USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 Set 1.1: A 17 GLN : amide:sc= -0.622! C(o=-0.77!,f=-15!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -132:sc= -0.151 (180deg=-3.1!) USER MOD Single : A 11 SER OG : rot -80:sc= 0.892 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.133 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -11.270 3.303 5.411 1.00 0.00 N ATOM 112 CA ASP A 9 -10.310 3.399 6.558 1.00 0.00 C ATOM 113 C ASP A 9 -9.514 2.078 6.708 1.00 0.00 C ATOM 114 O ASP A 9 -8.386 1.964 6.268 1.00 0.00 O ATOM 115 CB ASP A 9 -11.229 3.765 7.766 1.00 0.00 C ATOM 116 CG ASP A 9 -10.522 3.741 9.110 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.336 3.482 9.150 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.261 3.995 10.034 1.00 0.00 O ATOM 0 HA ASP A 9 -9.526 4.147 6.443 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.646 4.759 7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.067 3.069 7.796 1.00 0.00 H new ATOM 123 N VAL A 10 -10.149 1.126 7.333 1.00 0.00 N ATOM 124 CA VAL A 10 -9.565 -0.244 7.574 1.00 0.00 C ATOM 125 C VAL A 10 -8.555 -0.619 6.460 1.00 0.00 C ATOM 126 O VAL A 10 -7.420 -0.985 6.705 1.00 0.00 O ATOM 127 CB VAL A 10 -10.756 -1.248 7.637 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.239 -2.680 7.865 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.647 -0.905 8.844 1.00 0.00 C ATOM 0 H VAL A 10 -11.091 1.239 7.706 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.007 -0.269 8.510 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.305 -1.181 6.697 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.083 -3.369 7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.579 -2.963 7.045 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.689 -2.723 8.805 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.481 -1.605 8.891 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.061 -0.976 9.760 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.031 0.110 8.736 1.00 0.00 H new ATOM 139 N SER A 11 -9.019 -0.500 5.243 1.00 0.00 N ATOM 140 CA SER A 11 -8.142 -0.827 4.053 1.00 0.00 C ATOM 141 C SER A 11 -6.929 0.125 4.010 1.00 0.00 C ATOM 142 O SER A 11 -5.794 -0.294 4.147 1.00 0.00 O ATOM 143 CB SER A 11 -8.940 -0.665 2.757 1.00 0.00 C ATOM 144 OG SER A 11 -8.116 -1.341 1.817 1.00 0.00 O ATOM 0 H SER A 11 -9.963 -0.192 5.011 1.00 0.00 H new ATOM 0 HA SER A 11 -7.797 -1.857 4.150 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.931 -1.114 2.829 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.084 0.383 2.494 1.00 0.00 H new ATOM 0 HG SER A 11 -7.385 -0.750 1.538 1.00 0.00 H new ATOM 150 N SER A 12 -7.197 1.395 3.838 1.00 0.00 N ATOM 151 CA SER A 12 -6.096 2.427 3.781 1.00 0.00 C ATOM 152 C SER A 12 -5.083 2.172 4.898 1.00 0.00 C ATOM 153 O SER A 12 -3.888 2.283 4.718 1.00 0.00 O ATOM 154 CB SER A 12 -6.690 3.823 3.946 1.00 0.00 C ATOM 155 OG SER A 12 -5.561 4.692 3.818 1.00 0.00 O ATOM 0 H SER A 12 -8.139 1.772 3.733 1.00 0.00 H new ATOM 0 HA SER A 12 -5.594 2.356 2.816 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.442 4.030 3.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.176 3.939 4.915 1.00 0.00 H new ATOM 0 HG SER A 12 -5.853 5.623 3.910 1.00 0.00 H new ATOM 161 N TYR A 13 -5.593 1.844 6.055 1.00 0.00 N ATOM 162 CA TYR A 13 -4.703 1.554 7.223 1.00 0.00 C ATOM 163 C TYR A 13 -3.778 0.381 6.808 1.00 0.00 C ATOM 164 O TYR A 13 -2.571 0.532 6.818 1.00 0.00 O ATOM 165 CB TYR A 13 -5.574 1.169 8.451 1.00 0.00 C ATOM 166 CG TYR A 13 -4.600 0.642 9.516 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.766 1.504 10.198 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.524 -0.709 9.779 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.867 1.013 11.129 1.00 0.00 C ATOM 170 CE2 TYR A 13 -3.622 -1.190 10.712 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.796 -0.331 11.383 1.00 0.00 C ATOM 172 OH TYR A 13 -1.897 -0.816 12.302 1.00 0.00 O ATOM 0 H TYR A 13 -6.592 1.763 6.245 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.105 2.422 7.499 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.128 2.032 8.822 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.309 0.409 8.185 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.815 2.565 10.