USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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+ 143:sc= 0.003 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 29:sc= 0.47 USER MOD Single : A 3 MET CE :methyl 165:sc= 0 (180deg=-0.237) USER MOD Single : A 4 LYS NZ :NH3+ 139:sc= -0.125 (180deg=-1.2) USER MOD Single : A 6 SER OG : rot 52:sc= 0.439 USER MOD Single : A 12 TYR OH : rot 18:sc= 1.29 USER MOD Single : A 20 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.632 6.826 -0.771 1.00 0.00 N ATOM 2 CA SER A 1 -0.825 6.814 0.464 1.00 0.00 C ATOM 3 C SER A 1 -1.750 6.848 1.697 1.00 0.00 C ATOM 4 O SER A 1 -2.683 7.656 1.759 1.00 0.00 O ATOM 5 CB SER A 1 0.105 8.031 0.471 1.00 0.00 C ATOM 6 OG SER A 1 0.966 7.986 1.601 1.00 0.00 O ATOM 0 H1 SER A 1 -1.151 7.398 -1.494 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.748 5.853 -1.119 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.567 7.236 -0.571 1.00 0.00 H new ATOM 0 HA SER A 1 -0.228 5.902 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.696 8.051 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.484 8.948 0.490 1.00 0.00 H new ATOM 0 HG SER A 1 1.557 8.768 1.594 1.00 0.00 H new ATOM 13 N SER A 2 -1.454 5.974 2.696 1.00 0.00 N ATOM 14 CA SER A 2 -2.197 5.800 3.988 1.00 0.00 C ATOM 15 C SER A 2 -3.743 5.647 3.861 1.00 0.00 C ATOM 16 O SER A 2 -4.410 6.606 3.462 1.00 0.00 O ATOM 17 CB SER A 2 -1.844 6.892 5.021 1.00 0.00 C ATOM 18 OG SER A 2 -2.237 8.162 4.522 1.00 0.00 O ATOM 0 H SER A 2 -0.657 5.341 2.626 1.00 0.00 H new ATOM 0 HA SER A 2 -1.841 4.836 4.352 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.347 6.689 5.966 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.773 6.884 5.222 1.00 0.00 H new ATOM 0 HG SER A 2 -3.005 8.055 3.923 1.00 0.00 H new ATOM 24 N MET A 3 -4.293 4.445 4.205 1.00 0.00 N ATOM 25 CA MET A 3 -5.755 4.119 4.324 1.00 0.00 C ATOM 26 C MET A 3 -6.652 4.616 3.132 1.00 0.00 C ATOM 27 O MET A 3 -6.789 5.819 2.897 1.00 0.00 O ATOM 28 CB MET A 3 -6.231 4.505 5.767 1.00 0.00 C ATOM 29 CG MET A 3 -7.686 4.241 6.201 1.00 0.00 C ATOM 30 SD MET A 3 -8.131 2.508 6.003 1.00 0.00 S ATOM 31 CE MET A 3 -9.882 2.607 6.424 1.00 0.00 C ATOM 0 H MET A 3 -3.706 3.638 4.417 1.00 0.00 H new ATOM 0 HA MET A 3 -5.891 3.044 4.209 1.00 0.00 H new ATOM 0 HB2 MET A 3 -5.584 3.982 6.471 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.044 5.571 5.894 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.814 4.534 7.243 1.00 0.00 H new ATOM 0 HG3 MET A 3 -8.361 4.861 5.610 1.00 0.00 H new ATOM 0 HE1 MET A 3 -10.385 1.694 6.105 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.991 2.723 7.502 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.330 3.463 5.920 1.00 0.00 H new ATOM 41 N LYS A 4 -7.304 3.640 2.455 1.00 0.00 N ATOM 42 CA LYS A 4 -8.312 3.823 1.363 1.00 0.00 C ATOM 43 C LYS A 4 -7.637 4.402 0.052 1.00 0.00 C ATOM 44 O LYS A 4 -7.568 5.626 -0.072 1.00 0.00 O ATOM 45 CB LYS A 4 -9.671 4.499 1.747 1.00 0.00 C ATOM 46 CG LYS A 4 -10.595 3.768 2.768 1.00 0.00 C ATOM 47 CD LYS A 4 -11.413 2.541 2.277 1.00 0.00 C ATOM 48 CE LYS A 4 -10.744 1.158 2.436 1.00 0.00 C ATOM 49 NZ LYS A 4 -11.665 0.111 1.959 1.00 0.00 N ATOM 0 H LYS A 4 -7.139 2.654 2.659 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.658 2.813 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.449 5.488 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.240 4.647 0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.975 3.441 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.299 4.501 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.361 2.525 2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.648 2.687 1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.813 1.125 1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.488 0.984 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.132 -0.601 1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.125 -0.344 2.