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 Set 1.1: A 22 ASN : amide:sc= -4.43! C(o=-9.9!,f=-5.9!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -5.44! K(o=-9.9!,f=-5.9) USER MOD Set 2.1: A 4 SER OG : rot -22:sc= 0.625 USER MOD Set 2.2: A 7 LYS NZ :NH3+ -108:sc= -2.23! (180deg=-4.64!) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.103 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.71! K(o=-1.7!,f=-0.84) USER MOD Single : A 11 HIS : no HD1:sc= -2 K(o=-2,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.798 K(o=-0.8,f=-2.4!) USER MOD Single : A 18 HIS : no HE2:sc= -2.41! C(o=-2.4!,f=-5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 61.597 20.681 4.424 1.00 0.00 N ATOM 2 CA GLY A 1 61.193 19.364 4.880 1.00 0.00 C ATOM 3 C GLY A 1 60.853 18.443 3.724 1.00 0.00 C ATOM 4 O GLY A 1 60.925 18.839 2.561 1.00 0.00 O ATOM 0 H1 GLY A 1 62.545 20.900 4.791 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.616 20.698 3.384 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.920 21.391 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.995 18.923 5.471 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.328 19.457 5.536 1.00 0.00 H new ATOM 10 N TRP A 2 60.479 17.209 4.047 1.00 0.00 N ATOM 11 CA TRP A 2 60.128 16.235 3.020 1.00 0.00 C ATOM 12 C TRP A 2 61.228 16.157 1.959 1.00 0.00 C ATOM 13 O TRP A 2 62.405 16.006 2.287 1.00 0.00 O ATOM 14 CB TRP A 2 58.795 16.623 2.372 1.00 0.00 C ATOM 15 CG TRP A 2 57.809 16.987 3.435 1.00 0.00 C ATOM 16 CD1 TRP A 2 57.296 18.225 3.628 1.00 0.00 C ATOM 17 CD2 TRP A 2 57.209 16.131 4.450 1.00 0.00 C ATOM 18 NE1 TRP A 2 56.418 18.188 4.699 1.00 0.00 N ATOM 19 CE2 TRP A 2 56.328 16.922 5.241 1.00 0.00 C ATOM 20 CE3 TRP A 2 57.342 14.755 4.765 1.00 0.00 C ATOM 21 CZ2 TRP A 2 55.600 16.367 6.308 1.00 0.00 C ATOM 22 CZ3 TRP A 2 56.610 14.191 5.838 1.00 0.00 C ATOM 23 CH2 TRP A 2 55.742 14.997 6.608 1.00 0.00 C ATOM 0 H TRP A 2 60.411 16.862 5.004 1.00 0.00 H new ATOM 0 HA TRP A 2 60.027 15.254 3.484 1.00 0.00 H new ATOM 0 HB2 TRP A 2 58.940 17.463 1.693 1.00 0.00 H new ATOM 0 HB3 TRP A 2 58.413 15.794 1.776 1.00 0.00 H new ATOM 0 HD1 TRP A 2 57.533 19.100 3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 2 55.902 18.997 5.044 1.00 0.00 H new ATOM 0 HE3 TRP A 2 58.006 14.133 4.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 54.937 16.986 6.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 56.716 13.141 6.068 1.00 0.00 H new ATOM 0 HH2 TRP A 2 55.187 14.563 7.427 1.00 0.00 H new ATOM 34 N GLY A 3 60.839 16.261 0.690 1.00 0.00 N ATOM 35 CA GLY A 3 61.799 16.202 -0.396 1.00 0.00 C ATOM 36 C GLY A 3 61.163 16.549 -1.728 1.00 0.00 C ATOM 37 O GLY A 3 61.748 16.315 -2.786 1.00 0.00 O ATOM 0 H GLY A 3 59.870 16.386 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.619 16.891 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 3 62.229 15.202 -0.448 1.00 0.00 H new ATOM 41 N SER A 4 59.961 17.112 -1.674 1.00 0.00 N ATOM 42 CA SER A 4 59.250 17.492 -2.890 1.00 0.00 C ATOM 43 C SER A 4 58.078 18.411 -2.560 1.00 0.00 C ATOM 44 O SER A 4 57.742 18.608 -1.392 1.00 0.00 O ATOM 45 CB SER A 4 58.735 16.242 -3.604 1.00 0.00 C ATOM 46 OG SER A 4 59.839 15.442 -4.007 1.00 0.00 O ATOM 0 H SER A 4 59.461 17.314 -0.808 1.00 0.00 H new ATOM 0 HA SER A 4 59.942 18.025 -3.543 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.082 15.674 -2.941 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.140 16.525 -4.472 1.00 0.00 H new ATOM 0 HG SER A 4 60.644 15.998 -4.059 1.00 0.00 H new ATOM 52 N ILE A 5 57.460 18.969 -3.595 1.00 0.00 N ATOM 53 CA ILE A 5 56.326 19.866 -3.402 1.00 0.00 C ATOM 54 C ILE A 5 55.114 19.089 -2.896 1.00 0.00 C ATOM 55 O ILE A 5 54.358 19.577 -2.055 1.00 0.00 O ATOM 56 CB ILE A 5 55.954 20.573 -4.722 1.00 0.00 C ATOM 57 CG1 ILE A 5 57.233 21.106 -5.383 1.00 0.00 C ATOM 58 CG2 ILE A 5 54.996 21.737 -4.437 1.00 0.00 C ATOM 59 CD1 ILE A 5 56.888 21.857 -6.676 