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 13 TYR OH : rot -103:sc= 0.461 USER MOD Set 1.2: A 17 GLN : amide:sc= -4.85! X(o=-4.4!,f=-4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -173:sc= 0.31 USER MOD Single : A 20 LYS NZ :NH3+ -125:sc= 0.104 (180deg=-2.01!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -9.741 2.291 5.501 1.00 0.00 N ATOM 112 CA ASP A 9 -9.573 3.660 5.999 1.00 0.00 C ATOM 113 C ASP A 9 -7.998 3.751 6.087 1.00 0.00 C ATOM 114 O ASP A 9 -7.298 2.822 5.709 1.00 0.00 O ATOM 115 CB ASP A 9 -10.371 3.587 7.312 1.00 0.00 C ATOM 116 CG ASP A 9 -10.180 4.758 8.229 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.646 5.757 7.810 1.00 0.00 O ATOM 118 OD2 ASP A 9 -10.614 4.518 9.331 1.00 0.00 O ATOM 0 HA ASP A 9 -9.919 4.540 5.456 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.431 3.500 7.072 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.088 2.678 7.843 1.00 0.00 H new ATOM 123 N VAL A 10 -7.424 4.808 6.565 1.00 0.00 N ATOM 124 CA VAL A 10 -5.915 4.883 6.640 1.00 0.00 C ATOM 125 C VAL A 10 -5.202 4.395 5.326 1.00 0.00 C ATOM 126 O VAL A 10 -4.048 4.015 5.333 1.00 0.00 O ATOM 127 CB VAL A 10 -5.515 4.037 7.906 1.00 0.00 C ATOM 128 CG1 VAL A 10 -4.031 4.268 8.288 1.00 0.00 C ATOM 129 CG2 VAL A 10 -6.314 4.547 9.116 1.00 0.00 C ATOM 0 H VAL A 10 -7.917 5.631 6.911 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.581 5.916 6.733 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.704 2.990 7.670 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.784 3.671 9.166 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.391 3.973 7.456 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.873 5.323 8.511 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.045 3.968 10.000 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.084 5.599 9.287 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.381 4.436 8.920 1.00 0.00 H new ATOM 139 N SER A 11 -5.920 4.394 4.222 1.00 0.00 N ATOM 140 CA SER A 11 -5.372 3.960 2.874 1.00 0.00 C ATOM 141 C SER A 11 -5.191 2.466 2.922 1.00 0.00 C ATOM 142 O SER A 11 -4.123 1.982 2.636 1.00 0.00 O ATOM 143 CB SER A 11 -4.011 4.677 2.581 1.00 0.00 C ATOM 144 OG SER A 11 -4.401 6.049 2.542 1.00 0.00 O ATOM 0 H SER A 11 -6.897 4.685 4.192 1.00 0.00 H new ATOM 0 HA SER A 11 -6.059 4.232 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.273 4.485 3.359 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.572 4.350 1.638 1.00 0.00 H new ATOM 0 HG SER A 11 -3.616 6.607 2.363 1.00 0.00 H new ATOM 150 N SER A 12 -6.229 1.746 3.272 1.00 0.00 N ATOM 151 CA SER A 12 -6.107 0.228 3.375 1.00 0.00 C ATOM 152 C SER A 12 -4.984 0.109 4.424 1.00 0.00 C ATOM 153 O SER A 12 -4.145 -0.771 4.420 1.00 0.00 O ATOM 154 CB SER A 12 -5.652 -0.404 2.042 1.00 0.00 C ATOM 155 OG SER A 12 -6.717 -0.131 1.136 1.00 0.00 O ATOM 0 H SER A 12 -7.151 2.123 3.491 1.00 0.00 H new ATOM 0 HA SER A 12 -7.042 -0.275 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.715 0.032 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.485 -1.476 2.147 1.00 0.00 H new ATOM 0 HG SER A 12 -6.555 -0.599 0.290 1.00 0.00 H new ATOM 161 N TYR A 13 -5.028 1.051 5.353 1.00 0.00 N ATOM 162 CA TYR A 13 -4.005 1.157 6.448 1.00 0.00 C ATOM 163 C TYR A 13 -2.658 0.974 5.696 1.00 0.00 C ATOM 164 O TYR A 13 -1.749 0.218 5.992 1.00 0.00 O ATOM 165 CB TYR A 13 -4.399 0.083 7.470 1.00 0.00 C ATOM 166 CG TYR A 13 -3.296 -0.246 8.490 1.00 0.00 C ATOM 167 CD1 TYR A 13 -2.363 0.675 8.935 1.00 0.00 C ATOM 168 CD2 TYR A 13 -3.254 -1.526 8.990 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.412 0.296 9.870 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.303 -1.894 9.921 1.00 0.00 C ATOM 171 CZ TYR A 13 -1.383 -0.982 10.359 1.00 0.00 C ATOM 172 OH TYR A 13 -0.427 -1.365 11.263 1.00 0.00 O ATOM 0 H TYR A 13 -5.753 1.767 5.393 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.931 2.083 7.018 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.288 0.415 8.006 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.670 -0.828 6.937 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.376 1.686 8.