USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 25:sc= 0.748 USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.0344 (180deg=-0.456) USER MOD Single : A 8 HIS : no HD1:sc= -1 K(o=-1,f=-2.7!) USER MOD Single : A 11 HIS : no HD1:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.969 X(o=-0.97,f=-1.4) USER MOD Single : A 18 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-2.7) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.73! C(o=-4.1!,f=-2.7!) USER MOD Single : A 23 HIS : no HD1:sc= -2.96! C(o=-3!,f=-2.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 68.438 12.899 3.986 1.00 0.00 N ATOM 2 CA GLY A 1 68.814 12.425 2.667 1.00 0.00 C ATOM 3 C GLY A 1 67.889 12.955 1.589 1.00 0.00 C ATOM 4 O GLY A 1 68.149 14.000 0.992 1.00 0.00 O ATOM 0 H1 GLY A 1 69.095 12.514 4.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 68.478 13.938 4.006 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.471 12.585 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 1 69.837 12.731 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.798 11.335 2.655 1.00 0.00 H new ATOM 10 N TRP A 2 66.804 12.228 1.339 1.00 0.00 N ATOM 11 CA TRP A 2 65.838 12.635 0.324 1.00 0.00 C ATOM 12 C TRP A 2 64.979 13.788 0.835 1.00 0.00 C ATOM 13 O TRP A 2 64.374 13.697 1.903 1.00 0.00 O ATOM 14 CB TRP A 2 64.943 11.452 -0.049 1.00 0.00 C ATOM 15 CG TRP A 2 65.792 10.326 -0.544 1.00 0.00 C ATOM 16 CD1 TRP A 2 65.988 9.153 0.105 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.562 10.244 -1.779 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.829 8.355 -0.650 1.00 0.00 N ATOM 19 CE2 TRP A 2 67.212 8.977 -1.821 1.00 0.00 C ATOM 20 CE3 TRP A 2 66.760 11.137 -2.863 1.00 0.00 C ATOM 21 CZ2 TRP A 2 68.033 8.608 -2.901 1.00 0.00 C ATOM 22 CZ3 TRP A 2 67.586 10.769 -3.952 1.00 0.00 C ATOM 23 CH2 TRP A 2 68.221 9.506 -3.970 1.00 0.00 C ATOM 0 H TRP A 2 66.573 11.360 1.822 1.00 0.00 H new ATOM 0 HA TRP A 2 66.384 12.968 -0.559 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.364 11.132 0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.229 11.749 -0.817 1.00 0.00 H new ATOM 0 HD1 TRP A 2 65.557 8.884 1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 2 67.130 7.420 -0.375 1.00 0.00 H new ATOM 0 HE3 TRP A 2 66.278 12.103 -2.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 68.516 7.642 -2.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 67.732 11.456 -4.773 1.00 0.00 H new ATOM 0 HH2 TRP A 2 68.850 9.230 -4.803 1.00 0.00 H new ATOM 34 N GLY A 3 64.931 14.871 0.066 1.00 0.00 N ATOM 35 CA GLY A 3 64.149 16.030 0.451 1.00 0.00 C ATOM 36 C GLY A 3 62.659 15.782 0.314 1.00 0.00 C ATOM 37 O GLY A 3 61.843 16.560 0.809 1.00 0.00 O ATOM 0 H GLY A 3 65.423 14.966 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 3 64.379 16.296 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.433 16.881 -0.168 1.00 0.00 H new ATOM 41 N SER A 4 62.303 14.694 -0.365 1.00 0.00 N ATOM 42 CA SER A 4 60.897 14.351 -0.563 1.00 0.00 C ATOM 43 C SER A 4 60.113 15.563 -1.060 1.00 0.00 C ATOM 44 O SER A 4 59.665 16.393 -0.269 1.00 0.00 O ATOM 45 CB SER A 4 60.291 13.850 0.747 1.00 0.00 C ATOM 46 OG SER A 4 60.501 14.820 1.764 1.00 0.00 O ATOM 0 H SER A 4 62.963 14.039 -0.785 1.00 0.00 H new ATOM 0 HA SER A 4 60.838 13.563 -1.314 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.224 13.665 0.620 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.747 12.902 1.033 1.00 0.00 H new ATOM 0 HG SER A 4 60.600 15.705 1.356 1.00 0.00 H new ATOM 52 N ILE A 5 59.951 15.658 -2.376 1.00 0.00 N ATOM 53 CA ILE A 5 59.220 16.772 -2.968 1.00 0.00 C ATOM 54 C ILE A 5 57.756 16.736 -2.538 1.00 0.00 C ATOM 55 O ILE A 5 56.883 16.321 -3.302 1.00 0.00 O ATOM 56 CB ILE A 5 59.291 16.726 -4.510 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.746 16.491 -4.945 1.00 0.00 C ATOM 58 CG2 ILE A 5 58.791 18.055 -5.093 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.834 