USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -138:sc= 0 (180deg=-0.0395) USER MOD Single : A 10 GLN : amide:sc= -0.186 K(o=-0.19,f=-2.1!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.162) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.481 X(o=-0.48,f=-0.86) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.059 3.695 -7.065 1.00 0.00 N ATOM 2 CA ALA A 1 3.079 3.119 -7.933 1.00 0.00 C ATOM 3 C ALA A 1 4.373 2.865 -7.166 1.00 0.00 C ATOM 4 O ALA A 1 4.951 1.781 -7.247 1.00 0.00 O ATOM 5 CB ALA A 1 3.338 4.032 -9.122 1.00 0.00 C ATOM 0 H1 ALA A 1 1.189 3.858 -7.612 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.859 3.040 -6.283 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.400 4.599 -6.681 1.00 0.00 H new ATOM 0 HA ALA A 1 2.710 2.161 -8.299 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.102 3.589 -9.761 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.417 4.158 -9.691 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.681 5.004 -8.767 1.00 0.00 H new ATOM 11 N ASP A 2 4.822 3.871 -6.424 1.00 0.00 N ATOM 12 CA ASP A 2 6.047 3.757 -5.642 1.00 0.00 C ATOM 13 C ASP A 2 5.751 3.237 -4.239 1.00 0.00 C ATOM 14 O ASP A 2 5.189 3.951 -3.408 1.00 0.00 O ATOM 15 CB ASP A 2 6.753 5.111 -5.559 1.00 0.00 C ATOM 16 CG ASP A 2 7.921 5.097 -4.594 1.00 0.00 C ATOM 17 OD1 ASP A 2 8.135 6.118 -3.906 1.00 0.00 O ATOM 18 OD2 ASP A 2 8.622 4.066 -4.525 1.00 0.00 O ATOM 0 H ASP A 2 4.356 4.775 -6.348 1.00 0.00 H new ATOM 0 HA ASP A 2 6.702 3.044 -6.143 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.108 5.394 -6.550 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.037 5.872 -5.248 1.00 0.00 H new ATOM 23 N ASP A 3 6.131 1.990 -3.983 1.00 0.00 N ATOM 24 CA ASP A 3 5.905 1.375 -2.680 1.00 0.00 C ATOM 25 C ASP A 3 6.885 1.919 -1.645 1.00 0.00 C ATOM 26 O ASP A 3 8.049 1.519 -1.607 1.00 0.00 O ATOM 27 CB ASP A 3 6.042 -0.146 -2.780 1.00 0.00 C ATOM 28 CG ASP A 3 5.377 -0.864 -1.623 1.00 0.00 C ATOM 29 OD1 ASP A 3 4.689 -0.194 -0.825 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.546 -2.097 -1.515 1.00 0.00 O ATOM 0 H ASP A 3 6.597 1.386 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 3 4.893 1.621 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.601 -0.487 -3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.099 -0.412 -2.810 1.00 0.00 H new ATOM 35 N ARG A 4 6.407 2.833 -0.808 1.00 0.00 N ATOM 36 CA ARG A 4 7.241 3.434 0.225 1.00 0.00 C ATOM 37 C ARG A 4 7.852 2.362 1.122 1.00 0.00 C ATOM 38 O ARG A 4 8.991 2.489 1.573 1.00 0.00 O ATOM 39 CB ARG A 4 6.420 4.412 1.069 1.00 0.00 C ATOM 40 CG ARG A 4 6.309 5.799 0.457 1.00 0.00 C ATOM 41 CD ARG A 4 5.443 6.715 1.307 1.00 0.00 C ATOM 42 NE ARG A 4 6.151 7.195 2.491 1.00 0.00 N ATOM 43 CZ ARG A 4 5.726 8.204 3.243 1.00 0.00 C ATOM 44 NH1 ARG A 4 4.601 8.836 2.936 1.00 0.00 N ATOM 45 NH2 ARG A 4 6.425 8.582 4.305 1.00 0.00 N ATOM 0 H ARG A 4 5.446 3.174 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 4 8.049 3.977 -0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.419 4.005 1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.873 4.495 2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.304 6.232 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.886 5.723 -0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.120 7.566 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.544 6.181 1.614 1.00 0.00 H new ATOM 0 HE ARG A 4 7.020 6.730 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.060 