USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0528 USER MOD Single : A 5 GLN : amide:sc= -0.177 X(o=-0.18,f=0) USER MOD Single : A 8 THR OG1 : rot 83:sc= 1.1 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.349 -1.819 5.536 1.00 0.00 N ATOM 2 CA GLU A 1 13.274 -1.532 4.551 1.00 0.00 C ATOM 3 C GLU A 1 13.817 -0.770 3.347 1.00 0.00 C ATOM 4 O GLU A 1 14.423 0.292 3.494 1.00 0.00 O ATOM 5 CB GLU A 1 12.183 -0.714 5.245 1.00 0.00 C ATOM 6 CG GLU A 1 11.081 -1.564 5.855 1.00 0.00 C ATOM 7 CD GLU A 1 9.883 -0.742 6.288 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.078 0.424 6.691 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.750 -1.264 6.224 1.00 0.00 O ATOM 0 H1 GLU A 1 13.950 -2.338 6.344 1.00 0.00 H new ATOM 0 H2 GLU A 1 15.088 -2.395 5.085 1.00 0.00 H new ATOM 0 H3 GLU A 1 14.762 -0.925 5.869 1.00 0.00 H new ATOM 0 HA GLU A 1 12.864 -2.473 4.185 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.638 -0.107 6.028 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.742 -0.026 4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.761 -2.312 5.130 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.477 -2.103 6.715 1.00 0.00 H new ATOM 18 N SER A 2 13.597 -1.319 2.157 1.00 0.00 N ATOM 19 CA SER A 2 14.065 -0.690 0.927 1.00 0.00 C ATOM 20 C SER A 2 13.403 0.672 0.725 1.00 0.00 C ATOM 21 O SER A 2 12.281 0.899 1.178 1.00 0.00 O ATOM 22 CB SER A 2 13.782 -1.594 -0.271 1.00 0.00 C ATOM 23 OG SER A 2 14.985 -1.984 -0.911 1.00 0.00 O ATOM 0 H SER A 2 13.098 -2.198 2.018 1.00 0.00 H new ATOM 0 HA SER A 2 15.141 -0.539 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.238 -2.479 0.058 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.141 -1.072 -0.981 1.00 0.00 H new ATOM 0 HG SER A 2 14.777 -2.563 -1.673 1.00 0.00 H new ATOM 29 N PRO A 3 14.093 1.599 0.039 1.00 0.00 N ATOM 30 CA PRO A 3 13.566 2.943 -0.221 1.00 0.00 C ATOM 31 C PRO A 3 12.304 2.915 -1.077 1.00 0.00 C ATOM 32 O PRO A 3 11.265 3.446 -0.685 1.00 0.00 O ATOM 33 CB PRO A 3 14.706 3.647 -0.967 1.00 0.00 C ATOM 34 CG PRO A 3 15.553 2.547 -1.511 1.00 0.00 C ATOM 35 CD PRO A 3 15.436 1.412 -0.535 1.00 0.00 C ATOM 0 HA PRO A 3 13.275 3.447 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.322 4.281 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 3 15.277 4.290 -0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.212 2.246 -2.502 1.00 0.00 H new ATOM 0 HG3 PRO A 3 16.590 2.868 -1.614 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.532 0.445 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.211 1.457 0.230 1.00 0.00 H new ATOM 43 N GLU A 4 12.402 2.294 -2.248 1.00 0.00 N ATOM 44 CA GLU A 4 11.271 2.198 -3.159 1.00 0.00 C ATOM 45 C GLU A 4 10.145 1.373 -2.543 1.00 0.00 C ATOM 46 O GLU A 4 8.966 1.674 -2.732 1.00 0.00 O ATOM 47 CB GLU A 4 11.714 1.572 -4.481 1.00 0.00 C ATOM 48 CG GLU A 4 13.029 2.127 -5.008 1.00 0.00 C ATOM 49 CD GLU A 4 12.871 2.842 -6.336 1.00 0.00 C ATOM 50 OE1 GLU A 4 12.383 3.991 -6.338 1.00 0.00 O ATOM 51 OE2 GLU A 4 13.236 2.251 -7.375 1.00 0.00 O ATOM 0 H GLU A 4 13.255 1.850 -2.587 1.00 0.00 H new ATOM 0 HA GLU A 4 10.897 3.204 -3.346 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.811 0.494 -4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.936 1.732 -5.228 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.447 2.818 -4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.744 1.312 -5.121 1.00 0.00 H new ATOM 58 N GLN A 5 10.516 0.331 -1.805 1.00 0.00 N ATOM 59 CA GLN A 5 9.538 -0.539 -1.161 1.00 0.00 C ATOM 60 C GLN A 5 8.608 0.262 -0.255 1.00 0.00 C ATOM 61 O GLN A 5 7.443 -0.093 -0.075 1.00 0.00 O ATOM 62 CB GLN A 5 10.248 -1.626 -0.351 1.00 0.00 C ATOM 63 CG GLN A 5 10.429 -2.930 -1.112 1.00 0.00 C ATOM 64 CD GLN A 5 9.328 -3.931 -0.823 1.00 