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.389 0.538 1.346 1.00 0.00 H new ATOM 63 N LEU A 5 -7.086 3.671 -0.970 1.00 0.00 N ATOM 64 CA LEU A 5 -6.929 2.189 -1.030 1.00 0.00 C ATOM 65 C LEU A 5 -5.670 1.844 -1.848 1.00 0.00 C ATOM 66 O LEU A 5 -5.665 1.911 -3.084 1.00 0.00 O ATOM 67 CB LEU A 5 -8.208 1.450 -1.568 1.00 0.00 C ATOM 68 CG LEU A 5 -8.418 -0.045 -1.122 1.00 0.00 C ATOM 69 CD1 LEU A 5 -9.909 -0.469 -1.094 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.607 -1.084 -1.951 1.00 0.00 C ATOM 0 H LEU A 5 -6.725 4.125 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.805 1.822 -0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.083 2.021 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.180 1.476 -2.657 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.026 -0.056 -0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.985 -1.510 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.454 0.163 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.337 -0.359 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.811 -2.087 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.900 -1.021 -2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.542 -0.872 -1.858 1.00 0.00 H new ATOM 82 N SER A 6 -4.612 1.430 -1.119 1.00 0.00 N ATOM 83 CA SER A 6 -3.589 0.463 -1.611 1.00 0.00 C ATOM 84 C SER A 6 -2.911 -0.217 -0.341 1.00 0.00 C ATOM 85 O SER A 6 -1.689 -0.125 -0.192 1.00 0.00 O ATOM 86 CB SER A 6 -2.587 1.111 -2.608 1.00 0.00 C ATOM 87 OG SER A 6 -1.760 2.038 -1.920 1.00 0.00 O ATOM 0 H SER A 6 -4.436 1.754 -0.168 1.00 0.00 H new ATOM 0 HA SER A 6 -4.060 -0.319 -2.207 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.975 0.340 -3.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.129 1.616 -3.407 1.00 0.00 H new ATOM 0 HG SER A 6 -1.364 1.604 -1.135 1.00 0.00 H new ATOM 93 N PHE A 7 -3.496 -0.915 0.677 1.00 0.00 N ATOM 94 CA PHE A 7 -4.929 -1.310 0.824 1.00 0.00 C ATOM 95 C PHE A 7 -5.623 -0.730 2.095 1.00 0.00 C ATOM 96 O PHE A 7 -4.962 -0.205 2.992 1.00 0.00 O ATOM 97 CB PHE A 7 -4.922 -2.867 0.747 1.00 0.00 C ATOM 98 CG PHE A 7 -4.418 -3.790 1.903 1.00 0.00 C ATOM 99 CD1 PHE A 7 -3.505 -3.387 2.875 1.00 0.00 C ATOM 100 CD2 PHE A 7 -4.883 -5.101 1.942 1.00 0.00 C ATOM 101 CE1 PHE A 7 -3.022 -4.283 3.803 1.00 0.00 C ATOM 102 CE2 PHE A 7 -4.410 -5.991 2.886 1.00 0.00 C ATOM 103 CZ PHE A 7 -3.470 -5.586 3.809 1.00 0.00 C ATOM 0 H PHE A 7 -2.941 -1.238 1.469 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.544 -0.880 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.949 -3.168 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.332 -3.127 -0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.172 -2.360 2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.623 -5.426 1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.289 -3.963 4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.777 -7.006 2.901 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.086 -6.288 4.535 1.00 0.00 H new ATOM 113 N ARG A 8 -6.965 -0.895 2.204 1.00 0.00 N ATOM 114 CA ARG A 8 -7.764 -0.837 3.479 1.00 0.00 C ATOM 115 C ARG A 8 -7.095 -0.955 4.893 1.00 0.00 C ATOM 116 O ARG A 8 -7.524 -0.273 5.827 1.00 0.00 O ATOM 117 CB ARG A 8 -8.970 -1.829 3.387 1.00 0.00 C ATOM 118 CG ARG A 8 -8.708 -3.362 3.215 1.00 0.00 C ATOM 119 CD ARG A 8 -8.734 -3.852 1.758 1.00 0.00 C ATOM 120 NE ARG A 8 -8.276 -5.263 1.651 1.00 0.00 N ATOM 121 CZ ARG A 8 -9.048 -6.358 1.420 1.00 0.00 C ATOM 122 NH1 ARG A 8 -10.378 -6.365 1.252 1.00 0.00 N ATOM 123 NH2 ARG A 8 -8.430 -7.523 1.355 1.00 0.00 N ATOM 0 H ARG A 8 -7.550 -1.078 1.389 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.027 0.221 3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.565 -1.701 4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.590 -1.510 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.738 -3.603 3.649 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.457 -3.912 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.746 -3.765 1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.096 -3.214 1.147 