USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 -124:sc= -0.523 (180deg=-1.17) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -115:sc= -0.0114 (180deg=-0.291) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 30:sc=0.000517 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.78! C(o=-1.8!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.520 -18.032 -10.233 1.00 0.00 N ATOM 2 CA MET A 1 16.867 -16.977 -9.234 1.00 0.00 C ATOM 3 C MET A 1 16.056 -15.708 -9.524 1.00 0.00 C ATOM 4 O MET A 1 16.089 -15.177 -10.620 1.00 0.00 O ATOM 5 CB MET A 1 18.365 -16.663 -9.317 1.00 0.00 C ATOM 6 CG MET A 1 18.917 -16.412 -7.911 1.00 0.00 C ATOM 7 SD MET A 1 18.608 -14.692 -7.438 1.00 0.00 S ATOM 8 CE MET A 1 17.562 -15.032 -6.001 1.00 0.00 C ATOM 0 H1 MET A 1 17.071 -18.892 -10.035 1.00 0.00 H new ATOM 0 H2 MET A 1 15.505 -18.249 -10.170 1.00 0.00 H new ATOM 0 H3 MET A 1 16.743 -17.691 -11.190 1.00 0.00 H new ATOM 0 HA MET A 1 16.630 -17.335 -8.232 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.895 -17.493 -9.784 1.00 0.00 H new ATOM 0 HB3 MET A 1 18.529 -15.787 -9.944 1.00 0.00 H new ATOM 0 HG2 MET A 1 18.444 -17.087 -7.198 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.987 -16.620 -7.886 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.605 -14.523 -6.119 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.394 -16.106 -5.919 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.056 -14.672 -5.098 1.00 0.00 H new ATOM 20 N GLU A 2 15.328 -15.222 -8.545 1.00 0.00 N ATOM 21 CA GLU A 2 14.507 -13.987 -8.747 1.00 0.00 C ATOM 22 C GLU A 2 14.330 -13.255 -7.408 1.00 0.00 C ATOM 23 O GLU A 2 14.227 -13.871 -6.361 1.00 0.00 O ATOM 24 CB GLU A 2 13.130 -14.365 -9.315 1.00 0.00 C ATOM 25 CG GLU A 2 12.491 -15.471 -8.463 1.00 0.00 C ATOM 26 CD GLU A 2 12.529 -16.800 -9.227 1.00 0.00 C ATOM 27 OE1 GLU A 2 11.640 -17.024 -10.034 1.00 0.00 O ATOM 28 OE2 GLU A 2 13.443 -17.573 -8.990 1.00 0.00 O ATOM 0 H GLU A 2 15.268 -15.630 -7.612 1.00 0.00 H new ATOM 0 HA GLU A 2 15.018 -13.330 -9.451 1.00 0.00 H new ATOM 0 HB2 GLU A 2 12.482 -13.489 -9.332 1.00 0.00 H new ATOM 0 HB3 GLU A 2 13.234 -14.704 -10.346 1.00 0.00 H new ATOM 0 HG2 GLU A 2 13.024 -15.569 -7.517 1.00 0.00 H new ATOM 0 HG3 GLU A 2 11.461 -15.208 -8.222 1.00 0.00 H new ATOM 35 N VAL A 3 14.295 -11.944 -7.442 1.00 0.00 N ATOM 36 CA VAL A 3 14.124 -11.152 -6.182 1.00 0.00 C ATOM 37 C VAL A 3 13.023 -10.100 -6.374 1.00 0.00 C ATOM 38 O VAL A 3 12.883 -9.521 -7.439 1.00 0.00 O ATOM 39 CB VAL A 3 15.445 -10.455 -5.818 1.00 0.00 C ATOM 40 CG1 VAL A 3 16.471 -11.499 -5.374 1.00 0.00 C ATOM 41 CG2 VAL A 3 15.990 -9.693 -7.034 1.00 0.00 C ATOM 0 H VAL A 3 14.378 -11.386 -8.292 1.00 0.00 H new ATOM 0 HA VAL A 3 13.841 -11.827 -5.375 1.00 0.00 H new ATOM 0 HB VAL A 3 15.262 -9.752 -5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.407 -11.003 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 3 16.092 -12.034 -4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 3 16.646 -12.205 -6.186 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.926 -9.202 -6.766 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.167 -10.392 -7.852 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.264 -8.943 -7.349 1.00 0.00 H new ATOM 51 N ALA A 4 12.243 -9.853 -5.348 1.00 0.00 N ATOM 52 CA ALA A 4 11.147 -8.841 -5.454 1.00 0.00 C ATOM 53 C ALA A 4 11.706 -7.444 -5.164 1.00 0.00 C ATOM 54 O ALA A 4 12.321 -7.212 -4.138 1.00 0.00 O ATOM 55 CB ALA