A 2 -1.263 7.525 1.555 1.00 0.00 C ATOM 15 SG CYS A 2 0.203 8.383 2.226 1.00 0.00 S ATOM 0 HA CYS A 2 -0.044 6.179 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.034 8.263 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.666 6.863 2.321 1.00 0.00 H new ATOM 20 N CYS A 3 -1.638 4.448 0.233 1.00 0.00 N ATOM 21 CA CYS A 3 -2.509 3.325 0.145 1.00 0.00 C ATOM 22 C CYS A 3 -2.825 2.854 1.546 1.00 0.00 C ATOM 23 O CYS A 3 -1.906 2.577 2.344 1.00 0.00 O ATOM 24 CB CYS A 3 -1.829 2.171 -0.575 1.00 0.00 C ATOM 25 SG CYS A 3 -1.209 2.493 -2.260 1.00 0.00 S ATOM 0 H CYS A 3 -0.664 4.203 0.413 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.406 3.622 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.990 1.838 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.535 1.342 -0.627 1.00 0.00 H new ATOM 30 N SER A 4 -4.077 2.788 1.856 1.00 0.00 N ATOM 31 CA SER A 4 -4.543 2.261 3.104 1.00 0.00 C ATOM 32 C SER A 4 -4.892 0.771 2.958 1.00 0.00 C ATOM 33 O SER A 4 -5.170 0.071 3.936 1.00 0.00 O ATOM 34 CB SER A 4 -5.744 3.079 3.532 1.00 0.00 C ATOM 35 OG SER A 4 -6.597 3.299 2.413 1.00 0.00 O ATOM 0 H SER A 4 -4.824 3.105 1.238 1.00 0.00 H new ATOM 0 HA SER A 4 -3.768 2.330 3.867 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.288 2.559 4.320 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.418 4.033 3.946 1.00 0.00 H new ATOM 0 HG SER A 4 -7.374 3.827 2.693 1.00 0.00 H new ATOM 41 N ARG A 5 -4.841 0.292 1.734 1.00 0.00 N ATOM 42 CA ARG A 5 -5.277 -1.046 1.412 1.00 0.00 C ATOM 43 C ARG A 5 -4.310 -1.704 0.412 1.00 0.00 C ATOM 44 O ARG A 5 -3.402 -1.026 -0.111 1.00 0.00 O ATOM 45 CB ARG A 5 -6.708 -0.963 0.827 1.00 0.00 C ATOM 46 CG ARG A 5 -6.815 -0.088 -0.415 1.00 0.00 C ATOM 47 CD ARG A 5 -8.243 0.016 -0.919 1.00 0.00 C ATOM 48 NE ARG A 5 -8.794 -1.278 -1.336 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.859 -1.431 -2.137 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.515 -0.368 -2.596 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.269 -2.648 -2.466 1.00 0.00 N ATOM 0 H ARG A 5 -4.495 0.822 0.934 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.284 -1.663 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.049 -1.969 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.381 -0.576 1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.437 0.909 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.182 -0.498 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.871 0.437 -0.134 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.277 0.708 -1.760 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.335 -2.121 -0.992 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.209 0.570 -2.339 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.324 -0.492 -3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.775 -3.466 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.079 -2.766 -3.075 1.00 0.00 H new ATOM 65 N PRO A 6 -4.434 -3.044 0.192 1.00 0.00 N ATOM 66 CA PRO A 6 -3.678 -3.771 -0.844 1.00 0.00 C ATOM 67 C PRO A 6 -3.822 -3.107 -2.232 1.00 0.00 C ATOM 68 O PRO A 6 -4.808 -2.414 -2.492 1.00 0.00 O ATOM 69 CB PRO A 6 -4.357 -5.141 -0.857 1.00 0.00 C ATOM 70 CG PRO A 6 -4.848 -5.324 0.526 1.00 0.00 C ATOM 71 CD PRO A 6 -5.281 -3.971 0.989 1.00 0.00 C ATOM 0 HA PRO A 6 -2.608 -3.798 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.176 -5.171 -1.576 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.657 -5.928 -1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.677 -6.031 0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.064 -5.725 1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.342 -3.804 0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.120 -3.842 2.059 1.00 0.00 H new ATOM 79 N PRO A 7 -2.862 -3.327 -3.156 1.00 0.00 N ATOM 80 CA PRO A 7 -1.705 -4.204 -2.963 1.00 0.00 C ATOM 81 C PRO A 7 -0.456 -3.439 -2.563 1.00 0.00 C ATOM 82 O PRO A 7 0.665 -3.838 -2.832 1.00 