USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 SER N :NH3+ -148:sc= 0 (180deg=-1.09) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= -0.0337 USER MOD Single : A 3 MET CE :methyl -141:sc= -0.124 (180deg=-2.24) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 147:sc= 1.11 USER MOD Single : A 12 TYR OH : rot 109:sc= 0.0635 USER MOD Single : A 20 GLN : amide:sc= -0.419 X(o=-0.42,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.787 6.789 5.935 1.00 0.00 N ATOM 2 CA SER A 1 1.438 7.025 4.514 1.00 0.00 C ATOM 3 C SER A 1 -0.081 6.961 4.184 1.00 0.00 C ATOM 4 O SER A 1 -0.549 7.871 3.493 1.00 0.00 O ATOM 5 CB SER A 1 2.300 6.117 3.618 1.00 0.00 C ATOM 6 OG SER A 1 2.085 6.433 2.249 1.00 0.00 O ATOM 0 H1 SER A 1 2.632 7.343 6.182 1.00 0.00 H new ATOM 0 H2 SER A 1 0.993 7.080 6.540 1.00 0.00 H new ATOM 0 H3 SER A 1 1.981 5.778 6.081 1.00 0.00 H new ATOM 0 HA SER A 1 1.677 8.066 4.297 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.354 6.243 3.867 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.052 5.072 3.801 1.00 0.00 H new ATOM 0 HG SER A 1 2.639 5.851 1.688 1.00 0.00 H new ATOM 13 N SER A 2 -0.858 5.926 4.641 1.00 0.00 N ATOM 14 CA SER A 2 -2.324 5.725 4.398 1.00 0.00 C ATOM 15 C SER A 2 -2.709 5.731 2.884 1.00 0.00 C ATOM 16 O SER A 2 -3.128 6.762 2.338 1.00 0.00 O ATOM 17 CB SER A 2 -3.202 6.652 5.276 1.00 0.00 C ATOM 18 OG SER A 2 -4.573 6.317 5.121 1.00 0.00 O ATOM 0 H SER A 2 -0.461 5.180 5.212 1.00 0.00 H new ATOM 0 HA SER A 2 -2.551 4.712 4.729 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.912 6.556 6.322 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.040 7.693 4.995 1.00 0.00 H new ATOM 0 HG SER A 2 -5.119 6.907 5.681 1.00 0.00 H new ATOM 24 N MET A 3 -2.497 4.572 2.218 1.00 0.00 N ATOM 25 CA MET A 3 -2.830 4.378 0.791 1.00 0.00 C ATOM 26 C MET A 3 -4.171 3.599 0.778 1.00 0.00 C ATOM 27 O MET A 3 -4.221 2.452 1.233 1.00 0.00 O ATOM 28 CB MET A 3 -1.635 3.669 0.106 1.00 0.00 C ATOM 29 CG MET A 3 -1.730 3.484 -1.429 1.00 0.00 C ATOM 30 SD MET A 3 -1.805 5.080 -2.300 1.00 0.00 S ATOM 31 CE MET A 3 -3.579 5.407 -2.514 1.00 0.00 C ATOM 0 H MET A 3 -2.090 3.746 2.657 1.00 0.00 H new ATOM 0 HA MET A 3 -2.976 5.296 0.221 1.00 0.00 H new ATOM 0 HB2 MET A 3 -0.730 4.235 0.326 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.515 2.686 0.562 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.867 2.918 -1.781 1.00 0.00 H new ATOM 0 HG3 MET A 3 -2.616 2.897 -1.670 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.752 5.849 -3.495 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.133 4.472 -2.435 1.00 0.00 H new ATOM 0 HE3 MET A 3 -3.918 6.096 -1.740 1.00 0.00 H new ATOM 41 N LYS A 4 -5.203 4.234 0.200 1.00 0.00 N ATOM 42 CA LYS A 4 -6.564 3.636 0.003 1.00 0.00 C ATOM 43 C LYS A 4 -6.692 2.371 -0.913 1.00 0.00 C ATOM 44 O LYS A 4 -7.743 1.720 -0.868 1.00 0.00 O ATOM 45 CB LYS A 4 -7.593 4.716 -0.454 1.00 0.00 C ATOM 46 CG LYS A 4 -7.874 5.981 0.422 1.00 0.00 C ATOM 47 CD LYS A 4 -8.233 5.923 1.951 1.00 0.00 C ATOM 48 CE LYS A 4 -9.277 4.936 2.538 1.00 0.00 C ATOM 49 NZ LYS A 4 -10.655 5.173 2.067 1.00 0.00 N ATOM 0 H LYS A 4 -5.131 5.188 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.786 3.257 1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.271 5.071 -1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.547 4.208 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.989 6.612 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.692 6.513 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.299 5.736 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.563 6.924 2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.985 3.918 2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.258 5.007 3.