USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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+ -120:sc= 1.25 (180deg=-0.156) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 5 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.37) USER MOD Single : A 7 GLN : amide:sc= -0.0711 K(o=-0.071,f=-2.7!) USER MOD Single : A 13 MET CE :methyl 128:sc= -0.262 (180deg=-0.98) 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 21 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.043 -6.267 -6.046 1.00 0.00 N ATOM 2 CA GLU A 1 -7.420 -6.109 -4.705 1.00 0.00 C ATOM 3 C GLU A 1 -8.445 -5.654 -3.672 1.00 0.00 C ATOM 4 O GLU A 1 -9.503 -5.130 -4.020 1.00 0.00 O ATOM 5 CB GLU A 1 -6.287 -5.086 -4.812 1.00 0.00 C ATOM 6 CG GLU A 1 -5.159 -5.522 -5.732 1.00 0.00 C ATOM 7 CD GLU A 1 -5.227 -4.860 -7.093 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.293 -4.942 -7.740 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.216 -4.259 -7.514 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.935 -7.251 -6.365 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.054 -6.030 -5.989 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.576 -5.630 -6.723 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.028 -7.071 -4.376 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.694 -4.141 -5.173 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.882 -4.899 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.203 -5.286 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.195 -6.604 -5.857 1.00 0.00 H new ATOM 18 N THR A 2 -8.123 -5.857 -2.398 1.00 0.00 N ATOM 19 CA THR A 2 -9.016 -5.467 -1.313 1.00 0.00 C ATOM 20 C THR A 2 -8.452 -4.271 -0.547 1.00 0.00 C ATOM 21 O THR A 2 -7.237 -4.131 -0.406 1.00 0.00 O ATOM 22 CB THR A 2 -9.232 -6.640 -0.355 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.854 -6.203 0.840 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.947 -7.344 0.028 1.00 0.00 C ATOM 0 H THR A 2 -7.251 -6.289 -2.092 1.00 0.00 H new ATOM 0 HA THR A 2 -9.973 -5.181 -1.750 1.00 0.00 H new ATOM 0 HB THR A 2 -9.866 -7.343 -0.896 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.985 -6.967 1.439 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.171 -8.165 0.709 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.466 -7.736 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.278 -6.638 0.519 1.00 0.00 H new ATOM 32 N PRO A 3 -9.332 -3.388 -0.042 1.00 0.00 N ATOM 33 CA PRO A 3 -8.911 -2.203 0.713 1.00 0.00 C ATOM 34 C PRO A 3 -7.994 -2.555 1.878 1.00 0.00 C ATOM 35 O PRO A 3 -7.059 -1.819 2.192 1.00 0.00 O ATOM 36 CB PRO A 3 -10.229 -1.619 1.229 1.00 0.00 C ATOM 37 CG PRO A 3 -11.264 -2.118 0.281 1.00 0.00 C ATOM 38 CD PRO A 3 -10.799 -3.476 -0.162 1.00 0.00 C ATOM 0 HA PRO A 3 -8.337 -1.512 0.096 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.435 -1.947 2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.200 -0.530 1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.239 -2.178 0.764 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.371 -1.445 -0.570 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.207 -4.266 0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.107 -3.693 -1.185 1.00 0.00 H new ATOM 46 N ALA A 4 -8.267 -3.689 2.517 1.00 0.00 N ATOM 47 CA ALA A 4 -7.470 -4.143 3.647 1.00 0.00 C ATOM 48 C ALA A 4 -6.000 -4.274 3.264 1.00 0.00 C ATOM 49 O ALA A 4 -5.111 -4.032 4.080 1.00 0.00 O ATOM 50 CB ALA A 4 -8.002 -5.470 4.168 1.00 0.00 C ATOM 0 H ALA A 4 -9.037 -4.310 2.269 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.547 -3.397 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.397 -5.798 5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.036 -5.347 4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.954 -6.217 3.376 1.00 0.00 H new ATOM 56 N GLN A 5 -5.753 -4.660 2.017 1.00 0.00 N ATOM 57 CA GLN A 5 -4.392 -4.824 1.522 1.00 0.00 C ATOM 58 C GLN A 5 -3.849 -3.505 0.981 1.00 0.00 C ATOM 59 O GLN A 5 -2.709 -3.131 1.256 1.00 0.00 O ATOM 60 CB GLN A 5 -4.349 -5.894 0.429 1.00 0.00 C ATOM 61 CG GLN A 5 -4.722 -7.282 0.923 1.00 0.00 C ATOM 62 CD GLN A 5 -3.763 -7.803 1.975 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.551 -7.622 1.871 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.305 -8.454 2.999 1.00 0.00 N ATOM 0 H GLN A 5 -6.479 -4.865 1.