USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 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 GLY N :NH3+ -141:sc= 0.0328 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-0.77) 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 86:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.505 3.241 -1.790 1.00 0.00 N ATOM 2 CA GLY A 1 -7.213 3.486 -2.471 1.00 0.00 C ATOM 3 C GLY A 1 -6.305 2.318 -2.271 1.00 0.00 C ATOM 4 O GLY A 1 -6.738 1.169 -2.202 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.282 3.603 -2.379 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.630 2.219 -1.640 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.511 3.729 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.378 3.651 -3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.749 4.390 -2.076 1.00 0.00 H new ATOM 10 N ARG A 2 -4.990 2.579 -2.169 1.00 0.00 N ATOM 11 CA ARG A 2 -3.999 1.583 -1.905 1.00 0.00 C ATOM 12 C ARG A 2 -2.902 2.497 -1.486 1.00 0.00 C ATOM 13 O ARG A 2 -3.100 3.714 -1.524 1.00 0.00 O ATOM 14 CB ARG A 2 -3.572 0.726 -3.125 1.00 0.00 C ATOM 15 CG ARG A 2 -3.334 1.514 -4.428 1.00 0.00 C ATOM 16 CD ARG A 2 -2.779 0.646 -5.569 1.00 0.00 C ATOM 17 NE ARG A 2 -3.738 -0.472 -5.854 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.478 -1.449 -6.778 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.335 -1.426 -7.523 1.00 0.00 N ATOM 20 NH2 ARG A 2 -4.378 -2.461 -6.954 1.00 0.00 N ATOM 0 H ARG A 2 -4.603 3.517 -2.274 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.323 0.813 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.657 0.191 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.340 -0.025 -3.308 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.273 1.966 -4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.639 2.330 -4.230 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.632 1.251 -6.463 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.804 0.243 -5.294 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.618 -0.506 -5.339 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.659 -0.673 -7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.157 -2.162 -8.207 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.234 -2.484 -6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.194 -3.194 -7.639 1.00 0.00 H new ATOM 34 N CYS A 3 -1.737 1.957 -1.088 1.00 0.00 N ATOM 35 CA CYS A 3 -0.601 2.742 -0.712 1.00 0.00 C ATOM 36 C CYS A 3 0.477 2.015 -1.439 1.00 0.00 C ATOM 37 O CYS A 3 0.367 0.795 -1.609 1.00 0.00 O ATOM 38 CB CYS A 3 -0.304 2.736 0.807 1.00 0.00 C ATOM 39 SG CYS A 3 1.052 3.859 1.254 1.00 0.00 S ATOM 0 H CYS A 3 -1.580 0.951 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.725 3.799 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.204 3.023 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.051 1.723 1.121 1.00 0.00 H new ATOM 44 N CYS A 4 1.494 2.758 -1.920 1.00 0.00 N ATOM 45 CA CYS A 4 2.505 2.222 -2.779 1.00 0.00 C ATOM 46 C CYS A 4 3.676 3.167 -2.688 1.00 0.00 C ATOM 47 O CYS A 4 3.943 3.937 -3.608 1.00 0.00 O ATOM 48 CB CYS A 4 2.022 2.146 -4.256 1.00 0.00 C ATOM 49 SG CYS A 4 3.031 1.039 -5.282 1.00 0.00 S ATOM 0 H CYS A 4 1.615 3.748 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 4 2.761 1.208 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.987 1.806 -4.276 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.037 3.146 -4.689 1.00 0.00 H new ATOM 54 N HIS A 5 4.411 3.156 -1.559 1.00 0.00 N ATOM 55 CA HIS A 5 5.659 3.854 -1.440 1.00 0.00 C ATOM 56 C HIS A 5 6.206 3.156 -0.231 1.00 0.00 C ATOM 57 O HIS A 5 5.379 2.552 0.458 1.00 0.00 O ATOM 58 CB HIS A 5 5.544 5.395 -1.238 1.00 0.00 C ATOM 59 CG HIS A 5 4.680 5.886 -0.101 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.429 7.223 0.067 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.042 5.237 0.901 1.00 0.00 C ATOM 62 CE1 HIS A 5 3.663 7.375 1.138 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.414 6.185 1.663 