A 4 10.047 -9.168 -4.439 1.00 0.00 C ATOM 0 H ALA A 4 12.320 -10.311 -4.440 1.00 0.00 H new ATOM 0 HA ALA A 4 10.732 -8.865 -6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.249 -8.430 -4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.645 -10.160 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.463 -9.147 -3.432 1.00 0.00 H new ATOM 61 N MET A 5 11.490 -6.512 -6.064 1.00 0.00 N ATOM 62 CA MET A 5 11.999 -5.123 -5.854 1.00 0.00 C ATOM 63 C MET A 5 11.012 -4.355 -4.961 1.00 0.00 C ATOM 64 O MET A 5 10.169 -3.613 -5.437 1.00 0.00 O ATOM 65 CB MET A 5 12.147 -4.420 -7.211 1.00 0.00 C ATOM 66 CG MET A 5 13.390 -3.525 -7.195 1.00 0.00 C ATOM 67 SD MET A 5 13.059 -2.044 -6.206 1.00 0.00 S ATOM 68 CE MET A 5 12.141 -1.126 -7.468 1.00 0.00 C ATOM 0 H MET A 5 10.981 -6.657 -6.936 1.00 0.00 H new ATOM 0 HA MET A 5 12.974 -5.154 -5.367 1.00 0.00 H new ATOM 0 HB2 MET A 5 12.230 -5.159 -8.008 1.00 0.00 H new ATOM 0 HB3 MET A 5 11.260 -3.823 -7.421 1.00 0.00 H new ATOM 0 HG2 MET A 5 14.238 -4.070 -6.780 1.00 0.00 H new ATOM 0 HG3 MET A 5 13.660 -3.242 -8.212 1.00 0.00 H new ATOM 0 HE1 MET A 5 12.700 -0.232 -7.746 1.00 0.00 H new ATOM 0 HE2 MET A 5 12.002 -1.755 -8.347 1.00 0.00 H new ATOM 0 HE3 MET A 5 11.168 -0.837 -7.072 1.00 0.00 H new ATOM 78 N VAL A 6 11.113 -4.539 -3.666 1.00 0.00 N ATOM 79 CA VAL A 6 10.191 -3.836 -2.719 1.00 0.00 C ATOM 80 C VAL A 6 11.013 -3.078 -1.669 1.00 0.00 C ATOM 81 O VAL A 6 12.012 -3.572 -1.173 1.00 0.00 O ATOM 82 CB VAL A 6 9.278 -4.861 -2.027 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.516 -5.668 -3.084 1.00 0.00 C ATOM 84 CG2 VAL A 6 10.116 -5.817 -1.171 1.00 0.00 C ATOM 0 H VAL A 6 11.799 -5.150 -3.222 1.00 0.00 H new ATOM 0 HA VAL A 6 9.575 -3.127 -3.273 1.00 0.00 H new ATOM 0 HB VAL A 6 8.572 -4.330 -1.389 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.869 -6.394 -2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.910 -4.994 -3.689 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.226 -6.191 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.461 -6.539 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 6 10.829 -6.343 -1.806 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.655 -5.249 -0.413 1.00 0.00 H new ATOM 94 N SER A 7 10.601 -1.879 -1.327 1.00 0.00 N ATOM 95 CA SER A 7 11.351 -1.080 -0.310 1.00 0.00 C ATOM 96 C SER A 7 10.785 -1.362 1.085 1.00 0.00 C ATOM 97 O SER A 7 9.590 -1.262 1.311 1.00 0.00 O ATOM 98 CB SER A 7 11.220 0.412 -0.620 1.00 0.00 C ATOM 99 OG SER A 7 11.855 0.694 -1.861 1.00 0.00 O ATOM 0 H SER A 7 9.775 -1.420 -1.711 1.00 0.00 H new ATOM 0 HA SER A 7 12.403 -1.363 -0.341 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.168 0.694 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.675 1.001 0.176 1.00 0.00 H new ATOM 0 HG SER A 7 11.770 1.649 -2.062 1.00 0.00 H new ATOM 105 N ALA A 8 11.642 -1.713 2.018 1.00 0.00 N ATOM 106 CA ALA A 8 11.192 -2.015 3.418 1.00 0.00 C ATOM 107 C ALA A 8 10.034 -3.023 3.394 1.00 0.00 C ATOM 108 O ALA A 8 9.094 -2.928 4.165 1.00 0.00 O ATOM 109 CB ALA A 8 10.740 -0.719 4.092 1.00 0.00 C ATOM 0 H ALA A 8 12.647 -1.804 1.867 1.00 0.00 H new ATOM 0 HA ALA A 8 12.020 -2.448 3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.412 -0.933 5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.571 -0.014 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.914 -0.285 3.529 1.00 0.00 H new ATOM 212 N MET A 17 -1.146 -8.030 0.404 1.00 0.00 N ATOM 213 CA MET A 17 -1.533 -6.910 -0.499 1.00 0.00 C ATOM 214 C MET A 17 -0.967 -7.155 -1.905 1.00 0.00 C ATOM 215 O MET A 17 0.038 -7.827 -2.065 1.00 0.00 O ATOM 216 CB MET A 17 -0.970 -5.596 0.055 1.00 0.00 C ATOM 217 CG MET A 17 -1.828 -5.122 1.231 1.00 0.00 C ATOM 218 SD MET A 17 -0.753 -4.516 2.556 1.00 0.00 S ATOM 219 CE MET A 17 -0.319 -6.127 3.256 1.00 0.00 C ATOM 0 HA MET A 17 -2.620 -6.851 -0.555 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.061 -5.739 0.379 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.956 -4.837 -0.727 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.504 -4.331 0.906 1.00 0.00 H new ATOM 0 HG3 MET A 17 -2.448 -5.941 1.597 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.352 -5.987 4.104 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.224 -6.635 3.589 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.177 -6.732 2.497 1.00 0.00 H new ATOM 229 N PRO A 18 -1.640 -6.586 -2.877 1.00 0.00 N ATOM 230 CA PRO A 18 -1.198 -6.733 -4.286 1.00 0.00 C ATOM 231 C PRO A 18 0.226 -6.210 -4.473 1.00 0.00 C ATOM 232 O PRO A 18 0.655 -5.265 -3.834 1.00 0.00 O ATOM 233 CB PRO A 18 -2.206 -5.904 -5.087 1.00 0.00 C ATOM 234 CG PRO A 18 -2.816 -4.890 -4.101 1.00 0.00 C ATOM 235 CD PRO A 18 -2.552 -5.436 -2.688 1.00 0.00 C ATOM 0 HA PRO A 18 -1.172 -7.774 -4.608 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.717 -5.393 -5.916 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.979 -6.541 -5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.363 -3.907 -4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.885 -4.773 -4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.100 -4.676 -2.051 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.480 -5.745 -2.206 1.00 0.00 H new ATOM 243 N TYR A 19 0.956 -6.847 -5.347 1.00 0.00 N ATOM 244 CA TYR A 19 2.366 -6.450 -5.618 1.00 0.00 C ATOM 245 C TYR A 19 2.415 -5.032 -6.205 1.00 0.00 C ATOM 246 O TYR A 19 1.611 -4.669 -7.046 1.00 0.00 O ATOM 247 CB TYR A 19 2.957 -7.449 -6.609 1.00 0.00 C ATOM 248 CG TYR A 19 4.464 -7.323 -6.628 1.00 0.00 C ATOM 249 CD1 TYR A 19 5.077 -6.338 -7.411 1.00 0.00 C ATOM 250 CD2 TYR A 19 5.248 -8.192 -5.858 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.472 -6.219 -7.423 1.00 0.00 C ATOM 252 CE2 TYR A 19 6.642 -8.073 -5.869 1.00 0.00 C ATOM 253 CZ TYR A 19 7.254 -7.088 -6.653 1.00 0.00 C ATOM 254 OH TYR A 19 8.629 -6.970 -6.662 1.00 0.00 O ATOM 0 H TYR A 19 0.627 -7.642 -5.895 1.00 0.00 H new ATOM 0 HA TYR A 19 2.941 -6.453 -4.692 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.671 -8.463 -6.331 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.555 -7.267 -7.606 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.473 -5.669 -8.006 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.776 -8.954 -5.256 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.944 -5.457 -8.026 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.246 -8.741 -5.273 1.00 0.00 H new ATOM 0 HH TYR A 19 8.876 -6.035 -6.821 1.00 0.00 H new ATOM 264 N GLY A 20 3.355 -4.230 -5.756 1.00 0.00 N ATOM 265 CA GLY A 20 3.474 -2.828 -6.264 1.00 0.00 C ATOM 266 C GLY A 20 2.240 -2.025 -5.849 1.00 0.00 C ATOM 267 O GLY A 20 1.719 -1.235 -6.615 1.00 0.00 O ATOM 0 H GLY A 20 4.048 -4.491 -5.055 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.375 -2.361 -5.865 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.570 -2.831 -7.350 1.00 0.00 H new ATOM 271 N TYR A 21 1.774 -2.227 -4.641 1.00 0.00 N ATOM 272 CA TYR A 21 0.574 -1.486 -4.154 1.00 0.00 C ATOM 273 C TYR A 21 0.913 -0.769 -2.868 1.00 0.00 C ATOM 274 O TYR A 21 0.807 0.441 -2.768 1.00 0.00 O ATOM 275 CB TYR A 21 -0.573 -2.467 -3.905 1.00 0.00 C ATOM 276 CG TYR A 21 -1.637 -1.788 -3.078 1.00 0.00 C ATOM 277 CD1 TYR A 21 -2.452 -0.810 -3.653 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.788 -2.126 -1.729 1.00 0.00 C ATOM 279 CE1 TYR A 21 -3.424 -0.170 -2.881 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.757 -1.486 -0.954 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.578 -0.506 -1.529 1.00 0.00 C ATOM 282 OH TYR A 21 -4.536 0.128 -0.763 1.00 0.00 O ATOM 0 H TYR A 21 2.178 -2.879 -3.968 1.00 0.00 H new ATOM 0 HA TYR A 21 0.269 -0.759 -4.907 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.992 -2.803 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.204 -3.353 -3.388 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.331 -0.549 -4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.155 -2.882 -1.287 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.057 0.584 -3.326 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.874 -1.746 0.088 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.510 -0.224 0.151 1.00 0.00 H new ATOM 292 N ALA A 22 1.321 -1.514 -1.893 1.00 0.00 N ATOM 293 CA ALA A 22 1.693 -0.918 -0.588 1.00 0.00 C ATOM 294 C ALA A 22 2.841 0.084 -0.790 1.00 0.00 C ATOM 295 O ALA A 22 3.095 0.922 0.056 1.00 0.00 O ATOM 296 CB ALA A 22 2.119 -2.036 0.344 1.00 0.00 C ATOM 0 H ALA A 22 1.415 -2.528 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 22 0.846 -0.386 -0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.397 -1.617 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.293 -2.735 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.974 -2.560 -0.084 1.00 0.00 H new ATOM 302 N ALA A 23 3.508 0.024 -1.927 1.00 0.00 N ATOM 303 CA ALA A 23 4.609 0.992 -2.213 1.00 0.00 C ATOM 304 C ALA A 23 3.979 2.340 -2.559 1.00 0.00 C ATOM 305 O ALA A 23 4.508 3.387 -2.239 1.00 0.00 O ATOM 306 CB ALA A 23 5.446 0.493 -3.396 1.00 0.00 C ATOM 0 H ALA A 23 3.332 -0.657 -2.665 1.00 0.00 H new ATOM 0 HA ALA A 23 5.259 1.090 -1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.247 1.203 -3.600 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.875 -0.479 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.811 0.400 -4.277 1.00 0.00 H new ATOM 312 N GLN A 24 2.834 2.306 -3.199 1.00 0.00 N ATOM 313 CA GLN A 24 2.110 3.560 -3.570 1.00 0.00 C ATOM 314 C GLN A 24 1.709 4.303 -2.285 1.00 0.00 C ATOM 315 O GLN A 24 1.861 5.506 -2.184 1.00 0.00 O ATOM 316 CB GLN A 24 0.868 3.187 -4.419 1.00 0.00 C ATOM 317 CG GLN A 24 -0.450 3.597 -3.733 1.00 0.00 C ATOM 318 CD GLN A 24 -0.645 5.116 -3.817 1.00 0.00 C ATOM 319 OE1 GLN A 24 -0.481 5.709 -4.866 1.00 0.00 O ATOM 320 NE2 GLN A 24 -0.999 5.775 -2.745 1.00 0.00 N ATOM 0 H GLN A 24 2.364 1.446 -3.484 1.00 0.00 H new ATOM 0 HA GLN A 24 2.747 4.218 -4.161 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.936 3.673 -5.392 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.863 2.112 -4.599 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.289 3.089 -4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.438 3.282 -2.689 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.137 5.280 -1.864 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.137 6.785 -2.789 1.00 0.00 H new ATOM 329 N ALA A 25 1.199 3.586 -1.309 1.00 0.00 N ATOM 330 CA ALA A 25 0.776 4.222 -0.023 1.00 0.00 C