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.764 -5.141 2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.028 -5.609 -0.374 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.346 -5.926 0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.730 -7.258 1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.739 -7.972 0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.316 -8.581 3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.710 -8.826 3.739 1.00 0.00 H new ATOM 73 N ARG A 6 -4.675 -2.804 0.210 1.00 0.00 N ATOM 74 CA ARG A 6 -4.284 -1.528 -0.370 1.00 0.00 C ATOM 75 C ARG A 6 -3.888 -0.535 0.717 1.00 0.00 C ATOM 76 O ARG A 6 -2.914 0.204 0.575 1.00 0.00 O ATOM 77 CB ARG A 6 -5.427 -0.954 -1.208 1.00 0.00 C ATOM 78 CG ARG A 6 -4.958 -0.189 -2.434 1.00 0.00 C ATOM 79 CD ARG A 6 -4.069 0.984 -2.054 1.00 0.00 C ATOM 80 NE ARG A 6 -4.345 2.164 -2.870 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.902 2.324 -4.115 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.156 1.389 -4.687 1.00 0.00 N ATOM 83 NH2 ARG A 6 -4.206 3.426 -4.788 1.00 0.00 N ATOM 0 H ARG A 6 -5.622 -3.101 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.421 -1.699 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.078 -1.768 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.027 -0.291 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.412 -0.861 -3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.822 0.174 -2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.219 1.227 -1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.023 0.699 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.910 2.909 -2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.918 0.541 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.820 1.518 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.778 4.149 -4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.868 3.551 -5.742 1.00 0.00 H new ATOM 97 N GLN A 7 -4.655 -0.526 1.802 1.00 0.00 N ATOM 98 CA GLN A 7 -4.390 0.372 2.921 1.00 0.00 C ATOM 99 C GLN A 7 -2.977 0.173 3.457 1.00 0.00 C ATOM 100 O GLN A 7 -2.357 1.108 3.963 1.00 0.00 O ATOM 101 CB GLN A 7 -5.411 0.144 4.037 1.00 0.00 C ATOM 102 CG GLN A 7 -5.440 1.257 5.074 1.00 0.00 C ATOM 103 CD GLN A 7 -6.435 2.348 4.730 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.163 3.212 3.898 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.597 2.311 5.372 1.00 0.00 N ATOM 0 H GLN A 7 -5.466 -1.131 1.931 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.479 1.397 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.403 0.044 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.187 -0.799 4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.691 0.835 6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.445 1.693 5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.779 1.575 6.055 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.307 3.018 5.183 1.00 0.00 H new ATOM 114 N ALA A 8 -2.473 -1.051 3.344 1.00 0.00 N ATOM 115 CA ALA A 8 -1.136 -1.371 3.815 1.00 0.00 C ATOM 116 C ALA A 8 -0.087 -0.553 3.073 1.00 0.00 C ATOM 117 O ALA A 8 0.819 0.017 3.681 1.00 0.00 O ATOM 118 CB ALA A 8 -0.863 -2.859 3.656 1.00 0.00 C ATOM 0 H ALA A 8 -2.973 -1.837 2.929 