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.975 -2.254 8.650 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.686 1.017 10.216 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.286 -2.904 10.304 1.00 0.00 H new ATOM 0 HH TYR A 13 0.265 -1.888 10.806 1.00 0.00 H new ATOM 182 N LEU A 14 -2.665 1.794 4.670 1.00 0.00 N ATOM 183 CA LEU A 14 -1.579 1.957 3.654 1.00 0.00 C ATOM 184 C LEU A 14 -1.237 0.528 3.143 1.00 0.00 C ATOM 185 O LEU A 14 -0.123 0.055 3.115 1.00 0.00 O ATOM 186 CB LEU A 14 -0.610 2.721 4.481 1.00 0.00 C ATOM 187 CG LEU A 14 0.546 3.370 3.745 1.00 0.00 C ATOM 188 CD1 LEU A 14 1.219 2.515 2.673 1.00 0.00 C ATOM 189 CD2 LEU A 14 0.113 4.695 3.119 1.00 0.00 C ATOM 0 H LEU A 14 -3.457 2.410 4.487 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.730 2.488 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.156 3.500 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.200 2.048 5.234 1.00 0.00 H new ATOM 0 HG LEU A 14 1.296 3.520 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.030 3.080 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.620 1.609 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.488 2.245 1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.958 5.144 2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.698 4.516 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.230 5.372 3.901 1.00 0.00 H new ATOM 201 N GLU A 15 -2.313 -0.082 2.727 1.00 0.00 N ATOM 202 CA GLU A 15 -2.400 -1.480 2.176 1.00 0.00 C ATOM 203 C GLU A 15 -1.365 -2.366 2.901 1.00 0.00 C ATOM 204 O GLU A 15 -0.378 -2.894 2.416 1.00 0.00 O ATOM 205 CB GLU A 15 -2.203 -1.299 0.659 1.00 0.00 C ATOM 206 CG GLU A 15 -2.858 -2.503 -0.124 1.00 0.00 C ATOM 207 CD GLU A 15 -4.354 -2.623 0.166 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.104 -1.906 -0.473 1.00 0.00 O ATOM 209 OE2 GLU A 15 -4.660 -3.423 1.027 1.00 0.00 O ATOM 0 H GLU A 15 -3.224 0.377 2.749 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.344 -2.000 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.651 -0.359 0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.139 -1.241 0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.705 -2.366 -1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.359 -3.431 0.153 1.00 0.00 H new ATOM 216 N GLY A 16 -1.690 -2.465 4.169 1.00 0.00 N ATOM 217 CA GLY A 16 -0.857 -3.265 5.150 1.00 0.00 C ATOM 218 C GLY A 16 0.521 -2.609 5.146 1.00 0.00 C ATOM 219 O GLY A 16 1.551 -3.253 5.071 1.00 0.00 O ATOM 0 H GLY A 16 -2.510 -2.020 4.581 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.298 -3.245 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.794 -4.311 4.850 1.00 0.00 H new ATOM 223 N GLN A 17 0.456 -1.307 5.250 1.00 0.00 N ATOM 224 CA GLN A 17 1.644 -0.392 5.254 1.00 0.00 C ATOM 225 C GLN A 17 2.802 -1.005 4.439 1.00 0.00 C ATOM 226 O GLN A 17 3.883 -1.312 4.902 1.00 0.00 O ATOM 227 CB GLN A 17 1.991 -0.094 6.747 1.00 0.00 C ATOM 228 CG GLN A 17 2.176 -1.366 7.602 1.00 0.00 C ATOM 229 CD GLN A 17 0.903 -1.930 8.212 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.959 -2.746 9.106 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.271 -1.584 7.820 1.00 0.00 N ATOM 0 H GLN A 17 -0.430 -0.809 5.338 1.00 0.00 H new ATOM 0 HA GLN A 17 1.434 0.557 4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.905 