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.295 4.477 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.954 6.132 2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.689 5.077 1.032 1.00 0.00 H new ATOM 63 N LEU A 5 -5.623 1.973 -1.650 1.00 0.00 N ATOM 64 CA LEU A 5 -5.416 0.572 -2.161 1.00 0.00 C ATOM 65 C LEU A 5 -5.443 -0.505 -1.010 1.00 0.00 C ATOM 66 O LEU A 5 -6.203 -1.473 -1.102 1.00 0.00 O ATOM 67 CB LEU A 5 -4.118 0.410 -3.052 1.00 0.00 C ATOM 68 CG LEU A 5 -3.689 1.469 -4.131 1.00 0.00 C ATOM 69 CD1 LEU A 5 -2.223 1.276 -4.593 1.00 0.00 C ATOM 70 CD2 LEU A 5 -4.621 1.540 -5.370 1.00 0.00 C ATOM 0 H LEU A 5 -4.871 2.610 -1.913 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.271 0.386 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.279 0.311 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.216 -0.542 -3.573 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.781 2.423 -3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.974 2.031 -5.338 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.556 1.377 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.107 0.284 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.250 2.296 -6.062 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.639 0.570 -5.868 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.630 1.803 -5.052 1.00 0.00 H new ATOM 82 N SER A 6 -4.675 -0.231 0.075 1.00 0.00 N ATOM 83 CA SER A 6 -4.923 -0.762 1.426 1.00 0.00 C ATOM 84 C SER A 6 -6.114 -0.053 2.185 1.00 0.00 C ATOM 85 O SER A 6 -6.385 1.109 1.884 1.00 0.00 O ATOM 86 CB SER A 6 -3.622 -0.585 2.225 1.00 0.00 C ATOM 87 OG SER A 6 -3.802 -1.020 3.567 1.00 0.00 O ATOM 0 H SER A 6 -3.856 0.375 0.028 1.00 0.00 H new ATOM 0 HA SER A 6 -5.218 -1.807 1.332 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.819 -1.154 1.756 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.320 0.462 2.213 1.00 0.00 H new ATOM 0 HG SER A 6 -2.966 -1.409 3.900 1.00 0.00 H new ATOM 93 N PHE A 7 -6.849 -0.570 3.208 1.00 0.00 N ATOM 94 CA PHE A 7 -6.840 -1.983 3.694 1.00 0.00 C ATOM 95 C PHE A 7 -7.799 -2.913 2.877 1.00 0.00 C ATOM 96 O PHE A 7 -8.865 -2.441 2.481 1.00 0.00 O ATOM 97 CB PHE A 7 -7.053 -2.159 5.209 1.00 0.00 C ATOM 98 CG PHE A 7 -8.291 -1.497 5.838 1.00 0.00 C ATOM 99 CD1 PHE A 7 -9.512 -2.154 5.866 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.195 -0.206 6.338 1.00 0.00 C ATOM 101 CE1 PHE A 7 -10.620 -1.532 6.407 1.00 0.00 C ATOM 102 CE2 PHE A 7 -9.306 0.410 6.880 1.00 0.00 C ATOM 103 CZ PHE A 7 -10.517 -0.252 6.915 1.00 0.00 C ATOM 0 H PHE A 7 -7.494 0.012 3.742 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.815 -2.305 3.509 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.101 -3.227 5.419 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.170 -1.773 5.719 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.596 -3.153 5.464 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.251 0.317 6.303 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.569 -2.048 6.433 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.227 1.411 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 7 -11.384 0.231 7.340 1.00 0.00 H new ATOM 113 N ARG A 8 -7.597 -4.230 2.594 1.00 0.00 N ATOM 114 CA ARG A 8 -6.469 -5.092 3.034 1.00 0.00 C ATOM 115 C ARG A 8 -5.356 -5.071 1.975 1.00 0.00 C ATOM 116 O ARG A 8 -5.317 -5.849 1.016 1.00 0.00 O ATOM 117 CB ARG A 8 -6.981 -6.513 3.444 1.00 0.00 C ATOM 118 CG ARG A 8 -7.433 -6.692 4.924 1.00 0.00 C ATOM 119 CD ARG A 8 -8.767 -6.026 5.364 1.00 0.00 C ATOM 120 NE ARG A 8 -8.746 -5.565 6.779 1.00 0.00 N ATOM 121 CZ ARG A 8 -9.206 -6.245 7.862 1.00 0.00 C ATOM 122 NH1 ARG A 8 -9.750 -7.471 7.851 1.00 0.00 N ATOM 123 NH2 ARG A 8 -9.106 -5.645 9.033 1.00 0.00 N ATOM 0 H ARG A 8 -8.260 -4.748 2.017 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.015 -4.697 3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.820 -6.772 2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.188 -7.233 3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.512 -7.761 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.640 -6.307 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.975 -5.176 4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.583 -6.736 5.231 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.345 -4.644 