USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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 11 HIS : no HD1:sc= -0.0857 K(o=0.03,f=-2.1) USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.116 K(o=0.03,f=-3) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 62:sc= 1.03 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.757 X(o=-0.76,f=-0.32) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.4 K(o=-1.4,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -4.04! C(o=-4!,f=-8.3!) USER MOD Single : A 23 HIS : no HD1:sc= -0.0228 X(o=-0.023,f=-0.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 70.943 18.268 -4.027 1.00 0.00 N ATOM 2 CA GLY A 1 69.750 18.208 -4.850 1.00 0.00 C ATOM 3 C GLY A 1 68.514 17.890 -4.034 1.00 0.00 C ATOM 4 O GLY A 1 68.323 18.429 -2.944 1.00 0.00 O ATOM 0 H1 GLY A 1 71.766 18.488 -4.624 1.00 0.00 H new ATOM 0 H2 GLY A 1 70.830 19.009 -3.306 1.00 0.00 H new ATOM 0 H3 GLY A 1 71.089 17.350 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 1 69.613 19.162 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 69.880 17.450 -5.622 1.00 0.00 H new ATOM 10 N TRP A 2 67.670 17.006 -4.563 1.00 0.00 N ATOM 11 CA TRP A 2 66.443 16.615 -3.873 1.00 0.00 C ATOM 12 C TRP A 2 65.945 15.269 -4.391 1.00 0.00 C ATOM 13 O TRP A 2 66.607 14.620 -5.201 1.00 0.00 O ATOM 14 CB TRP A 2 65.361 17.676 -4.088 1.00 0.00 C ATOM 15 CG TRP A 2 65.759 18.944 -3.403 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.138 20.082 -4.031 1.00 0.00 C ATOM 17 CD2 TRP A 2 65.826 19.222 -1.974 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.433 21.044 -3.081 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.258 20.569 -1.798 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.556 18.448 -0.818 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.417 21.128 -0.519 1.00 0.00 C ATOM 22 CZ3 TRP A 2 65.715 19.007 0.474 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.145 20.346 0.621 1.00 0.00 C ATOM 0 H TRP A 2 67.813 16.549 -5.464 1.00 0.00 H new ATOM 0 HA TRP A 2 66.659 16.527 -2.808 1.00 0.00 H new ATOM 0 HB2 TRP A 2 65.220 17.855 -5.154 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.408 17.322 -3.695 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.200 20.217 -5.101 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.743 21.990 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.227 17.425 -0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.746 22.151 -0.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 65.507 18.409 1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 2 66.265 20.769 1.607 1.00 0.00 H new ATOM 34 N GLY A 3 64.772 14.857 -3.919 1.00 0.00 N ATOM 35 CA GLY A 3 64.190 13.592 -4.335 1.00 0.00 C ATOM 36 C GLY A 3 62.713 13.516 -4.004 1.00 0.00 C ATOM 37 O GLY A 3 62.168 12.433 -3.796 1.00 0.00 O ATOM 0 H GLY A 3 64.209 15.382 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 3 64.329 13.464 -5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.715 12.772 -3.845 1.00 0.00 H new ATOM 41 N SER A 4 62.066 14.676 -3.953 1.00 0.00 N ATOM 42 CA SER A 4 60.642 14.733 -3.644 1.00 0.00 C ATOM 43 C SER A 4 60.102 16.141 -3.879 1.00 0.00 C ATOM 44 O SER A 4 60.151 16.991 -2.990 1.00 0.00 O ATOM 45 CB SER A 4 60.407 14.330 -2.188 1.00 0.00 C ATOM 46 OG SER A 4 60.855 15.375 -1.334 1.00 0.00 O ATOM 0 H SER A 4 62.501 15.583 -4.120 1.00 0.00 H new ATOM 0 HA SER A 4 60.117 14.039 -4.300 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.348 14.135 -2.019 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.941 13.407 -1.963 1.00 0.00 H new ATOM 0 HG SER A 4 60.332 16.186 -1.507 1.00 0.00 H new ATOM 52 N ILE A 5 59.591 16.380 -5.082 1.00 0.00 N ATOM 53 CA ILE A 5 59.047 17.690 -5.423 1.00 0.00 C ATOM 54 C ILE A 5 57.741 17.939 -4.663 1.00 0.00 C ATOM 55 O ILE A 5 57.498 19.039 -4.169 1.00 0.00 O ATOM 56 CB ILE A 5 58.797 17.799 -6.944 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.521 