0.498 6.788 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.198 0.514 7.182 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.635 -2.137 6.982 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.877 -1.144 8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.378 -0.900 7.070 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.096 -1.993 8.258 1.00 0.00 H new ATOM 240 N ALA A 18 2.420 -1.127 3.190 1.00 0.00 N ATOM 241 CA ALA A 18 3.241 -1.687 2.066 1.00 0.00 C ATOM 242 C ALA A 18 4.180 -2.823 2.544 1.00 0.00 C ATOM 243 O ALA A 18 5.393 -2.812 2.420 1.00 0.00 O ATOM 244 CB ALA A 18 3.981 -0.477 1.485 1.00 0.00 C ATOM 0 H ALA A 18 1.492 -0.835 2.883 1.00 0.00 H new ATOM 0 HA ALA A 18 2.632 -2.170 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.608 -0.799 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.257 0.257 1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.605 -0.027 2.257 1.00 0.00 H new ATOM 250 N ALA A 19 3.501 -3.793 3.089 1.00 0.00 N ATOM 251 CA ALA A 19 4.157 -5.015 3.640 1.00 0.00 C ATOM 252 C ALA A 19 5.294 -4.602 4.612 1.00 0.00 C ATOM 253 O ALA A 19 6.401 -5.088 4.558 1.00 0.00 O ATOM 254 CB ALA A 19 4.659 -5.833 2.412 1.00 0.00 C ATOM 0 H ALA A 19 2.485 -3.790 3.179 1.00 0.00 H new ATOM 0 HA ALA A 19 3.477 -5.634 4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.150 -6.743 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.812 -6.096 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.367 -5.233 1.840 1.00 0.00 H new ATOM 260 N LYS A 20 4.938 -3.695 5.479 1.00 0.00 N ATOM 261 CA LYS A 20 5.827 -3.109 6.539 1.00 0.00 C ATOM 262 C LYS A 20 7.337 -3.515 6.522 1.00 0.00 C ATOM 263 O LYS A 20 8.176 -2.716 6.146 1.00 0.00 O ATOM 264 CB LYS A 20 5.007 -3.500 7.750 1.00 0.00 C ATOM 265 CG LYS A 20 5.643 -3.224 9.099 1.00 0.00 C ATOM 266 CD LYS A 20 4.476 -3.369 10.130 1.00 0.00 C ATOM 267 CE LYS A 20 3.817 -4.768 10.164 1.00 0.00 C ATOM 268 NZ LYS A 20 4.845 -5.738 10.624 1.00 0.00 N ATOM 0 H LYS A 20 3.995 -3.306 5.498 1.00 0.00 H new ATOM 0 HA LYS A 20 6.024 -2.041 6.441 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.054 -2.973 7.705 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.785 -4.565 7.686 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.446 -3.930 9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.079 -2.226 9.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.857 -3.137 11.125 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.711 -2.627 9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.959 -4.771 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.448 -5.041 9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.934 -6.506 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.760 -5.253 10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.561 -6.135 11.542 1.00 0.00 H new ATOM 282 N GLU A 21 7.649 -4.712 6.922 1.00 0.00 N ATOM 283 CA GLU A 21 9.068 -5.232 6.941 1.00 0.00 C ATOM 284 C GLU A 21 9.862 -4.797 5.658 1.00 0.00 C ATOM 285 O GLU A 21 11.055 -4.552 5.646 1.00 0.00 O ATOM 286 CB GLU A 21 8.936 -6.774 7.082 1.00 0.00 C ATOM 287 CG GLU A 21 8.538 -7.184 8.561 1.00 0.00 C ATOM 288 CD GLU A 21 7.282 -6.545 9.108 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.245 -6.619 8.476 1.00 0.00 O ATOM 290 OE2 GLU A 21 7.356 -5.978 10.178 1.00 0.00 O ATOM 0 H GLU A 21 6.960 -5.388 7.252 1.00 0.00 H new ATOM 0 HA GLU A 21 9.647 -4.817 7.766 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.183 -7.142 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.880 -7.248 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.417 -8.267 8.597 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.367 -6.934 9.222 1.00 0.00 H new