1.00 0.00 N ATOM 0 H HIS A 5 4.136 2.655 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 5 6.271 3.815 -2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.549 5.791 -1.092 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.162 5.828 -2.162 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.031 4.170 1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.300 8.318 1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.850 6.005 2.494 1.00 0.00 H new ATOM 71 N PRO A 6 7.496 3.144 0.099 1.00 0.00 N ATOM 72 CA PRO A 6 8.031 2.225 1.101 1.00 0.00 C ATOM 73 C PRO A 6 7.823 2.738 2.505 1.00 0.00 C ATOM 74 O PRO A 6 8.344 2.133 3.439 1.00 0.00 O ATOM 75 CB PRO A 6 9.533 2.136 0.782 1.00 0.00 C ATOM 76 CG PRO A 6 9.848 3.422 0.013 1.00 0.00 C ATOM 77 CD PRO A 6 8.554 3.683 -0.757 1.00 0.00 C ATOM 0 HA PRO A 6 7.529 1.258 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.127 2.065 1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.759 1.253 0.184 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.092 4.245 0.685 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.698 3.295 -0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.411 4.748 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.566 3.191 -1.729 1.00 0.00 H new ATOM 85 N ALA A 7 7.051 3.830 2.688 1.00 0.00 N ATOM 86 CA ALA A 7 6.691 4.322 3.998 1.00 0.00 C ATOM 87 C ALA A 7 5.510 3.530 4.488 1.00 0.00 C ATOM 88 O ALA A 7 5.184 3.539 5.672 1.00 0.00 O ATOM 89 CB ALA A 7 6.306 5.814 3.991 1.00 0.00 C ATOM 0 H ALA A 7 6.669 4.382 1.920 1.00 0.00 H new ATOM 0 HA ALA A 7 7.561 4.210 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.045 6.127 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.149 6.406 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.451 5.966 3.332 1.00 0.00 H new ATOM 95 N CYS A 8 4.853 2.800 3.567 1.00 0.00 N ATOM 96 CA CYS A 8 3.828 1.855 3.886 1.00 0.00 C ATOM 97 C CYS A 8 4.541 0.544 3.817 1.00 0.00 C ATOM 98 O CYS A 8 5.050 0.193 2.757 1.00 0.00 O ATOM 99 CB CYS A 8 2.704 1.873 2.829 1.00 0.00 C ATOM 100 SG CYS A 8 1.580 3.273 3.115 1.00 0.00 S ATOM 0 H CYS A 8 5.042 2.870 2.567 1.00 0.00 H new ATOM 0 HA CYS A 8 3.359 2.062 4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.137 1.945 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.146 0.938 2.868 1.00 0.00 H new ATOM 105 N GLY A 9 4.619 -0.194 4.949 1.00 0.00 N ATOM 106 CA GLY A 9 5.363 -1.431 5.011 1.00 0.00 C ATOM 107 C GLY A 9 4.475 -2.546 4.564 1.00 0.00 C ATOM 108 O GLY A 9 4.489 -2.940 3.402 1.00 0.00 O ATOM 0 H GLY A 9 4.166 0.065 5.825 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.246 -1.373 4.375 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.713 -1.611 6.027 1.00 0.00 H new ATOM 112 N LYS A 10 3.614 -3.070 5.468 1.00 0.00 N ATOM 113 CA LYS A 10 2.748 -4.190 5.149 1.00 0.00 C ATOM 114 C LYS A 10 1.451 -3.685 4.592 1.00 0.00 C ATOM 115 O LYS A 10 0.511 -4.438 4.353 1.00 0.00 O ATOM 116 CB LYS A 10 2.438 -5.091 6.372 1.00 0.00 C ATOM 117 CG LYS A 10 3.682 -5.639 7.104 1.00 0.00 C ATOM 118 CD LYS A 10 4.667 -6.448 6.236 1.00 0.00 C ATOM 119 CE LYS A 10 4.066 -7.723 5.626 1.00 0.00 C ATOM 120 NZ LYS A 10 5.077 -8.457 4.828 1.00 0.00 N ATOM 0 H LYS A 10 3.513 -2.722 6.422 1.00 0.00 H new ATOM 0 HA LYS A 10 3.285 -4.795 4.418 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.837 -4.522 7.082 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.829 -5.932 6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.220 -4.800 7.545 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.348 -6.271 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.033 -5.811 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.530 -6.721 6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.687 -8.367 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.217 -7.463 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.647 -9.314 4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.420 -7.848 