16.413 -6.474 1.00 0.00 C ATOM 0 H ILE A 5 60.313 14.982 -3.048 1.00 0.00 H new ATOM 0 HA ILE A 5 59.684 17.694 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 5 58.663 15.914 -4.877 1.00 0.00 H new ATOM 0 HG12 ILE A 5 61.378 17.299 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 5 61.121 15.567 -4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.843 18.018 -6.181 1.00 0.00 H new ATOM 0 HG22 ILE A 5 57.759 18.222 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 5 59.415 18.870 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.869 16.246 -6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.217 15.589 -6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.478 17.348 -6.907 1.00 0.00 H new ATOM 71 N PHE A 6 57.496 17.174 -1.309 1.00 0.00 N ATOM 72 CA PHE A 6 56.136 17.191 -0.783 1.00 0.00 C ATOM 73 C PHE A 6 55.455 15.841 -0.991 1.00 0.00 C ATOM 74 O PHE A 6 54.234 15.729 -0.878 1.00 0.00 O ATOM 75 CB PHE A 6 55.321 18.285 -1.475 1.00 0.00 C ATOM 76 CG PHE A 6 55.879 19.640 -1.104 1.00 0.00 C ATOM 77 CD1 PHE A 6 56.847 20.255 -1.926 1.00 0.00 C ATOM 78 CD2 PHE A 6 55.432 20.290 0.066 1.00 0.00 C ATOM 79 CE1 PHE A 6 57.368 21.520 -1.580 1.00 0.00 C ATOM 80 CE2 PHE A 6 55.952 21.556 0.414 1.00 0.00 C ATOM 81 CZ PHE A 6 56.921 22.170 -0.409 1.00 0.00 C ATOM 0 H PHE A 6 58.205 17.520 -0.663 1.00 0.00 H new ATOM 0 HA PHE A 6 56.188 17.395 0.286 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.355 18.150 -2.556 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.275 18.217 -1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 6 57.190 19.757 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.692 19.819 0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 6 58.108 21.991 -2.210 1.00 0.00 H new ATOM 0 HE2 PHE A 6 55.609 22.054 1.309 1.00 0.00 H new ATOM 0 HZ PHE A 6 57.321 23.137 -0.143 1.00 0.00 H new ATOM 91 N LYS A 7 56.248 14.821 -1.295 1.00 0.00 N ATOM 92 CA LYS A 7 55.703 13.487 -1.514 1.00 0.00 C ATOM 93 C LYS A 7 55.132 12.922 -0.217 1.00 0.00 C ATOM 94 O LYS A 7 54.103 12.248 -0.222 1.00 0.00 O ATOM 95 CB LYS A 7 56.795 12.553 -2.042 1.00 0.00 C ATOM 96 CG LYS A 7 56.175 11.206 -2.420 1.00 0.00 C ATOM 97 CD LYS A 7 57.234 10.324 -3.084 1.00 0.00 C ATOM 98 CE LYS A 7 56.568 9.069 -3.654 1.00 0.00 C ATOM 99 NZ LYS A 7 55.714 9.446 -4.817 1.00 0.00 N ATOM 0 H LYS A 7 57.261 14.890 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 7 54.902 13.560 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.281 12.998 -2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.565 12.411 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.781 10.713 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.336 11.358 -3.099 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.736 10.876 -3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.998 10.046 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.327 8.350 -3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.964 8.584 -2.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.579 8.618 -5.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.790 9.778 -4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.177 10.205 -5.356 1.00 0.00 H new ATOM 113 N HIS A 8 55.810 13.204 0.893 1.00 0.00 N ATOM 114 CA HIS A 8 55.368 12.719 2.199 1.00 0.00 C ATOM 115 C HIS A 8 54.258 13.606 2.758 1.00 0.00 C ATOM 116 O HIS A 8 54.377 14.142 3.860 1.00 0.00 O ATOM 117 CB HIS A 8 56.548 12.706 3.172 1.00 0.00 C ATOM 118 CG HIS A 8 57.675 11.905 2.581 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.523 11.155 1.425 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.979 11.727 2.974 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.704 10.565 1.165 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.627 10.881 2.078 1.00 0.00 N ATOM 0 H HIS A 8 56.663 13.763 0.915 1.00 0.00 H new ATOM 0 HA HIS A 8 54.980 11.708 