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.848 -7.978 6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.066 -7.897 8.722 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.698 -4.712 9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.437 -6.114 9.876 1.00 0.00 H new ATOM 137 N ALA A 9 -4.374 -4.217 2.292 1.00 0.00 N ATOM 138 CA ALA A 9 -2.977 -4.683 2.451 1.00 0.00 C ATOM 139 C ALA A 9 -2.400 -3.894 3.641 1.00 0.00 C ATOM 140 O ALA A 9 -1.927 -2.755 3.542 1.00 0.00 O ATOM 141 CB ALA A 9 -2.107 -4.474 1.209 1.00 0.00 C ATOM 0 H ALA A 9 -4.509 -3.217 2.442 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.977 -5.761 2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.099 -4.840 1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.535 -5.021 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.066 -3.412 0.968 1.00 0.00 H new ATOM 147 N ARG A 10 -2.461 -4.565 4.798 1.00 0.00 N ATOM 148 CA ARG A 10 -2.239 -3.969 6.148 1.00 0.00 C ATOM 149 C ARG A 10 -0.707 -3.719 6.316 1.00 0.00 C ATOM 150 O ARG A 10 -0.264 -2.601 6.049 1.00 0.00 O ATOM 151 CB ARG A 10 -2.902 -4.879 7.231 1.00 0.00 C ATOM 152 CG ARG A 10 -4.435 -5.167 7.197 1.00 0.00 C ATOM 153 CD ARG A 10 -4.896 -6.514 7.804 1.00 0.00 C ATOM 154 NE ARG A 10 -4.399 -7.685 7.012 1.00 0.00 N ATOM 155 CZ ARG A 10 -4.993 -8.900 6.891 1.00 0.00 C ATOM 156 NH1 ARG A 10 -6.155 -9.267 7.450 1.00 0.00 N ATOM 157 NH2 ARG A 10 -4.371 -9.801 6.154 1.00 0.00 N ATOM 0 H ARG A 10 -2.670 -5.563 4.837 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.721 -2.999 6.271 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.393 -5.842 7.196 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.680 -4.436 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.946 -4.362 7.725 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.767 -5.128 6.159 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.537 -6.591 8.830 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.985 -6.540 7.845 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.521 -7.556 6.510 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.675 -8.606 8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.519 -10.208 7.298 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.484 -9.569 5.706 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.777 -10.729 6.033 1.00 0.00 H new ATOM 171 N ALA A 11 0.082 -4.795 6.582 1.00 0.00 N ATOM 172 CA ALA A 11 1.542 -4.945 6.306 1.00 0.00 C ATOM 173 C ALA A 11 2.453 -3.670 6.370 1.00 0.00 C ATOM 174 O ALA A 11 3.083 -3.238 5.399 1.00 0.00 O ATOM 175 CB ALA A 11 1.651 -5.733 4.986 1.00 0.00 C ATOM 0 H ALA A 11 -0.304 -5.631 7.020 1.00 0.00 H new ATOM 0 HA ALA A 11 1.977 -5.482 7.149 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.702 -5.874 4.732 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.172 -6.705 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.156 -5.178 4.189 1.00 0.00 H new ATOM 181 N TYR A 12 2.464 -3.061 7.575 1.00 0.00 N ATOM 182 CA TYR A 12 2.476 -1.594 7.867 1.00 0.00 C ATOM 183 C TYR A 12 1.010 -1.251 8.368 1.00 0.00 C ATOM 184 O TYR A 12 0.265 -0.599 7.636 1.00 0.00 O ATOM 185 CB TYR A 12 3.165 -0.596 6.862 1.00 0.00 C ATOM 186 CG TYR A 12 2.333 0.157 5.775 1.00 0.00 C ATOM 187 CD1 TYR A 12 1.587 -0.517 4.808 1.00 0.00 C ATOM 188 CD2 TYR A 12 2.245 1.545 5.825 1.00 0.00 C ATOM 189 CE1 TYR A 12 0.778 0.175 3.928 1.00 0.00 C ATOM 190 CE2 TYR A 12 1.435 2.232 4.941 1.00 0.00 C ATOM 191 CZ TYR A 12 0.709 1.549 3.990 1.00 0.00 C ATOM 192 OH TYR A 12 -0.114 2.233 3.133 1.00 0.00 O ATOM 0 H TYR A 12 2.465 -3.610 8.434 1.00 0.00 H new ATOM 0 HA TYR A 12 3.217 -1.398 8.642 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.668 0.163 7.461 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.941 -1.155 6.339 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.643 -1.594 4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.815 2.091 6.562 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.199 -0.362 3.191 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.371 