USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 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+ -142:sc= 0.0019 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.882 X(o=-0.88,f=-0.85) USER MOD Single : A 11 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.611 X(o=-0.61,f=-0.36) USER MOD Single : A 18 HIS : no HD1:sc= -2.03 X(o=-2,f=-2.1) USER MOD Single : A 22 ASN : amide:sc= -10! C(o=-10!,f=-3.6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.734 K(o=-0.73,f=-1.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.041 9.662 -3.778 1.00 0.00 N ATOM 2 CA GLY A 1 66.518 10.938 -3.275 1.00 0.00 C ATOM 3 C GLY A 1 66.526 10.984 -1.759 1.00 0.00 C ATOM 4 O GLY A 1 66.953 10.035 -1.102 1.00 0.00 O ATOM 0 H1 GLY A 1 66.590 9.393 -4.619 1.00 0.00 H new ATOM 0 H2 GLY A 1 66.155 8.935 -3.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.036 9.743 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.525 11.121 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 65.885 11.738 -3.659 1.00 0.00 H new ATOM 10 N TRP A 2 66.053 12.095 -1.205 1.00 0.00 N ATOM 11 CA TRP A 2 66.009 12.257 0.245 1.00 0.00 C ATOM 12 C TRP A 2 64.893 11.409 0.847 1.00 0.00 C ATOM 13 O TRP A 2 64.093 10.814 0.125 1.00 0.00 O ATOM 14 CB TRP A 2 65.782 13.727 0.600 1.00 0.00 C ATOM 15 CG TRP A 2 66.788 14.573 -0.113 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.714 14.935 -1.416 1.00 0.00 C ATOM 17 CD2 TRP A 2 68.009 15.168 0.412 1.00 0.00 C ATOM 18 NE1 TRP A 2 67.815 15.716 -1.729 1.00 0.00 N ATOM 19 CE2 TRP A 2 68.645 15.890 -0.639 1.00 0.00 C ATOM 20 CE3 TRP A 2 68.629 15.154 1.687 1.00 0.00 C ATOM 21 CZ2 TRP A 2 69.855 16.577 -0.433 1.00 0.00 C ATOM 22 CZ3 TRP A 2 69.847 15.844 1.900 1.00 0.00 C ATOM 23 CH2 TRP A 2 70.457 16.554 0.842 1.00 0.00 C ATOM 0 H TRP A 2 65.697 12.892 -1.733 1.00 0.00 H new ATOM 0 HA TRP A 2 66.963 11.927 0.656 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.773 14.028 0.319 1.00 0.00 H new ATOM 0 HB3 TRP A 2 65.869 13.870 1.677 1.00 0.00 H new ATOM 0 HD1 TRP A 2 65.925 14.660 -2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 2 67.991 16.114 -2.652 1.00 0.00 H new ATOM 0 HE3 TRP A 2 68.169 14.613 2.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 70.319 17.118 -1.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 70.311 15.827 2.875 1.00 0.00 H new ATOM 0 HH2 TRP A 2 71.385 17.080 1.010 1.00 0.00 H new ATOM 34 N GLY A 3 64.844 11.362 2.175 1.00 0.00 N ATOM 35 CA GLY A 3 63.824 10.590 2.862 1.00 0.00 C ATOM 36 C GLY A 3 62.459 11.239 2.757 1.00 0.00 C ATOM 37 O GLY A 3 61.438 10.609 3.038 1.00 0.00 O ATOM 0 H GLY A 3 65.496 11.848 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 3 63.782 9.586 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.095 10.483 3.912 1.00 0.00 H new ATOM 41 N SER A 4 62.441 12.505 2.350 1.00 0.00 N ATOM 42 CA SER A 4 61.189 13.240 2.207 1.00 0.00 C ATOM 43 C SER A 4 60.443 13.307 3.536 1.00 0.00 C ATOM 44 O SER A 4 60.522 12.389 4.353 1.00 0.00 O ATOM 45 CB SER A 4 60.305 12.570 1.154 1.00 0.00 C ATOM 46 OG SER A 4 61.088 12.268 0.006 1.00 0.00 O ATOM 0 H SER A 4 63.276 13.041 2.114 1.00 0.00 H new ATOM 0 HA SER A 4 61.425 14.256 1.890 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.865 11.658 1.558 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.480 13.229 0.883 1.00 0.00 H new ATOM 0 HG SER A 4 60.525 11.837 -0.670 1.00 0.00 H new ATOM 52 N ILE A 5 59.712 14.404 3.744 1.00 0.00 N ATOM 53 CA ILE A 5 58.941 14.599 4.974 1.00 0.00 C ATOM 54 C ILE A 5 57.478 14.228 4.737 1.00 0.00 C ATOM 55 O ILE A 5 56.766 13.843 5.663 1.00 0.00 O ATOM 56 CB ILE A 5 59.006 16.071 5.451 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.485 16.566 5.487 1.00 0.00 C ATOM 58 CG2 ILE A 5 58.391 16.164 6.856 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.873 17.222 4.153 1.00 0.00 C ATOM 0 H ILE A 5 59.638 15.171 3.076 1.00 0.00 H new ATOM 0 HA ILE