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.076 -1.116 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.142 -3.085 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.590 -3.426 4.237 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.945 -3.134 2.604 1.00 0.00 H new ATOM 124 N ARG A 9 -0.220 -0.499 1.752 1.00 0.00 N ATOM 125 CA ARG A 9 0.710 0.245 0.917 1.00 0.00 C ATOM 126 C ARG A 9 0.730 1.721 1.303 1.00 0.00 C ATOM 127 O ARG A 9 1.748 2.399 1.159 1.00 0.00 O ATOM 128 CB ARG A 9 0.334 0.098 -0.559 1.00 0.00 C ATOM 129 CG ARG A 9 0.227 -1.347 -1.021 1.00 0.00 C ATOM 130 CD ARG A 9 1.598 -1.981 -1.191 1.00 0.00 C ATOM 131 NE ARG A 9 1.533 -3.229 -1.948 1.00 0.00 N ATOM 132 CZ ARG A 9 2.490 -4.154 -1.936 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.587 -3.976 -1.210 1.00 0.00 N ATOM 134 NH2 ARG A 9 2.350 -5.262 -2.652 1.00 0.00 N ATOM 0 H ARG A 9 -0.967 -0.965 1.237 1.00 0.00 H new ATOM 0 HA ARG A 9 1.707 -0.166 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.619 0.598 -0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.079 0.611 -1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.352 -1.920 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.314 -1.389 -1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.260 -1.282 -1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.033 -2.174 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 9 0.706 -3.402 -2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.700 -3.126 -0.657 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.317 -4.689 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.509 -5.405 -3.211 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.083 -5.971 -2.643 1.00 0.00 H new ATOM 148 N LEU A 10 -0.405 2.216 1.790 1.00 0.00 N ATOM 149 CA LEU A 10 -0.526 3.609 2.192 1.00 0.00 C ATOM 150 C LEU A 10 0.334 3.925 3.416 1.00 0.00 C ATOM 151 O LEU A 10 0.495 5.089 3.783 1.00 0.00 O ATOM 152 CB LEU A 10 -1.990 3.949 2.484 1.00 0.00 C ATOM 153 CG LEU A 10 -2.852 4.220 1.249 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.304 3.865 1.523 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.728 5.675 0.823 1.00 0.00 C ATOM 0 H LEU A 10 -1.256 1.668 1.915 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.167 4.221 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.433 3.126 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.021 4.827 3.130 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.494 3.591 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.901 4.064 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.378 2.808 1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.676 4.467 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.347 5.851 -0.057 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.060 6.322 1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.688 5.897 0.585 1.00 0.00 H new ATOM 167 N LEU A 11 0.886 2.890 4.046 1.00 0.00 N ATOM 168 CA LEU A 11 1.725 3.075 5.225 1.00 0.00 C ATOM 169 C LEU A 11 3.194 3.252 4.840 1.00 0.00 C ATOM 170 O LEU A 11 4.085 3.093 5.675 1.00 0.00 O ATOM 171 CB LEU A 11 1.574 1.884 6.174 1.00 0.00 C ATOM 172 CG LEU A 11 1.426 2.248 7.653 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.165 3.068 7.881 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.421 0.997 8.516 1.00 0.00 C ATOM 0 H LEU A 11 0.767 1.918 3.760 1.00 0.00 H new ATOM 0 HA LEU A 11 1.395 3.982 5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.702 1.305 5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.443 1.236 6.060 1.00 0.00 H new ATOM 0 HG LEU A 11 2.283 2.856 7.943 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.079 3.316 8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.217 3.986 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.706 