USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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 ARG N :NH3+ 178:sc= 0 (180deg=-0.0044) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.031) USER MOD Single : A 7 SER OG : rot 85:sc= 1.18 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 19 GLN : amide:sc=-0.00973 X(o=-0.0097,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.975 -2.374 -1.211 1.00 51.54 N ATOM 2 CA ARG A 1 3.286 -1.166 -1.652 1.00 62.51 C ATOM 3 C ARG A 1 2.372 -1.464 -2.837 1.00 61.01 C ATOM 4 O ARG A 1 1.148 -1.413 -2.717 1.00 70.33 O ATOM 5 CB ARG A 1 4.300 -0.086 -2.035 1.00 34.24 C ATOM 6 CG ARG A 1 3.678 1.112 -2.734 1.00 61.52 C ATOM 7 CD ARG A 1 4.151 2.421 -2.122 1.00 54.01 C ATOM 8 NE ARG A 1 3.694 2.577 -0.744 1.00 15.41 N ATOM 9 CZ ARG A 1 4.150 3.514 0.080 1.00 25.31 C ATOM 10 NH1 ARG A 1 5.072 4.373 -0.333 1.00 72.11 N ATOM 11 NH2 ARG A 1 3.685 3.592 1.320 1.00 2.23 N ATOM 0 H1 ARG A 1 4.616 -2.141 -0.426 1.00 51.54 H new ATOM 0 H2 ARG A 1 3.276 -3.075 -0.891 1.00 51.54 H new ATOM 0 H3 ARG A 1 4.524 -2.769 -2.001 1.00 51.54 H new ATOM 0 HA ARG A 1 2.675 -0.804 -0.825 1.00 62.51 H new ATOM 0 HB2 ARG A 1 4.813 0.255 -1.135 1.00 34.24 H new ATOM 0 HB3 ARG A 1 5.056 -0.524 -2.686 1.00 34.24 H new ATOM 0 HG2 ARG A 1 3.935 1.090 -3.793 1.00 61.52 H new ATOM 0 HG3 ARG A 1 2.592 1.050 -2.668 1.00 61.52 H new ATOM 0 HD2 ARG A 1 5.240 2.462 -2.150 1.00 54.01 H new ATOM 0 HD3 ARG A 1 3.786 3.255 -2.722 1.00 54.01 H new ATOM 0 HE ARG A 1 2.986 1.931 -0.395 1.00 15.41 H new ATOM 0 HH11 ARG A 1 5.433 4.315 -1.285 1.00 72.11 H new ATOM 0 HH12 ARG A 1 5.420 5.091 0.302 1.00 72.11 H new ATOM 0 HH21 ARG A 1 2.977 2.932 1.642 1.00 2.23 H new ATOM 0 HH22 ARG A 1 4.036 4.312 1.952 1.00 2.23 H new ATOM 25 N TRP A 2 2.975 -1.774 -3.979 1.00 50.52 N ATOM 26 CA TRP A 2 2.215 -2.079 -5.186 1.00 40.42 C ATOM 27 C TRP A 2 1.724 -3.522 -5.170 1.00 12.11 C ATOM 28 O TRP A 2 0.804 -3.884 -5.904 1.00 13.44 O ATOM 29 CB TRP A 2 3.072 -1.832 -6.429 1.00 20.41 C ATOM 30 CG TRP A 2 2.352 -2.115 -7.713 1.00 12.04 C ATOM 31 CD1 TRP A 2 2.407 -3.265 -8.448 1.00 4.43 C ATOM 32 CD2 TRP A 2 1.470 -1.231 -8.413 1.00 14.03 C ATOM 33 NE1 TRP A 2 1.613 -3.148 -9.563 1.00 31.52 N ATOM 34 CE2 TRP A 2 1.026 -1.911 -9.564 1.00 40.20 C ATOM 35 CE3 TRP A 2 1.010 0.068 -8.178 1.00 75.53 C ATOM 36 CZ2 TRP A 2 0.147 -1.334 -10.476 1.00 52.34 C ATOM 37 CZ3 TRP A 2 0.137 0.639 -9.085 1.00 22.00 C ATOM 38 CH2 TRP A 2 -0.287 -0.061 -10.222 1.00 74.20 C ATOM 0 H TRP A 2 3.987 -1.821 -4.095 1.00 50.52 H new ATOM 0 HA TRP A 2 1.347 -1.420 -5.215 1.00 40.42 H new ATOM 0 HB2 TRP A 2 3.408 -0.795 -6.430 1.00 20.41 H new ATOM 0 HB3 TRP A 2 3.964 -2.456 -6.376 1.00 20.41 H new ATOM 0 HD1 TRP A 2 2.989 -4.138 -8.191 1.00 4.43 H new ATOM 0 HE1 TRP A 2 1.482 -3.867 -10.275 1.00 31.52 H new ATOM 0 HE3 TRP A 2 1.331 0.615 -7.304 1.00 75.53 H new ATOM 0 HZ2 TRP A 2 -0.181 -1.872 -11.353 1.00 52.34 H new ATOM 0 HZ3 TRP A 2 -0.224 1.642 -8.914 1.00 22.00 H new ATOM 0 HH2 TRP A 2 -0.970 0.413 -10.912 1.00 74.20 H new ATOM 49 N LYS A 3 2.343 -4.343 -4.329 1.00 34.53 N ATOM 50 CA LYS A 3 1.968 -5.748 -4.215 1.00 54.13 C ATOM 51 C LYS A 3 0.516 -5.889 -3.768 1.00 23.14 C ATOM 52 O LYS A 3 -0.196 -6.789 -4.214 1.00 51.50 O ATOM 53 CB LYS A 3 2.890 -6.465 -3.226 1.00 75.05 C ATOM 54 CG LYS A 3 2.606 -6.124 -1.774 1.00 3.13 C ATOM 55 CD LYS A 3 3.528 -6.882 -0.833 1.00 51.10 C ATOM 56 CE LYS A 3 4.181 -5.951 0.178 1.00 74.34 C ATOM 57 NZ LYS A 3 5.591 -6.338 0.458 1.00 60.32 N ATOM 0 H LYS A 3 3.107 -4.060 -3.716 1.00 34.53 H new ATOM 0 HA LYS A 3 2.073 -6.207 -5.198 1.00 54.13 H new ATOM 0 HB2 LYS A 3 2.790 -7.542 -3.364 1.00 75.05 H new ATOM 0 HB3 LYS A 3 3.924 -6.209 -3.455 1.00 75.05 H new ATOM 0 HG2 LYS A 3 2.729 -5.052 -1.620 1.00 3.13 H new ATOM 0 HG3 LYS A 3 1.569 -6.363 -1.539 1.00 3.13 H new ATOM 0 HD2 LYS A 3 2.961 -7.651 -0.308 1.00 51.10 H new ATOM 0 HD3 LYS A 3 4.299 -7.392 -1.410 1.00 51.10 H new ATOM 0 HE2 LYS A 3 4.153 -4.929 -0.199 1.00 74.34 H new ATOM 0 HE3 LYS A 3 3.610 -5.964 1.106 1.00 74.34 H new ATOM 0 HZ1 LYS A 3 6.001 -5.680 1.151 1.00 60.32 H new ATOM 0 HZ2 LYS A 3 5.616 -7.304 0.841 1.00 60.32 H new ATOM 0 HZ3 LYS A 3 6.143 -6.301 -0.423 1.00 60.32 H new ATOM 71 N ARG A 4 0.084 -4.995 -2.885 1.00 4.43 N ATOM 72 CA ARG A 4 -1.282 -5.020 -2.377 1.00 51.14 C ATOM 73 C ARG A 4 -2.257 -4.471 -3.415 1.00 34.41 C ATOM 74 O ARG A 4 -3.431 -4.844 -3.437 1.00 51.20 O ATOM 75 CB ARG A 4 -1.384 -4.207 -1.086 1.00 14.23 C ATOM 76 CG ARG A 4 -2.814 -3.972 -0.625 1.00 62.51 C ATOM 77 CD ARG A 4 -2.938 -4.086 0.886 1.00 22.03 C ATOM 78 NE ARG A 4 -2.939 -5.477 1.332 1.00 1.34 N ATOM 79 CZ ARG A 4 -3.339 -5.861 2.540 1.00 45.24 C ATOM 80 NH1 ARG A 4 -3.767 -4.963 3.416 1.00 33.54 N ATOM 81 NH2 ARG A 4 -3.310 -7.145 2.872 1.00 71.24 N ATOM 0 H ARG A 4 0.661 -4.244 -2.506 1.00 4.43 H new ATOM 0 HA ARG A 4 -1.546 -6.056 -2.167 1.00 51.14 H new ATOM 0 HB2 ARG A 4 -0.837 -4.724 -0.297 1.00 14.23 H new ATOM 0 HB3 ARG A 4 -0.896 -3.244 -1.234 1.00 14.23 H new ATOM 0 HG2 ARG A 4 -3.143 -2.983 -0.945 1.00 62.51 H new ATOM 0 HG3 ARG A 4 -3.475 -4.697 -1.101 1.00 62.51 H new ATOM 0 HD2 ARG A 4 -2.112 -3.554 1.359 1.00 22.03 H new ATOM 0 HD3 ARG A 4 -3.858 -3.600 1.212 1.00 22.03 H new ATOM 0 HE ARG A 4 -2.615 -6.192 0.681 1.00 1.34 H new ATOM 0 HH11 ARG A 4 -3.790 -3.975 3.164 1.00 33.54 H new ATOM 0 HH12 ARG A 4 -4.073 -5.260 4.342 1.00 33.54 H new ATOM 0 HH21 ARG A 4 -2.981 -7.838 2.200 1.00 71.24 H new ATOM 0 HH22 ARG A 4 -3.617 -7.439 3.799 1.00 71.24 H new ATOM 95 N HIS A 5 -1.764 -3.584 -4.273 1.00 22.03 N ATOM 96 CA HIS A 5 -2.592 -2.984 -5.313 1.00 44.00 C ATOM 97 C HIS A 5 -2.619 -3.863 -6.560 1.00 0.11 C ATOM 98 O HIS A 5 -3.524 -3.753 -7.388 1.00 65.32 O ATOM 99 CB HIS A 5 -2.071 -1.591 -5.668 1.00 52.12 C ATOM 100 CG HIS A 5 -2.898 -0.479 -5.099 1.00 21.55 C ATOM 101 ND1 HIS A 5 -2.962 0.777 -5.664 1.00 21.33 N ATOM 102 CD2 HIS A 5 -3.699 -0.441 -4.008 1.00 73.34 C ATOM 103 CE1 HIS A 5 -3.766 1.540 -4.945 1.00 25.02 C ATOM 104 NE2 HIS A 5 -4.227 0.825 -3.935 1.00 25.53 N ATOM 0 H HIS A 5 -0.795 -3.265 -4.269 1.00 22.03 H new ATOM 0 HA HIS A 5 -3.608 -2.897 -4.929 1.00 44.00 H new ATOM 0 HB2 HIS A 5 -1.047 -1.492 -5.308 1.00 52.12 H new ATOM 0 HB3 HIS A 5 -2.038 -1.490 -6.753 1.00 52.12 H new ATOM 0 HD2 HIS A 5 -3.888 -1.254 -3.323 1.00 73.34 H new ATOM 0 HE1 HIS A 5 -4.006 2.573 -5.149 1.00 25.02 H new ATOM 0 HE2 HIS A 5 -4.871 1.159 -3.217 1.00 25.53 H new ATOM 112 N ILE A 6 -1.623 -4.733 -6.687 1.00 4.33 N ATOM 113 CA ILE A 6 -1.534 -5.630 -7.832 1.00 45.21 C ATOM 114 C ILE A 6 -2.058 -7.019 -7.485 1.00 14.34 C ATOM 115 O ILE A 6 -2.683 -7.682 -8.312 1.00 32.30 O ATOM 116 CB ILE A 6 -0.085 -5.753 -8.339 1.00 44.13 C ATOM 117 CG1 ILE A 6 -0.045 -6.545 -9.648 1.00 2.02 