8.547 2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.277 9.611 3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.290 8.098 4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.098 9.357 4.882 1.00 0.00 H new ATOM 59 N CYS A 5 7.088 1.305 1.377 1.00 0.00 N ATOM 60 CA CYS A 5 7.553 0.210 2.220 1.00 0.00 C ATOM 61 C CYS A 5 8.874 -0.353 1.702 1.00 0.00 C ATOM 62 O CYS A 5 9.917 -0.199 2.337 1.00 0.00 O ATOM 63 CB CYS A 5 6.501 -0.900 2.277 1.00 0.00 C ATOM 64 SG CYS A 5 7.019 -2.367 3.224 1.00 0.00 S ATOM 0 H CYS A 5 6.143 1.184 1.012 1.00 0.00 H new ATOM 0 HA CYS A 5 7.714 0.602 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.589 -0.499 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.255 -1.205 1.260 1.00 0.00 H new ATOM 69 N TYR A 6 8.820 -1.004 0.545 1.00 0.00 N ATOM 70 CA TYR A 6 10.010 -1.591 -0.058 1.00 0.00 C ATOM 71 C TYR A 6 11.109 -0.545 -0.225 1.00 0.00 C ATOM 72 O TYR A 6 12.294 -0.844 -0.075 1.00 0.00 O ATOM 73 CB TYR A 6 9.669 -2.209 -1.414 1.00 0.00 C ATOM 74 CG TYR A 6 10.884 -2.614 -2.218 1.00 0.00 C ATOM 75 CD1 TYR A 6 11.875 -3.413 -1.661 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.041 -2.198 -3.534 1.00 0.00 C ATOM 77 CE1 TYR A 6 12.987 -3.785 -2.392 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.149 -2.566 -4.273 1.00 0.00 C ATOM 79 CZ TYR A 6 13.119 -3.359 -3.697 1.00 0.00 C ATOM 80 OH TYR A 6 14.225 -3.727 -4.429 1.00 0.00 O ATOM 0 H TYR A 6 7.964 -1.138 0.006 1.00 0.00 H new ATOM 0 HA TYR A 6 10.375 -2.373 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.039 -3.085 -1.257 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.083 -1.495 -1.992 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.774 -3.749 -0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.284 -1.576 -3.988 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.749 -4.406 -1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.255 -2.235 -5.295 1.00 0.00 H new ATOM 0 HH TYR A 6 14.163 -3.345 -5.329 1.00 0.00 H new ATOM 90 N ARG A 7 10.705 0.682 -0.535 1.00 0.00 N ATOM 91 CA ARG A 7 11.654 1.774 -0.723 1.00 0.00 C ATOM 92 C ARG A 7 12.549 1.933 0.502 1.00 0.00 C ATOM 93 O ARG A 7 13.732 2.251 0.382 1.00 0.00 O ATOM 94 CB ARG A 7 10.911 3.082 -0.999 1.00 0.00 C ATOM 95 CG ARG A 7 10.546 3.278 -2.462 1.00 0.00 C ATOM 96 CD ARG A 7 11.745 3.737 -3.278 1.00 0.00 C ATOM 97 NE ARG A 7 11.343 4.463 -4.479 1.00 0.00 N ATOM 98 CZ ARG A 7 10.991 5.744 -4.481 1.00 0.00 C ATOM 99 NH1 ARG A 7 10.992 6.436 -3.350 1.00 0.00 N ATOM 100 NH2 ARG A 7 10.638 6.335 -5.615 1.00 0.00 N ATOM 0 H ARG A 7 9.728 0.946 -0.661 1.00 0.00 H new ATOM 0 HA ARG A 7 12.282 1.533 -1.581 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.001 3.106 -0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.530 3.918 -0.673 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.162 2.343 -2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.746 4.014 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.379 4.376 -2.663 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.344 2.871 -3.561 1.00 0.00 H new ATOM 0 HE ARG A 7 11.332 3.959 -5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.263 5.985 -2.476 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.721 7.419 -3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.637 5.806 -6.487 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.368 7.319 -5.615 1.00 0.00 H new ATOM 114 N MET A 8 11.975 1.711 1.681 1.00 0.00 N ATOM 115 CA MET A 8 