0.00 O ATOM 83 CB PRO A 7 -1.551 -4.785 -4.344 1.00 0.00 C ATOM 84 CG PRO A 7 -1.889 -3.653 -5.269 1.00 0.00 C ATOM 85 CD PRO A 7 -2.850 -2.752 -4.516 1.00 0.00 C ATOM 0 HA PRO A 7 -1.842 -4.933 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.536 -5.145 -4.512 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.219 -5.633 -4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.991 -3.107 -5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.345 -4.025 -6.187 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.510 -1.716 -4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.843 -2.760 -4.965 1.00 0.00 H new ATOM 93 N CYS A 8 -0.659 -2.380 -1.879 1.00 0.00 N ATOM 94 CA CYS A 8 0.454 -1.551 -1.428 1.00 0.00 C ATOM 95 C CYS A 8 0.956 -2.020 -0.067 1.00 0.00 C ATOM 96 O CYS A 8 1.837 -1.411 0.507 1.00 0.00 O ATOM 97 CB CYS A 8 0.044 -0.089 -1.334 1.00 0.00 C ATOM 98 SG CYS A 8 -0.643 0.638 -2.866 1.00 0.00 S ATOM 0 H CYS A 8 -1.581 -2.042 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 8 1.254 -1.648 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.697 0.012 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.914 0.495 -1.034 1.00 0.00 H new ATOM 103 N ILE A 9 0.385 -3.122 0.425 1.00 0.00 N ATOM 104 CA ILE A 9 0.758 -3.692 1.720 1.00 0.00 C ATOM 105 C ILE A 9 2.147 -4.301 1.670 1.00 0.00 C ATOM 106 O ILE A 9 2.826 -4.424 2.693 1.00 0.00 O ATOM 107 CB ILE A 9 -0.254 -4.749 2.206 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.476 -5.832 1.133 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.568 -4.085 2.605 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.322 -6.991 1.595 1.00 0.00 C ATOM 0 H ILE A 9 -0.346 -3.642 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 9 0.753 -2.867 2.433 1.00 0.00 H new ATOM 0 HB ILE A 9 0.157 -5.240 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.948 -5.375 0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.493 -6.210 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.271 -4.845 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.386 -3.373 3.410 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.987 -3.562 1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.431 -7.709 0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.842 -7.476 2.445 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.306 -6.628 1.892 1.00 0.00 H new ATOM 122 N ALA A 10 2.562 -4.668 0.472 1.00 0.00 N ATOM 123 CA ALA A 10 3.885 -5.198 0.228 1.00 0.00 C ATOM 124 C ALA A 10 4.915 -4.071 0.331 1.00 0.00 C ATOM 125 O ALA A 10 4.582 -2.973 0.780 1.00 0.00 O ATOM 126 CB ALA A 10 3.927 -5.853 -1.138 1.00 0.00 C ATOM 0 H ALA A 10 1.983 -4.605 -0.365 1.00 0.00 H new ATOM 0 HA ALA A 10 4.126 -5.953 0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.925 -6.252 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.200 -6.664 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.686 -5.115 -1.903 1.00 0.00 H new ATOM 132 N ASN A 11 6.146 -4.324 -0.077 1.00 0.00 N ATOM 133 CA ASN A 11 7.198 -3.314 0.033 1.00 0.00 C ATOM 134 C ASN A 11 6.984 -2.203 -0.976 1.00 0.00 C ATOM 135 O ASN A 11 7.519 -2.226 -2.092 1.00 0.00 O ATOM 136 CB ASN A 11 8.609 -3.918 -0.095 1.00 0.00 C ATOM 137 CG ASN A 11 8.918 -4.918 1.000 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.649 -6.114 0.858 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.490 -4.455 2.085 1.00 0.00 N ATOM 0 H ASN A 11 6.446 -5.210 -0.485 1.00 0.00 H new ATOM 0 HA ASN A 11 7.130 -2.889 1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.704 -4.406 -1.065 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.347 -3.116 -0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.728 -5.090 2.847 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.698 -3.460 2.167 1.00 0.00 H new ATOM 146 N ASN A 12 6.160 -1.273 -0.596 1.00 0.00 N ATOM 147 CA ASN A 12 5.765 -0.158 -1.414 1.00 0.00 C ATOM 148 C ASN A 12 5.806 1.094 -0.541 1.00 