A 5 59.376 13.958 5.741 1.00 0.00 H new ATOM 0 HB ILE A 5 58.449 16.702 4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 5 60.615 17.280 6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 5 61.149 15.726 5.691 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.431 17.196 7.203 1.00 0.00 H new ATOM 0 HG22 ILE A 5 57.353 15.833 6.822 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.952 15.529 7.542 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.908 17.560 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.765 16.497 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.222 18.075 3.964 1.00 0.00 H new ATOM 71 N PHE A 6 57.041 14.346 3.483 1.00 0.00 N ATOM 72 CA PHE A 6 55.660 14.023 3.112 1.00 0.00 C ATOM 73 C PHE A 6 55.618 13.397 1.721 1.00 0.00 C ATOM 74 O PHE A 6 54.944 13.901 0.823 1.00 0.00 O ATOM 75 CB PHE A 6 54.805 15.291 3.125 1.00 0.00 C ATOM 76 CG PHE A 6 54.885 15.940 4.490 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.645 17.118 4.675 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.196 15.368 5.581 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.714 17.720 5.950 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.267 15.970 6.856 1.00 0.00 C ATOM 81 CZ PHE A 6 55.026 17.146 7.041 1.00 0.00 C ATOM 0 H PHE A 6 57.622 14.662 2.706 1.00 0.00 H new ATOM 0 HA PHE A 6 55.264 13.311 3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.153 15.985 2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.770 15.047 2.887 1.00 0.00 H new ATOM 0 HD1 PHE A 6 56.173 17.557 3.841 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.614 14.469 5.440 1.00 0.00 H new ATOM 0 HE1 PHE A 6 56.294 18.620 6.091 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.740 15.531 7.690 1.00 0.00 H new ATOM 0 HZ PHE A 6 55.080 17.606 8.017 1.00 0.00 H new ATOM 91 N LYS A 7 56.343 12.296 1.553 1.00 0.00 N ATOM 92 CA LYS A 7 56.385 11.606 0.269 1.00 0.00 C ATOM 93 C LYS A 7 56.780 12.571 -0.847 1.00 0.00 C ATOM 94 O LYS A 7 56.707 12.231 -2.028 1.00 0.00 O ATOM 95 CB LYS A 7 55.013 10.984 -0.039 1.00 0.00 C ATOM 96 CG LYS A 7 54.413 10.382 1.236 1.00 0.00 C ATOM 97 CD LYS A 7 55.395 9.381 1.856 1.00 0.00 C ATOM 98 CE LYS A 7 54.678 8.555 2.927 1.00 0.00 C ATOM 99 NZ LYS A 7 55.681 7.776 3.708 1.00 0.00 N ATOM 0 H LYS A 7 56.907 11.864 2.285 1.00 0.00 H new ATOM 0 HA LYS A 7 57.133 10.815 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.343 11.743 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 7 55.117 10.212 -0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.188 11.174 1.951 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.471 9.884 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.797 8.724 1.084 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.240 9.910 2.296 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.114 9.211 3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.960 7.880 2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.194 7.215 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.200 7.140 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.349 8.429 4.164 1.00 0.00 H new ATOM 113 N HIS A 8 57.196 13.775 -0.466 1.00 0.00 N ATOM 114 CA HIS A 8 57.598 14.782 -1.444 1.00 0.00 C ATOM 115 C HIS A 8 56.545 14.913 -2.541 1.00 0.00 C ATOM 116 O HIS A 8 56.825 15.423 -3.626 1.00 0.00 O ATOM 117 CB HIS A 8 58.941 14.401 -2.069 1.00 0.00 C ATOM 118 CG HIS A 8 59.431 15.531 -2.933 1.00 0.00 C ATOM 119 ND1 HIS A 8 59.932 15.322 -4.208 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.505 16.885 -2.718 1.00 0.00 C ATOM 121 CE1 HIS A 8 60.281 16.522 -4.708 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.041 17.509 -3.840 1.00 0.00 N ATOM 0 H HIS A 8 57.264 14.076 0.506 1.00 0.00 H new ATOM 0 HA HIS A 8 57.696 15.739 -0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 8 59.669 14.184 -1.288 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.833 