12.722 1.830 2.928 1.00 0.00 C ATOM 116 C MET A 8 13.822 0.777 3.005 1.00 0.00 C ATOM 117 O MET A 8 14.879 1.010 3.594 1.00 0.00 O ATOM 118 CB MET A 8 11.780 1.690 4.126 1.00 0.00 C ATOM 119 CG MET A 8 12.447 1.984 5.460 1.00 0.00 C ATOM 120 SD MET A 8 11.261 2.135 6.810 1.00 0.00 S ATOM 121 CE MET A 8 10.637 3.790 6.529 1.00 0.00 C ATOM 0 H MET A 8 10.996 1.448 1.798 1.00 0.00 H new ATOM 0 HA MET A 8 13.186 2.816 2.953 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.935 2.366 3.995 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.378 0.677 4.145 1.00 0.00 H new ATOM 0 HG2 MET A 8 13.155 1.188 5.691 1.00 0.00 H new ATOM 0 HG3 MET A 8 13.020 2.908 5.380 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.544 4.310 7.482 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.327 4.334 5.884 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.660 3.734 6.049 1.00 0.00 H new ATOM 131 N CYS A 9 13.569 -0.383 2.408 1.00 0.00 N ATOM 132 CA CYS A 9 14.537 -1.472 2.410 1.00 0.00 C ATOM 133 C CYS A 9 15.798 -1.081 1.645 1.00 0.00 C ATOM 134 O CYS A 9 16.887 -1.579 1.928 1.00 0.00 O ATOM 135 CB CYS A 9 13.923 -2.730 1.792 1.00 0.00 C ATOM 136 SG CYS A 9 12.287 -3.165 2.464 1.00 0.00 S ATOM 0 H CYS A 9 12.700 -0.593 1.916 1.00 0.00 H new ATOM 0 HA CYS A 9 14.810 -1.679 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.835 -2.587 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.603 -3.568 1.948 1.00 0.00 H new ATOM 141 N GLN A 10 15.641 -0.185 0.675 1.00 0.00 N ATOM 142 CA GLN A 10 16.767 0.273 -0.130 1.00 0.00 C ATOM 143 C GLN A 10 17.890 0.803 0.755 1.00 0.00 C ATOM 144 O GLN A 10 19.059 0.787 0.368 1.00 0.00 O ATOM 145 CB GLN A 10 16.314 1.361 -1.106 1.00 0.00 C ATOM 146 CG GLN A 10 17.180 1.460 -2.351 1.00 0.00 C ATOM 147 CD GLN A 10 18.380 2.366 -2.157 1.00 0.00 C ATOM 148 OE1 GLN A 10 18.381 3.236 -1.285 1.00 0.00 O ATOM 149 NE2 GLN A 10 19.410 2.167 -2.971 1.00 0.00 N ATOM 0 H GLN A 10 14.746 0.237 0.428 1.00 0.00 H new ATOM 0 HA GLN A 10 17.146 -0.578 -0.696 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.284 1.164 -1.404 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.319 2.323 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.523 0.464 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.578 1.834 -3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 10 19.366 1.434 -3.679 1.00 0.00 H new ATOM 0 HE22 GLN A 10 20.245 2.747 -2.888 1.00 0.00 H new ATOM 158 N ARG A 11 17.528 1.272 1.944 1.00 0.00 N ATOM 159 CA ARG A 11 18.505 1.809 2.884 1.00 0.00 C ATOM 160 C ARG A 11 19.485 0.726 3.326 1.00 0.00 C ATOM 161 O ARG A 11 20.612 1.020 3.724 1.00 0.00 O ATOM 162 CB ARG A 11 17.798 2.401 4.105 1.00 0.00 C ATOM 163 CG ARG A 11 17.319 1.356 5.099 1.00 0.00 C ATOM 164 CD ARG A 11 16.247 1.914 6.021 1.00 0.00 C ATOM 165 NE ARG A 11 16.632 1.819 7.427 1.00 0.00 N ATOM 166 CZ ARG A 11 17.469 2.663 8.019 1.00 0.00 C ATOM 167 NH1 ARG A 11 18.006 3.661 7.331 1.00 0.00 N ATOM 168 NH2 ARG A 11 17.770 2.511 9.303 1.00 0.00 N ATOM 0 H ARG A 11 16.565 1.291 2.280 1.00 0.00 H new ATOM 0 HA ARG A 11 19.064 2.597 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.478 3.086 4.611 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.944 2.989 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.925 0.494 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.163 1.003 5.692 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.057 2.957 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.315 