3.309 4.996 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.878 2.593 3.631 1.00 0.00 H new ATOM 202 N GLY A 13 0.421 -1.600 9.545 1.00 0.00 N ATOM 203 CA GLY A 13 0.972 -2.491 10.594 1.00 0.00 C ATOM 204 C GLY A 13 0.385 -3.871 10.341 1.00 0.00 C ATOM 205 O GLY A 13 0.769 -4.490 9.349 1.00 0.00 O ATOM 0 H GLY A 13 -0.502 -1.245 9.797 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.061 -2.518 10.547 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.704 -2.132 11.588 1.00 0.00 H new ATOM 209 N PHE A 14 -0.504 -4.383 11.221 1.00 0.00 N ATOM 210 CA PHE A 14 -1.086 -5.771 11.069 1.00 0.00 C ATOM 211 C PHE A 14 -2.599 -5.821 11.461 1.00 0.00 C ATOM 212 O PHE A 14 -3.053 -6.700 12.207 1.00 0.00 O ATOM 213 CB PHE A 14 -0.174 -6.848 11.787 1.00 0.00 C ATOM 214 CG PHE A 14 1.354 -6.809 11.489 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.818 -7.171 10.230 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.127 -5.958 12.276 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.894 -6.506 9.686 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.184 -5.282 11.718 1.00 0.00 C ATOM 219 CZ PHE A 14 3.524 -5.508 10.402 1.00 0.00 C ATOM 0 H PHE A 14 -0.842 -3.878 12.040 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.077 -6.041 10.013 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.310 -6.740 12.863 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.544 -7.837 11.516 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.338 -7.968 9.682 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.895 -5.830 13.323 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.245 -6.765 8.698 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.747 -4.575 12.309 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.284 -4.904 9.930 1.00 0.00 H new ATOM 229 N ARG A 15 -3.379 -4.828 10.954 1.00 0.00 N ATOM 230 CA ARG A 15 -4.745 -4.476 11.467 1.00 0.00 C ATOM 231 C ARG A 15 -5.590 -3.824 10.313 1.00 0.00 C ATOM 232 O ARG A 15 -6.596 -4.439 9.942 1.00 0.00 O ATOM 233 CB ARG A 15 -4.830 -3.651 12.815 1.00 0.00 C ATOM 234 CG ARG A 15 -3.815 -3.890 13.981 1.00 0.00 C ATOM 235 CD ARG A 15 -2.549 -3.008 13.970 1.00 0.00 C ATOM 236 NE ARG A 15 -2.799 -1.695 14.631 1.00 0.00 N ATOM 237 CZ ARG A 15 -1.919 -0.973 15.375 1.00 0.00 C ATOM 238 NH1 ARG A 15 -0.639 -1.295 15.612 1.00 0.00 N ATOM 239 NH2 ARG A 15 -2.364 0.148 15.909 1.00 0.00 N ATOM 0 H ARG A 15 -3.082 -4.242 10.174 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.178 -5.429 11.772 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.763 -2.597 12.547 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.827 -3.813 13.224 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.335 -3.732 14.926 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.505 -4.935 13.958 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.737 -3.526 14.481 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.226 -2.845 12.942 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.730 -1.296 14.512 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.247 -2.150 15.218 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.057 -0.684 16.186 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.330 0.438 15.755 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.742 0.725 16.476 1.00 0.00 H new ATOM 253 N GLY A 16 -5.208 -2.628 9.770 1.00 0.00 N ATOM 254 CA GLY A 16 -5.977 -1.907 8.730 1.00 0.00 C ATOM 255 C GLY A 16 -7.083 -1.015 9.370 1.00 0.00 C ATOM 256 O GLY A 16 -8.221 -1.438 9.135 1.00 0.00 O ATOM 0 H GLY A 16 -4.355 -2.144 10.048 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.303 -1.288 8.138 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.433 -2.624 8.047 1.00 0.00 H new ATOM 260 N PRO A 17 -6.898 0.144 10.111 1.00 0.00 N ATOM 261 CA PRO A 17 -5.598 0.786 10.484 1.00 0.00 C ATOM 262 C PRO A 17 -4.894 0.140 11.734 1.00 0.00 C ATOM 263 O PRO A 17 -5.631 -0.289 12.622 1.00 0.00 O ATOM 264 CB PRO A 17 -5.986 2.257 10.677 1.00 0.00 C ATOM 265 CG PRO A 17 -7.441 2.259 