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.275 -5.427 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.902 -5.491 1.293 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.866 -7.245 1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.418 -7.571 1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.964 -8.375 1.184 1.00 0.00 H new ATOM 137 N ALA A 9 -6.160 -1.919 5.039 1.00 0.00 N ATOM 138 CA ALA A 9 -5.790 -2.600 6.295 1.00 0.00 C ATOM 139 C ALA A 9 -6.732 -2.569 7.544 1.00 0.00 C ATOM 140 O ALA A 9 -6.575 -1.838 8.525 1.00 0.00 O ATOM 141 CB ALA A 9 -4.365 -2.179 6.627 1.00 0.00 C ATOM 0 H ALA A 9 -5.618 -2.258 4.245 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.906 -3.659 6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.049 -2.661 7.552 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.699 -2.477 5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.325 -1.097 6.750 1.00 0.00 H new ATOM 147 N ARG A 10 -7.698 -3.493 7.517 1.00 0.00 N ATOM 148 CA ARG A 10 -7.798 -4.626 8.493 1.00 0.00 C ATOM 149 C ARG A 10 -7.622 -4.313 10.009 1.00 0.00 C ATOM 150 O ARG A 10 -8.598 -4.448 10.756 1.00 0.00 O ATOM 151 CB ARG A 10 -6.962 -5.900 8.049 1.00 0.00 C ATOM 152 CG ARG A 10 -7.032 -6.497 6.610 1.00 0.00 C ATOM 153 CD ARG A 10 -8.366 -7.089 6.085 1.00 0.00 C ATOM 154 NE ARG A 10 -9.427 -6.049 5.968 1.00 0.00 N ATOM 155 CZ ARG A 10 -10.546 -6.103 5.203 1.00 0.00 C ATOM 156 NH1 ARG A 10 -10.880 -7.095 4.366 1.00 0.00 N ATOM 157 NH2 ARG A 10 -11.381 -5.084 5.289 1.00 0.00 N ATOM 0 H ARG A 10 -8.444 -3.492 6.822 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.861 -4.858 8.430 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.914 -5.665 8.237 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.235 -6.704 8.732 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.730 -5.712 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.280 -7.284 6.547 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.200 -7.550 5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.703 -7.878 6.758 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.298 -5.204 6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.267 -7.903 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.748 -7.042 3.832 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.171 -4.303 5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.237 -5.077 4.734 1.00 0.00 H new ATOM 171 N ALA A 11 -6.383 -3.979 10.448 1.00 0.00 N ATOM 172 CA ALA A 11 -5.907 -4.389 11.782 1.00 0.00 C ATOM 173 C ALA A 11 -5.725 -3.166 12.745 1.00 0.00 C ATOM 174 O ALA A 11 -6.597 -3.062 13.608 1.00 0.00 O ATOM 175 CB ALA A 11 -4.696 -5.307 11.561 1.00 0.00 C ATOM 0 H ALA A 11 -5.710 -3.437 9.906 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.645 -4.973 12.332 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.308 -5.637 12.525 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.000 -6.175 10.976 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.919 -4.762 11.025 1.00 0.00 H new ATOM 181 N TYR A 12 -4.789 -2.180 12.804 1.00 0.00 N ATOM 182 CA TYR A 12 -3.534 -2.044 12.008 1.00 0.00 C ATOM 183 C TYR A 12 -2.403 -2.769 12.773 1.00 0.00 C ATOM 184 O TYR A 12 -2.327 -2.636 14.003 1.00 0.00 O ATOM 185 CB TYR A 12 -3.185 -0.553 11.764 1.00 0.00 C ATOM 186 CG TYR A 12 -4.159 0.292 10.888 1.00 0.00 C ATOM 187 CD1 TYR A 12 -4.357 0.015 9.535 1.00 0.00 C ATOM 188 CD2 TYR A 12 -4.839 1.370 11.448 1.00 0.00 C ATOM 189 CE1 TYR A 12 -5.241 0.766 8.784 1.00 0.00 C ATOM 190 CE2 TYR A 12 -5.689 2.139 10.678 1.00 0.00 C ATOM 191 CZ TYR A 12 -5.902 1.829 9.355 1.00 0.00 C ATOM 192 OH TYR A 12 -6.769 2.580 8.608 1.00 0.00 O ATOM 0 H TYR A 12 -4.898 -1.403 13.455 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.665 -2.497 11.025 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.102 -0.066 12.736 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.199 -0.512 11.301 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.814 -0.794 9.070 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.701 1.607 