0.00 C ATOM 65 OE1 GLN A 5 9.555 -4.950 -0.172 1.00 0.00 O ATOM 66 NE2 GLN A 5 8.126 -3.644 -1.310 1.00 0.00 N ATOM 0 H GLN A 5 11.487 0.069 -1.638 1.00 0.00 H new ATOM 0 HA GLN A 5 8.938 -1.009 -1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.226 -1.257 -0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.678 -1.821 0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.454 -2.722 -2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.392 -3.369 -0.850 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.984 -2.787 -1.845 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.345 -4.281 -1.149 1.00 0.00 H new ATOM 75 N ARG A 6 9.129 1.346 0.310 1.00 0.00 N ATOM 76 CA ARG A 6 8.345 2.199 1.196 1.00 0.00 C ATOM 77 C ARG A 6 7.108 2.735 0.481 1.00 0.00 C ATOM 78 O ARG A 6 5.981 2.529 0.931 1.00 0.00 O ATOM 79 CB ARG A 6 9.199 3.357 1.709 1.00 0.00 C ATOM 80 CG ARG A 6 9.317 3.401 3.225 1.00 0.00 C ATOM 81 CD ARG A 6 8.402 4.456 3.828 1.00 0.00 C ATOM 82 NE ARG A 6 7.537 3.901 4.866 1.00 0.00 N ATOM 83 CZ ARG A 6 7.934 3.662 6.114 1.00 0.00 C ATOM 84 NH1 ARG A 6 9.181 3.927 6.483 1.00 0.00 N ATOM 85 NH2 ARG A 6 7.082 3.157 6.995 1.00 0.00 N ATOM 0 H ARG A 6 10.091 1.655 0.170 1.00 0.00 H new ATOM 0 HA ARG A 6 8.017 1.598 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.197 3.281 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.771 4.296 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.068 2.424 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.349 3.612 3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.005 5.260 4.250 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.789 4.896 3.042 1.00 0.00 H new ATOM 0 HE ARG A 6 6.571 3.684 4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.841 4.316 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.480 3.742 7.441 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.122 2.952 6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.386 2.974 7.951 1.00 0.00 H new ATOM 99 N ALA A 7 7.328 3.425 -0.634 1.00 0.00 N ATOM 100 CA ALA A 7 6.233 3.992 -1.410 1.00 0.00 C ATOM 101 C ALA A 7 5.345 2.897 -1.992 1.00 0.00 C ATOM 102 O ALA A 7 4.119 3.013 -1.986 1.00 0.00 O ATOM 103 CB ALA A 7 6.778 4.878 -2.521 1.00 0.00 C ATOM 0 H ALA A 7 8.255 3.604 -1.019 1.00 0.00 H new ATOM 0 HA ALA A 7 5.623 4.599 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.949 5.295 -3.093 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.363 5.688 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.412 4.286 -3.181 1.00 0.00 H new ATOM 109 N THR A 8 5.968 1.834 -2.492 1.00 0.00 N ATOM 110 CA THR A 8 5.232 0.722 -3.074 1.00 0.00 C ATOM 111 C THR A 8 4.265 0.118 -2.062 1.00 0.00 C ATOM 112 O THR A 8 3.050 0.148 -2.255 1.00 0.00 O ATOM 113 CB THR A 8 6.200 -0.341 -3.571 1.00 0.00 C ATOM 114 OG1 THR A 8 7.400 0.250 -4.037 1.00 0.00 O ATOM 115 CG2 THR A 8 5.637 -1.187 -4.691 1.00 0.00 C ATOM 0 H THR A 8 6.982 1.721 -2.505 1.00 0.00 H new ATOM 0 HA THR A 8 4.652 1.100 -3.916 1.00 0.00 H new ATOM 0 HB THR A 8 6.387 -0.985 -2.712 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.996 0.422 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.379 -1.925 -4.998 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.739 -1.698 -4.345 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.387 -0.549 -5.539 1.00 0.00 H new ATOM 123 N ARG A 9 4.812 -0.427 -0.979 1.00 0.00 N ATOM 124 CA ARG A 9 3.994 -1.033 0.066 1.00 0.00 C ATOM 125 C ARG A 9 3.016 -0.013 0.640 1.00 0.00 C ATOM 126 O ARG A 9 1.917 -0.364 1.069 1.00 0.00 O ATOM 127 CB ARG A 9 4.883 -1.594 1.179 1.00 0.00 C ATOM 128 CG ARG A 9 5.062 -3.102 1.111 1.00 0.00 C ATOM 129 CD ARG A 9 5.855 -3.623 2.299 1.00 0.00 C ATOM 130 NE ARG A 9 5.292 -4.862 2.832 1.00 0.00 N ATOM 131 CZ ARG A 9 5.946 -5.681 