2.490 7.572 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.315 1.278 9.564 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.587 0.358 8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.357 0.456 8.379 1.00 0.00 H new ATOM 185 N ARG A 12 3.441 3.585 3.576 1.00 0.00 N ATOM 186 CA ARG A 12 4.797 3.788 3.089 1.00 0.00 C ATOM 187 C ARG A 12 4.783 4.377 1.686 1.00 0.00 C ATOM 188 O ARG A 12 5.637 4.072 0.854 1.00 0.00 O ATOM 189 CB ARG A 12 5.566 2.473 3.100 1.00 0.00 C ATOM 190 CG ARG A 12 6.741 2.461 4.065 1.00 0.00 C ATOM 191 CD ARG A 12 7.971 1.817 3.443 1.00 0.00 C ATOM 192 NE ARG A 12 8.500 0.734 4.270 1.00 0.00 N ATOM 193 CZ ARG A 12 9.703 0.193 4.100 1.00 0.00 C ATOM 194 NH1 ARG A 12 10.504 0.628 3.135 1.00 0.00 N ATOM 195 NH2 ARG A 12 10.108 -0.788 4.895 1.00 0.00 N ATOM 0 H ARG A 12 2.716 3.720 2.871 1.00 0.00 H new ATOM 0 HA ARG A 12 5.297 4.493 3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.883 1.665 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.931 2.267 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.977 3.482 4.365 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.464 1.919 4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.717 1.429 2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.743 2.573 3.299 1.00 0.00 H new ATOM 0 HE ARG A 12 7.912 0.372 5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.198 1.381 2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.426 0.209 3.010 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.497 -1.128 5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.031 -1.203 4.764 1.00 0.00 H new ATOM 209 N MET A 13 3.800 5.224 1.443 1.00 0.00 N ATOM 210 CA MET A 13 3.641 5.875 0.149 1.00 0.00 C ATOM 211 C MET A 13 3.118 7.296 0.321 1.00 0.00 C ATOM 212 O MET A 13 3.662 8.240 -0.251 1.00 0.00 O ATOM 213 CB MET A 13 2.689 5.070 -0.735 1.00 0.00 C ATOM 214 CG MET A 13 2.977 5.208 -2.221 1.00 0.00 C ATOM 215 SD MET A 13 3.809 3.762 -2.906 1.00 0.00 S ATOM 216 CE MET A 13 2.571 2.496 -2.637 1.00 0.00 C ATOM 0 H MET A 13 3.091 5.481 2.130 1.00 0.00 H new ATOM 0 HA MET A 13 4.618 5.922 -0.332 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.751 4.018 -0.457 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.666 5.392 -0.540 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.041 5.370 -2.755 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.595 6.090 -2.387 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.381 1.968 -3.572 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.930 1.790 -1.888 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.648 2.958 -2.287 1.00 0.00 H new ATOM 226 N SER A 14 2.060 7.441 1.112 1.00 0.00 N ATOM 227 CA SER A 14 1.471 8.753 1.355 1.00 0.00 C ATOM 228 C SER A 14 1.033 9.398 0.046 1.00 0.00 C ATOM 229 O SER A 14 0.910 8.727 -0.979 1.00 0.00 O ATOM 230 CB SER A 14 2.476 9.655 2.074 1.00 0.00 C ATOM 231 OG SER A 14 1.841 10.418 3.086 1.00 0.00 O ATOM 0 H SER A 14 1.595 6.671 1.593 1.00 0.00 H new ATOM 0 HA SER A 14 0.592 8.624 1.987 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.266 9.047 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.951 10.322 1.355 1.00 0.00 H new ATOM 0 HG SER A 14 2.504 10.985 3.532 1.00 0.00 H new ATOM 237 N ALA A 15 0.802 10.703 0.088 1.00 0.00 N ATOM 238 CA ALA A 15 0.380 11.446 -1.093 1.00 0.00 C ATOM 239 C ALA A 15 1.476 11.492 -2.160 1.00 0.00 C ATOM 240 O ALA A 15 1.252 11.991 -3.262 1.00 0.00 O ATOM 241 CB ALA A 15 -0.035 12.858 -0.703 1.00 0.00 C ATOM 0 H ALA A 15 0.900 11.271 0.930 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.475 10.924 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.348 13.404 -1.593 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.863 12.812 0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.809 