12.493 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.413 0.518 7.747 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.190 2.989 11.117 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.024 2.081 7.804 1.00 0.00 H new ATOM 202 N GLY A 13 -1.542 -3.522 12.052 1.00 0.00 N ATOM 203 CA GLY A 13 -0.496 -4.341 12.708 1.00 0.00 C ATOM 204 C GLY A 13 0.598 -4.905 11.772 1.00 0.00 C ATOM 205 O GLY A 13 0.297 -5.856 11.055 1.00 0.00 O ATOM 0 H GLY A 13 -1.549 -3.580 11.034 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.015 -3.736 13.476 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.979 -5.175 13.216 1.00 0.00 H new ATOM 209 N PHE A 14 1.902 -4.560 11.870 1.00 0.00 N ATOM 210 CA PHE A 14 2.458 -3.305 11.274 1.00 0.00 C ATOM 211 C PHE A 14 3.496 -3.745 10.205 1.00 0.00 C ATOM 212 O PHE A 14 4.642 -4.100 10.505 1.00 0.00 O ATOM 213 CB PHE A 14 3.066 -2.374 12.361 1.00 0.00 C ATOM 214 CG PHE A 14 2.058 -1.662 13.281 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.286 -0.612 12.797 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.795 -2.168 14.546 1.00 0.00 C ATOM 217 CE1 PHE A 14 0.172 -0.202 13.481 1.00 0.00 C ATOM 218 CE2 PHE A 14 0.680 -1.749 15.232 1.00 0.00 C ATOM 219 CZ PHE A 14 -0.152 -0.796 14.680 1.00 0.00 C ATOM 0 H PHE A 14 2.596 -5.128 12.355 1.00 0.00 H new ATOM 0 HA PHE A 14 1.674 -2.709 10.807 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.740 -2.965 12.982 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.672 -1.616 11.864 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.565 -0.118 11.878 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.465 -2.889 14.990 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.450 0.585 13.081 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.455 -2.165 16.203 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.061 -0.515 15.191 1.00 0.00 H new ATOM 229 N ARG A 15 2.990 -3.847 8.957 1.00 0.00 N ATOM 230 CA ARG A 15 3.529 -4.724 7.844 1.00 0.00 C ATOM 231 C ARG A 15 2.745 -4.634 6.481 1.00 0.00 C ATOM 232 O ARG A 15 3.347 -4.927 5.443 1.00 0.00 O ATOM 233 CB ARG A 15 3.703 -6.258 8.188 1.00 0.00 C ATOM 234 CG ARG A 15 2.659 -7.020 9.067 1.00 0.00 C ATOM 235 CD ARG A 15 1.241 -7.256 8.522 1.00 0.00 C ATOM 236 NE ARG A 15 1.200 -8.227 7.388 1.00 0.00 N ATOM 237 CZ ARG A 15 0.613 -9.454 7.372 1.00 0.00 C ATOM 238 NH1 ARG A 15 -0.114 -9.995 8.360 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.770 -10.177 6.279 1.00 0.00 N ATOM 0 H ARG A 15 2.170 -3.314 8.667 1.00 0.00 H new ATOM 0 HA ARG A 15 4.518 -4.279 7.729 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.767 -6.790 7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.670 -6.365 8.680 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.083 -7.995 9.307 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.562 -6.475 10.006 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.605 -7.622 9.328 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.822 -6.305 8.193 1.00 0.00 H new ATOM 0 HE ARG A 15 1.665 -7.937 6.528 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.268 -9.475 9.224 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.513 -10.927 8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.311 -9.808 5.497 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.350 -11.104 6.216 1.00 0.00 H new ATOM 253 N GLY A 16 1.444 -4.291 6.507 1.00 0.00 N ATOM 254 CA GLY A 16 0.467 -4.497 5.419 1.00 0.00 C ATOM 255 C GLY A 16 -0.340 -5.770 5.798 1.00 0.00 C ATOM 256 O GLY A 16 0.006 -6.765 5.151 1.00 0.00 O ATOM 0 H GLY A 16 1.025 -3.843 7.322 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.191 -3.634 5.318 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.972 -4.626 4.462 1.00 0.00 H new ATOM 260 N PRO A 17 -1.324 -5.860 6.781 1.00 0.00 N ATOM 261 CA PRO A 17 -2.001 -4.727 7.492 1.00 0.00 C ATOM 262 C PRO A 17 -1.131 -3.753 8.330 1.00 0.00 C ATOM 263 O PRO A 17 -0.241 -4.224 9.043 1.00 0.00 O ATOM 264 CB PRO A 17 -3.040 -5.417 8.384 1.00 0.00 C ATOM 265 CG PRO