C ATOM 118 CG2 ILE A 6 0.791 -6.415 -7.286 1.00 71.30 C ATOM 119 CD1 ILE A 6 1.268 -7.258 -9.883 1.00 22.44 C ATOM 0 H ILE A 6 -0.866 -4.836 -6.011 1.00 4.33 H new ATOM 0 HA ILE A 6 -2.151 -5.198 -8.620 1.00 45.21 H new ATOM 0 HB ILE A 6 0.304 -4.753 -8.529 1.00 44.13 H new ATOM 0 HG12 ILE A 6 -0.852 -7.278 -9.644 1.00 2.02 H new ATOM 0 HG13 ILE A 6 -0.235 -5.866 -10.480 1.00 2.02 H new ATOM 0 HG21 ILE A 6 1.812 -6.495 -7.660 1.00 71.30 H new ATOM 0 HG22 ILE A 6 0.783 -5.814 -6.376 1.00 71.30 H new ATOM 0 HG23 ILE A 6 0.406 -7.411 -7.066 1.00 71.30 H new ATOM 0 HD11 ILE A 6 1.224 -7.798 -10.829 1.00 22.44 H new ATOM 0 HD12 ILE A 6 2.077 -6.528 -9.919 1.00 22.44 H new ATOM 0 HD13 ILE A 6 1.450 -7.962 -9.071 1.00 22.44 H new ATOM 131 N SER A 7 -1.802 -7.452 -6.254 1.00 44.24 N ATOM 132 CA SER A 7 -2.246 -8.763 -5.797 1.00 75.13 C ATOM 133 C SER A 7 -3.737 -8.954 -6.062 1.00 1.11 C ATOM 134 O SER A 7 -4.171 -10.027 -6.479 1.00 31.14 O ATOM 135 CB SER A 7 -1.956 -8.932 -4.305 1.00 13.34 C ATOM 136 OG SER A 7 -0.620 -9.350 -4.089 1.00 5.50 O ATOM 0 H SER A 7 -1.289 -6.913 -5.556 1.00 44.24 H new ATOM 0 HA SER A 7 -1.695 -9.521 -6.355 1.00 75.13 H new ATOM 0 HB2 SER A 7 -2.133 -7.989 -3.788 1.00 13.34 H new ATOM 0 HB3 SER A 7 -2.643 -9.663 -3.879 1.00 13.34 H new ATOM 0 HG SER A 7 -0.032 -8.566 -4.065 1.00 5.50 H new ATOM 142 N GLU A 8 -4.514 -7.904 -5.816 1.00 53.13 N ATOM 143 CA GLU A 8 -5.956 -7.956 -6.027 1.00 52.11 C ATOM 144 C GLU A 8 -6.298 -7.757 -7.501 1.00 11.20 C ATOM 145 O GLU A 8 -7.268 -8.323 -8.005 1.00 1.51 O ATOM 146 CB GLU A 8 -6.657 -6.890 -5.181 1.00 65.34 C ATOM 147 CG GLU A 8 -8.164 -6.855 -5.372 1.00 65.31 C ATOM 148 CD GLU A 8 -8.695 -5.448 -5.564 1.00 2.03 C ATOM 149 OE1 GLU A 8 -8.247 -4.769 -6.512 1.00 23.34 O ATOM 150 OE2 GLU A 8 -9.558 -5.025 -4.766 1.00 63.23 O ATOM 0 H GLU A 8 -4.170 -7.008 -5.471 1.00 53.13 H new ATOM 0 HA GLU A 8 -6.307 -8.941 -5.720 1.00 52.11 H new ATOM 0 HB2 GLU A 8 -6.437 -7.071 -4.129 1.00 65.34 H new ATOM 0 HB3 GLU A 8 -6.245 -5.912 -5.430 1.00 65.34 H new ATOM 0 HG2 GLU A 8 -8.431 -7.461 -6.238 1.00 65.31 H new ATOM 0 HG3 GLU A 8 -8.647 -7.306 -4.505 1.00 65.31 H new ATOM 157 N GLN A 9 -5.495 -6.949 -8.185 1.00 4.42 N ATOM 158 CA GLN A 9 -5.713 -6.674 -9.600 1.00 43.20 