USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 CYS SG : rot -18:sc= 0.799 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 19 CYS SG : rot 180:sc= -0.437 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.456 0.148 0.961 1.00 0.00 N ATOM 2 CA GLY A 1 2.558 0.856 0.250 1.00 0.00 C ATOM 3 C GLY A 1 3.902 0.371 0.783 1.00 0.00 C ATOM 4 O GLY A 1 4.634 1.122 1.425 1.00 0.00 O ATOM 0 H1 GLY A 1 0.539 0.479 0.597 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.542 -0.876 0.802 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.516 0.347 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.492 0.670 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.465 1.933 0.393 1.00 0.00 H new ATOM 10 N ARG A 2 4.220 -0.890 0.508 1.00 0.00 N ATOM 11 CA ARG A 2 5.478 -1.466 0.966 1.00 0.00 C ATOM 12 C ARG A 2 6.661 -0.708 0.374 1.00 0.00 C ATOM 13 O ARG A 2 7.643 -0.438 1.063 1.00 0.00 O ATOM 14 CB ARG A 2 5.560 -2.938 0.557 1.00 0.00 C ATOM 15 CG ARG A 2 4.574 -3.757 1.393 1.00 0.00 C ATOM 16 CD ARG A 2 4.638 -5.224 0.966 1.00 0.00 C ATOM 17 NE ARG A 2 4.141 -5.375 -0.396 1.00 0.00 N ATOM 18 CZ ARG A 2 2.838 -5.484 -0.645 1.00 0.00 C ATOM 19 NH1 ARG A 2 1.982 -5.458 0.341 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 2.418 -5.617 -1.873 1.00 0.00 N ATOM 0 H ARG A 2 3.629 -1.528 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 2 5.516 -1.388 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.330 -3.045 -0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.574 -3.311 0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.815 -3.665 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.562 -3.373 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.665 -5.584 1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.045 -5.835 1.647 1.00 0.00 H new ATOM 0 HE ARG A 2 4.803 -5.398 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.312 -5.354 1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.983 -5.541 0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.088 -5.637 -2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.420 -5.701 -2.064 1.00 0.00 H new ATOM 34 N ILE A 3 6.558 -0.363 -0.903 1.00 0.00 N ATOM 35 CA ILE A 3 7.627 0.369 -1.574 1.00 0.00 C ATOM 36 C ILE A 3 7.357 1.871 -1.526 1.00 0.00 C ATOM 37 O ILE A 3 8.187 2.674 -1.955 1.00 0.00 O ATOM 38 CB ILE A 3 7.735 -0.090 -3.031 1.00 0.00 C ATOM 39 CG1 ILE A 3 8.389 1.017 -3.867 1.00 0.00 C ATOM 40 CG2 ILE A 3 6.338 -0.390 -3.580 1.00 0.00 C ATOM 41 CD1 ILE A 3 7.343 2.079 -4.222 1.00 0.00 C ATOM 0 H ILE A 3 5.753 -0.576 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 3 8.566 0.165 -1.059 1.00 0.00 H new ATOM 0 HB ILE A 3 8.344 -0.993 -3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.209 1.471 -3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.817 0.595 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.417 -0.716 -4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.875 -1.178 -2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.726 0.510 -3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.809 2.865 -4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.538 1.620 -4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.936 2.509 -3.307 1.00 0.00 H new ATOM 53 N ASP A 4 6.193 2.243 -1.005 1.00 0.00 N ATOM 54 CA ASP A 4 5.826 3.652 -0.917 1.00 0.00 C ATOM 55 C ASP A 4 6.831 4.413 -0.059 1.00 0.00 C ATOM 56 O ASP A 4 7.259 5.510 -0.414 1.00 0.00 O ATOM 57 CB ASP A 4 4.429 3.787 -0.309 1.00 0.00 C ATOM 58 CG ASP A 4 4.024 5.256 -0.256 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.848 6.089 -0.595 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.896 5.527 0.127 1.00 0.00 O1- ATOM 0 H ASP A 4 5.494 1.596 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 4 5.829 4.075 -1.922 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.709 3.224 -0.903 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.417 3.361 0.694 1.00 0.00 H new ATOM 76 N CYS A 6 9.950 3.595 0.612 1.00 0.00 N ATOM 77 CA CYS A 6 11.217 3.672 -0.104 1.00 0.00 C ATOM 78 C CYS A 6 11.006 3.392 -1.593 1.00 0.00 C ATOM 79 O CYS A 6 10.498 2.337 -1.970 1.00 0.00 O ATOM 80 CB CYS A 6 12.208 2.660 0.479 1.00 0.00 C ATOM 81 SG CYS A 6 12.213 1.158 -0.533 1.00 0.00 S ATOM 0 HA CYS A 6 11.621 4.678 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.208 3.092 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.933 2.418 1.506 1.00 0.00 H new ATOM 0 HG CYS A 6 11.133 1.118 -1.256 1.00 0.00 H new ATOM 86 N PRO A 7 11.385 4.314 -2.434 1.00 0.00 N ATOM 87 CA PRO A 7 11.241 4.168 -3.907 1.00 0.00 C ATOM 88 C PRO A 7 12.364 3.333 -4.516 1.00 0.00 C ATOM 89 O PRO A 7 12.909 3.678 -5.566 1.00 0.00 O ATOM 90 CB PRO A 7 11.294 5.608 -4.417 1.00 0.00 C ATOM 91 CG PRO A 7 12.085 6.369 -3.397 1.00 0.00 C ATOM 92 CD PRO A 7 11.993 5.601 -2.072 1.00 0.00 C ATOM 0 HA PRO A 7 10.324 3.646 -4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.767 5.659 -5.398 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.292 6.023 -4.525 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.124 6.466 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.691 7.379 -3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.977 5.463 -1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.384 6.137 -1.344 1.00 0.00 H new ATOM 100 N ALA A 8 12.702 2.233 -3.854 1.00 0.00 N ATOM 101 CA ALA A 8 13.763 1.356 -4.337 1.00 0.00 C ATOM 102 C ALA A 8 13.225 -0.050 -4.581 1.00 0.00 C ATOM 103 O ALA A 8 13.659 -0.739 -5.505 1.00 0.00 O ATOM 104 CB ALA A 8 14.900 1.301 -3.316 1.00 0.00 C ATOM 0 H ALA A 8 12.260 1.928 -2.987 1.00 0.00 H new ATOM 0 HA ALA A 8 14.141 1.756 -5.278 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.688 0.644 -3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.303 2.303 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.520 0.917 -2.369 1.00 0.00 H new ATOM 110 N GLY A 9 12.281 -0.470 -3.746 1.00 0.00 N ATOM 111 CA GLY A 9 11.692 -1.797 -3.881 1.00 0.00 C ATOM 112 C GLY A 9 10.600 -2.017 -2.840 1.00 0.00 C ATOM 113 O GLY A 9 10.300 -1.128 -2.043 1.00 0.00 O ATOM 0 H GLY A 9 11.910 0.084 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.275 -1.914 -4.881 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.466 -2.556 -3.768 1.00 0.00 H new ATOM 117 N GLY A 10 10.009 -3.208 -2.852 1.00 0.00 N ATOM 118 CA GLY A 10 8.950 -3.533 -1.903 1.00 0.00 C ATOM 119 C GLY A 10 9.479 -3.514 -0.472 1.00 0.00 C ATOM 120 O GLY A 10 8.810 -3.028 0.439 1.00 0.00 O ATOM 0 H GLY A 10 10.243 -3.958 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.134 -2.817 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.541 -4.517 -2.131 1.00 0.00 H new ATOM 124 N GLY A 11 10.684 -4.043 -0.284 1.00 0.00 N ATOM 125 CA GLY A 11 11.290 -4.078 1.042 1.00 0.00 C ATOM 126 C GLY A 11 11.448 -2.672 1.606 1.00 0.00 C ATOM 127 O GLY A 11 10.710 -2.266 2.502 1.00 0.00 O ATOM 0 H GLY A 11 11.255 -4.449 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.672 -4.676 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.264 -4.564 0.988 1.00 0.00 H new ATOM 152 N GLU A 14 17.605 -0.953 3.966 1.00 0.00 N ATOM 153 CA GLU A 14 18.692 0.009 3.865 1.00 0.00 C ATOM 154 C GLU A 14 18.688 0.674 2.491 1.00 0.00 C ATOM 155 O GLU A 14 19.462 1.598 2.235 1.00 0.00 O ATOM 156 CB GLU A 14 20.029 -0.697 4.087 1.00 0.00 C ATOM 157 CG GLU A 14 20.098 -1.221 5.522 1.00 0.00 C ATOM 158 CD GLU A 14 20.062 -0.056 6.505 1.00 0.00 C ATOM 159 OE1 GLU A 14 20.380 1.049 6.095 1.00 0.00 O ATOM 160 OE2 GLU A 14 19.713 -0.285 7.651 1.00 0.00 O1- ATOM 0 HA GLU A 14 18.553 0.775 4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 14 20.138 -1.521 3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.852 -0.007 3.901 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.262 -1.894 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 14 21.011 -1.799 5.663 1.00 0.00 H new ATOM 167 N GLN A 15 17.813 0.202 1.611 1.00 0.00 N ATOM 168 CA GLN A 15 17.713 0.761 0.267 1.00 0.00 C ATOM 169 C GLN A 15 17.313 2.232 0.325 1.00 0.00 C ATOM 170 O GLN A 15 17.658 3.015 -0.561 1.00 0.00 O ATOM 171 CB GLN A 15 16.688 -0.024 -0.558 1.00 0.00 C ATOM 172 CG GLN A 15 17.304 -1.338 -1.027 1.00 0.00 C ATOM 173 CD GLN A 15 16.273 -2.146 -1.807 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.154 -1.680 -2.025 1.00 0.00 O ATOM 175 NE2 GLN A 15 16.585 -3.332 -2.249 1.00 0.00 N ATOM 0 H GLN A 15 17.165 -0.563 1.802 1.00 0.00 H new ATOM 0 HA GLN A 15 18.690 0.683 -0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.799 -0.221 0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.369 0.566 -1.417 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.173 -1.139 -1.654 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.655 -1.912 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.512 -3.716 -2.067 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.902 -3.876 -2.776 1.00 0.00 H new ATOM 214 N CYS A 19 12.601 1.710 5.650 1.00 0.00 N ATOM 215 CA CYS A 19 13.148 1.665 6.999 1.00 0.00 C ATOM 216 C CYS A 19 14.313 2.638 7.169 1.00 0.00 C ATOM 217 O CYS A 19 14.550 3.142 8.267 1.00 0.00 O ATOM 218 CB CYS A 19 13.616 0.246 7.321 1.00 0.00 C ATOM 219 SG CYS A 19 15.114 -0.126 6.388 1.00 0.00 S ATOM 0 HA CYS A 19 12.357 1.962 7.688 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.808 0.150 8.390 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.833 -0.471 7.072 1.00 0.00 H new ATOM 0 HG CYS A 19 15.510 -1.333 6.666 1.00 0.00 H new ATOM 224 N CYS A 20 15.043 2.896 6.087 1.00 0.00 N ATOM 225 CA CYS A 20 16.182 3.808 6.147 1.00 0.00 C ATOM 226 C CYS A 20 16.035 4.777 7.315 1.00 0.00 C ATOM 227 O CYS A 20 16.592 4.498 8.363 1.00 0.00 O ATOM 228 CB CYS A 20 16.288 4.593 4.845 1.00 0.00 C ATOM 229 SG CYS A 20 17.635 3.922 3.837 1.00 0.00 S ATOM 230 OXT CYS A 20 15.362 5.781 7.145 1.00 0.00 O ATOM 0 H CYS A 20 14.869 2.491 5.167 1.00 0.00 H new ATOM 0 HA CYS A 20 17.087 3.218 6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.347 4.536 4.297 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.470 5.646 5.058 1.00 0.00 H new ATOM 0 HG CYS A 20 17.721 4.592 2.726 1.00 0.00 H new