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.172 -1.396 9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.217 1.694 11.659 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.570 -2.250 10.911 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.981 -1.791 12.359 1.00 0.00 H new ATOM 182 N LEU A 14 -4.356 -0.748 6.465 1.00 0.00 N ATOM 183 CA LEU A 14 -3.531 -1.939 6.036 1.00 0.00 C ATOM 184 C LEU A 14 -2.382 -1.452 5.117 1.00 0.00 C ATOM 185 O LEU A 14 -1.228 -1.760 5.347 1.00 0.00 O ATOM 186 CB LEU A 14 -4.467 -2.944 5.296 1.00 0.00 C ATOM 187 CG LEU A 14 -5.480 -3.586 6.263 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.491 -4.367 5.427 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.763 -4.620 7.142 1.00 0.00 C ATOM 0 H LEU A 14 -5.364 -0.902 6.462 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.087 -2.442 6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.001 -2.427 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.867 -3.723 4.825 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.947 -2.811 6.871 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.223 -4.834 6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.999 -3.688 4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.973 -5.137 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.479 -5.075 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.324 -5.392 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.976 -4.128 7.714 1.00 0.00 H new ATOM 201 N GLU A 15 -2.762 -0.703 4.117 1.00 0.00 N ATOM 202 CA GLU A 15 -1.795 -0.121 3.115 1.00 0.00 C ATOM 203 C GLU A 15 -0.693 0.713 3.844 1.00 0.00 C ATOM 204 O GLU A 15 0.489 0.409 3.812 1.00 0.00 O ATOM 205 CB GLU A 15 -2.626 0.760 2.156 1.00 0.00 C ATOM 206 CG GLU A 15 -3.719 -0.082 1.407 1.00 0.00 C ATOM 207 CD GLU A 15 -4.847 0.803 0.882 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.527 1.797 0.261 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.972 0.418 1.144 1.00 0.00 O ATOM 0 H GLU A 15 -3.736 -0.457 3.940 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.279 -0.904 2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.104 1.562 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.966 1.231 1.428 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.260 -0.619 0.577 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.129 -0.832 2.084 1.00 0.00 H new ATOM 216 N GLY A 16 -1.157 1.758 4.489 1.00 0.00 N ATOM 217 CA GLY A 16 -0.320 2.739 5.290 1.00 0.00 C ATOM 218 C GLY A 16 0.652 2.018 6.207 1.00 0.00 C ATOM 219 O GLY A 16 1.760 2.455 6.475 1.00 0.00 O ATOM 0 H GLY A 16 -2.150 1.992 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.232 3.388 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.974 3.379 5.882 1.00 0.00 H new ATOM 223 N GLN A 17 0.189 0.910 6.698 1.00 0.00 N ATOM 224 CA GLN A 17 1.029 0.086 7.601 1.00 0.00 C ATOM 225 C GLN A 17 2.000 -0.721 6.719 1.00 0.00 C ATOM 226 O GLN A 17 3.179 -0.413 6.723 1.00 0.00 O ATOM 227 CB GLN A 17 0.093 -0.844 8.449 1.00 0.00 C ATOM 228 CG GLN A 17 0.336 -0.597 9.993 1.00 0.00 C ATOM 229 CD GLN A 17 1.792 -0.697 10.446 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.661 0.036 10.024 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.131 -1.580 11.309 1.00 0.00 N ATOM 0 H GLN A 17 -0.742 0.536 