1.372 5.863 1.00 0.00 H new ATOM 0 HE ARG A 11 16.236 1.062 7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.776 3.782 6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.649 4.308 7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.358 1.745 9.836 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.413 3.160 9.756 1.00 0.00 H new ATOM 182 N TYR A 12 19.047 -0.526 3.255 1.00 0.00 N ATOM 183 CA TYR A 12 19.884 -1.652 3.650 1.00 0.00 C ATOM 184 C TYR A 12 20.806 -2.073 2.510 1.00 0.00 C ATOM 185 O TYR A 12 20.347 -2.484 1.444 1.00 0.00 O ATOM 186 CB TYR A 12 19.015 -2.835 4.081 1.00 0.00 C ATOM 187 CG TYR A 12 18.298 -2.613 5.393 1.00 0.00 C ATOM 188 CD1 TYR A 12 18.980 -2.689 6.601 1.00 0.00 C ATOM 189 CD2 TYR A 12 16.938 -2.328 5.425 1.00 0.00 C ATOM 190 CE1 TYR A 12 18.328 -2.488 7.803 1.00 0.00 C ATOM 191 CE2 TYR A 12 16.279 -2.123 6.622 1.00 0.00 C ATOM 192 CZ TYR A 12 16.978 -2.205 7.808 1.00 0.00 C ATOM 193 OH TYR A 12 16.325 -2.004 9.002 1.00 0.00 O ATOM 0 H TYR A 12 18.117 -0.786 2.927 1.00 0.00 H new ATOM 0 HA TYR A 12 20.499 -1.336 4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.278 -3.036 3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.641 -3.723 4.164 1.00 0.00 H new ATOM 0 HD1 TYR A 12 20.037 -2.909 6.601 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.387 -2.266 4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 12 18.873 -2.552 8.733 1.00 0.00 H new ATOM 0 HE2 TYR A 12 15.222 -1.900 6.629 1.00 0.00 H new ATOM 0 HH TYR A 12 15.379 -1.814 8.830 1.00 0.00 H new ATOM 203 N HIS A 13 22.111 -1.967 2.742 1.00 0.00 N ATOM 204 CA HIS A 13 23.099 -2.338 1.736 1.00 0.00 C ATOM 205 C HIS A 13 23.217 -3.855 1.623 1.00 0.00 C ATOM 206 O HIS A 13 23.510 -4.386 0.551 1.00 0.00 O ATOM 207 CB HIS A 13 24.460 -1.733 2.080 1.00 0.00 C ATOM 208 CG HIS A 13 24.500 -0.240 1.960 1.00 0.00 C ATOM 209 ND1 HIS A 13 25.374 0.549 2.677 1.00 0.00 N ATOM 210 CD2 HIS A 13 23.768 0.606 1.199 1.00 0.00 C ATOM 211 CE1 HIS A 13 25.177 1.817 2.364 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.207 1.879 1.468 1.00 0.00 N ATOM 0 H HIS A 13 22.508 -1.627 3.618 1.00 0.00 H new ATOM 0 HA HIS A 13 22.768 -1.945 0.775 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.726 -2.015 3.099 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.216 -2.162 1.423 1.00 0.00 H new ATOM 0 HD2 HIS A 13 22.984 0.331 0.509 1.00 0.00 H new ATOM 0 HE1 HIS A 13 25.716 2.660 2.771 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.844 2.733 1.045 1.00 0.00 H new ATOM 220 N ASP A 14 22.988 -4.545 2.734 1.00 0.00 N ATOM 221 CA ASP A 14 23.069 -6.001 2.760 1.00 0.00 C ATOM 222 C ASP A 14 21.862 -6.625 2.067 1.00 0.00 C ATOM 223 O ASP A 14 20.753 -6.616 2.602 1.00 0.00 O ATOM 224 CB ASP A 14 23.160 -6.503 4.202 1.00 0.00 C ATOM 225 CG ASP A 14 24.461 -7.230 4.481 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.976 -7.899 3.561 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.963 -7.130 5.620 1.00 0.00 O ATOM 0 H ASP A 14 22.745 -4.120 3.629 1.00 0.00 H new ATOM 0 HA ASP A 14 23.969 -6.299 2.222 1.00 0.00 H new ATOM 0 HB2 ASP A 14 23.066 -5.658 4.884 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.323 -7.171 4.404 1.00 0.00 H new ATOM 232 N ARG A 15 22.085 -7.164 0.873 1.00 0.00 N ATOM 233 CA ARG A 15 21.015 -7.790 0.105 1.00 0.00 C ATOM 234 C ARG A 15 20.272 -8.822 0.949 1.00 0.00 C ATOM 235 O ARG A 15 19.065 -9.009 0.798 1.00 0.00 O ATOM 236 CB ARG A 15 21.581 -8.455 -1.151 1.00 0.00 