19.264 -7.310 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.604 16.920 -7.347 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.134 19.377 -8.789 1.00 0.00 C ATOM 0 H ILE A 5 59.542 15.690 -5.832 1.00 0.00 H new ATOM 0 HA ILE A 5 59.777 18.446 -5.134 1.00 0.00 H new ATOM 0 HB ILE A 5 59.680 17.453 -7.481 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.719 19.657 -6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 5 59.406 19.869 -7.111 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.436 17.004 -8.421 1.00 0.00 H new ATOM 0 HG22 ILE A 5 57.815 15.881 -7.093 1.00 0.00 H new ATOM 0 HG23 ILE A 5 56.712 17.250 -6.814 1.00 0.00 H new ATOM 0 HD11 ILE A 5 57.941 20.421 -9.036 1.00 0.00 H new ATOM 0 HD12 ILE A 5 58.949 19.003 -9.408 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.236 18.788 -8.976 1.00 0.00 H new ATOM 71 N PHE A 6 56.914 16.899 -4.564 1.00 0.00 N ATOM 72 CA PHE A 6 55.642 16.998 -3.850 1.00 0.00 C ATOM 73 C PHE A 6 55.131 15.601 -3.502 1.00 0.00 C ATOM 74 O PHE A 6 54.159 15.453 -2.762 1.00 0.00 O ATOM 75 CB PHE A 6 54.590 17.729 -4.704 1.00 0.00 C ATOM 76 CG PHE A 6 54.871 19.223 -4.724 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.786 19.975 -3.529 1.00 0.00 C ATOM 78 CD2 PHE A 6 55.212 19.870 -5.936 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.041 21.364 -3.546 1.00 0.00 C ATOM 80 CE2 PHE A 6 55.468 21.257 -5.951 1.00 0.00 C ATOM 81 CZ PHE A 6 55.383 22.003 -4.756 1.00 0.00 C ATOM 0 H PHE A 6 57.101 15.981 -4.968 1.00 0.00 H new ATOM 0 HA PHE A 6 55.808 17.567 -2.935 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.601 17.337 -5.721 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.594 17.545 -4.302 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.526 19.486 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 6 55.276 19.300 -6.851 1.00 0.00 H new ATOM 0 HE1 PHE A 6 54.974 21.937 -2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 6 55.729 21.748 -6.877 1.00 0.00 H new ATOM 0 HZ PHE A 6 55.580 23.065 -4.768 1.00 0.00 H new ATOM 91 N LYS A 7 55.792 14.578 -4.040 1.00 0.00 N ATOM 92 CA LYS A 7 55.393 13.197 -3.779 1.00 0.00 C ATOM 93 C LYS A 7 55.165 12.975 -2.286 1.00 0.00 C ATOM 94 O LYS A 7 54.028 12.820 -1.841 1.00 0.00 O ATOM 95 CB LYS A 7 56.470 12.228 -4.280 1.00 0.00 C ATOM 96 CG LYS A 7 56.882 12.579 -5.719 1.00 0.00 C ATOM 97 CD LYS A 7 55.646 12.609 -6.634 1.00 0.00 C ATOM 98 CE LYS A 7 56.079 12.500 -8.101 1.00 0.00 C ATOM 99 NZ LYS A 7 54.871 12.464 -8.973 1.00 0.00 N ATOM 0 H LYS A 7 56.600 14.678 -4.655 1.00 0.00 H new ATOM 0 HA LYS A 7 54.461 13.008 -4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.340 12.272 -3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.094 11.206 -4.242 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.380 13.549 -5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 7 57.599 11.846 -6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.976 11.787 -6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.090 13.533 -6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.709 13.348 -8.369 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.675 11.600 -8.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.163 12.390 -9.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.286 11.642 -8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.319 13.335 -8.838 1.00 0.00 H new ATOM 113 N HIS A 8 56.250 12.960 -1.519 1.00 0.00 N ATOM 114 CA HIS A 8 56.151 12.758 -0.076 1.00 0.00 C ATOM 115 C HIS A 8 55.643 14.022 0.609 1.00 0.00 C ATOM 116 O HIS A 8 56.379 14.679 1.346 1.00 0.00 O ATOM 117 CB HIS A 8 57.519 12.381 0.494 1.00 0.00 C ATOM 118 CG HIS A 8 57.392 12.131 1.972 1.00 0.00 C ATOM 119 ND1 HIS A 8 56.826 10.972 2.479 1.00 0.00 N ATOM 120 CD2 HIS A 8 57.754 12.880 3.064 1.00 0.00 C ATOM 121 CE1 HIS A 8 56.862 11.057 3.821 1.00 0.00 C ATOM 122 NE2 HIS A 8 57.418 12.201 4.230 1.00 0.00 N ATOM 0 H HIS A 8 57.201 13.084 -1.867 1.00 0.00 H new ATOM 0 HA HIS A 8 55.445 11.949 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.901 11.490 -0.005 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.235 13.181 0.309 1.00 0.00 H new ATOM 0 HD2 HIS A 8 58.228 13.850 3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 8 56.487 10.294 4.487 1.00 0.00 H new ATOM 0 HE2 HIS A 8 57.565 12.510 5.191 1.00 0.00 H new ATOM 130 N GLY A 9 54.382 14.358 0.361 1.00 0.00 N ATOM 131 CA GLY A 9 53.788 15.541 0.957 1.00 0.00 C ATOM 132 C GLY A 9 52.287 15.585 0.752 1.00 0.00 C ATOM 133 O GLY A 9 51.577 16.313 1.445 1.00 0.00 O ATOM 0 H GLY A 9 53.757 13.828 -0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.009 15.560 2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.240 16.432 0.522 1.00 0.00 H new ATOM 137 N ARG A 10 51.803 14.800 -0.206 1.00 0.00 N ATOM 138 CA ARG A 10 50.373 14.752 -0.501 1.00 0.00 C ATOM 139 C ARG A 10 50.026 13.467 -1.241 1.00 0.00 C ATOM 140 O ARG A 10 49.018 13.397 -1.944 1.00 0.00 O ATOM 141 CB ARG A 10 49.971 15.959 -1.351 1.00 0.00 C ATOM 142 CG ARG A 10 50.774 15.952 -2.654 1.00 0.00 C ATOM 143 CD ARG A 10 50.539 17.262 -3.407 1.00 0.00 C ATOM 144 NE ARG A 10 50.943 18.409 -2.546 1.00 0.00 N ATOM 145 CZ ARG A 10 51.105 19.594 -3.070 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.539 20.633 -2.520 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.833 19.739 -4.143 1.00 0.00 N ATOM 0 H ARG A 10 52.376 14.191 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 10 49.825 14.777 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.903 15.925 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.156 16.882 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.835 15.830 -2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.475 15.106 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.113 17.269 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.488 17.352 -3.682 1.00 0.00 H new ATOM 0 HE ARG A 10 51.093 18.268 -1.547 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.970 20.519 -1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.665 21.559 -2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.276 18.927 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.959 20.665 -4.552 1.00 0.00 H new ATOM 161 N HIS A 11 50.863 12.449 -1.071 1.00 0.00 N ATOM 162 CA HIS A 11 50.632 11.165 -1.724 1.00 0.00 C ATOM 163 C HIS A 11 51.383 10.069 -1.029 1.00 0.00 C ATOM 164 O HIS A 11 52.462 10.288 -0.481 1.00 0.00 O ATOM 165 CB HIS A 11 51.026 11.230 -3.201 1.00 0.00 C ATOM 166 CG HIS A 11 50.733 9.911 -3.861 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.687 8.911 -3.967 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.599 9.415 -4.456 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.114 7.873 -4.604 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.843 8.127 -4.924 1.00 0.00 N ATOM 0 H HIS A 11 51.701 12.487 -0.491 1.00 0.00 H new ATOM 0 HA HIS A 11 49.567 10.942 -1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.475 12.028 -3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.086 11.467 -3.295 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.661 9.943 -4.547 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.621 6.946 -4.829 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.191 7.510 -5.408 1.00 0.00 H new ATOM 178 N ALA A 12 50.743 8.897 -1.050 1.00 0.00 N ATOM 179 CA ALA A 12 51.227 7.672 -0.418 1.00 0.00 C ATOM 180 C ALA A 12 51.140 7.795 1.073 1.00 0.00 C ATOM 181 O ALA A 12 50.712 6.879 1.768 1.00 0.00 O ATOM 182 CB ALA A 12 52.589 7.494 -0.704 1.00 0.00 C ATOM 0 H ALA A 12 49.847 8.773 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 12 50.622 6.846 -0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.944 6.579 -0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.728 7.421 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.155 8.344 -0.322 1.00 0.00 H new ATOM 188 N ALA A 13 51.316 