1.00 0.00 C ATOM 0 H ILE A 5 57.722 18.818 -4.569 1.00 0.00 H new ATOM 0 HA ILE A 5 56.616 20.614 -2.664 1.00 0.00 H new ATOM 0 HB ILE A 5 55.462 19.865 -5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.756 21.771 -4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 5 57.909 20.280 -5.603 1.00 0.00 H new ATOM 0 HG21 ILE A 5 54.737 22.232 -5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 5 54.090 21.356 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 55.479 22.451 -3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 5 57.803 22.230 -7.135 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.385 21.180 -7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 5 56.230 22.695 -6.446 1.00 0.00 H new ATOM 71 N PHE A 6 54.938 17.876 -3.409 1.00 0.00 N ATOM 72 CA PHE A 6 53.817 17.038 -2.997 1.00 0.00 C ATOM 73 C PHE A 6 54.019 15.602 -3.475 1.00 0.00 C ATOM 74 O PHE A 6 53.301 14.692 -3.061 1.00 0.00 O ATOM 75 CB PHE A 6 52.505 17.597 -3.559 1.00 0.00 C ATOM 76 CG PHE A 6 52.508 17.492 -5.069 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.842 18.615 -5.859 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.172 16.269 -5.689 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.841 18.513 -7.267 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.171 16.168 -7.097 1.00 0.00 C ATOM 81 CZ PHE A 6 52.506 17.289 -7.887 1.00 0.00 C ATOM 0 H PHE A 6 55.552 17.453 -4.105 1.00 0.00 H new ATOM 0 HA PHE A 6 53.766 17.040 -1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 6 51.659 17.046 -3.149 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.384 18.638 -3.258 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.098 19.551 -5.386 1.00 0.00 H new ATOM 0 HD2 PHE A 6 51.916 15.410 -5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.097 19.371 -7.870 1.00 0.00 H new ATOM 0 HE2 PHE A 6 51.914 15.232 -7.570 1.00 0.00 H new ATOM 0 HZ PHE A 6 52.506 17.211 -8.964 1.00 0.00 H new ATOM 91 N LYS A 7 55.003 15.409 -4.348 1.00 0.00 N ATOM 92 CA LYS A 7 55.295 14.082 -4.876 1.00 0.00 C ATOM 93 C LYS A 7 55.853 13.183 -3.778 1.00 0.00 C ATOM 94 O LYS A 7 55.951 11.967 -3.945 1.00 0.00 O ATOM 95 CB LYS A 7 56.309 14.187 -6.016 1.00 0.00 C ATOM 96 CG LYS A 7 55.806 15.187 -7.060 1.00 0.00 C ATOM 97 CD LYS A 7 56.664 15.091 -8.328 1.00 0.00 C ATOM 98 CE LYS A 7 58.145 15.318 -7.989 1.00 0.00 C ATOM 99 NZ LYS A 7 58.742 14.048 -7.484 1.00 0.00 N ATOM 0 H LYS A 7 55.608 16.150 -4.703 1.00 0.00 H new ATOM 0 HA LYS A 7 54.369 13.647 -5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.276 14.507 -5.628 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.457 13.210 -6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.763 14.982 -7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.848 16.199 -6.657 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.536 14.112 -8.789 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.333 15.832 -9.056 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.683 15.658 -8.874 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.241 16.101 -7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.912 14.127 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.088 13.260 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 59.643 13.870 -7.972 1.00 0.00 H new ATOM 113 N HIS A 8 56.217 13.795 -2.652 1.00 0.00 N ATOM 114 CA HIS A 8 56.767 13.051 -1.519 1.00 0.00 C ATOM 115 C HIS A 8 56.467 13.788 -0.218 1.00 0.00 C ATOM 116 O HIS A 8 57.297 13.833 0.691 1.00 0.00 O ATOM 117 CB HIS A 8 58.281 12.889 -1.682 1.00 0.00 C ATOM 118 CG HIS A 8 58.799 11.906 -0.666 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.824 10.541 -0.907 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.314 12.074 0.596 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.337 9.947 0.186 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.653 10.835 1.132 1.00 0.00 N ATOM 0 H HIS A 8 56.142 14.801 -2.500 1.00 0.00 