13.371 -0.241 1.00 0.00 H new ATOM 247 N TYR A 16 2.661 10.973 -1.835 1.00 0.00 N ATOM 248 CA TYR A 16 3.776 10.966 -2.779 1.00 0.00 C ATOM 249 C TYR A 16 3.371 10.318 -4.099 1.00 0.00 C ATOM 250 O TYR A 16 3.453 9.099 -4.257 1.00 0.00 O ATOM 251 CB TYR A 16 4.972 10.224 -2.179 1.00 0.00 C ATOM 252 CG TYR A 16 6.307 10.723 -2.683 1.00 0.00 C ATOM 253 CD1 TYR A 16 6.549 10.862 -4.044 1.00 0.00 C ATOM 254 CD2 TYR A 16 7.324 11.056 -1.797 1.00 0.00 C ATOM 255 CE1 TYR A 16 7.768 11.317 -4.507 1.00 0.00 C ATOM 256 CE2 TYR A 16 8.546 11.513 -2.254 1.00 0.00 C ATOM 257 CZ TYR A 16 8.762 11.642 -3.610 1.00 0.00 C ATOM 258 OH TYR A 16 9.978 12.097 -4.068 1.00 0.00 O ATOM 0 H TYR A 16 2.872 10.554 -0.929 1.00 0.00 H new ATOM 0 HA TYR A 16 4.058 12.000 -2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.943 10.322 -1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.881 9.162 -2.406 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.772 10.610 -4.751 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.157 10.956 -0.735 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.941 11.418 -5.568 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.327 11.768 -1.553 1.00 0.00 H new ATOM 0 HH TYR A 16 10.566 12.282 -3.306 1.00 0.00 H new ATOM 268 N ALA A 17 2.936 11.141 -5.047 1.00 0.00 N ATOM 269 CA ALA A 17 2.517 10.652 -6.355 1.00 0.00 C ATOM 270 C ALA A 17 3.517 11.049 -7.436 1.00 0.00 C ATOM 271 O ALA A 17 3.438 12.141 -7.997 1.00 0.00 O ATOM 272 CB ALA A 17 1.132 11.178 -6.697 1.00 0.00 C ATOM 0 H ALA A 17 2.864 12.152 -4.933 1.00 0.00 H new ATOM 0 HA ALA A 17 2.480 9.563 -6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.833 10.805 -7.676 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.418 10.839 -5.946 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.151 12.268 -6.714 1.00 0.00 H new ATOM 278 N ALA A 18 4.457 10.154 -7.722 1.00 0.00 N ATOM 279 CA ALA A 18 5.473 10.413 -8.734 1.00 0.00 C ATOM 280 C ALA A 18 5.917 9.119 -9.408 1.00 0.00 C ATOM 281 O ALA A 18 6.881 8.484 -8.980 1.00 0.00 O ATOM 282 CB ALA A 18 6.666 11.124 -8.114 1.00 0.00 C ATOM 0 H ALA A 18 4.536 9.244 -7.268 1.00 0.00 H new ATOM 0 HA ALA A 18 5.036 11.058 -9.496 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.417 11.311 -8.881 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.342 12.072 -7.685 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.095 10.499 -7.331 1.00 0.00 H new ATOM 288 N LYS A 19 5.207 8.733 -10.464 1.00 0.00 N ATOM 289 CA LYS A 19 5.530 7.515 -11.196 1.00 0.00 C ATOM 290 C LYS A 19 5.242 7.681 -12.685 1.00 0.00 C ATOM 291 O LYS A 19 4.143 7.381 -13.153 1.00 0.00 O ATOM 292 CB LYS A 19 4.732 6.333 -10.641 1.00 0.00 C ATOM 293 CG LYS A 19 5.441 5.597 -9.515 1.00 0.00 C ATOM 294 CD LYS A 19 6.104 4.322 -10.013 1.00 0.00 C ATOM 295 CE LYS A 19 7.536 4.574 -10.456 1.00 0.00 C ATOM 296 NZ LYS A 19 8.355 3.332 -10.419 1.00 0.00 N ATOM 0 H LYS A 19 4.405 9.246 -10.831 1.00 0.00 H new ATOM 0 HA LYS A 19 6.595 7.318 -11.069 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.769 6.693 -10.279 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.527 5.632 -11.450 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.192 6.249 -9.069 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.725 5.353 -8.730 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.094 3.572 -9.222 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.531 3.914 -10.846 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.537 4.979 -11.468 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.989 5.327 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.325 3.546 -10.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.375 2.958 -9.