3.652 1.00 0.00 C ATOM 132 NH1 ARG A 9 7.185 -5.397 4.035 1.00 0.00 N ATOM 133 NH2 ARG A 9 5.360 -6.786 4.091 1.00 0.00 N ATOM 0 H ARG A 9 5.816 -0.461 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 9 3.424 -1.851 -0.375 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.862 -1.117 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.452 -1.331 2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.085 -3.585 1.085 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.574 -3.367 0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.888 -3.794 1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.873 -2.866 3.083 1.00 0.00 H new ATOM 0 HE ARG A 9 4.342 -5.114 2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.640 -4.548 3.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.682 -6.028 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.408 -7.008 3.800 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.861 -7.414 4.720 1.00 0.00 H new ATOM 147 N LEU A 10 3.424 1.252 0.640 1.00 0.00 N ATOM 148 CA LEU A 10 2.585 2.327 1.156 1.00 0.00 C ATOM 149 C LEU A 10 1.396 2.572 0.234 1.00 0.00 C ATOM 150 O LEU A 10 0.252 2.646 0.685 1.00 0.00 O ATOM 151 CB LEU A 10 3.405 3.610 1.305 1.00 0.00 C ATOM 152 CG LEU A 10 4.175 3.737 2.620 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.178 4.878 2.544 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.215 3.945 3.781 1.00 0.00 C ATOM 0 H LEU A 10 4.331 1.558 0.288 1.00 0.00 H new ATOM 0 HA LEU A 10 2.208 2.029 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.114 3.668 0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.735 4.464 1.210 1.00 0.00 H new ATOM 0 HG LEU A 10 4.723 2.810 2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.716 4.953 3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.886 4.687 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.652 5.813 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.780 4.033 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.639 4.856 3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.536 3.095 3.849 1.00 0.00 H new ATOM 166 N LYS A 11 1.675 2.698 -1.059 1.00 0.00 N ATOM 167 CA LYS A 11 0.632 2.934 -2.048 1.00 0.00 C ATOM 168 C LYS A 11 -0.282 1.719 -2.177 1.00 0.00 C ATOM 169 O LYS A 11 -1.506 1.845 -2.152 1.00 0.00 O ATOM 170 CB LYS A 11 1.256 3.269 -3.406 1.00 0.00 C ATOM 171 CG LYS A 11 0.801 4.605 -3.971 1.00 0.00 C ATOM 172 CD LYS A 11 1.904 5.650 -3.892 1.00 0.00 C ATOM 173 CE LYS A 11 1.726 6.731 -4.946 1.00 0.00 C ATOM 174 NZ LYS A 11 1.301 8.027 -4.348 1.00 0.00 N ATOM 0 H LYS A 11 2.617 2.640 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 11 0.032 3.780 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.341 3.277 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.007 2.480 -4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.494 4.476 -5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.073 4.955 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.906 6.104 -2.901 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.873 5.168 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.663 6.870 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.984 6.407 -5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.191 8.737 -5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.394 7.901 -3.