9.053 1.531 1.00 0.00 N ATOM 189 CA ALA A 13 50.933 9.308 2.865 1.00 0.00 C ATOM 190 C ALA A 13 49.453 8.985 2.654 1.00 0.00 C ATOM 191 O ALA A 13 48.603 9.024 3.542 1.00 0.00 O ATOM 192 CB ALA A 13 51.154 10.763 3.259 1.00 0.00 C ATOM 0 H ALA A 13 51.699 9.839 1.007 1.00 0.00 H new ATOM 0 HA ALA A 13 51.460 8.770 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.845 10.911 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.210 11.011 3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.565 11.410 2.608 1.00 0.00 H new ATOM 198 N LYS A 14 49.252 8.581 1.335 1.00 0.00 N ATOM 199 CA LYS A 14 47.967 8.138 0.801 1.00 0.00 C ATOM 200 C LYS A 14 48.008 6.683 0.365 1.00 0.00 C ATOM 201 O LYS A 14 48.967 5.982 0.613 1.00 0.00 O ATOM 202 CB LYS A 14 47.744 8.944 -0.460 1.00 0.00 C ATOM 203 CG LYS A 14 46.273 8.900 -0.960 1.00 0.00 C ATOM 204 CD LYS A 14 45.857 10.271 -1.516 1.00 0.00 C ATOM 205 CE LYS A 14 44.467 10.167 -2.146 1.00 0.00 C ATOM 206 NZ LYS A 14 44.032 11.514 -2.613 1.00 0.00 N ATOM 0 H LYS A 14 50.001 8.568 0.643 1.00 0.00 H new ATOM 0 HA LYS A 14 47.199 8.261 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.028 9.980 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.400 8.568 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.167 8.139 -1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.612 8.616 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.851 11.012 -0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.580 10.608 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.486 9.469 -2.983 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.755 9.774 -1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.087 11.444 -3.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.998 12.168 -1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.707 11.871 -3.319 1.00 0.00 H new ATOM 220 N HIS A 15 46.944 6.275 -0.338 1.00 0.00 N ATOM 221 CA HIS A 15 46.809 4.921 -0.884 1.00 0.00 C ATOM 222 C HIS A 15 47.437 3.882 0.023 1.00 0.00 C ATOM 223 O HIS A 15 47.721 2.767 -0.409 1.00 0.00 O ATOM 224 CB HIS A 15 47.466 4.854 -2.264 1.00 0.00 C ATOM 225 CG HIS A 15 46.744 5.774 -3.208 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.333 6.922 -3.715 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.482 5.732 -3.747 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.434 7.518 -4.520 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.288 6.833 -4.576 1.00 0.00 N ATOM 0 H HIS A 15 46.149 6.879 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 15 45.744 4.700 -0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.516 5.139 -2.193 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.438 3.832 -2.643 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.276 7.255 -3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.750 4.961 -3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.617 8.438 -5.056 1.00 0.00 H new ATOM 237 N ILE A 16 47.643 4.264 1.274 1.00 0.00 N ATOM 238 CA ILE A 16 48.230 3.396 2.256 1.00 0.00 C ATOM 239 C ILE A 16 48.448 4.148 3.518 1.00 0.00 C ATOM 240 O ILE A 16 48.081 3.713 4.610 1.00 0.00 O ATOM 241 CB ILE A 16 49.540 2.715 1.754 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.288 2.075 2.949 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.463 3.748 1.051 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.368 1.082 2.467 1.00 0.00 C ATOM 0 H ILE A 16 47.403 5.190 1.628 1.00 0.00 H new ATOM 0 HA ILE A 16 47.531 2.581 2.445 1.00 0.00 H new ATOM 0 HB ILE A 16 49.273 1.942 1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.752 2.856 3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.576 1.558 3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.371 3.251 0.709 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.942 4.180 0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.725 4.539 1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.875 0.649 