0.00 C ATOM 149 O ASN A 12 5.261 1.089 0.572 1.00 0.00 O ATOM 150 CB ASN A 12 4.328 -0.426 -1.948 1.00 0.00 C ATOM 151 CG ASN A 12 3.765 0.638 -2.891 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.067 1.809 -2.796 1.00 0.00 O ATOM 153 ND2 ASN A 12 2.938 0.222 -3.810 1.00 0.00 N ATOM 0 H ASN A 12 5.726 -1.267 0.327 1.00 0.00 H new ATOM 0 HA ASN A 12 6.430 -0.022 -2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.325 -1.384 -2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.655 -0.523 -1.096 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.531 0.886 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.699 -0.768 -3.871 1.00 0.00 H new ATOM 160 N PRO A 13 6.459 2.176 -1.012 1.00 0.00 N ATOM 161 CA PRO A 13 6.614 3.427 -0.239 1.00 0.00 C ATOM 162 C PRO A 13 5.292 4.167 -0.012 1.00 0.00 C ATOM 163 O PRO A 13 5.202 5.064 0.829 1.00 0.00 O ATOM 164 CB PRO A 13 7.541 4.273 -1.119 1.00 0.00 C ATOM 165 CG PRO A 13 7.322 3.754 -2.493 1.00 0.00 C ATOM 166 CD PRO A 13 7.112 2.279 -2.338 1.00 0.00 C ATOM 0 HA PRO A 13 6.997 3.228 0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.295 5.333 -1.051 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.583 4.167 -0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.456 4.226 -2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.180 3.963 -3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.483 1.875 -3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.054 1.731 -2.368 1.00 0.00 H new ATOM 174 N ASP A 14 4.273 3.773 -0.746 1.00 0.00 N ATOM 175 CA ASP A 14 2.964 4.406 -0.665 1.00 0.00 C ATOM 176 C ASP A 14 2.135 3.834 0.454 1.00 0.00 C ATOM 177 O ASP A 14 1.011 4.278 0.686 1.00 0.00 O ATOM 178 CB ASP A 14 2.185 4.277 -1.976 1.00 0.00 C ATOM 179 CG ASP A 14 2.789 5.028 -3.133 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.707 6.271 -3.177 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.309 4.394 -4.056 1.00 0.00 O ATOM 0 H ASP A 14 4.324 3.006 -1.417 1.00 0.00 H new ATOM 0 HA ASP A 14 3.153 5.461 -0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.114 3.222 -2.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.168 4.635 -1.817 1.00 0.00 H new ATOM 186 N LEU A 15 2.654 2.839 1.132 1.00 0.00 N ATOM 187 CA LEU A 15 1.933 2.232 2.222 1.00 0.00 C ATOM 188 C LEU A 15 1.900 3.175 3.421 1.00 0.00 C ATOM 189 O LEU A 15 2.911 3.357 4.124 1.00 0.00 O ATOM 190 CB LEU A 15 2.549 0.887 2.614 1.00 0.00 C ATOM 191 CG LEU A 15 1.810 0.102 3.702 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.410 -0.274 3.242 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.599 -1.130 4.101 1.00 0.00 C ATOM 0 H LEU A 15 3.572 2.434 0.948 1.00 0.00 H new ATOM 0 HA LEU A 15 0.911 2.046 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.610 0.264 1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.571 1.062 2.951 1.00 0.00 H new ATOM 0 HG LEU A 15 1.714 0.742 4.579 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.095 -0.831 4.031 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.155 0.631 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.475 -0.892 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.057 -1.674 4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.733 -1.773 3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.574 -0.829 4.484 1.00 0.00 H new ATOM 205 N CYS A 16 0.775 3.797 3.620 1.00 0.00 N ATOM 206 CA CYS A 16 0.579 4.698 4.725 1.00 0.00 C ATOM 207 C CYS A 16 -0.502 4.124 5.625 1.00 0.00 C ATOM 208 O CYS A 16 -0.170 3.415 6.583 1.00 0.00 O ATOM 209 CB CYS A 16 0.162 6.080 4.229 1.00 0.00 C ATOM 210 SG CYS A 16 1.307 6.872 3.037 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.704 4.293 5.333 1.00 0.00 O ATOM 0 H CYS A 16 -0.041 3.694 3.017 1.00 0.00 H new ATOM 0 HA CYS A 16 1.513 4.806 5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.820 5.998 3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.051 6.738 5.091 1.00 0.00 H new