13.494 -2.664 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.194 17.389 -1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 8 60.704 16.669 -5.691 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.214 18.506 -3.972 1.00 0.00 H new ATOM 130 N GLY A 9 55.332 14.449 -2.249 1.00 0.00 N ATOM 131 CA GLY A 9 54.249 14.517 -3.214 1.00 0.00 C ATOM 132 C GLY A 9 52.896 14.268 -2.575 1.00 0.00 C ATOM 133 O GLY A 9 51.863 14.595 -3.155 1.00 0.00 O ATOM 0 H GLY A 9 55.080 14.025 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.249 15.498 -3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.418 13.781 -4.000 1.00 0.00 H new ATOM 137 N ARG A 10 52.909 13.681 -1.378 1.00 0.00 N ATOM 138 CA ARG A 10 51.673 13.382 -0.658 1.00 0.00 C ATOM 139 C ARG A 10 50.909 12.263 -1.355 1.00 0.00 C ATOM 140 O ARG A 10 49.689 12.326 -1.497 1.00 0.00 O ATOM 141 CB ARG A 10 50.788 14.643 -0.549 1.00 0.00 C ATOM 142 CG ARG A 10 49.774 14.499 0.613 1.00 0.00 C ATOM 143 CD ARG A 10 50.393 14.980 1.933 1.00 0.00 C ATOM 144 NE ARG A 10 50.694 16.436 1.839 1.00 0.00 N ATOM 145 CZ ARG A 10 49.718 17.304 1.813 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.590 17.036 2.410 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.872 18.440 1.191 1.00 0.00 N ATOM 0 H ARG A 10 53.760 13.404 -0.888 1.00 0.00 H new ATOM 0 HA ARG A 10 51.935 13.054 0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.414 15.520 -0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.255 14.802 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.877 15.078 0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.466 13.458 0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.707 14.792 2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.305 14.422 2.144 1.00 0.00 H new ATOM 0 HE ARG A 10 51.662 16.755 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.469 16.148 2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.828 17.714 2.389 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.754 18.651 0.725 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.110 19.118 1.171 1.00 0.00 H new ATOM 161 N HIS A 11 51.639 11.228 -1.780 1.00 0.00 N ATOM 162 CA HIS A 11 51.026 10.081 -2.455 1.00 0.00 C ATOM 163 C HIS A 11 51.607 8.798 -1.927 1.00 0.00 C ATOM 164 O HIS A 11 52.633 8.318 -2.403 1.00 0.00 O ATOM 165 CB HIS A 11 51.224 10.172 -3.969 1.00 0.00 C ATOM 166 CG HIS A 11 50.505 11.384 -4.494 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.131 11.408 -4.675 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.957 12.622 -4.881 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.806 12.624 -5.150 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.881 13.403 -5.295 1.00 0.00 N ATOM 0 H HIS A 11 52.651 11.161 -1.669 1.00 0.00 H new ATOM 0 HA HIS A 11 49.955 10.093 -2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.286 10.235 -4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.843 9.272 -4.452 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.989 12.941 -4.866 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.798 12.933 -5.385 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.908 14.364 -5.636 1.00 0.00 H new ATOM 178 N ALA A 12 50.909 8.290 -0.908 1.00 0.00 N ATOM 179 CA ALA A 12 51.235 7.062 -0.166 1.00 0.00 C ATOM 180 C ALA A 12 50.973 7.383 1.266 1.00 0.00 C ATOM 181 O ALA A 12 50.341 6.636 2.007 1.00 0.00 O ATOM 182 CB ALA A 12 52.627 6.796 -0.243 1.00 0.00 C ATOM 0 H ALA A 12 50.063 8.741 -0.560 1.00 0.00 H new ATOM 0 HA ALA A 12 50.665 6.220 -0.559 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.854 5.885 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.916 6.669 -1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.181 7.630 0.188 1.00 0.00 H new ATOM 188 N ALA A 13 51.235 8.679 1.543 1.00 0.00 N ATOM 189 CA ALA A 13 50.712 9.200 2.749 1.00 0.00 C ATOM 190 C ALA A 13 49.244 8.992 2.371 1.00 0.00 C ATOM 191 O ALA A 