C ATOM 237 CG ARG A 15 22.552 -9.586 -0.856 1.00 0.00 C ATOM 238 CD ARG A 15 23.266 -10.050 -2.116 1.00 0.00 C ATOM 239 NE ARG A 15 23.613 -11.468 -2.058 1.00 0.00 N ATOM 240 CZ ARG A 15 24.344 -12.084 -2.980 1.00 0.00 C ATOM 241 NH1 ARG A 15 24.803 -11.410 -4.026 1.00 0.00 N ATOM 242 NH2 ARG A 15 24.618 -13.376 -2.858 1.00 0.00 N ATOM 0 H ARG A 15 22.997 -7.180 0.416 1.00 0.00 H new ATOM 0 HA ARG A 15 20.311 -7.012 -0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 15 20.757 -8.842 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.087 -7.701 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 15 23.286 -9.255 -0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 15 22.013 -10.423 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 15 22.629 -9.868 -2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 15 24.172 -9.461 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 15 23.275 -12.015 -1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 15 24.595 -10.416 -4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.364 -11.885 -4.733 1.00 0.00 H new ATOM 0 HH21 ARG A 15 24.267 -13.898 -2.055 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.180 -13.847 -3.567 1.00 0.00 H new ATOM 256 N ARG A 16 21.002 -9.489 1.837 1.00 0.00 N ATOM 257 CA ARG A 16 20.413 -10.502 2.704 1.00 0.00 C ATOM 258 C ARG A 16 19.394 -9.880 3.653 1.00 0.00 C ATOM 259 O ARG A 16 18.299 -10.412 3.839 1.00 0.00 O ATOM 260 CB ARG A 16 21.504 -11.215 3.505 1.00 0.00 C ATOM 261 CG ARG A 16 21.071 -12.563 4.058 1.00 0.00 C ATOM 262 CD ARG A 16 22.149 -13.177 4.937 1.00 0.00 C ATOM 263 NE ARG A 16 22.514 -12.302 6.048 1.00 0.00 N ATOM 264 CZ ARG A 16 23.404 -12.627 6.979 1.00 0.00 C ATOM 265 NH1 ARG A 16 24.018 -13.801 6.932 1.00 0.00 N ATOM 266 NH2 ARG A 16 23.682 -11.777 7.958 1.00 0.00 N ATOM 0 H ARG A 16 22.002 -9.346 1.975 1.00 0.00 H new ATOM 0 HA ARG A 16 19.900 -11.229 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.377 -11.357 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.813 -10.575 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.154 -12.443 4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.843 -13.239 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.797 -14.132 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 16 23.033 -13.385 4.334 1.00 0.00 H new ATOM 0 HE ARG A 16 22.060 -11.391 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.807 -14.457 6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.701 -14.048 7.648 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.212 -10.872 7.997 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.366 -12.028 8.672 1.00 0.00 H new ATOM 280 N GLU A 17 19.762 -8.752 4.252 1.00 0.00 N ATOM 281 CA GLU A 17 18.879 -8.059 5.184 1.00 0.00 C ATOM 282 C GLU A 17 17.764 -7.333 4.438 1.00 0.00 C ATOM 283 O GLU A 17 16.632 -7.253 4.915 1.00 0.00 O ATOM 284 CB GLU A 17 19.675 -7.063 6.029 1.00 0.00 C ATOM 285 CG GLU A 17 20.537 -7.720 7.094 1.00 0.00 C ATOM 286 CD GLU A 17 20.492 -6.984 8.419 1.00 0.00 C ATOM 287 OE1 GLU A 17 19.422 -6.988 9.063 1.00 0.00 O ATOM 288 OE2 GLU A 17 21.526 -6.403 8.811 1.00 0.00 O ATOM 0 H GLU A 17 20.664 -8.299 4.109 1.00 0.00 H new ATOM 0 HA GLU A 17 18.429 -8.803 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.312 -6.470 5.