H new ATOM 0 HA HIS A 8 56.304 12.065 -1.488 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.513 12.542 -2.689 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.775 13.852 -1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.437 13.023 1.096 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.476 8.881 0.286 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.056 10.646 2.050 1.00 0.00 H new ATOM 130 N GLY A 9 55.269 14.363 -0.138 1.00 0.00 N ATOM 131 CA GLY A 9 54.846 15.099 1.044 1.00 0.00 C ATOM 132 C GLY A 9 53.338 15.079 1.198 1.00 0.00 C ATOM 133 O GLY A 9 52.789 15.671 2.127 1.00 0.00 O ATOM 0 H GLY A 9 54.573 14.331 -0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 9 55.309 14.665 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.193 16.130 0.976 1.00 0.00 H new ATOM 137 N ARG A 10 52.669 14.384 0.278 1.00 0.00 N ATOM 138 CA ARG A 10 51.210 14.273 0.305 1.00 0.00 C ATOM 139 C ARG A 10 50.776 12.944 -0.295 1.00 0.00 C ATOM 140 O ARG A 10 49.586 12.626 -0.329 1.00 0.00 O ATOM 141 CB ARG A 10 50.576 15.422 -0.485 1.00 0.00 C ATOM 142 CG ARG A 10 50.888 16.757 0.197 1.00 0.00 C ATOM 143 CD ARG A 10 50.020 17.860 -0.413 1.00 0.00 C ATOM 144 NE ARG A 10 48.586 17.577 -0.128 1.00 0.00 N ATOM 145 CZ ARG A 10 47.678 18.480 -0.380 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.766 19.210 -1.458 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.683 18.653 0.446 1.00 0.00 N ATOM 0 H ARG A 10 53.114 13.889 -0.495 1.00 0.00 H new ATOM 0 HA ARG A 10 50.878 14.326 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.958 15.427 -1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.497 15.279 -0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.700 16.683 1.268 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.943 17.001 0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.300 18.829 0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.184 17.914 -1.489 1.00 0.00 H new ATOM 0 HE ARG A 10 48.313 16.676 0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.544 19.075 -2.103 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.057 19.916 -1.655 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.615 18.083 1.289 1.00 0.00 H new ATOM 0 HH22 ARG A 10 45.973 19.359 0.249 1.00 0.00 H new ATOM 161 N HIS A 11 51.754 12.166 -0.761 1.00 0.00 N ATOM 162 CA HIS A 11 51.485 10.854 -1.360 1.00 0.00 C ATOM 163 C HIS A 11 52.005 9.759 -0.479 1.00 0.00 C ATOM 164 O HIS A 11 52.999 9.929 0.225 1.00 0.00 O ATOM 165 CB HIS A 11 52.113 10.759 -2.753 1.00 0.00 C ATOM 166 CG HIS A 11 51.628 9.514 -3.447 1.00 0.00 C ATOM 167 ND1 HIS A 11 52.042 8.248 -3.068 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.763 9.329 -4.498 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.433 7.363 -3.879 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.643 7.969 -4.769 1.00 0.00 N ATOM 0 H HIS A 11 52.741 12.420 -0.736 1.00 0.00 H new ATOM 0 HA HIS A 11 50.406 10.738 -1.459 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.852 11.639 -3.341 1.00 0.00 H new ATOM 0 HB3 HIS A 11 53.200 10.741 -2.672 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.254 10.118 -5.032 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.567 6.293 -3.817 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.074 7.529 -5.492 1.00 0.00 H new ATOM 178 N ALA A 12 51.257 8.655 -0.515 1.00 0.00 N ATOM 179 CA ALA A 12 51.500 7.460 0.283 1.00 0.00 C ATOM 180 C ALA A 12 51.172 7.744 1.716 1.00 0.00 C ATOM 181 O ALA A 12 50.548 6.941 2.406 1.00 0.00 O ATOM 182 CB ALA A 12 52.862 7.127 0.260 1.00 0.00 C ATOM 0 H ALA A 12 50.441 8.569 -1.120 1.00 0.00 H new ATOM 0 HA ALA A 12 50.890 6.655 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.028 6.233 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.173 6.937 -0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.445 7.952 0.669 1.00 0.00 H new ATOM 188 N ALA A 13 51.371 9.030 2.074 1.00 0.00 