6.512 1.00 0.00 H new ATOM 0 HA GLN A 17 1.607 0.695 8.296 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.950 -0.647 8.201 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.287 -1.888 8.205 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.041 0.393 10.250 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.254 -1.319 10.558 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.431 -2.217 11.689 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.101 -1.647 11.616 1.00 0.00 H new ATOM 240 N ALA A 18 1.495 -1.681 5.993 1.00 0.00 N ATOM 241 CA ALA A 18 2.310 -2.559 5.084 1.00 0.00 C ATOM 242 C ALA A 18 3.592 -1.867 4.541 1.00 0.00 C ATOM 243 O ALA A 18 4.702 -2.328 4.730 1.00 0.00 O ATOM 244 CB ALA A 18 1.333 -2.992 3.962 1.00 0.00 C ATOM 0 H ALA A 18 0.500 -1.907 5.990 1.00 0.00 H new ATOM 0 HA ALA A 18 2.709 -3.419 5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.854 -3.638 3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.494 -3.534 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.962 -2.109 3.442 1.00 0.00 H new ATOM 250 N ALA A 19 3.362 -0.761 3.882 1.00 0.00 N ATOM 251 CA ALA A 19 4.439 0.090 3.265 1.00 0.00 C ATOM 252 C ALA A 19 5.871 -0.021 3.895 1.00 0.00 C ATOM 253 O ALA A 19 6.880 -0.044 3.206 1.00 0.00 O ATOM 254 CB ALA A 19 3.874 1.532 3.325 1.00 0.00 C ATOM 0 H ALA A 19 2.423 -0.391 3.737 1.00 0.00 H new ATOM 0 HA ALA A 19 4.638 -0.260 2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.597 2.224 2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.943 1.582 2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.684 1.805 4.363 1.00 0.00 H new ATOM 260 N LYS A 20 5.896 -0.076 5.205 1.00 0.00 N ATOM 261 CA LYS A 20 7.184 -0.184 5.985 1.00 0.00 C ATOM 262 C LYS A 20 8.272 -1.049 5.310 1.00 0.00 C ATOM 263 O LYS A 20 9.394 -0.622 5.117 1.00 0.00 O ATOM 264 CB LYS A 20 6.882 -0.768 7.408 1.00 0.00 C ATOM 265 CG LYS A 20 5.870 0.049 8.243 1.00 0.00 C ATOM 266 CD LYS A 20 6.064 1.597 8.051 1.00 0.00 C ATOM 267 CE LYS A 20 4.958 2.353 8.766 1.00 0.00 C ATOM 268 NZ LYS A 20 3.693 1.834 8.185 1.00 0.00 N ATOM 0 H LYS A 20 5.059 -0.050 5.787 1.00 0.00 H new ATOM 0 HA LYS A 20 7.586 0.828 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.503 -1.784 7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.818 -0.837 7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.856 -0.228 7.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.983 -0.203 9.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.035 1.901 8.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.056 1.844 6.989 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.996 2.182 9.842 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.051 3.428 8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.077 2.631 7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.906 1.272 7.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.210 1.235 8.885 1.00 0.00 H new ATOM 282 N GLU A 21 7.885 -2.247 4.974 1.00 0.00 N ATOM 283 CA GLU A 21 8.821 -3.215 4.311 1.00 0.00 C ATOM 284 C GLU A 21 9.841 -2.567 3.343 1.00 0.00 C ATOM 285 O GLU A 21 11.046 -2.692 3.494 1.00 0.00 O ATOM 286 CB GLU A 21 7.929 -4.266 3.594 1.00 0.00 C ATOM 287 CG GLU A 21 8.829 -5.256 2.744 1.00 0.00 C ATOM 288 CD GLU A 21 10.109 -5.664 3.446 1.00 0.00 C ATOM 289 OE1 GLU A 21 10.038 -6.113 4.571 1.00 0.00 O ATOM 290 OE2 GLU A 21 11.149 -5.500 2.843 1.00 0.00 O ATOM 0 H GLU A 21 6.944 -2.608 5.131 1.00 0.00 H new ATOM 0 HA GLU A 21 9.456 -3.671 5.071 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.352 -4.827 4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.213 -3.764 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.251 -6.150 2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.080 -4.782 1.795 1.00 0.00 H new