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.982 -6.372 6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.204 -8.747 7.242 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.568 -7.766 6.744 1.00 0.00 H new ATOM 295 N LYS A 18 18.092 -6.803 3.264 1.00 0.00 N ATOM 296 CA LYS A 18 17.120 -6.083 2.450 1.00 0.00 C ATOM 297 C LYS A 18 16.015 -7.018 1.969 1.00 0.00 C ATOM 298 O LYS A 18 14.832 -6.679 2.024 1.00 0.00 O ATOM 299 CB LYS A 18 17.811 -5.432 1.250 1.00 0.00 C ATOM 300 CG LYS A 18 16.847 -4.777 0.275 1.00 0.00 C ATOM 301 CD LYS A 18 17.494 -3.606 -0.445 1.00 0.00 C ATOM 302 CE LYS A 18 18.164 -4.047 -1.737 1.00 0.00 C ATOM 303 NZ LYS A 18 19.586 -4.433 -1.521 1.00 0.00 N ATOM 0 H LYS A 18 19.025 -6.859 2.855 1.00 0.00 H new ATOM 0 HA LYS A 18 16.671 -5.305 3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.516 -4.683 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 18 18.392 -6.188 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.510 -5.513 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.963 -4.432 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.739 -2.851 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.232 -3.139 0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.619 -4.891 -2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 18 18.114 -3.238 -2.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.847 -5.186 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 20.198 -3.606 -1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 19.708 -4.777 -0.547 1.00 0.00 H new ATOM 317 N LYS A 19 16.407 -8.197 1.498 1.00 0.00 N ATOM 318 CA LYS A 19 15.450 -9.183 1.009 1.00 0.00 C ATOM 319 C LYS A 19 14.399 -9.493 2.069 1.00 0.00 C ATOM 320 O LYS A 19 13.233 -9.725 1.750 1.00 0.00 O ATOM 321 CB LYS A 19 16.174 -10.468 0.602 1.00 0.00 C ATOM 322 CG LYS A 19 15.291 -11.455 -0.142 1.00 0.00 C ATOM 323 CD LYS A 19 15.823 -12.874 -0.030 1.00 0.00 C ATOM 324 CE LYS A 19 14.718 -13.900 -0.229 1.00 0.00 C ATOM 325 NZ LYS A 19 14.557 -14.271 -1.662 1.00 0.00 N ATOM 0 H LYS A 19 17.382 -8.493 1.444 1.00 0.00 H new ATOM 0 HA LYS A 19 14.948 -8.764 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 19 17.027 -10.211 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.570 -10.950 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.278 -11.412 0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.230 -11.170 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.605 -13.031 -0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.281 -13.016 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.942 -14.793 0.354 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.778 -13.499 0.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.795 -14.972 -1.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.318 -13.423 -2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.446 -14.677 -2.017 1.00 0.00 H new ATOM 339 N GLN A 20 14.819 -9.493 3.330 1.00 0.00 N ATOM 340 CA GLN A 20 13.912 -9.774 4.437 1.00 0.00 C ATOM 341 C GLN A 20 12.939 -8.619 4.650 1.00 0.00 C ATOM 342 O GLN A 20 11.771 -8.830 4.980 1.00 0.00 O ATOM 343 CB GLN A 20 14.703 -10.033 5.720 1.00 0.00 C ATOM 344 CG GLN A 20 13.876 -10.665 6.828 1.00 0.00 C ATOM 345 CD GLN A 20 13.135 -9.638 7.661 1.00 0.00 C ATOM 346 OE1 GLN A 20 13.705 -8.627 8.071 1.00 0.00 O ATOM 347 NE2 GLN A 20 11.857 -9.893 7.916 1.00 0.00 N ATOM 0 H GLN A 20 15.781 -9.302 3.611 1.00 0.00 H new ATOM 0 HA GLN A 20 13.339 -10.667 4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.547 -10.684 5.491 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.116 -9.090 6.079 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.158 -11.358 6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.529 -11.250 7.476 1.00 0.00 H new ATOM 0 HE21 GLN A 20 11.425 -10.744 7.556 1.00 0.00 H new ATOM 0 HE22 GLN A 20 11.307 -9.238 8.472 1.00 0.00 H new ATOM 356 N CYS A 21 13.427 -7.398 4.460 1.00 0.00 N ATOM 357 CA CYS A 21 12.602 -6.208 4.632 1.00 0.00 C ATOM 358 C CYS A 21 11.492 -6.161 3.586 1.00 0.00 C ATOM 359 O CYS A 21 10.331 -5.907 3.908 1.00 0.00 O ATOM 360 CB CYS A 21 13.462 -4.947 4.536 1.00 0.00 C ATOM 361 SG CYS A 21 12.507 -3.397 4.489 1.00 0.00 S ATOM 0 H CYS A 21 14.391 -7.206 4.187 1.00 0.00 H new ATOM 0 HA CYS A 21 12.145 -6.253 5.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.141 -4.917 5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.079 -5.008 3.639 1.00 0.00 H new ATOM 366 N LYS A 22 11.856 -6.407 2.333 1.00 0.00 N ATOM 367 CA LYS A 22 10.893 -6.395 1.238 1.00 0.00 C ATOM 368 C LYS A 22 9.883 -7.528 1.390 1.00 0.00 C ATOM 369 O LYS A 22 8.691 -7.345 1.147 1.00 0.00 O ATOM 370 CB LYS A 22 11.614 -6.517 -0.106 1.00 0.00 C ATOM 371 CG LYS A 22 12.493 -7.751 -0.214 1.00 0.00 C ATOM 372 CD LYS A 22 13.236 -7.791 -1.539 1.00 0.00 C ATOM 373 CE LYS A 22 12.276 -7.879 -2.715 1.00 0.00 C ATOM 374 NZ LYS A 22 12.995 -8.049 -4.008 1.00 0.00 N ATOM 0 H LYS A 22 12.813 -6.618 2.050 1.00 0.00 H new ATOM 0 HA LYS A 22 10.357 -5.446 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.874 -6.537 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.227 -5.629 -0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.210 -7.761 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.879 -8.646 -0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.853 -6.898 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.910 -8.648 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.595 -8.717 -2.566 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.667 -6.976 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.305 -8.105 -4.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.626 -7.237 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.557 -8.924 -3.981 1.00 0.00 H new ATOM 388 N GLU A 23 10.369 -8.698 1.794 1.00 0.00 N ATOM 389 CA GLU A 23 9.507 -9.860 1.977 1.00 0.00 C ATOM 390 C GLU A 23 8.511 -9.625 3.109 1.00 0.00 C ATOM 391 O GLU A 23 7.332 -9.958 2.993 1.00 0.00 O ATOM 392 CB GLU A 23 10.347 -11.104 2.273 1.00 0.00 C ATOM 393 CG GLU A 23 9.620 -12.409 1.999 1.00 0.00 C ATOM 394 CD GLU A 23 10.563 -13.591 1.884 1.00 0.00 C ATOM 395 OE1 GLU A 23 10.379 -14.409 0.958 1.00 0.00 O ATOM 396 OE2 GLU A 23 11.486 -13.697 2.718 1.00 0.00 O ATOM 0 H GLU A 23 11.354 -8.866 2.000 1.00 0.00 H new ATOM 0 HA GLU A 23 8.951 -10.017 1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.255 -11.071 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.656 -11.083 3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.905 -12.597 2.800 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.048 -12.315 1.076 1.00 0.00 H new ATOM 403 N GLY A 24 8.995 -9.049 4.206 1.00 0.00 N ATOM 404 CA GLY A 24 8.135 -8.780 5.343 1.00 0.00 C ATOM 405 C GLY A 24 6.883 -8.019 4.956 1.00 0.00 C ATOM 406 O GLY A 24 5.822 -8.211 5.551 1.00 0.00 O ATOM 0 H GLY A 24 9.967 -8.764 4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.853 -9.723 5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.689 -8.207 6.086 1.00 0.00 H new ATOM 410 N CYS A 25 7.004 -7.152 3.957 1.00 0.00 N ATOM 411 CA CYS A 25 5.874 -6.357 3.492 1.00 0.00 C ATOM 412 C CYS A 25 