USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 MET CE :methyl -163:sc= -0.0978 (180deg=-0.265) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.0229 (180deg=-0.274) USER MOD Single : A 5 MET CE :methyl 172:sc= -0.0018 (180deg=-0.0471) USER MOD Single : A 7 SER OG : rot 13:sc= 0.132 USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.0134) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00252 X(o=-0.0025,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.899 -18.238 14.124 1.00 0.00 N ATOM 2 CA MET A 1 5.552 -18.052 12.681 1.00 0.00 C ATOM 3 C MET A 1 6.830 -17.832 11.859 1.00 0.00 C ATOM 4 O MET A 1 7.796 -17.257 12.333 1.00 0.00 O ATOM 5 CB MET A 1 4.618 -16.843 12.520 1.00 0.00 C ATOM 6 CG MET A 1 5.246 -15.597 13.156 1.00 0.00 C ATOM 7 SD MET A 1 4.922 -14.155 12.111 1.00 0.00 S ATOM 8 CE MET A 1 6.265 -14.424 10.927 1.00 0.00 C ATOM 0 H1 MET A 1 5.150 -17.828 14.717 1.00 0.00 H new ATOM 0 H2 MET A 1 5.988 -19.253 14.332 1.00 0.00 H new ATOM 0 H3 MET A 1 6.801 -17.763 14.328 1.00 0.00 H new ATOM 0 HA MET A 1 5.045 -18.947 12.321 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.425 -16.662 11.463 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.656 -17.053 12.988 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.833 -15.437 14.152 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.320 -15.739 13.275 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.449 -13.505 10.370 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.170 -14.711 11.462 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.986 -15.218 10.235 1.00 0.00 H new ATOM 20 N GLU A 2 6.838 -18.287 10.628 1.00 0.00 N ATOM 21 CA GLU A 2 8.044 -18.113 9.760 1.00 0.00 C ATOM 22 C GLU A 2 7.930 -16.796 8.981 1.00 0.00 C ATOM 23 O GLU A 2 6.962 -16.563 8.277 1.00 0.00 O ATOM 24 CB GLU A 2 8.145 -19.285 8.777 1.00 0.00 C ATOM 25 CG GLU A 2 9.609 -19.717 8.634 1.00 0.00 C ATOM 26 CD GLU A 2 10.363 -18.714 7.753 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.218 -18.790 6.542 1.00 0.00 O ATOM 28 OE2 GLU A 2 11.076 -17.890 8.302 1.00 0.00 O ATOM 0 H GLU A 2 6.057 -18.773 10.187 1.00 0.00 H new ATOM 0 HA GLU A 2 8.937 -18.088 10.384 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.542 -20.121 9.131 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.746 -18.993 7.806 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.078 -19.776 9.616 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.663 -20.713 8.195 1.00 0.00 H new ATOM 35 N VAL A 3 8.916 -15.939 9.104 1.00 0.00 N ATOM 36 CA VAL A 3 8.882 -14.629 8.376 1.00 0.00 C ATOM 37 C VAL A 3 9.131 -14.858 6.878 1.00 0.00 C ATOM 38 O VAL A 3 9.774 -15.816 6.484 1.00 0.00 O ATOM 39 CB VAL A 3 9.959 -13.686 8.938 1.00 0.00 C ATOM 40 CG1 VAL A 3 9.645 -13.362 10.401 1.00 0.00 C ATOM 41 CG2 VAL A 3 11.338 -14.351 8.849 1.00 0.00 C ATOM 0 H VAL A 3 9.745 -16.090 9.679 1.00 0.00 H new ATOM 0 HA VAL A 3 7.901 -14.175 8.514 1.00 0.00 H new ATOM 0 HB VAL A 3 9.966 -12.767 8.352 1.00 0.00 H new ATOM 0 HG11 VAL A 3 10.409 -12.694 10.798 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.671 -12.878 10.465 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.631 -14.284 10.983 1.00 0.00 H new ATOM 0 HG21 VAL A 3 12.094 -13.676 9.249 1.00 0.00 H new ATOM 0 HG22 VAL A 3 11.334 -15.275 9.427 1.00 0.00 H new ATOM 0 HG23 VAL A 3 11.567 -14.576 7.807 1.00 0.00 H new ATOM 51 N ALA A 4 8.625 -13.981 6.042 1.00 0.00 N ATOM 52 CA ALA A 4 8.823 -14.133 4.568 1.00 0.00 C ATOM 53 C ALA A 4 10.238 -13.681 