ATOM 331 C ALA A 25 2.004 4.618 0.805 1.00 0.00 C ATOM 332 O ALA A 25 1.977 5.595 1.532 1.00 0.00 O ATOM 333 CB ALA A 25 -0.068 3.227 0.773 1.00 0.00 C ATOM 0 H ALA A 25 1.057 2.577 -1.352 1.00 0.00 H new ATOM 0 HA ALA A 25 0.194 5.117 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.380 3.684 1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.949 2.952 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.522 2.335 0.982 1.00 0.00 H new ATOM 339 N ARG A 26 3.078 3.875 0.692 1.00 0.00 N ATOM 340 CA ARG A 26 4.316 4.205 1.462 1.00 0.00 C ATOM 341 C ARG A 26 5.016 5.383 0.780 1.00 0.00 C ATOM 342 O ARG A 26 5.621 6.217 1.427 1.00 0.00 O ATOM 343 CB ARG A 26 5.245 2.986 1.479 1.00 0.00 C ATOM 344 CG ARG A 26 6.485 3.288 2.325 1.00 0.00 C ATOM 345 CD ARG A 26 7.427 2.081 2.302 1.00 0.00 C ATOM 346 NE ARG A 26 8.308 2.155 1.099 1.00 0.00 N ATOM 347 CZ ARG A 26 7.863 1.763 -0.066 1.00 0.00 C ATOM 348 NH1 ARG A 26 7.782 0.486 -0.338 1.00 0.00 N ATOM 349 NH2 ARG A 26 7.500 2.648 -0.958 1.00 0.00 N ATOM 0 H ARG A 26 3.150 3.050 0.096 1.00 0.00 H new ATOM 0 HA ARG A 26 4.062 4.471 2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.719 2.122 1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.541 2.730 0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.997 4.169 1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.192 3.514 3.350 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.033 2.063 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.850 1.157 2.286 1.00 0.00 H new ATOM 0 HE ARG A 26 9.259 2.512 1.186 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.066 -0.203 0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.435 0.179 -1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.564 3.643 -0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.153 2.343 -1.867 1.00 0.00 H new ATOM 363 N ALA A 27 4.923 5.450 -0.525 1.00 0.00 N ATOM 364 CA ALA A 27 5.558 6.560 -1.287 1.00 0.00 C ATOM 365 C ALA A 27 4.710 7.829 -1.151 1.00 0.00 C ATOM 366 O ALA A 27 5.233 8.923 -1.059 1.00 0.00 O ATOM 367 CB ALA A 27 5.649 6.155 -2.756 1.00 0.00 C ATOM 0 H ALA A 27 4.425 4.770 -1.100 1.00 0.00 H new ATOM 0 HA ALA A 27 6.556 6.758 -0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.113 6.959 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.251 5.251 -2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.648 5.965 -3.144 1.00 0.00 H new ATOM 373 N ARG A 28 3.407 7.689 -1.128 1.00 0.00 N ATOM 374 CA ARG A 28 2.522 8.885 -0.980 1.00 0.00 C ATOM 375 C ARG A 28 2.634 9.419 0.450 1.00 0.00 C ATOM 376 O ARG A 28 2.476 10.602 0.693 1.00 0.00 O ATOM 377 CB ARG A 28 1.068 8.499 -1.280 1.00 0.00 C ATOM 378 CG ARG A 28 0.620 9.156 -2.590 1.00 0.00 C ATOM 379 CD ARG A 28 1.216 8.398 -3.782 1.00 0.00 C ATOM 380 NE ARG A 28 2.611 8.866 -4.030 1.00 0.00 N ATOM 381 CZ ARG A 28 2.825 9.976 -4.687 1.00 0.00 C ATOM 382 NH1 ARG A 28 2.889 11.115 -4.047 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.977 9.946 -5.985 1.00 0.00 N ATOM 0 H ARG A 28 2.918 6.797 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 28 2.833 9.657 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.977 7.415 -1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.421 8.817 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.468 9.155 -2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.940 10.198 -2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.212 7.326 -3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.605 