A 17 -3.378 -6.701 7.639 1.00 0.00 C ATOM 266 CD PRO A 17 -2.039 -7.127 7.054 1.00 0.00 C ATOM 0 HA PRO A 17 -2.393 -4.050 6.733 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.638 -5.626 9.375 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.923 -4.793 8.523 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.785 -7.459 8.308 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.122 -6.531 6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.483 -7.752 7.753 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.173 -7.710 6.143 1.00 0.00 H new ATOM 274 N GLY A 18 -1.401 -2.436 8.207 1.00 0.00 N ATOM 275 CA GLY A 18 -0.742 -1.379 9.011 1.00 0.00 C ATOM 276 C GLY A 18 0.712 -0.970 8.586 1.00 0.00 C ATOM 277 O GLY A 18 1.315 -1.791 7.892 1.00 0.00 O ATOM 0 H GLY A 18 -2.086 -2.072 7.544 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.369 -0.488 8.979 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.712 -1.711 10.049 1.00 0.00 H new ATOM 281 N PRO A 19 1.348 0.215 8.947 1.00 0.00 N ATOM 282 CA PRO A 19 0.743 1.409 9.615 1.00 0.00 C ATOM 283 C PRO A 19 -0.181 2.142 8.627 1.00 0.00 C ATOM 284 O PRO A 19 0.304 2.577 7.574 1.00 0.00 O ATOM 285 CB PRO A 19 1.950 2.262 10.050 1.00 0.00 C ATOM 286 CG PRO A 19 3.155 1.334 9.958 1.00 0.00 C ATOM 287 CD PRO A 19 2.807 0.409 8.799 1.00 0.00 C ATOM 0 HA PRO A 19 0.118 1.162 10.473 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.072 3.130 9.402 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.820 2.638 11.065 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.074 1.888 9.767 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.305 0.778 10.884 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.058 0.857 7.837 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.347 -0.536 8.862 1.00 0.00 H new ATOM 295 N GLN A 20 -1.508 2.214 8.908 1.00 0.00 N ATOM 296 CA GLN A 20 -2.543 2.806 7.967 1.00 0.00 C ATOM 297 C GLN A 20 -2.865 1.918 6.727 1.00 0.00 C ATOM 298 O GLN A 20 -4.033 1.871 6.333 1.00 0.00 O ATOM 299 CB GLN A 20 -2.374 4.296 7.482 1.00 0.00 C ATOM 300 CG GLN A 20 -1.879 5.353 8.523 1.00 0.00 C ATOM 301 CD GLN A 20 -0.522 6.020 8.210 1.00 0.00 C ATOM 302 OE1 GLN A 20 -0.470 7.164 7.760 1.00 0.00 O ATOM 303 NE2 GLN A 20 0.590 5.324 8.425 1.00 0.00 N ATOM 0 H GLN A 20 -1.906 1.871 9.782 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.381 2.826 8.664 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.675 4.298 6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.336 4.633 7.095 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.635 6.134 8.608 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.809 4.870 9.498 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.534 4.376 8.798 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.499 5.738 8.217 1.00 0.00 H new ATOM 312 N LEU A 21 -1.839 1.291 6.086 1.00 0.00 N ATOM 313 CA LEU A 21 -2.005 0.321 4.969 1.00 0.00 C ATOM 314 C LEU A 21 -0.843 -0.684 4.919 1.00 0.00 C ATOM 315 O LEU A 21 0.261 -0.508 5.437 1.00 0.00 O ATOM 316 CB LEU A 21 -2.298 0.966 3.582 1.00 0.00 C ATOM 317 CG LEU A 21 -1.355 2.022 2.898 1.00 0.00 C ATOM 318 CD1 LEU A 21 -0.024 1.443 2.356 1.00 0.00 C ATOM 319 CD2 LEU A 21 -2.092 2.782 1.772 1.00 0.00 C ATOM 320 OXT LEU A 21 -1.184 -1.800 4.200 1.00 0.00 O ATOM 0 H LEU A 21 -0.862 1.448 6.335 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.916 -0.231 5.201 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.399 0.142 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.278 1.437 3.664 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.084 2.711 3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.562 2.242 1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.541 1.000 3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.237 0.679 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.415 3.505 1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.428 2.074 1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.954 3.304 2.189 1.00 0.00 H new TER 333 LEU A 21