4.190 1.00 0.00 C ATOM 54 O ALA A 4 10.604 -12.533 4.381 1.00 0.00 O ATOM 55 CB ALA A 4 7.796 -13.276 3.821 1.00 0.00 C ATOM 0 H ALA A 4 8.082 -13.164 6.321 1.00 0.00 H new ATOM 0 HA ALA A 4 8.691 -15.179 4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.942 -13.388 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.790 -13.600 4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.925 -12.230 4.098 1.00 0.00 H new ATOM 61 N MET A 5 11.033 -14.577 3.654 1.00 0.00 N ATOM 62 CA MET A 5 12.428 -14.214 3.256 1.00 0.00 C ATOM 63 C MET A 5 12.417 -13.672 1.820 1.00 0.00 C ATOM 64 O MET A 5 12.693 -14.384 0.869 1.00 0.00 O ATOM 65 CB MET A 5 13.327 -15.455 3.346 1.00 0.00 C ATOM 66 CG MET A 5 14.058 -15.466 4.691 1.00 0.00 C ATOM 67 SD MET A 5 12.975 -16.165 5.962 1.00 0.00 S ATOM 68 CE MET A 5 13.357 -17.907 5.657 1.00 0.00 C ATOM 0 H MET A 5 10.773 -15.547 3.475 1.00 0.00 H new ATOM 0 HA MET A 5 12.817 -13.448 3.926 1.00 0.00 H new ATOM 0 HB2 MET A 5 12.727 -16.359 3.240 1.00 0.00 H new ATOM 0 HB3 MET A 5 14.049 -15.453 2.529 1.00 0.00 H new ATOM 0 HG2 MET A 5 14.973 -16.053 4.615 1.00 0.00 H new ATOM 0 HG3 MET A 5 14.352 -14.453 4.966 1.00 0.00 H new ATOM 0 HE1 MET A 5 12.899 -18.521 6.433 1.00 0.00 H new ATOM 0 HE2 MET A 5 12.965 -18.200 4.683 1.00 0.00 H new ATOM 0 HE3 MET A 5 14.437 -18.050 5.671 1.00 0.00 H new ATOM 78 N VAL A 6 12.089 -12.410 1.661 1.00 0.00 N ATOM 79 CA VAL A 6 12.047 -11.798 0.295 1.00 0.00 C ATOM 80 C VAL A 6 12.657 -10.391 0.334 1.00 0.00 C ATOM 81 O VAL A 6 12.639 -9.723 1.354 1.00 0.00 O ATOM 82 CB VAL A 6 10.593 -11.713 -0.192 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.074 -13.116 -0.511 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.714 -11.080 0.894 1.00 0.00 C ATOM 0 H VAL A 6 11.848 -11.776 2.423 1.00 0.00 H new ATOM 0 HA VAL A 6 12.622 -12.421 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 6 10.555 -11.097 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.042 -13.052 -0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.691 -13.564 -1.291 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.119 -13.733 0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.684 -11.023 0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.755 -11.690 1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.077 -10.077 1.117 1.00 0.00 H new ATOM 94 N SER A 7 13.197 -9.939 -0.775 1.00 0.00 N ATOM 95 CA SER A 7 13.815 -8.577 -0.822 1.00 0.00 C ATOM 96 C SER A 7 13.574 -7.938 -2.197 1.00 0.00 C ATOM 97 O SER A 7 13.309 -8.621 -3.172 1.00 0.00 O ATOM 98 CB SER A 7 15.321 -8.693 -0.572 1.00 0.00 C ATOM 99 OG SER A 7 15.559 -8.813 0.825 1.00 0.00 O ATOM 0 H SER A 7 13.235 -10.458 -1.652 1.00 0.00 H new ATOM 0 HA SER A 7 13.361 -7.952 -0.053 1.00 0.00 H new ATOM 0 HB2 SER A 7 15.722 -9.560 -1.096 1.00 0.00 H new ATOM 0 HB3 SER A 7 15.835 -7.816 -0.966 1.00 0.00 H new ATOM 0 HG SER A 7 14.714 -8.998 1.286 1.00 0.00 H new ATOM 105 N ALA A 8 13.672 -6.627 -2.272 1.00 0.00 N ATOM 106 CA ALA A 8 13.457 -5.903 -3.569 1.00 0.00 C ATOM 107 C ALA A 8 12.133 -6.344 -4.214 1.00 0.00 C ATOM 108 O ALA A 8 12.072 -6.668 -5.389 1.00 0.00 O ATOM 109 CB ALA A 8 14.622 -6.205 -4.513 1.00 0.00 C ATOM 0 H ALA A 8 13.894 -6.023 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 8 13.409 -4.831 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.471 -5.681 -5.457 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.555 -5.871 -4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.672 -7.278 -4.697 1.00 0.00 