2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 8 56.878 13.725 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 8 56.242 12.275 4.126 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.433 12.175 3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.884 9.915 0.321 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.598 10.569 2.111 1.00 0.00 H new ATOM 130 N GLY A 9 53.176 13.755 1.997 1.00 0.00 N ATOM 131 CA GLY A 9 52.060 14.574 2.435 1.00 0.00 C ATOM 132 C GLY A 9 51.025 14.768 1.343 1.00 0.00 C ATOM 133 O GLY A 9 49.966 15.351 1.578 1.00 0.00 O ATOM 0 H GLY A 9 53.053 13.321 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 9 51.589 14.109 3.301 1.00 0.00 H new ATOM 0 HA3 GLY A 9 52.431 15.547 2.758 1.00 0.00 H new ATOM 137 N ARG A 10 51.334 14.281 0.140 1.00 0.00 N ATOM 138 CA ARG A 10 50.426 14.403 -1.009 1.00 0.00 C ATOM 139 C ARG A 10 49.865 13.038 -1.406 1.00 0.00 C ATOM 140 O ARG A 10 49.107 12.420 -0.659 1.00 0.00 O ATOM 141 CB ARG A 10 51.181 15.029 -2.190 1.00 0.00 C ATOM 142 CG ARG A 10 51.459 16.507 -1.901 1.00 0.00 C ATOM 143 CD ARG A 10 52.279 17.105 -3.045 1.00 0.00 C ATOM 144 NE ARG A 10 51.582 16.856 -4.339 1.00 0.00 N ATOM 145 CZ ARG A 10 51.980 17.464 -5.423 1.00 0.00 C ATOM 146 NH1 ARG A 10 52.183 16.782 -6.516 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.176 18.755 -5.413 1.00 0.00 N ATOM 0 H ARG A 10 52.207 13.797 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 10 49.589 15.044 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.119 14.499 -2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.593 14.931 -3.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.520 17.050 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.999 16.609 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.411 18.176 -2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 10 53.274 16.661 -3.064 1.00 0.00 H new ATOM 0 HE ARG A 10 50.794 16.210 -4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.031 15.773 -6.524 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.494 17.257 -7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.018 19.288 -4.558 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.487 19.230 -6.260 1.00 0.00 H new ATOM 161 N HIS A 11 50.256 12.582 -2.585 1.00 0.00 N ATOM 162 CA HIS A 11 49.819 11.299 -3.111 1.00 0.00 C ATOM 163 C HIS A 11 50.702 10.218 -2.573 1.00 0.00 C ATOM 164 O HIS A 11 51.893 10.436 -2.359 1.00 0.00 O ATOM 165 CB HIS A 11 49.860 11.305 -4.640 1.00 0.00 C ATOM 166 CG HIS A 11 49.082 12.485 -5.155 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.395 13.112 -6.352 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.002 13.164 -4.648 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.521 14.120 -6.522 1.00 0.00 C ATOM 170 NE2 HIS A 11 47.650 14.196 -5.513 1.00 0.00 N ATOM 0 H HIS A 11 50.886 13.091 -3.205 1.00 0.00 H new ATOM 0 HA HIS A 11 48.791 11.116 -2.799 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.892 11.356 -4.987 1.00 0.00 H new ATOM 0 HB3 HIS A 11 49.438 10.379 -5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.502 12.933 -3.719 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.523 14.787 -7.371 1.00 0.00 H new ATOM 0 HE2 HIS A 11 46.890 14.867 -5.400 1.00 0.00 H new ATOM 178 N ALA A 12 50.072 9.072 -2.328 1.00 0.00 N ATOM 179 CA ALA A 12 50.714 7.886 -1.757 1.00 0.00 C ATOM 180 C ALA A 12 51.029 8.131 -0.310 1.00 0.00 C ATOM 181 O ALA A 12 50.797 7.289 0.551 1.00 0.00 O ATOM 182 CB ALA A 12 51.955 7.667 -2.382 1.00 0.00 C ATOM 0 H ALA A 12 49.080 8.937 -2.524 1.00 0.00 H new ATOM 0 HA ALA A 12 50.038 7.041 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.428 6.783 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.802 7.514 -3.450 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.598 8.533 -2.228 1.00 0.00 H new ATOM 188 N ALA A 13 51.323 9.420 -0.023 1.00 0.00 N ATOM 189 CA ALA A 13 51.307 9.797 1.339 1.00 0.00 