13 48.297 9.230 3.120 1.00 0.00 O ATOM 192 CB ALA A 13 51.059 10.671 2.937 1.00 0.00 C ATOM 0 H ALA A 13 51.776 9.322 0.965 1.00 0.00 H new ATOM 0 HA ALA A 13 51.058 8.758 3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.636 11.027 3.876 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.142 10.789 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.647 11.250 2.111 1.00 0.00 H new ATOM 198 N LYS A 14 49.168 8.435 1.099 1.00 0.00 N ATOM 199 CA LYS A 14 47.927 8.038 0.441 1.00 0.00 C ATOM 200 C LYS A 14 47.854 6.536 0.222 1.00 0.00 C ATOM 201 O LYS A 14 48.677 5.786 0.704 1.00 0.00 O ATOM 202 CB LYS A 14 47.986 8.657 -0.936 1.00 0.00 C ATOM 203 CG LYS A 14 46.620 8.653 -1.677 1.00 0.00 C ATOM 204 CD LYS A 14 46.447 9.946 -2.488 1.00 0.00 C ATOM 205 CE LYS A 14 45.107 9.913 -3.224 1.00 0.00 C ATOM 206 NZ LYS A 14 45.016 11.083 -4.142 1.00 0.00 N ATOM 0 H LYS A 14 49.995 8.263 0.527 1.00 0.00 H new ATOM 0 HA LYS A 14 47.078 8.347 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.340 9.684 -0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.718 8.117 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.561 7.790 -2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.808 8.557 -0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.489 10.811 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.264 10.051 -3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.013 8.986 -3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.286 9.934 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.105 11.061 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.088 11.963 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.792 11.043 -4.833 1.00 0.00 H new ATOM 220 N HIS A 15 46.861 6.142 -0.579 1.00 0.00 N ATOM 221 CA HIS A 15 46.639 4.749 -0.961 1.00 0.00 C ATOM 222 C HIS A 15 47.022 3.792 0.150 1.00 0.00 C ATOM 223 O HIS A 15 47.287 2.622 -0.111 1.00 0.00 O ATOM 224 CB HIS A 15 47.458 4.422 -2.210 1.00 0.00 C ATOM 225 CG HIS A 15 47.054 5.338 -3.331 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.740 5.444 -3.762 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.778 6.197 -4.120 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.714 6.337 -4.767 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.930 6.827 -5.027 1.00 0.00 N ATOM 0 H HIS A 15 46.183 6.788 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 15 45.575 4.627 -1.162 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.522 4.535 -2.000 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.299 3.383 -2.500 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.843 6.359 -4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.819 6.624 -5.299 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.182 7.514 -5.737 1.00 0.00 H new ATOM 237 N ILE A 16 47.052 4.307 1.378 1.00 0.00 N ATOM 238 CA ILE A 16 47.413 3.524 2.536 1.00 0.00 C ATOM 239 C ILE A 16 47.594 4.423 3.704 1.00 0.00 C ATOM 240 O ILE A 16 47.141 4.155 4.813 1.00 0.00 O ATOM 241 CB ILE A 16 48.676 2.645 2.291 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.189 2.052 3.626 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.808 3.479 1.630 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.268 0.969 3.382 1.00 0.00 C ATOM 0 H ILE A 16 46.825 5.279 1.588 1.00 0.00 H new ATOM 0 HA ILE A 16 46.600 2.828 2.742 1.00 0.00 H new ATOM 0 HB ILE A 16 48.394 1.834 1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.603 2.848 4.245 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.355 1.620 4.