11.134 1.00 0.00 C ATOM 266 CD PRO A 17 -8.032 1.026 10.466 1.00 0.00 C ATOM 0 HA PRO A 17 -4.832 0.650 9.721 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.345 2.734 11.418 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.869 2.815 9.748 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.520 2.202 12.220 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.957 3.168 10.824 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.722 0.516 11.138 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.599 1.303 9.577 1.00 0.00 H new ATOM 274 N GLY A 18 -3.563 0.002 11.982 1.00 0.00 N ATOM 275 CA GLY A 18 -2.416 0.592 11.226 1.00 0.00 C ATOM 276 C GLY A 18 -1.020 0.323 11.910 1.00 0.00 C ATOM 277 O GLY A 18 -0.961 -0.715 12.583 1.00 0.00 O ATOM 0 H GLY A 18 -3.238 -0.562 12.767 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.404 0.181 10.216 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.566 1.667 11.131 1.00 0.00 H new ATOM 281 N PRO A 19 0.106 1.134 11.832 1.00 0.00 N ATOM 282 CA PRO A 19 0.270 2.350 10.990 1.00 0.00 C ATOM 283 C PRO A 19 0.816 2.033 9.541 1.00 0.00 C ATOM 284 O PRO A 19 1.836 1.347 9.493 1.00 0.00 O ATOM 285 CB PRO A 19 1.185 3.232 11.833 1.00 0.00 C ATOM 286 CG PRO A 19 2.073 2.283 12.642 1.00 0.00 C ATOM 287 CD PRO A 19 1.216 1.028 12.812 1.00 0.00 C ATOM 0 HA PRO A 19 -0.673 2.846 10.762 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.788 3.883 11.200 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.604 3.877 12.492 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.003 2.063 12.118 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.344 2.714 13.606 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.806 0.129 12.633 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.829 0.958 13.829 1.00 0.00 H new ATOM 295 N GLN A 20 0.325 2.437 8.336 1.00 0.00 N ATOM 296 CA GLN A 20 -0.876 3.291 8.099 1.00 0.00 C ATOM 297 C GLN A 20 -1.686 2.590 7.014 1.00 0.00 C ATOM 298 O GLN A 20 -1.372 2.615 5.822 1.00 0.00 O ATOM 299 CB GLN A 20 -0.500 4.774 7.811 1.00 0.00 C ATOM 300 CG GLN A 20 -0.280 5.644 9.087 1.00 0.00 C ATOM 301 CD GLN A 20 -1.574 6.167 9.753 1.00 0.00 C ATOM 302 OE1 GLN A 20 -1.985 7.303 9.523 1.00 0.00 O ATOM 303 NE2 GLN A 20 -2.242 5.353 10.566 1.00 0.00 N ATOM 0 H GLN A 20 0.776 2.164 7.463 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.497 3.387 8.989 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.410 4.795 7.211 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.289 5.226 7.210 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.275 5.056 9.818 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.345 6.497 8.823 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.890 4.413 10.748 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.106 5.669 11.007 1.00 0.00 H new ATOM 312 N LEU A 21 -2.728 1.909 7.536 1.00 0.00 N ATOM 313 CA LEU A 21 -3.630 0.959 6.816 1.00 0.00 C ATOM 314 C LEU A 21 -2.870 -0.364 6.620 1.00 0.00 C ATOM 315 O LEU A 21 -2.226 -0.652 5.611 1.00 0.00 O ATOM 316 CB LEU A 21 -4.401 1.452 5.536 1.00 0.00 C ATOM 317 CG LEU A 21 -5.071 2.881 5.542 1.00 0.00 C ATOM 318 CD1 LEU A 21 -5.393 3.382 4.120 1.00 0.00 C ATOM 319 CD2 LEU A 21 -6.330 3.040 6.442 1.00 0.00 C ATOM 320 OXT LEU A 21 -2.940 -1.155 7.737 1.00 0.00 O ATOM 0 H LEU A 21 -2.983 2.005 8.519 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.494 0.833 7.469 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.702 1.421 4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.184 0.724 5.324 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.299 3.503 5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.852 4.369 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.473 3.443 3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.082 2.689 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.704 4.061 6.367 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.103 2.345 6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.066 2.825 7.478 1.00 0.00 H new TER 333 LEU A 21