C ATOM 190 C ALA A 13 49.826 9.489 1.553 1.00 0.00 C ATOM 191 O ALA A 13 49.246 9.591 2.633 1.00 0.00 O ATOM 192 CB ALA A 13 51.625 11.272 1.531 1.00 0.00 C ATOM 0 H ALA A 13 51.556 10.150 -0.696 1.00 0.00 H new ATOM 0 HA ALA A 13 52.023 9.317 2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.601 11.514 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.617 11.485 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.885 11.875 1.004 1.00 0.00 H new ATOM 198 N LYS A 14 49.285 9.010 0.365 1.00 0.00 N ATOM 199 CA LYS A 14 47.903 8.543 0.224 1.00 0.00 C ATOM 200 C LYS A 14 47.833 7.049 -0.070 1.00 0.00 C ATOM 201 O LYS A 14 48.826 6.353 -0.024 1.00 0.00 O ATOM 202 CB LYS A 14 47.345 9.229 -1.005 1.00 0.00 C ATOM 203 CG LYS A 14 45.793 9.161 -1.088 1.00 0.00 C ATOM 204 CD LYS A 14 45.226 10.479 -1.636 1.00 0.00 C ATOM 205 CE LYS A 14 43.727 10.319 -1.897 1.00 0.00 C ATOM 206 NZ LYS A 14 43.188 11.575 -2.491 1.00 0.00 N ATOM 0 H LYS A 14 49.821 8.951 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 14 47.365 8.755 1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.658 10.273 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.771 8.769 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.493 8.334 -1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.378 8.963 -0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.398 11.286 -0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.739 10.753 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.552 9.481 -2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.207 10.092 -0.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.169 11.466 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.342 12.365 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.676 11.772 -3.388 1.00 0.00 H new ATOM 220 N HIS A 15 46.621 6.599 -0.424 1.00 0.00 N ATOM 221 CA HIS A 15 46.353 5.205 -0.792 1.00 0.00 C ATOM 222 C HIS A 15 47.194 4.234 0.013 1.00 0.00 C ATOM 223 O HIS A 15 47.335 3.072 -0.363 1.00 0.00 O ATOM 224 CB HIS A 15 46.631 5.004 -2.282 1.00 0.00 C ATOM 225 CG HIS A 15 46.158 3.639 -2.704 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.035 2.649 -3.118 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.903 3.088 -2.784 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.303 1.563 -3.425 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.998 1.775 -3.239 1.00 0.00 N ATOM 0 H HIS A 15 45.795 7.197 -0.463 1.00 0.00 H new ATOM 0 HA HIS A 15 45.305 5.001 -0.572 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.122 5.772 -2.864 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.698 5.108 -2.481 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.983 3.595 -2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.720 0.632 -3.779 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.235 1.117 -3.396 1.00 0.00 H new ATOM 237 N ILE A 16 47.739 4.721 1.115 1.00 0.00 N ATOM 238 CA ILE A 16 48.560 3.922 1.981 1.00 0.00 C ATOM 239 C ILE A 16 49.095 4.769 3.075 1.00 0.00 C ATOM 240 O ILE A 16 49.024 4.431 4.257 1.00 0.00 O ATOM 241 CB ILE A 16 49.693 3.176 1.217 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.739 2.616 2.223 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.389 4.130 0.208 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.472 1.398 1.633 1.00 0.00 C ATOM 0 H ILE A 16 47.619 5.685 1.427 1.00 0.00 H new ATOM 0 HA ILE A 16 47.936 3.139 2.411 1.00 0.00 H new ATOM 0 HB ILE A 16 49.249 2.347 0.666 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.461 3.393 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.242 2.332 3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.178 3.592 -0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.657 4.494 -0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.821 4.975 0.745 1.00 0.00 H new ATOM 0 HD11 ILE A 16 52.198 1.025 2.356 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.750 