3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.899 0.288 1.886 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.093 1.607 1.845 1.00 0.00 H new ATOM 256 N GLY A 17 48.946 5.304 3.337 1.00 0.00 N ATOM 257 CA GLY A 17 49.114 6.198 4.438 1.00 0.00 C ATOM 258 C GLY A 17 47.738 6.712 4.759 1.00 0.00 C ATOM 259 O GLY A 17 47.492 7.277 5.824 1.00 0.00 O ATOM 0 H GLY A 17 49.251 5.669 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.550 5.685 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.787 7.016 4.179 1.00 0.00 H new ATOM 263 N HIS A 18 46.807 6.462 3.807 1.00 0.00 N ATOM 264 CA HIS A 18 45.408 6.860 3.990 1.00 0.00 C ATOM 265 C HIS A 18 44.629 5.692 4.601 1.00 0.00 C ATOM 266 O HIS A 18 43.846 5.890 5.528 1.00 0.00 O ATOM 267 CB HIS A 18 44.776 7.273 2.632 1.00 0.00 C ATOM 268 CG HIS A 18 44.805 8.776 2.467 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.766 9.567 3.075 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.997 9.637 1.766 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.516 10.844 2.733 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.448 10.943 1.936 1.00 0.00 N ATOM 0 H HIS A 18 47.004 5.994 2.922 1.00 0.00 H new ATOM 0 HA HIS A 18 45.365 7.719 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.319 6.801 1.813 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.748 6.916 2.580 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.525 9.241 3.673 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.142 9.346 1.173 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.106 11.686 3.062 1.00 0.00 H new ATOM 280 N ALA A 19 44.853 4.478 4.077 1.00 0.00 N ATOM 281 CA ALA A 19 44.164 3.282 4.581 1.00 0.00 C ATOM 282 C ALA A 19 44.283 2.142 3.571 1.00 0.00 C ATOM 283 O ALA A 19 43.591 1.130 3.686 1.00 0.00 O ATOM 284 CB ALA A 19 42.676 3.585 4.844 1.00 0.00 C ATOM 0 H ALA A 19 45.501 4.299 3.310 1.00 0.00 H new ATOM 0 HA ALA A 19 44.635 2.985 5.518 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.182 2.688 5.217 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.592 4.380 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.200 3.902 3.916 1.00 0.00 H new ATOM 290 N ALA A 20 45.140 2.317 2.571 1.00 0.00 N ATOM 291 CA ALA A 20 45.301 1.295 1.543 1.00 0.00 C ATOM 292 C ALA A 20 43.950 1.035 0.891 1.00 0.00 C ATOM 293 O ALA A 20 43.771 0.077 0.140 1.00 0.00 O ATOM 294 CB ALA A 20 45.851 0.014 2.156 1.00 0.00 C ATOM 0 H ALA A 20 45.726 3.143 2.450 1.00 0.00 H new ATOM 0 HA ALA A 20 46.008 1.641 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.967 -0.741 1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.820 0.216 2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.161 -0.351 2.916 1.00 0.00 H new ATOM 300 N VAL A 21 43.001 1.914 1.208 1.00 0.00 N ATOM 301 CA VAL A 21 41.640 1.828 0.692 1.00 0.00 C ATOM 302 C VAL A 21 41.099 3.239 0.490 1.00 0.00 C ATOM 303 O VAL A 21 40.020 3.420 -0.067 1.00 0.00 O ATOM 304 CB VAL A 21 40.730 1.087 1.693 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.271 1.093 1.196 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.223 -0.357 1.851 1.00 0.00 C ATOM 0 H VAL A 21 43.156 2.706 1.831 1.00 0.00 H new ATOM 0 HA VAL A 21 41.652 1.282 -0.251 1.00 0.00 H new ATOM 0 HB VAL A 21 40.769 1.594 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.640 0.567 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.925 2.122 1.095 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.214 0.595 0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.583 -0.885 2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.190 -0.861 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.248 -0.353 2.223 1.00 0.00 H new ATOM 316 N ASN A 22 41.884 4.216 0.973 1.00 0.00 N ATOM 317 CA ASN A 22 41.561 5.655 0.899 1.00 0.00 C ATOM 318 C ASN A 22 40.977 6.133 2.223 1.00 0.00 C ATOM 319 O ASN A 22 41.234 7.255 2.659 1.00 0.00 O ATOM 320 CB ASN A 22 40.574 5.988 -0.229 1.00 0.00 C ATOM 321 CG ASN A 