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.680 2.845 1.468 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.461 3.870 0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.078 4.308 2.284 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.608 0.572 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.845 0.162 2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.112 1.409 2.851 1.00 0.00 H new ATOM 256 N GLY A 17 48.153 5.532 3.409 1.00 0.00 N ATOM 257 CA GLY A 17 48.285 6.561 4.389 1.00 0.00 C ATOM 258 C GLY A 17 46.963 7.282 4.372 1.00 0.00 C ATOM 259 O GLY A 17 46.645 8.073 5.260 1.00 0.00 O ATOM 0 H GLY A 17 48.533 5.761 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.495 6.144 5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.106 7.235 4.146 1.00 0.00 H new ATOM 263 N HIS A 18 46.160 6.952 3.327 1.00 0.00 N ATOM 264 CA HIS A 18 44.822 7.530 3.182 1.00 0.00 C ATOM 265 C HIS A 18 43.790 6.627 3.860 1.00 0.00 C ATOM 266 O HIS A 18 42.826 7.125 4.441 1.00 0.00 O ATOM 267 CB HIS A 18 44.456 7.713 1.680 1.00 0.00 C ATOM 268 CG HIS A 18 44.581 9.164 1.265 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.860 9.690 0.205 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.335 10.204 1.757 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.189 10.989 0.093 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.084 11.355 1.014 1.00 0.00 N ATOM 0 H HIS A 18 46.421 6.298 2.589 1.00 0.00 H new ATOM 0 HA HIS A 18 44.818 8.510 3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.112 7.097 1.064 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.437 7.367 1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.017 10.138 2.592 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.779 11.655 -0.651 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.495 12.279 1.145 1.00 0.00 H new ATOM 280 N ALA A 19 43.968 5.296 3.784 1.00 0.00 N ATOM 281 CA ALA A 19 42.975 4.404 4.417 1.00 0.00 C ATOM 282 C ALA A 19 43.566 3.062 4.824 1.00 0.00 C ATOM 283 O ALA A 19 42.849 2.066 4.921 1.00 0.00 O ATOM 284 CB ALA A 19 41.807 4.176 3.469 1.00 0.00 C ATOM 0 H ALA A 19 44.746 4.831 3.317 1.00 0.00 H new ATOM 0 HA ALA A 19 42.635 4.900 5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.078 3.517 3.941 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.336 5.131 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.169 3.716 2.550 1.00 0.00 H new ATOM 290 N ALA A 20 44.862 3.036 5.077 1.00 0.00 N ATOM 291 CA ALA A 20 45.516 1.800 5.489 1.00 0.00 C ATOM 292 C ALA A 20 45.286 0.684 4.469 1.00 0.00 C ATOM 293 O ALA A 20 45.760 -0.437 4.658 1.00 0.00 O ATOM 294 CB ALA A 20 44.978 1.371 6.847 1.00 0.00 C ATOM 0 H ALA A 20 45.480 3.845 5.007 1.00 0.00 H new ATOM 0 HA ALA A 20 46.588 1.984 5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.466 0.447 7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.179 2.151 7.581 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.903 1.207 6.777 1.00 0.00 H new ATOM 300 N VAL A 21 44.554 0.986 3.391 1.00 0.00 N ATOM 301 CA VAL A 21 44.264 -0.012 2.358 1.00 0.00 C ATOM 302 C VAL A 21 44.070 0.655 0.998 1.00 0.00 C ATOM 303 O VAL A 21 44.324 0.039 -0.037 1.00 0.00 O ATOM 304 CB VAL A 21 42.976 -0.801 2.688 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.772 -1.905 1.645 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.092 -1.432 4.081 1.00 0.00 C ATOM 0 H VAL A 21 44.154 1.907 3.212 1.00 0.00 H new ATOM 0 HA VAL A 21 45.116 -0.691 2.327 1.00 0.00 H new ATOM 0 HB VAL A 21 42.126 -0.119 2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.864 -2.462 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.680 -1.458 0.655 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.626 -2.582 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.181 -1.986 4.306 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.944 -2.111 4.103 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.233 -0.648 4.825 1.00 0.00 H new ATOM 316 N ASN A 22 43.614 1.907 1.000 1.00 0.00 N ATOM 317 CA ASN A 22 43.388 2.623 -0.255 1.00 0.00 C ATOM 318 C ASN A 22 42.892 4.047 0.010 1.00 0.00 C ATOM 319 O ASN A 22 43.683 4.981 0.130 1.00 0.00 O ATOM 320 CB ASN A 22 42.364 1.862 -1.116 1.00 0.00 C ATOM 321 CG ASN A 22 41.236 1.333 -0.228 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.459 