H new ATOM 212 N MET A 17 -2.158 -8.427 -0.454 1.00 0.00 N ATOM 213 CA MET A 17 -2.313 -7.130 -1.174 1.00 0.00 C ATOM 214 C MET A 17 -1.691 -7.236 -2.574 1.00 0.00 C ATOM 215 O MET A 17 -0.789 -8.026 -2.798 1.00 0.00 O ATOM 216 CB MET A 17 -1.608 -6.022 -0.382 1.00 0.00 C ATOM 217 CG MET A 17 -2.578 -5.420 0.637 1.00 0.00 C ATOM 218 SD MET A 17 -1.761 -5.297 2.248 1.00 0.00 S ATOM 219 CE MET A 17 -1.998 -7.018 2.757 1.00 0.00 C ATOM 0 HA MET A 17 -3.373 -6.894 -1.270 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.734 -6.426 0.128 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.251 -5.247 -1.061 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.904 -4.434 0.306 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.470 -6.041 0.716 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.609 -7.156 3.766 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.061 -7.259 2.742 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.467 -7.677 2.070 1.00 0.00 H new ATOM 229 N PRO A 18 -2.203 -6.422 -3.467 1.00 0.00 N ATOM 230 CA PRO A 18 -1.693 -6.418 -4.860 1.00 0.00 C ATOM 231 C PRO A 18 -0.202 -6.069 -4.901 1.00 0.00 C ATOM 232 O PRO A 18 0.285 -5.247 -4.145 1.00 0.00 O ATOM 233 CB PRO A 18 -2.531 -5.350 -5.566 1.00 0.00 C ATOM 234 CG PRO A 18 -3.068 -4.418 -4.464 1.00 0.00 C ATOM 235 CD PRO A 18 -2.969 -5.198 -3.143 1.00 0.00 C ATOM 0 HA PRO A 18 -1.780 -7.394 -5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.927 -4.795 -6.284 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.350 -5.805 -6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.485 -3.499 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.099 -4.131 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.465 -4.610 -2.376 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.958 -5.444 -2.757 1.00 0.00 H new ATOM 243 N TYR A 19 0.514 -6.709 -5.788 1.00 0.00 N ATOM 244 CA TYR A 19 1.979 -6.466 -5.926 1.00 0.00 C ATOM 245 C TYR A 19 2.231 -5.010 -6.342 1.00 0.00 C ATOM 246 O TYR A 19 1.554 -4.476 -7.205 1.00 0.00 O ATOM 247 CB TYR A 19 2.527 -7.414 -6.992 1.00 0.00 C ATOM 248 CG TYR A 19 4.038 -7.449 -6.925 1.00 0.00 C ATOM 249 CD1 TYR A 19 4.790 -6.429 -7.521 1.00 0.00 C ATOM 250 CD2 TYR A 19 4.684 -8.500 -6.265 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.188 -6.462 -7.458 1.00 0.00 C ATOM 252 CE2 TYR A 19 6.082 -8.533 -6.202 1.00 0.00 C ATOM 253 CZ TYR A 19 6.834 -7.514 -6.798 1.00 0.00 C ATOM 254 OH TYR A 19 8.213 -7.545 -6.734 1.00 0.00 O ATOM 0 H TYR A 19 0.137 -7.403 -6.434 1.00 0.00 H new ATOM 0 HA TYR A 19 2.478 -6.646 -4.974 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.125 -8.416 -6.841 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.206 -7.087 -7.981 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.291 -5.617 -8.029 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.104 -9.286 -5.804 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.768 -5.676 -7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.580 -9.345 -5.693 1.00 0.00 H new ATOM 0 HH TYR A 19 8.500 -8.341 -6.240 1.00 0.00 H new ATOM 264 N GLY A 20 3.197 -4.367 -5.726 1.00 0.00 N ATOM 265 CA GLY A 20 3.503 -2.942 -6.066 1.00 0.00 C ATOM 266 C GLY A 20 2.337 -2.056 -5.622 1.00 0.00 C ATOM 267 O GLY A 20 1.890 -1.192 -6.354 1.00 0.00 O ATOM 0 H GLY A 20 3.788 -4.771 -5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.423 -2.627 -5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.666 -2.839 -7.139 1.00 0.00 H new ATOM 271 N TYR A 21 1.840 -2.278 -4.429 1.00 0.00 N ATOM 272 CA TYR A 21 0.695 -1.470 -3.914 1.00 0.00 C ATOM 273 C TYR A 21 1.079 -0.821 -2.599 1.00 0.00 C ATOM 274 O TYR A 21 1.040 0.388 -2.456 1.00 0.00 O ATOM 275 CB TYR A 21 -0.512 -2.389 -3.704 1.00 0.00 C ATOM 276 CG TYR A 21 -1.537 -1.700 -2.837 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.245 -0.599 -3.328 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.768 -2.161 -1.537 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.186 0.043 -2.518 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.709 -1.523 -0.726 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.420 -0.419 -1.215 1.00 0.00 C ATOM 282 OH TYR A 21 -4.348 0.216 -0.414 1.00 0.00 O ATOM 0 H TYR A 21 2.183 -2.991 -3.786 1.00 0.00 H new ATOM 0 HA TYR A 21 0.442 -0.692 -4.634 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.953 -2.650 -4.666 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.194 -3.320 -3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.065 -0.245 -4.332 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.218 -3.011 -1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.733 0.895 -2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.889 -1.880 0.277 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.388 -0.231 0.457 1.00 0.00 H new ATOM 292 N ALA A 22 1.447 -1.621 -1.648 1.00 0.00 N ATOM 293 CA ALA A 22 1.852 -1.087 -0.323 1.00 0.00 C ATOM 294 C ALA A 22 3.042 -0.129 -0.494 1.00 0.00 C ATOM 295 O ALA A 22 3.305 0.700 0.359 1.00 0.00 O ATOM 296 CB ALA A 22 2.237 -2.255 0.571 1.00 0.00 C ATOM 0 H ALA A 22 1.486 -2.637 -1.731 1.00 0.00 H new ATOM 0 HA ALA A 22 1.028 -0.536 0.131 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.538 -1.881 1.550 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.383 -2.923 0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.067 -2.800 0.121 1.00 0.00 H new ATOM 302 N ALA A 23 3.737 -0.216 -1.610 1.00 0.00 N ATOM 303 CA ALA A 23 4.886 0.705 -1.868 1.00 0.00 C ATOM 304 C ALA A 23 4.331 2.023 -2.418 1.00 0.00 C ATOM 305 O ALA A 23 4.847 3.091 -2.144 1.00 0.00 O ATOM 306 CB ALA A 23 5.834 0.076 -2.892 1.00 0.00 C ATOM 0 H ALA A 23 3.553 -0.890 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 23 5.438 0.885 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.670 0.751 -3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.211 -0.871 -2.505 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.297 -0.101 -3.824 1.00 0.00 H new ATOM 312 N GLN A 24 3.265 1.938 -3.179 1.00 0.00 N ATOM 313 CA GLN A 24 2.619 3.155 -3.757 1.00 0.00 C ATOM 314 C GLN A 24 2.026 3.993 -2.615 1.00 0.00 C ATOM 315 O GLN A 24 2.284 5.177 -2.505 1.00 0.00 O ATOM 316 CB GLN A 24 1.500 2.714 -4.709 1.00 0.00 C ATOM 317 CG GLN A 24 0.732 3.935 -5.220 1.00 0.00 C ATOM 318 CD GLN A 24 -0.764 3.613 -5.272 1.00 0.00 C ATOM 319 OE1 GLN A 24 -1.330 3.473 -6.339 1.00 0.00 O ATOM 320 NE2 GLN A 24 -1.435 3.488 -4.157 1.00 0.00 N ATOM 0 H GLN A 24 2.809 1.060 -3.427 1.00 0.00 H new ATOM 0 HA GLN A 24 3.351 3.751 -4.303 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.923 2.163 -5.549 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.819 2.036 -4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.908 4.789 -4.566 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.089 4.214 -6.211 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.962 3.605 -3.261 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.432 3.273 -4.183 1.00 0.00 H new ATOM 329 N ALA A 25 1.235 3.372 -1.770 1.00 0.00 N ATOM 