22 41.028 5.325 -1.533 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.063 4.690 -1.578 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.292 5.449 -2.603 1.00 0.00 N ATOM 0 H ASN A 22 42.775 4.028 1.433 1.00 0.00 H new ATOM 0 HA ASN A 22 42.498 6.170 0.685 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.575 5.642 0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.512 7.068 -0.363 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.585 5.013 -3.477 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.423 5.982 -2.565 1.00 0.00 H new ATOM 330 N HIS A 23 40.193 5.272 2.853 1.00 0.00 N ATOM 331 CA HIS A 23 39.572 5.607 4.130 1.00 0.00 C ATOM 332 C HIS A 23 38.960 4.364 4.768 1.00 0.00 C ATOM 333 O HIS A 23 37.843 3.970 4.436 1.00 0.00 O ATOM 334 CB HIS A 23 38.487 6.665 3.922 1.00 0.00 C ATOM 335 CG HIS A 23 37.912 7.062 5.254 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.706 7.267 6.371 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.621 7.297 5.661 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.894 7.608 7.388 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.613 7.642 7.010 1.00 0.00 N ATOM 0 H HIS A 23 39.971 4.339 2.505 1.00 0.00 H new ATOM 0 HA HIS A 23 40.340 6.003 4.795 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.906 7.537 3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.701 6.273 3.277 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.747 7.225 5.031 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.236 7.828 8.389 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.803 7.871 7.586 1.00 0.00 H new ATOM 347 N TYR A 24 39.703 3.752 5.684 1.00 0.00 N ATOM 348 CA TYR A 24 39.229 2.553 6.363 1.00 0.00 C ATOM 349 C TYR A 24 40.093 2.260 7.584 1.00 0.00 C ATOM 350 O TYR A 24 39.874 1.278 8.293 1.00 0.00 O ATOM 351 CB TYR A 24 39.268 1.360 5.403 1.00 0.00 C ATOM 352 CG TYR A 24 38.549 0.185 6.023 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.148 0.065 5.888 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.275 -0.796 6.734 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.474 -1.033 6.465 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.600 -1.894 7.310 1.00 0.00 C ATOM 357 CZ TYR A 24 37.201 -2.013 7.175 1.00 0.00 C ATOM 358 OH TYR A 24 36.533 -3.041 7.809 1.00 0.00 O ATOM 0 H TYR A 24 40.630 4.065 5.972 1.00 0.00 H new ATOM 0 HA TYR A 24 38.202 2.719 6.689 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.799 1.627 4.456 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.301 1.092 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.592 0.814 5.343 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.346 -0.706 6.837 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.403 -1.123 6.363 1.00 0.00 H new ATOM 0 HE2 TYR A 24 39.155 -2.643 7.854 1.00 0.00 H new ATOM 0 HH TYR A 24 37.181 -3.629 8.250 1.00 0.00 H new ATOM 368 N LEU A 25 41.079 3.121 7.821 1.00 0.00 N ATOM 369 CA LEU A 25 41.976 2.949 8.960 1.00 0.00 C ATOM 370 C LEU A 25 41.260 3.319 10.257 1.00 0.00 C ATOM 371 O LEU A 25 40.637 2.471 10.897 1.00 0.00 O ATOM 372 CB LEU A 25 43.224 3.829 8.767 1.00 0.00 C ATOM 373 CG LEU A 25 44.087 3.861 10.042 1.00 0.00 C ATOM 374 CD1 LEU A 25 44.349 2.434 10.548 1.00 0.00 C ATOM 375 CD2 LEU A 25 45.422 4.543 9.723 1.00 0.00 C ATOM 0 H LEU A 25 41.276 3.939 7.244 1.00 0.00 H new ATOM 0 HA LEU A 25 42.281 1.905 9.023 1.00 0.00 H new ATOM 0 HB2 LEU A 25 43.815 3.448 7.934 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.920 4.843 8.505 1.00 0.00 H new ATOM 0 HG LEU A 25 43.559 4.415 10.818 1.00 0.00 H new ATOM 0 HD11 LEU A 25 44.960 2.474 11.450 1.00 0.00 H new ATOM 0 HD12 LEU A 25 43.400 1.948 10.774 1.00 0.00 H new ATOM 0 HD13 LEU A 25 44.873 1.866 9.779 1.00 0.00 H new ATOM 0 HD21 LEU A 25 46.040 4.570 10.620 1.00 0.00 H new ATOM 0 HD22 LEU A 25 45.939 3.984 8.943 1.00 0.00 H new ATOM 0 HD23 LEU A 25 45.238 5.560 9.378 1.00 0.00 H new TER 387 LEU A 25