8.559 -4.670 1.00 0.00 H new ATOM 0 HE ARG A 28 3.400 8.318 -3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.772 11.138 -3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.056 11.980 -4.561 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.929 9.058 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.144 10.811 -6.499 1.00 0.00 H new ATOM 397 N GLU A 29 2.927 8.554 1.390 1.00 0.00 N ATOM 398 CA GLU A 29 3.079 8.990 2.808 1.00 0.00 C ATOM 399 C GLU A 29 4.491 9.553 3.000 1.00 0.00 C ATOM 400 O GLU A 29 4.683 10.550 3.669 1.00 0.00 O ATOM 401 CB GLU A 29 2.862 7.795 3.745 1.00 0.00 C ATOM 402 CG GLU A 29 2.999 8.241 5.208 1.00 0.00 C ATOM 403 CD GLU A 29 1.955 9.319 5.528 1.00 0.00 C ATOM 404 OE1 GLU A 29 0.810 8.960 5.755 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.319 10.484 5.543 1.00 0.00 O ATOM 0 H GLU A 29 3.068 7.556 1.231 1.00 0.00 H new ATOM 0 HA GLU A 29 2.340 9.757 3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.874 7.367 3.578 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.589 7.014 3.525 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.866 7.386 5.871 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.002 8.630 5.386 1.00 0.00 H new ATOM 412 N ARG A 30 5.472 8.922 2.400 1.00 0.00 N ATOM 413 CA ARG A 30 6.881 9.411 2.518 1.00 0.00 C ATOM 414 C ARG A 30 7.030 10.737 1.751 1.00 0.00 C ATOM 415 O ARG A 30 7.880 11.550 2.066 1.00 0.00 O ATOM 416 CB ARG A 30 7.840 8.350 1.946 1.00 0.00 C ATOM 417 CG ARG A 30 7.849 8.401 0.414 1.00 0.00 C ATOM 418 CD ARG A 30 9.069 9.192 -0.070 1.00 0.00 C ATOM 419 NE ARG A 30 9.660 8.518 -1.261 1.00 0.00 N ATOM 420 CZ ARG A 30 9.171 8.745 -2.453 1.00 0.00 C ATOM 421 NH1 ARG A 30 9.441 9.867 -3.069 1.00 0.00 N ATOM 422 NH2 ARG A 30 8.415 7.847 -3.028 1.00 0.00 N ATOM 0 H ARG A 30 5.355 8.084 1.830 1.00 0.00 H new ATOM 0 HA ARG A 30 7.127 9.581 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.847 8.519 2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.535 7.358 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.874 7.390 0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.933 8.868 0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.777 10.211 -0.323 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.810 9.261 0.727 1.00 0.00 H new ATOM 0 HE ARG A 30 10.447 7.879 -1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.033 10.566 -2.620 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.059 10.043 -3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.207 6.972 -2.547 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.033 8.022 -3.957 1.00 0.00 H new ATOM 436 N GLU A 31 6.206 10.955 0.747 1.00 0.00 N ATOM 437 CA GLU A 31 6.282 12.218 -0.049 1.00 0.00 C ATOM 438 C GLU A 31 5.505 13.328 0.669 1.00 0.00 C ATOM 439 O GLU A 31 5.982 14.441 0.796 1.00 0.00 O ATOM 440 CB GLU A 31 5.676 11.980 -1.437 1.00 0.00 C ATOM 441 CG GLU A 31 6.768 11.491 -2.394 1.00 0.00 C ATOM 442 CD GLU A 31 6.128 10.923 -3.665 1.00 0.00 C ATOM 443 OE1 GLU A 31 5.861 11.699 -4.569 1.00 0.00 O ATOM 444 OE2 GLU A 31 5.921 9.721 -3.716 1.00 0.00 O ATOM 0 H GLU A 31 5.480 10.304 0.447 1.00 0.00 H new ATOM 0 HA GLU A 31 7.324 12.520 -0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.875 11.243 -1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.232 12.901 -1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.436 12.314 -2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.374 10.726 -1.908 1.00 0.00 H new