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.938 2.622 -11.054 1.00 0.00 H new ATOM 310 N ARG A 20 6.237 8.162 -13.424 1.00 0.00 N ATOM 311 CA ARG A 20 6.092 8.369 -14.861 1.00 0.00 C ATOM 312 C ARG A 20 7.432 8.201 -15.573 1.00 0.00 C ATOM 313 O ARG A 20 8.392 8.915 -15.284 1.00 0.00 O ATOM 314 CB ARG A 20 5.519 9.760 -15.141 1.00 0.00 C ATOM 315 CG ARG A 20 4.218 9.736 -15.928 1.00 0.00 C ATOM 316 CD ARG A 20 4.473 9.608 -17.421 1.00 0.00 C ATOM 317 NE ARG A 20 3.287 9.935 -18.208 1.00 0.00 N ATOM 318 CZ ARG A 20 3.292 10.074 -19.533 1.00 0.00 C ATOM 319 NH1 ARG A 20 4.416 9.915 -20.219 1.00 0.00 N ATOM 320 NH2 ARG A 20 2.168 10.373 -20.171 1.00 0.00 N ATOM 0 H ARG A 20 7.152 8.416 -13.052 1.00 0.00 H new ATOM 0 HA ARG A 20 5.402 7.617 -15.245 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.351 10.272 -14.193 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.257 10.343 -15.692 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.602 8.902 -15.590 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.655 10.648 -15.731 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.291 10.269 -17.707 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.790 8.590 -17.649 1.00 0.00 H new ATOM 0 HE ARG A 20 2.404 10.064 -17.715 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.282 9.685 -19.732 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.414 10.023 -21.233 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.302 10.496 -19.647 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.170 10.480 -21.185 1.00 0.00 H new ATOM 334 N GLN A 21 7.487 7.255 -16.504 1.00 0.00 N ATOM 335 CA GLN A 21 8.709 6.994 -17.257 1.00 0.00 C ATOM 336 C GLN A 21 9.843 6.576 -16.326 1.00 0.00 C ATOM 337 O GLN A 21 9.681 6.549 -15.106 1.00 0.00 O ATOM 338 CB GLN A 21 9.117 8.237 -18.051 1.00 0.00 C ATOM 339 CG GLN A 21 8.093 8.657 -19.093 1.00 0.00 C ATOM 340 CD GLN A 21 8.143 10.142 -19.393 1.00 0.00 C ATOM 341 OE1 GLN A 21 7.617 10.958 -18.636 1.00 0.00 O ATOM 342 NE2 GLN A 21 8.775 10.500 -20.504 1.00 0.00 N ATOM 0 H GLN A 21 6.700 6.656 -16.755 1.00 0.00 H new ATOM 0 HA GLN A 21 8.512 6.176 -17.950 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.278 9.063 -17.359 1.00 0.00 H new ATOM 0 HB3 GLN A 21 10.069 8.045 -18.546 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.266 8.098 -20.013 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.095 8.394 -18.743 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.197 9.790 -21.102 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.839 11.485 -20.759 1.00 0.00 H new ATOM 351 N ALA A 22 10.992 6.250 -16.911 1.00 0.00 N ATOM 352 CA ALA A 22 12.152 5.832 -16.133 1.00 0.00 C ATOM 353 C ALA A 22 13.433 6.453 -16.680 1.00 0.00 C ATOM 354 O ALA A 22 13.394 7.276 -17.595 1.00 0.00 O ATOM 355 CB ALA A 22 12.262 4.315 -16.122 1.00 0.00 C ATOM 0 H ALA A 22 11.144 6.267 -17.919 1.00 0.00 H new ATOM 0 HA ALA A 22 12.017 6.183 -15.110 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.133 4.018 -15.537 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.363 3.888 -15.677 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.369 3.951 -17.144 1.00 0.00 H new ATOM 361 N SER A 23 14.567 6.054 -16.116 1.00 0.00 N ATOM 362 CA SER A 23 15.861 6.571 -16.548 1.00 0.00 C ATOM 363 C SER A 23 16.489 5.659 -17.597 1.00 0.00 C ATOM 364 O SER A 23 17.070 4.625 -17.208 1.00 0.00 O ATOM 365 CB SER A 23 16.802 6.715 -15.351 1.00 0.00 C ATOM 366 OG SER A 23 16.187 7.441 -14.301 1.00 0.00 O ATOM 367 OXT SER A 23 16.394 5.987 -18.799 1.00 0.00 O ATOM 0 H SER A 23 14.617 5.374 -15.358 1.00 0.00 H new ATOM 0 HA SER A 23 15.701 7.552 -16.995 1.00 0.00 H new ATOM 0 HB2 SER A 23 17.093 5.728 -14.992 1.00 0.00 H new ATOM 0 HB3 SER A 23 17.715 7.223 -15.662 1.00 0.00 H new ATOM 0 HG SER A 23 16.809 7.517 -13.548 1.00 0.00 H new TER 373 SER A 23