N ATOM 189 CA ALA A 13 50.785 9.461 3.282 1.00 0.00 C ATOM 190 C ALA A 13 49.342 9.234 2.827 1.00 0.00 C ATOM 191 O ALA A 13 48.353 9.478 3.517 1.00 0.00 O ATOM 192 CB ALA A 13 51.077 10.928 3.571 1.00 0.00 C ATOM 0 H ALA A 13 51.907 9.725 1.554 1.00 0.00 H new ATOM 0 HA ALA A 13 51.106 8.975 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.605 11.215 4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.154 11.077 3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.680 11.544 2.764 1.00 0.00 H new ATOM 198 N LYS A 14 49.340 8.670 1.552 1.00 0.00 N ATOM 199 CA LYS A 14 48.134 8.272 0.835 1.00 0.00 C ATOM 200 C LYS A 14 48.135 6.783 0.520 1.00 0.00 C ATOM 201 O LYS A 14 48.964 6.046 1.008 1.00 0.00 O ATOM 202 CB LYS A 14 48.200 8.986 -0.497 1.00 0.00 C ATOM 203 CG LYS A 14 46.841 8.989 -1.256 1.00 0.00 C ATOM 204 CD LYS A 14 46.607 10.347 -1.934 1.00 0.00 C ATOM 205 CE LYS A 14 45.282 10.317 -2.696 1.00 0.00 C ATOM 206 NZ LYS A 14 44.949 11.690 -3.165 1.00 0.00 N ATOM 0 H LYS A 14 50.196 8.495 1.026 1.00 0.00 H new ATOM 0 HA LYS A 14 47.256 8.507 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.521 10.015 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.957 8.510 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.834 8.196 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.029 8.778 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.591 11.140 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.426 10.570 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.354 9.638 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.488 9.938 -2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.048 11.671 -3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.864 12.325 -2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.703 12.034 -3.793 1.00 0.00 H new ATOM 220 N HIS A 15 47.203 6.379 -0.356 1.00 0.00 N ATOM 221 CA HIS A 15 47.086 4.995 -0.814 1.00 0.00 C ATOM 222 C HIS A 15 47.450 4.012 0.283 1.00 0.00 C ATOM 223 O HIS A 15 47.806 2.873 -0.004 1.00 0.00 O ATOM 224 CB HIS A 15 48.009 4.770 -2.015 1.00 0.00 C ATOM 225 CG HIS A 15 47.513 5.566 -3.191 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.262 6.161 -3.207 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.090 5.873 -4.400 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.125 6.789 -4.389 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.210 6.645 -5.154 1.00 0.00 N ATOM 0 H HIS A 15 46.511 7.007 -0.765 1.00 0.00 H new ATOM 0 HA HIS A 15 46.047 4.824 -1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 15 49.027 5.069 -1.765 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.041 3.710 -2.268 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.075 5.563 -4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.245 7.342 -4.683 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.362 7.020 -6.090 1.00 0.00 H new ATOM 237 N ILE A 16 47.359 4.474 1.528 1.00 0.00 N ATOM 238 CA ILE A 16 47.685 3.667 2.679 1.00 0.00 C ATOM 239 C ILE A 16 47.740 4.535 3.886 1.00 0.00 C ATOM 240 O ILE A 16 47.270 4.188 4.962 1.00 0.00 O ATOM 241 CB ILE A 16 49.014 2.866 2.497 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.449 2.242 3.844 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.141 3.796 1.971 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.599 1.225 3.649 1.00 0.00 C ATOM 0 H ILE A 16 47.056 5.421 1.757 1.00 0.00 H new ATOM 0 HA ILE A 16 46.901 2.920 2.801 1.00 0.00 H new ATOM 0 HB ILE A 16 48.839 2.073 1.770 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.770 3.030 4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.597 1.746 4.309 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.060 3.222 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.847 4.217 1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.309 4.603 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.881 0.805 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.268 