0.614 1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.988 1.692 0.719 1.00 0.00 H new ATOM 256 N GLY A 17 49.516 5.901 2.677 1.00 0.00 N ATOM 257 CA GLY A 17 49.950 6.880 3.621 1.00 0.00 C ATOM 258 C GLY A 17 48.686 7.435 4.226 1.00 0.00 C ATOM 259 O GLY A 17 48.702 8.081 5.274 1.00 0.00 O ATOM 0 H GLY A 17 49.575 6.187 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.589 6.435 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.531 7.664 3.136 1.00 0.00 H new ATOM 263 N HIS A 18 47.555 7.125 3.546 1.00 0.00 N ATOM 264 CA HIS A 18 46.235 7.550 4.026 1.00 0.00 C ATOM 265 C HIS A 18 45.633 6.452 4.912 1.00 0.00 C ATOM 266 O HIS A 18 45.145 6.742 6.002 1.00 0.00 O ATOM 267 CB HIS A 18 45.289 7.848 2.830 1.00 0.00 C ATOM 268 CG HIS A 18 45.234 9.333 2.553 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.283 10.182 2.868 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.261 10.129 2.001 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.922 11.426 2.506 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.697 11.451 1.972 1.00 0.00 N ATOM 0 H HIS A 18 47.538 6.590 2.678 1.00 0.00 H new ATOM 0 HA HIS A 18 46.349 8.464 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.638 7.320 1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.288 7.476 3.049 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.168 9.912 3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.303 9.782 1.643 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.546 12.299 2.632 1.00 0.00 H new ATOM 280 N ALA A 19 45.670 5.197 4.439 1.00 0.00 N ATOM 281 CA ALA A 19 45.112 4.079 5.212 1.00 0.00 C ATOM 282 C ALA A 19 45.050 2.814 4.357 1.00 0.00 C ATOM 283 O ALA A 19 44.396 1.841 4.732 1.00 0.00 O ATOM 284 CB ALA A 19 43.700 4.432 5.711 1.00 0.00 C ATOM 0 H ALA A 19 46.074 4.934 3.540 1.00 0.00 H new ATOM 0 HA ALA A 19 45.762 3.896 6.068 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.297 3.596 6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 19 43.749 5.316 6.347 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.053 4.634 4.858 1.00 0.00 H new ATOM 290 N ALA A 20 45.702 2.838 3.202 1.00 0.00 N ATOM 291 CA ALA A 20 45.674 1.685 2.308 1.00 0.00 C ATOM 292 C ALA A 20 44.227 1.372 1.952 1.00 0.00 C ATOM 293 O ALA A 20 43.917 0.333 1.370 1.00 0.00 O ATOM 294 CB ALA A 20 46.328 0.484 2.977 1.00 0.00 C ATOM 0 H ALA A 20 46.249 3.630 2.864 1.00 0.00 H new ATOM 0 HA ALA A 20 46.231 1.912 1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.301 -0.369 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.364 0.722 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.789 0.239 3.892 1.00 0.00 H new ATOM 300 N VAL A 21 43.350 2.301 2.324 1.00 0.00 N ATOM 301 CA VAL A 21 41.917 2.180 2.077 1.00 0.00 C ATOM 302 C VAL A 21 41.344 3.569 1.826 1.00 0.00 C ATOM 303 O VAL A 21 40.181 3.710 1.458 1.00 0.00 O ATOM 304 CB VAL A 21 41.206 1.568 3.302 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.690 1.478 3.045 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.777 0.167 3.568 1.00 0.00 C ATOM 0 H VAL A 21 43.614 3.160 2.806 1.00 0.00 H new ATOM 0 HA VAL A 21 41.760 1.533 1.214 1.00 0.00 H new ATOM 0 HB VAL A 21 41.374 2.202 4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.198 1.045 3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.292 2.476 2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.505 0.849 2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.278 -0.271 4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.612 -0.465 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.846 0.241 3.765 1.00 0.00 H new ATOM 316 N ASN A 22 42.201 4.579 2.047 1.00 0.00 N ATOM 317 CA ASN A 22 41.866 6.007 1.876 1.00 0.00 C ATOM 318 C ASN A 22 41.507 6.628 3.219 1.00 0.00 C ATOM 319 O ASN A 22 41.827 7.786 3.486 1.00 0.00 O ATOM 320 CB ASN A 22 40.706 6.232 0.897 1.00 0.00 C ATOM 321 CG ASN A 22 40.929 5.414 -0.380 