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.021 8.349 -3.670 1.00 0.00 H new ATOM 188 N ARG A 12 0.323 0.544 -2.318 1.00 0.00 N ATOM 189 CA ARG A 12 -0.434 -0.696 -2.454 1.00 0.00 C ATOM 190 C ARG A 12 -1.335 -0.924 -1.244 1.00 0.00 C ATOM 191 O ARG A 12 -2.492 -1.320 -1.386 1.00 0.00 O ATOM 192 CB ARG A 12 0.520 -1.882 -2.628 1.00 0.00 C ATOM 193 CG ARG A 12 0.611 -2.382 -4.061 1.00 0.00 C ATOM 194 CD ARG A 12 1.502 -1.487 -4.908 1.00 0.00 C ATOM 195 NE ARG A 12 1.490 -1.878 -6.315 1.00 0.00 N ATOM 196 CZ ARG A 12 2.418 -1.509 -7.195 1.00 0.00 C ATOM 197 NH1 ARG A 12 3.433 -0.742 -6.817 1.00 0.00 N ATOM 198 NH2 ARG A 12 2.331 -1.909 -8.456 1.00 0.00 N ATOM 0 H ARG A 12 1.336 0.424 -2.341 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.065 -0.612 -3.339 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.514 -1.591 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.191 -2.700 -1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.003 -3.399 -4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.387 -2.422 -4.498 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.170 -0.453 -4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.523 -1.528 -4.529 1.00 0.00 H new ATOM 0 HE ARG A 12 0.726 -2.469 -6.643 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.505 -0.432 -5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.141 -0.462 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.553 -2.499 -8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.042 -1.627 -9.131 1.00 0.00 H new ATOM 212 N MET A 13 -0.798 -0.674 -0.055 1.00 0.00 N ATOM 213 CA MET A 13 -1.555 -0.854 1.177 1.00 0.00 C ATOM 214 C MET A 13 -2.720 0.128 1.252 1.00 0.00 C ATOM 215 O MET A 13 -3.827 -0.238 1.647 1.00 0.00 O ATOM 216 CB MET A 13 -0.643 -0.675 2.392 1.00 0.00 C ATOM 217 CG MET A 13 -1.285 -1.098 3.703 1.00 0.00 C ATOM 218 SD MET A 13 -1.823 0.305 4.701 1.00 0.00 S ATOM 219 CE MET A 13 -2.075 -0.486 6.288 1.00 0.00 C ATOM 0 H MET A 13 0.158 -0.346 0.081 1.00 0.00 H new ATOM 0 HA MET A 13 -1.958 -1.867 1.179 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.268 -1.254 2.240 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.348 0.372 2.463 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.142 -1.739 3.493 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.574 -1.694 4.275 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.410 0.254 7.014 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.830 -1.266 6.190 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.138 -0.928 6.627 1.00 0.00 H new ATOM 229 N SER A 14 -2.463 1.375 0.872 1.00 0.00 N ATOM 230 CA SER A 14 -3.490 2.409 0.900 1.00 0.00 C ATOM 231 C SER A 14 -4.579 2.126 -0.128 1.00 0.00 C ATOM 232 O SER A 14 -5.759 2.041 0.211 1.00 0.00 O ATOM 233 CB SER A 14 -2.870 3.783 0.642 1.00 0.00 C ATOM 234 OG SER A 14 -3.460 4.772 1.469 1.00 0.00 O ATOM 0 H SER A 14 -1.552 1.694 0.541 1.00 0.00 H new ATOM 0 HA SER A 14 -3.944 2.405 1.891 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.797 3.742 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.002 4.054 -0.405 1.00 0.00 H new ATOM 0 HG SER A 14 -3.045 5.641 1.286 1.00 0.00 H new ATOM 240 N GLU A 15 -4.175 1.979 -1.385 1.00 0.00 N ATOM 241 CA GLU A 15 -5.114 1.702 -2.463 1.00 0.00 C ATOM 242 C GLU A 15 -5.994 0.505 -2.114 1.00 0.00 C ATOM 243 O GLU A 15 -7.204 0.522 -2.341 1.00 0.00 O ATOM 244 CB GLU A 15 -4.357 1.441 -3.765 1.00 0.00 C ATOM 245 CG GLU A 15 -3.536 0.162 -3.750 1.00 0.00 C ATOM 246 CD GLU A 15 -2.806 -0.077 -5.057 1.00 0.00 C ATOM 247 OE1 GLU A 15 -1.887 0.707 -5.376 1.00 0.00 O ATOM 248 OE2 GLU A 15 -3.152 -1.049 -5.762 1.00 0.00 O ATOM 0 H GLU A 15 -3.202 2.047 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.756 2.573 -2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.071 1.394 -4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.696 2.284 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.812 0.209 -2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.192 -0.684 -3.544 1.00 0.00 H new ATOM 255 N TYR A 16 -5.375 -0.526 -1.551 1.00 0.00 N ATOM 256 CA TYR A 16 -6.095 -1.728 -1.156 1.00 0.00 C ATOM 257 C TYR A 16 -7.088 -1.411 -0.047 1.00 0.00 C ATOM 258 O TYR A 16 -8.275 -1.721 -0.152 1.00 0.00 O ATOM 259 CB TYR A 16 -5.116 -2.803 -0.684 1.00 0.00 C ATOM 260 CG TYR A 16 -5.661 -4.209 -0.790 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.710 -4.631 0.017 1.00 0.00 C ATOM 262 CD2 TYR A 16 -5.125 -5.115 -1.697 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.210 -5.916 -0.077 1.00 0.00 C ATOM 264 CE2 TYR A 16 -5.620 -6.401 -1.796 1.00 0.00 C ATOM 265 CZ TYR A 16 -6.662 -6.797 -0.985 1.00 0.00 C ATOM 266 OH TYR A 16 -7.157 -8.077 -1.081 1.00 0.00 O ATOM 0 H TYR A 16 -4.374 -0.552 -1.358 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.641 -2.102 -2.022 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.201 -2.732 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.845 -2.605 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.142 -3.944 0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.309 -4.809 -2.335 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.026 -6.229 0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.192 -7.093 -2.506 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.662 -8.569 -1.769 1.00 0.00 H new ATOM 276 N ALA A 17 -6.593 -0.785 1.016 1.00 0.00 N ATOM 277 CA ALA A 17 -7.434 -0.416 2.148 1.00 0.00 C ATOM 278 C ALA A 17 -8.597 0.458 1.698 1.00 0.00 C ATOM 279 O ALA A 17 -9.742 0.236 2.088 1.00 0.00 O ATOM 280 CB ALA A 17 -6.608 0.300 3.206 1.00 0.00 C ATOM 0 H ALA A 17 -5.612 -0.523 1.117 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.844 -1.328 2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.248 0.570 4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.812 -0.359 3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.171 1.202 2.778 1.00 0.00 H new ATOM 286 N ALA A 18 -8.294 1.450 0.865 1.00 0.00 N ATOM 287 CA ALA A 18 -9.314 2.356 0.351 1.00 0.00 C ATOM 288 C ALA A 18 -10.418 1.581 -0.356 1.00 0.00 C ATOM 289 O ALA A 18 -11.569 1.577 0.081 1.00 0.00 O ATOM 290 CB ALA A 18 -8.689 3.363 -0.601 1.00 0.00 C ATOM 0 H ALA A 18 -7.350 1.646 0.532 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.754 2.890 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.460 4.034 -0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.931 3.942 -0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.226 2.836 -1.436 1.00 0.00 H new ATOM 296 N LYS A 19 -10.054 0.924 -1.452 1.00 0.00 N ATOM 297 CA LYS A 19 -11.006 0.137 -2.231 1.00 0.00 C ATOM 298 C LYS A 19 -11.820 -0.790 -1.330 1.00 0.00 C ATOM 299 O LYS A 19 -13.049 -0.811 -1.393 1.00 0.00 O ATOM 300 CB LYS A 19 -10.268 -0.681 -3.294 1.00 0.00 C ATOM 301 CG LYS A 19 -10.822 -0.493 -4.698 1.00 0.00 C ATOM 302 CD LYS A 19 -9.873 0.313 -5.571 1.00 0.00 C ATOM 303 CE LYS A 19 -10.571 0.840 -6.814 1.00 0.00 C ATOM 304 NZ LYS A 19 -10.075 2.191 -7.199 1.00 0.00 N ATOM 0 H LYS A 19 -9.104 0.920 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.694 0.826 -2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.214 -0.403 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.321 -1.737 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.998 -1.467 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.786 0.013 -4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.470 1.148 -4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.028 -0.310 -5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.414 0.147 -7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.645 0.885 -6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.576 2.515 -8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.248 2.859 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.055 2.144 -7.394 1.00 0.00 H new ATOM 318 N ARG A 20 -11.125 -1.553 -0.492 1.00 0.00 N ATOM 319 CA ARG A 20 -11.782 -2.480 0.422 1.00 0.00 C ATOM 320 C ARG A 20 -12.710 -1.739 1.377 1.00 0.00 C ATOM 321 O ARG A 20 -13.897 -2.053 1.476 1.00 0.00 O ATOM 322 CB ARG A 20 -10.741 -3.272 1.209 1.00 0.00 C ATOM 323 CG ARG A 20 -10.637 -4.727 0.784 1.00 0.00 C ATOM 324 CD ARG A 20 -11.413 -5.639 1.721 1.00 0.00 C ATOM 325 NE ARG A 20 -10.710 -5.854 2.983 1.00 0.00 N ATOM 326 CZ ARG A 20 -9.708 -6.717 3.138 1.00 0.00 C ATOM 327 NH1 ARG A 20 -9.288 -7.447 2.112 1.00 0.00 N ATOM 328 NH2 ARG A 20 -9.125 -6.850 4.321 1.00 0.00 N ATOM 0 H ARG A 20 -10.107 -1.547 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.382 -3.172 -0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.768 -2.796 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.989 -3.228 2.270 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.017 -4.838 -0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.590 -5.028 0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.392 -5.204 1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.584 -6.599 1.233 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.004 -5.310 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.733 -7.348 1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.520 -8.107 2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.444 -6.291 5.112 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.357 -7.511 4.440 1.00 0.00 H new ATOM 342 N LEU A 21 -12.160 -0.756 2.079 1.00 0.00 N ATOM 343 CA LEU A 21 -12.933 0.035 3.030 1.00 0.00 C ATOM 344 C LEU A 21 -14.157 0.655 2.361 1.00 0.00 C ATOM 345 O LEU A 21 -15.203 0.819 2.989 1.00 0.00 O ATOM 346 CB LEU A 21 -12.060 1.133 3.638 1.00 0.00 C ATOM 347 CG LEU A 21 -11.231 0.705 4.850 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.036 1.627 5.031 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.092 0.691 6.104 1.00 0.00 C ATOM 0 H LEU A 21 -11.179 -0.487 2.008 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.275 -0.631 3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.384 1.506 2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.701 1.965 3.931 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.860 -0.305 4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.458 1.307 5.898 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.408 1.587 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.384 2.648 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.487 0.384 6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.491 1.689 6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.915 -0.011 5.972 1.00 0.00 H new ATOM 361 N SER A 22 -14.017 0.997 1.085 1.00 0.00 N ATOM 362 CA SER A 22 -15.111 1.599 0.331 1.00 0.00 C ATOM 363 C SER A 22 -16.310 0.659 0.268 1.00 0.00 C ATOM 364 O SER A 22 -17.414 1.016 0.679 1.00 0.00 O ATOM 365 CB SER A 22 -14.649 1.952 -1.084 1.00 0.00 C ATOM 366 OG SER A 22 -14.177 3.287 -1.148 1.00 0.00 O ATOM 0 H SER A 22 -13.157 0.868 0.551 1.00 0.00 H new ATOM 0 HA SER A 22 -15.415 2.511 0.844 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.858 1.268 -1.393 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.475 1.821 -1.783 1.00 0.00 H new ATOM 0 HG SER A 22 -13.886 3.488 -2.062 1.00 0.00 H new ATOM 372 N SER A 23 -16.085 -0.545 -0.250 1.00 0.00 N ATOM 373 CA SER A 23 -17.147 -1.537 -0.367 1.00 0.00 C ATOM 374 C SER A 23 -18.279 -1.020 -1.249 1.00 0.00 C ATOM 375 O SER A 23 -19.072 -0.185 -0.765 1.00 0.00 O ATOM 376 CB SER A 23 -17.689 -1.901 1.016 1.00 0.00 C ATOM 377 OG SER A 23 -18.930 -2.578 0.917 1.00 0.00 O ATOM 378 OXT SER A 23 -18.364 -1.455 -2.417 1.00 0.00 O ATOM 0 H SER A 23 -15.177 -0.856 -0.595 1.00 0.00 H new ATOM 0 HA SER A 23 -16.727 -2.429 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.969 -2.531 1.538 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.812 -0.996 1.611 1.00 0.00 H new ATOM 0 HG SER A 23 -19.254 -2.801 1.815 1.00 0.00 H new TER 384 SER A 23