0.424 2.988 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.459 1.728 3.207 1.00 0.00 H new ATOM 256 N GLY A 17 48.212 5.699 3.665 1.00 0.00 N ATOM 257 CA GLY A 17 48.211 6.686 4.697 1.00 0.00 C ATOM 258 C GLY A 17 46.831 7.288 4.665 1.00 0.00 C ATOM 259 O GLY A 17 46.409 7.988 5.584 1.00 0.00 O ATOM 0 H GLY A 17 48.609 6.004 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.424 6.240 5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.975 7.443 4.519 1.00 0.00 H new ATOM 263 N HIS A 18 46.101 6.955 3.571 1.00 0.00 N ATOM 264 CA HIS A 18 44.718 7.422 3.409 1.00 0.00 C ATOM 265 C HIS A 18 43.747 6.371 3.945 1.00 0.00 C ATOM 266 O HIS A 18 42.721 6.720 4.529 1.00 0.00 O ATOM 267 CB HIS A 18 44.392 7.710 1.933 1.00 0.00 C ATOM 268 CG HIS A 18 42.946 8.112 1.792 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.155 8.427 2.884 1.00 0.00 N ATOM 270 CD2 HIS A 18 42.141 8.264 0.690 1.00 0.00 C ATOM 271 CE1 HIS A 18 40.933 8.750 2.421 1.00 0.00 C ATOM 272 NE2 HIS A 18 40.871 8.667 1.091 1.00 0.00 N ATOM 0 H HIS A 18 46.446 6.376 2.806 1.00 0.00 H new ATOM 0 HA HIS A 18 44.611 8.349 3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.037 8.505 1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.592 6.825 1.329 1.00 0.00 H new ATOM 0 HD1 HIS A 18 42.446 8.416 3.862 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.447 8.096 -0.332 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.104 9.041 3.049 1.00 0.00 H new ATOM 280 N ALA A 19 44.052 5.077 3.747 1.00 0.00 N ATOM 281 CA ALA A 19 43.135 4.026 4.239 1.00 0.00 C ATOM 282 C ALA A 19 43.863 2.754 4.663 1.00 0.00 C ATOM 283 O ALA A 19 43.277 1.672 4.649 1.00 0.00 O ATOM 284 CB ALA A 19 42.109 3.686 3.171 1.00 0.00 C ATOM 0 H ALA A 19 44.889 4.739 3.271 1.00 0.00 H new ATOM 0 HA ALA A 19 42.643 4.431 5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.439 2.911 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.532 4.577 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.619 3.325 2.278 1.00 0.00 H new ATOM 290 N ALA A 20 45.122 2.882 5.052 1.00 0.00 N ATOM 291 CA ALA A 20 45.896 1.725 5.499 1.00 0.00 C ATOM 292 C ALA A 20 46.085 0.704 4.375 1.00 0.00 C ATOM 293 O ALA A 20 46.844 -0.253 4.527 1.00 0.00 O ATOM 294 CB ALA A 20 45.198 1.067 6.688 1.00 0.00 C ATOM 0 H ALA A 20 45.630 3.766 5.069 1.00 0.00 H new ATOM 0 HA ALA A 20 46.883 2.076 5.799 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.777 0.205 7.019 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.116 1.784 7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.201 0.741 6.390 1.00 0.00 H new ATOM 300 N VAL A 21 45.388 0.898 3.252 1.00 0.00 N ATOM 301 CA VAL A 21 45.491 -0.034 2.124 1.00 0.00 C ATOM 302 C VAL A 21 45.233 0.674 0.795 1.00 0.00 C ATOM 303 O VAL A 21 45.706 0.224 -0.248 1.00 0.00 O ATOM 304 CB VAL A 21 44.465 -1.182 2.258 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.629 -2.155 1.083 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.693 -1.929 3.580 1.00 0.00 C ATOM 0 H VAL A 21 44.753 1.682 3.099 1.00 0.00 H new ATOM 0 HA VAL A 21 46.505 -0.434 2.140 1.00 0.00 H new ATOM 0 HB VAL A 21 43.457 -0.768 2.249 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.905 -2.965 1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.460 -1.625 0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.638 -2.567 1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.968 -2.738 3.671 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.701 -2.343 3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.572 -1.238 4.414 1.00 0.00 H new ATOM 316 N ASN A 22 44.473 1.767 0.825 1.00 0.00 N ATOM 317 CA ASN A 22 44.167 2.488 -0.408 1.00 0.00 C ATOM 318 C ASN A 22 43.470 3.818 -0.115 1.00 0.00 C ATOM 319 O ASN A 22 44.119 4.828 0.140 1.00 0.00 O ATOM 320 CB ASN A 22 43.274 1.621 -1.304 1.00 0.00 C ATOM 321 CG ASN A 22 42.886 2.400 -2.564 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.494 