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.135 5.024 -0.687 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 39.995 5.127 -1.101 1.00 0.00 N flip ATOM 0 H ASN A 22 43.162 4.427 2.354 1.00 0.00 H new ATOM 0 HA ASN A 22 42.752 6.485 1.459 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.764 5.943 1.364 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.628 7.291 0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.052 5.432 -0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.153 4.580 -1.948 1.00 0.00 H new ATOM 330 N HIS A 23 40.841 5.847 4.059 1.00 0.00 N ATOM 331 CA HIS A 23 40.433 6.317 5.381 1.00 0.00 C ATOM 332 C HIS A 23 40.162 5.134 6.305 1.00 0.00 C ATOM 333 O HIS A 23 39.109 4.502 6.227 1.00 0.00 O ATOM 334 CB HIS A 23 39.168 7.172 5.266 1.00 0.00 C ATOM 335 CG HIS A 23 39.486 8.450 4.539 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.212 9.474 5.127 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.183 8.884 3.272 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.320 10.464 4.223 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.712 10.156 3.075 1.00 0.00 N ATOM 0 H HIS A 23 40.571 4.886 3.851 1.00 0.00 H new ATOM 0 HA HIS A 23 41.241 6.918 5.798 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.393 6.622 4.733 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.776 7.394 6.258 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.620 8.324 2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.836 11.395 4.404 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.649 10.730 2.234 1.00 0.00 H new ATOM 347 N TYR A 24 41.117 4.842 7.182 1.00 0.00 N ATOM 348 CA TYR A 24 40.965 3.734 8.117 1.00 0.00 C ATOM 349 C TYR A 24 39.680 3.889 8.924 1.00 0.00 C ATOM 350 O TYR A 24 39.219 2.942 9.562 1.00 0.00 O ATOM 351 CB TYR A 24 42.165 3.681 9.065 1.00 0.00 C ATOM 352 CG TYR A 24 42.026 2.488 9.985 1.00 0.00 C ATOM 353 CD1 TYR A 24 41.546 2.659 11.302 1.00 0.00 C ATOM 354 CD2 TYR A 24 42.378 1.201 9.524 1.00 0.00 C ATOM 355 CE1 TYR A 24 41.418 1.542 12.157 1.00 0.00 C ATOM 356 CE2 TYR A 24 42.249 0.085 10.379 1.00 0.00 C ATOM 357 CZ TYR A 24 41.769 0.255 11.696 1.00 0.00 C ATOM 358 OH TYR A 24 41.748 -0.817 12.564 1.00 0.00 O ATOM 0 H TYR A 24 41.996 5.352 7.265 1.00 0.00 H new ATOM 0 HA TYR A 24 40.913 2.806 7.548 1.00 0.00 H new ATOM 0 HB2 TYR A 24 43.091 3.608 8.494 1.00 0.00 H new ATOM 0 HB3 TYR A 24 42.222 4.600 9.649 1.00 0.00 H new ATOM 0 HD1 TYR A 24 41.277 3.643 11.655 1.00 0.00 H new ATOM 0 HD2 TYR A 24 42.746 1.070 8.517 1.00 0.00 H new ATOM 0 HE1 TYR A 24 41.051 1.673 13.164 1.00 0.00 H new ATOM 0 HE2 TYR A 24 42.518 -0.900 10.025 1.00 0.00 H new ATOM 0 HH TYR A 24 42.015 -1.630 12.086 1.00 0.00 H new ATOM 368 N LEU A 25 39.105 5.086 8.888 1.00 0.00 N ATOM 369 CA LEU A 25 37.872 5.353 9.618 1.00 0.00 C ATOM 370 C LEU A 25 36.733 4.506 9.050 1.00 0.00 C ATOM 371 O LEU A 25 36.932 3.728 8.119 1.00 0.00 O ATOM 372 CB LEU A 25 37.515 6.847 9.516 1.00 0.00 C ATOM 373 CG LEU A 25 38.379 7.668 10.485 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.867 7.422 10.201 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.059 9.156 10.306 1.00 0.00 C ATOM 0 H LEU A 25 39.470 5.882 8.365 1.00 0.00 H new ATOM 0 HA LEU A 25 38.018 5.092 10.666 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.669 7.196 8.495 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.460 6.992 9.746 1.00 0.00 H new ATOM 0 HG LEU A 25 38.161 7.365 11.509 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.471 8.008 10.893 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.092 6.363 10.330 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.096 7.719 9.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.669 9.744 10.991 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.276 9.454 9.280 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.004 9.330 10.519 1.00 0.00 H new TER 387 LEU A 25