4.827 -7.241 2.820 1.00 0.00 C ATOM 413 O CYS A 25 3.626 -7.008 2.952 1.00 0.00 O ATOM 414 CB CYS A 25 6.349 -5.279 2.516 1.00 0.00 C ATOM 415 SG CYS A 25 5.472 -3.690 2.678 1.00 0.00 S ATOM 0 H CYS A 25 7.874 -6.982 3.453 1.00 0.00 H new ATOM 0 HA CYS A 25 5.418 -5.878 4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.415 -5.110 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.227 -5.647 1.497 1.00 0.00 H new ATOM 420 N ARG A 26 5.293 -8.256 2.100 1.00 0.00 N ATOM 421 CA ARG A 26 4.398 -9.175 1.407 1.00 0.00 C ATOM 422 C ARG A 26 3.565 -9.977 2.402 1.00 0.00 C ATOM 423 O ARG A 26 4.105 -10.711 3.230 1.00 0.00 O ATOM 424 CB ARG A 26 5.198 -10.124 0.513 1.00 0.00 C ATOM 425 CG ARG A 26 6.248 -9.423 -0.334 1.00 0.00 C ATOM 426 CD ARG A 26 5.630 -8.333 -1.196 1.00 0.00 C ATOM 427 NE ARG A 26 4.443 -8.802 -1.905 1.00 0.00 N ATOM 428 CZ ARG A 26 4.489 -9.605 -2.963 1.00 0.00 C ATOM 429 NH1 ARG A 26 5.656 -10.026 -3.430 1.00 0.00 N ATOM 430 NH2 ARG A 26 3.365 -9.989 -3.554 1.00 0.00 N ATOM 0 H ARG A 26 6.285 -8.463 1.981 1.00 0.00 H new ATOM 0 HA ARG A 26 3.723 -8.586 0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.687 -10.872 1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.510 -10.657 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.009 -8.988 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.750 -10.152 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.365 -7.482 -0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.367 -7.980 -1.917 1.00 0.00 H new ATOM 0 HE ARG A 26 3.529 -8.497 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.522 -9.734 -2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.688 -10.642 -4.242 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.465 -9.668 -3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.401 -10.605 -4.366 1.00 0.00 H new ATOM 444 N TYR A 27 2.247 -9.833 2.315 1.00 0.00 N ATOM 445 CA TYR A 27 1.340 -10.541 3.209 1.00 0.00 C ATOM 446 C TYR A 27 0.934 -11.888 2.619 1.00 0.00 C ATOM 447 O TYR A 27 -0.132 -12.020 2.019 1.00 0.00 O ATOM 448 CB TYR A 27 0.095 -9.695 3.482 1.00 0.00 C ATOM 449 CG TYR A 27 0.303 -8.634 4.538 1.00 0.00 C ATOM 450 CD1 TYR A 27 0.113 -7.289 4.246 1.00 0.00 C ATOM 451 CD2 TYR A 27 0.690 -8.976 5.828 1.00 0.00 C ATOM 452 CE1 TYR A 27 0.303 -6.315 5.208 1.00 0.00 C ATOM 453 CE2 TYR A 27 0.881 -8.009 6.796 1.00 0.00 C ATOM 454 CZ TYR A 27 0.686 -6.681 6.481 1.00 0.00 C ATOM 455 OH TYR A 27 0.877 -5.715 7.443 1.00 0.00 O ATOM 0 H TYR A 27 1.783 -9.232 1.634 1.00 0.00 H new ATOM 0 HA TYR A 27 1.863 -10.719 4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.219 -9.216 2.555 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.718 -10.351 3.793 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.188 -7.000 3.250 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.844 -10.015 6.078 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.152 -5.274 4.964 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.181 -8.292 7.794 1.00 0.00 H new ATOM 0 HH TYR A 27 1.144 -6.140 8.285 1.00 0.00 H new ATOM 465 N GLY A 28 1.794 -12.887 2.794 1.00 0.00 N ATOM 466 CA GLY A 28 1.508 -14.212 2.273 1.00 0.00 C ATOM 467 C GLY A 28 0.432 -14.926 3.066 1.00 0.00 C ATOM 468 O GLY A 28 -0.582 -14.329 3.428 1.00 0.00 O ATOM 0 H GLY A 28 2.683 -12.803 3.287 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.194 -14.130 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.420 -14.809 2.285 1.00 0.00 H new TER 472 GLY A 28