3.402 -2.884 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.892 1.977 -3.298 1.00 0.00 N ATOM 0 H ASN A 22 44.065 2.166 1.671 1.00 0.00 H new ATOM 0 HA ASN A 22 45.105 2.703 -0.919 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.799 0.706 -1.579 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.378 1.323 -0.760 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.626 2.488 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.382 1.136 -3.029 1.00 0.00 H new ATOM 330 N HIS A 23 42.139 3.812 -0.151 1.00 0.00 N ATOM 331 CA HIS A 23 41.366 5.029 0.106 1.00 0.00 C ATOM 332 C HIS A 23 39.987 4.689 0.665 1.00 0.00 C ATOM 333 O HIS A 23 39.028 5.436 0.472 1.00 0.00 O ATOM 334 CB HIS A 23 41.208 5.827 -1.191 1.00 0.00 C ATOM 335 CG HIS A 23 40.505 4.987 -2.224 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.190 5.479 -3.482 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.051 3.691 -2.206 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.574 4.496 -4.161 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.462 3.383 -3.430 1.00 0.00 N ATOM 0 H HIS A 23 41.576 2.986 -0.354 1.00 0.00 H new ATOM 0 HA HIS A 23 41.903 5.627 0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.640 6.738 -1.002 1.00 0.00 H new ATOM 0 HB3 HIS A 23 42.186 6.133 -1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.138 3.013 -1.370 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.213 4.594 -5.174 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.037 2.499 -3.708 1.00 0.00 H new ATOM 347 N TYR A 24 39.894 3.559 1.360 1.00 0.00 N ATOM 348 CA TYR A 24 38.627 3.134 1.946 1.00 0.00 C ATOM 349 C TYR A 24 38.335 3.925 3.217 1.00 0.00 C ATOM 350 O TYR A 24 37.532 3.507 4.051 1.00 0.00 O ATOM 351 CB TYR A 24 38.678 1.639 2.269 1.00 0.00 C ATOM 352 CG TYR A 24 38.848 0.858 0.987 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.738 0.643 0.141 1.00 0.00 C ATOM 354 CD2 TYR A 24 40.115 0.344 0.630 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.894 -0.083 -1.060 1.00 0.00 C ATOM 356 CE2 TYR A 24 40.271 -0.383 -0.571 1.00 0.00 C ATOM 357 CZ TYR A 24 39.160 -0.598 -1.416 1.00 0.00 C ATOM 358 OH TYR A 24 39.345 -1.166 -2.660 1.00 0.00 O ATOM 0 H TYR A 24 40.675 2.925 1.530 1.00 0.00 H new ATOM 0 HA TYR A 24 37.831 3.321 1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.504 1.430 2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.763 1.333 2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.769 1.034 0.413 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.965 0.507 1.276 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.044 -0.245 -1.707 1.00 0.00 H new ATOM 0 HE2 TYR A 24 41.240 -0.775 -0.843 1.00 0.00 H new ATOM 0 HH TYR A 24 40.273 -1.470 -2.746 1.00 0.00 H new ATOM 368 N LEU A 25 38.993 5.072 3.356 1.00 0.00 N ATOM 369 CA LEU A 25 38.799 5.920 4.527 1.00 0.00 C ATOM 370 C LEU A 25 39.094 5.133 5.806 1.00 0.00 C ATOM 371 O LEU A 25 38.237 4.411 6.314 1.00 0.00 O ATOM 372 CB LEU A 25 37.352 6.452 4.543 1.00 0.00 C ATOM 373 CG LEU A 25 37.275 7.797 5.286 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.818 8.268 5.330 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.812 7.639 6.716 1.00 0.00 C ATOM 0 H LEU A 25 39.662 5.434 2.676 1.00 0.00 H new ATOM 0 HA LEU A 25 39.488 6.763 4.478 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.993 6.574 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.698 5.726 5.026 1.00 0.00 H new ATOM 0 HG LEU A 25 37.882 8.534 4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.759 9.221 5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.445 8.391 4.313 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.212 7.528 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.754 8.596 7.234 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.214 6.900 7.250 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.850 7.308 6.680 1.00 0.00 H new TER 387 LEU A 25