4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.875 -8.724 5.439 1.00 0.00 H new ATOM 134 N TYR A 11 1.409 -2.368 4.358 1.00 0.00 N ATOM 135 CA TYR A 11 0.270 -1.667 3.818 1.00 0.00 C ATOM 136 C TYR A 11 0.603 -1.281 2.411 1.00 0.00 C ATOM 137 O TYR A 11 -0.202 -0.640 1.734 1.00 0.00 O ATOM 138 CB TYR A 11 -0.099 -0.391 4.612 1.00 0.00 C ATOM 139 CG TYR A 11 -0.468 -0.799 6.013 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.641 -1.540 6.237 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.371 -0.505 7.102 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.962 -1.999 7.521 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.052 -0.959 8.387 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.112 -1.713 8.598 1.00 0.00 C ATOM 145 OH TYR A 11 -1.411 -2.186 9.895 1.00 0.00 O ATOM 0 H TYR A 11 2.200 -1.753 4.550 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.592 -2.332 3.877 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.741 0.303 4.627 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.932 0.126 4.135 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.302 -1.758 5.411 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.268 0.075 6.946 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.863 -2.572 7.681 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.703 -0.728 9.217 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.713 -1.895 10.518 1.00 0.00 H new ATOM 155 N TYR A 12 1.793 -1.704 1.920 1.00 0.00 N ATOM 156 CA TYR A 12 2.223 -1.576 0.547 1.00 0.00 C ATOM 157 C TYR A 12 1.331 -2.513 -0.221 1.00 0.00 C ATOM 158 O TYR A 12 1.497 -3.728 -0.150 1.00 0.00 O ATOM 159 CB TYR A 12 3.710 -2.006 0.414 1.00 0.00 C ATOM 160 CG TYR A 12 4.295 -1.843 -0.961 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.960 -0.662 -1.330 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.257 -2.916 -1.864 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.588 -0.565 -2.579 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.880 -2.824 -3.113 1.00 0.00 C ATOM 165 CZ TYR A 12 5.552 -1.649 -3.472 1.00 0.00 C ATOM 166 OH TYR A 12 6.176 -1.540 -4.737 1.00 0.00 O ATOM 0 H TYR A 12 2.491 -2.158 2.509 1.00 0.00 H new ATOM 0 HA TYR A 12 2.154 -0.552 0.180 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.306 -1.425 1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.799 -3.052 0.709 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.987 0.175 -0.648 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.740 -3.824 -1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.100 0.345 -2.856 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.843 -3.657 -3.799 1.00 0.00 H new ATOM 0 HH TYR A 12 6.060 -2.378 -5.232 1.00 0.00 H new ATOM 176 N SER A 13 0.304 -1.953 -0.898 1.00 0.00 N ATOM 177 CA SER A 13 -0.863 -2.728 -1.270 1.00 0.00 C ATOM 178 C SER A 13 -0.970 -2.766 -2.753 1.00 0.00 C ATOM 179 O SER A 13 -1.959 -3.218 -3.324 1.00 0.00 O ATOM 180 CB SER A 13 -2.172 -2.141 -0.696 1.00 0.00 C ATOM 181 OG SER A 13 -2.135 -2.124 0.727 1.00 0.00 O ATOM 0 H SER A 13 0.275 -0.976 -1.188 1.00 0.00 H new ATOM 0 HA SER A 13 -0.735 -3.728 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.318 -1.129 -1.073 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.022 -2.734 -1.036 1.00 0.00 H new ATOM 0 HG SER A 13 -1.701 -1.300 1.033 1.00 0.00 H new ATOM 187 N CYS A 14 0.101 -2.320 -3.417 1.00 0.00 N ATOM 188 CA CYS A 14 0.206 -2.363 -4.852 1.00 0.00 C ATOM 189 C CYS A 14 0.908 -3.682 -5.221 1.00 0.00 C ATOM 190 O CYS A 14 1.989 -3.687 -5.816 1.00 0.00 O ATOM 191 CB CYS A 14 0.981 -1.161 -5.443 1.00 0.00 C ATOM 192 SG CYS A 14 2.510 -0.770 -4.544 1.00 0.00 S ATOM 0 H CYS A 14 0.918 -1.919 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.796 -2.306 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.225 -1.373 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.333 -0.284 -5.440 1.00 0.00 H new HETATM 197 N NH2 A 15 0.261 -4.828 -4.863 1.00 0.00 N TER 200 NH2 A 15