0.498 -0.647 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.111 1.785 0.989 1.00 0.00 N ATOM 0 H ASN A 22 43.397 2.440 1.842 1.00 0.00 H new ATOM 0 HA ASN A 22 44.335 2.684 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.957 2.521 -1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.852 1.035 -1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.362 1.438 1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.762 2.486 1.342 1.00 0.00 H new ATOM 330 N HIS A 23 41.574 4.208 0.097 1.00 0.00 N ATOM 331 CA HIS A 23 40.991 5.523 0.340 1.00 0.00 C ATOM 332 C HIS A 23 39.519 5.400 0.725 1.00 0.00 C ATOM 333 O HIS A 23 38.661 6.067 0.146 1.00 0.00 O ATOM 334 CB HIS A 23 41.118 6.385 -0.918 1.00 0.00 C ATOM 335 CG HIS A 23 40.721 7.802 -0.604 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.589 8.261 0.697 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.426 8.873 -1.411 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.230 9.557 0.636 1.00 0.00 C ATOM 339 NE2 HIS A 23 40.117 9.979 -0.626 1.00 0.00 N ATOM 0 H HIS A 23 40.896 3.452 0.004 1.00 0.00 H new ATOM 0 HA HIS A 23 41.530 5.991 1.164 1.00 0.00 H new ATOM 0 HB2 HIS A 23 42.143 6.358 -1.287 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.483 5.986 -1.709 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.433 8.859 -2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.055 10.179 1.501 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.859 10.913 -0.946 1.00 0.00 H new ATOM 347 N TYR A 24 39.231 4.546 1.703 1.00 0.00 N ATOM 348 CA TYR A 24 37.856 4.348 2.151 1.00 0.00 C ATOM 349 C TYR A 24 37.387 5.537 2.986 1.00 0.00 C ATOM 350 O TYR A 24 36.190 5.712 3.214 1.00 0.00 O ATOM 351 CB TYR A 24 37.752 3.066 2.981 1.00 0.00 C ATOM 352 CG TYR A 24 36.296 2.731 3.218 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.587 1.961 2.270 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.646 3.190 4.383 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.228 1.649 2.490 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.286 2.878 4.603 1.00 0.00 C ATOM 357 CZ TYR A 24 33.575 2.108 3.656 1.00 0.00 C ATOM 358 OH TYR A 24 32.215 1.928 3.798 1.00 0.00 O ATOM 0 H TYR A 24 39.925 3.984 2.197 1.00 0.00 H new ATOM 0 HA TYR A 24 37.218 4.261 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.245 2.244 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.266 3.195 3.934 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.084 1.611 1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.188 3.780 5.107 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.686 1.058 1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.790 3.228 5.496 1.00 0.00 H new ATOM 0 HH TYR A 24 31.924 2.300 4.657 1.00 0.00 H new ATOM 368 N LEU A 25 38.337 6.352 3.437 1.00 0.00 N ATOM 369 CA LEU A 25 38.006 7.522 4.245 1.00 0.00 C ATOM 370 C LEU A 25 39.193 8.482 4.308 1.00 0.00 C ATOM 371 O LEU A 25 39.057 9.674 4.030 1.00 0.00 O ATOM 372 CB LEU A 25 37.590 7.089 5.664 1.00 0.00 C ATOM 373 CG LEU A 25 38.469 5.926 6.153 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.950 6.342 6.160 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.035 5.540 7.572 1.00 0.00 C ATOM 0 H LEU A 25 39.333 6.226 3.259 1.00 0.00 H new ATOM 0 HA LEU A 25 37.168 8.040 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.679 7.933 6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.543 6.787 5.666 1.00 0.00 H new ATOM 0 HG LEU A 25 38.350 5.076 5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.560 5.509 6.508 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.255 6.618 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.085 7.194 6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.652 4.716 7.930 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.155 6.397 8.235 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.989 5.233 7.562 1.00 0.00 H new TER 387 LEU A 25