330 CA ALA A 25 0.608 4.097 -0.620 1.00 0.00 C ATOM 331 C ALA A 25 1.693 4.677 0.296 1.00 0.00 C ATOM 332 O ALA A 25 1.520 5.736 0.872 1.00 0.00 O ATOM 333 CB ALA A 25 -0.256 3.121 0.179 1.00 0.00 C ATOM 0 H ALA A 25 0.995 2.382 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.006 4.911 -1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.715 3.644 1.018 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.035 2.714 -0.465 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.366 2.308 0.555 1.00 0.00 H new ATOM 339 N ARG A 26 2.812 4.000 0.425 1.00 0.00 N ATOM 340 CA ARG A 26 3.912 4.520 1.293 1.00 0.00 C ATOM 341 C ARG A 26 4.626 5.654 0.556 1.00 0.00 C ATOM 342 O ARG A 26 5.086 6.602 1.161 1.00 0.00 O ATOM 343 CB ARG A 26 4.910 3.399 1.604 1.00 0.00 C ATOM 344 CG ARG A 26 5.037 3.233 3.123 1.00 0.00 C ATOM 345 CD ARG A 26 6.021 4.269 3.679 1.00 0.00 C ATOM 346 NE ARG A 26 5.328 5.580 3.853 1.00 0.00 N ATOM 347 CZ ARG A 26 4.698 5.848 4.966 1.00 0.00 C ATOM 348 NH1 ARG A 26 3.446 5.496 5.112 1.00 0.00 N ATOM 349 NH2 ARG A 26 5.320 6.471 5.933 1.00 0.00 N ATOM 0 H ARG A 26 3.008 3.111 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 26 3.495 4.888 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.576 2.465 1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.882 3.633 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.062 3.355 3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.382 2.227 3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.421 3.929 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.867 4.381 3.001 1.00 0.00 H new ATOM 0 HE ARG A 26 5.346 6.269 3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.961 5.012 4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.955 5.706 5.981 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.295 6.747 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.830 6.681 6.803 1.00 0.00 H new ATOM 363 N ALA A 27 4.703 5.563 -0.751 1.00 0.00 N ATOM 364 CA ALA A 27 5.366 6.631 -1.553 1.00 0.00 C ATOM 365 C ALA A 27 4.503 7.900 -1.527 1.00 0.00 C ATOM 366 O ALA A 27 5.011 9.005 -1.550 1.00 0.00 O ATOM 367 CB ALA A 27 5.525 6.143 -2.993 1.00 0.00 C ATOM 0 H ALA A 27 4.330 4.786 -1.297 1.00 0.00 H new ATOM 0 HA ALA A 27 6.346 6.857 -1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.009 6.917 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.136 5.240 -3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.544 5.923 -3.413 1.00 0.00 H new ATOM 373 N ARG A 28 3.200 7.744 -1.461 1.00 0.00 N ATOM 374 CA ARG A 28 2.295 8.932 -1.409 1.00 0.00 C ATOM 375 C ARG A 28 2.320 9.516 0.006 1.00 0.00 C ATOM 376 O ARG A 28 2.249 10.718 0.193 1.00 0.00 O ATOM 377 CB ARG A 28 0.865 8.509 -1.764 1.00 0.00 C ATOM 378 CG ARG A 28 0.591 8.801 -3.243 1.00 0.00 C ATOM 379 CD ARG A 28 0.639 7.497 -4.045 1.00 0.00 C ATOM 380 NE ARG A 28 -0.431 6.573 -3.565 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.681 6.794 -3.881 1.00 0.00 C ATOM 382 NH1 ARG A 28 -2.091 6.597 -5.108 1.00 0.00 N ATOM 383 NH2 ARG A 28 -2.519 7.212 -2.969 1.00 0.00 N ATOM 0 H ARG A 28 2.726 6.841 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 28 2.633 9.682 -2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.729 7.446 -1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.151 9.046 -1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.385 9.273 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.330 9.503 -3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.504 7.706 -5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.616 7.026 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.187 5.767 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.436 6.271 -5.818 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.066 6.769 -5.354 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.198 7.365 -2.013 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.494 7.385 -3.213 1.00 0.00 H new ATOM 397 N GLU A 29 2.431 8.666 0.997 1.00 0.00 N ATOM 398 CA GLU A 29 2.476 9.141 2.415 1.00 0.00 C ATOM 399 C GLU A 29 3.865 9.713 2.717 1.00 0.00 C ATOM 400 O GLU A 29 3.995 10.729 3.375 1.00 0.00 O ATOM 401 CB GLU A 29 2.187 7.968 3.359 1.00 0.00 C ATOM 402 CG GLU A 29 1.253 8.427 4.484 1.00 0.00 C ATOM 403 CD GLU A 29 2.073 9.077 5.605 1.00 0.00 C ATOM 404 OE1 GLU A 29 2.611 8.345 6.421 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.147 10.294 5.629 1.00 0.00 O ATOM 0 H GLU A 29 2.493 7.654 0.883 1.00 0.00 H new ATOM 0 HA GLU A 29 1.724 9.916 2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.730 7.148 2.806 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.119 7.589 3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.523 9.137 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.694 7.577 4.875 1.00 0.00 H new ATOM 412 N ARG A 30 4.900 9.066 2.229 1.00 0.00 N ATOM 413 CA ARG A 30 6.294 9.558 2.466 1.00 0.00 C ATOM 414 C ARG A 30 6.478 10.938 1.811 1.00 0.00 C ATOM 415 O ARG A 30 7.265 11.745 2.270 1.00 0.00 O ATOM 416 CB ARG A 30 7.302 8.552 1.880 1.00 0.00 C ATOM 417 CG ARG A 30 7.329 8.652 0.351 1.00 0.00 C ATOM 418 CD ARG A 30 8.560 9.446 -0.093 1.00 0.00 C ATOM 419 NE ARG A 30 8.221 10.262 -1.294 1.00 0.00 N ATOM 420 CZ ARG A 30 8.381 9.763 -2.492 1.00 0.00 C ATOM 421 NH1 ARG A 30 9.584 9.540 -2.953 1.00 0.00 N ATOM 422 NH2 ARG A 30 7.336 9.490 -3.229 1.00 0.00 N ATOM 0 H ARG A 30 4.836 8.213 1.673 1.00 0.00 H new ATOM 0 HA ARG A 30 6.468 9.652 3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.296 8.748 2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.031 7.540 2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.350 7.654 -0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.422 9.139 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.899 10.094 0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.381 8.766 -0.322 1.00 0.00 H new ATOM 0 HE ARG A 30 7.864 11.211 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.399 9.755 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.708 9.151 -3.888 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.398 9.666 -2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.459 9.101 -4.164 1.00 0.00 H new ATOM 436 N GLU A 31 5.748 11.211 0.749 1.00 0.00 N ATOM 437 CA GLU A 31 5.861 12.536 0.064 1.00 0.00 C ATOM 438 C GLU A 31 5.287 13.633 0.969 1.00 0.00 C ATOM 439 O GLU A 31 5.712 14.771 0.914 1.00 0.00 O ATOM 440 CB GLU A 31 5.080 12.497 -1.253 1.00 0.00 C ATOM 441 CG GLU A 31 5.504 13.672 -2.144 1.00 0.00 C ATOM 442 CD GLU A 31 6.977 13.520 -2.546 1.00 0.00 C ATOM 443 OE1 GLU A 31 7.245 12.767 -3.469 1.00 0.00 O ATOM 444 OE2 GLU A 31 7.810 14.162 -1.926 1.00 0.00 O ATOM 0 H GLU A 31 5.077 10.567 0.329 1.00 0.00 H new ATOM 0 HA GLU A 31 6.910 12.750 -0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.264 11.554 -1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.010 12.548 -1.053 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.877 13.708 -3.035 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.358 14.613 -1.613 1.00 0.00 H new