C ATOM 159 C GLN A 9 -5.338 -7.881 -10.453 1.00 71.21 C ATOM 160 O GLN A 9 -6.168 -8.415 -11.190 1.00 61.51 O ATOM 161 CB GLN A 9 -4.899 -5.454 -10.036 1.00 23.22 C ATOM 162 CG GLN A 9 -5.270 -4.937 -11.416 1.00 44.22 C ATOM 163 CD GLN A 9 -5.422 -3.429 -11.453 1.00 3.11 C ATOM 164 OE1 GLN A 9 -4.465 -2.703 -11.727 1.00 32.42 O ATOM 165 NE2 GLN A 9 -6.628 -2.948 -11.176 1.00 74.54 N ATOM 0 H GLN A 9 -4.688 -6.473 -7.782 1.00 4.42 H new ATOM 0 HA GLN A 9 -6.773 -6.465 -9.744 1.00 43.20 H new ATOM 0 HB2 GLN A 9 -5.039 -4.655 -9.308 1.00 23.22 H new ATOM 0 HB3 GLN A 9 -3.840 -5.712 -10.026 1.00 23.22 H new ATOM 0 HG2 GLN A 9 -4.504 -5.239 -12.131 1.00 44.22 H new ATOM 0 HG3 GLN A 9 -6.204 -5.400 -11.734 1.00 44.22 H new ATOM 0 HE21 GLN A 9 -7.393 -3.585 -10.954 1.00 74.54 H new ATOM 0 HE22 GLN A 9 -6.790 -1.941 -11.185 1.00 74.54 H new ATOM 174 N LEU A 10 -4.084 -8.306 -10.349 1.00 61.40 N ATOM 175 CA LEU A 10 -3.598 -9.451 -11.112 1.00 35.55 C ATOM 176 C LEU A 10 -4.445 -10.690 -10.833 1.00 5.43 C ATOM 177 O LEU A 10 -4.443 -11.643 -11.612 1.00 2.04 O ATOM 178 CB LEU A 10 -2.134 -9.733 -10.770 1.00 52.10 C ATOM 179 CG LEU A 10 -1.867 -10.295 -9.373 1.00 43.52 C ATOM 180 CD1 LEU A 10 -1.924 -11.814 -9.389 1.00 24.10 C ATOM 181 CD2 LEU A 10 -0.519 -9.815 -8.855 1.00 1.25 C ATOM 0 H LEU A 10 -3.385 -7.875 -9.744 1.00 61.40 H new ATOM 0 HA LEU A 10 -3.677 -9.210 -12.172 1.00 35.55 H new ATOM 0 HB2 LEU A 10 -1.739 -10.436 -11.504 1.00 52.10 H new ATOM 0 HB3 LEU A 10 -1.571 -8.806 -10.881 1.00 52.10 H new ATOM 0 HG LEU A 10 -2.643 -9.930 -8.700 1.00 43.52 H new ATOM 0 HD11 LEU A 10 -1.732 -12.196 -8.386 1.00 24.10 H new ATOM 0 HD12 LEU A 10 -2.912 -12.138 -9.717 1.00 24.10 H new ATOM 0 HD13 LEU A 10 -1.170 -12.199 -10.075 1.00 24.10 H new ATOM 0 HD21 LEU A 10 -0.345 -10.224 -7.860 1.00 1.25 H new ATOM 0 HD22 LEU A 10 0.270 -10.150 -9.528 1.00 1.25 H new ATOM 0 HD23 LEU A 10 -0.515 -8.726 -8.805 1.00 1.25 H new ATOM 193 N ARG A 11 -5.168 -10.667 -9.718 1.00 41.10 N ATOM 194 CA ARG A 11 -6.020 -11.787 -9.337 1.00 63.11 C ATOM 195 C ARG A 11 -7.334 -11.759 -10.112 1.00 63.12 C ATOM 196 O ARG A 11 -7.824 -12.796 -10.560 1.00 43.23 O ATOM 197 CB ARG A 11 -6.301 -11.753 -7.834 1.00 32.22 C ATOM 198 CG ARG A 11 -7.375 -12.734 -7.393 1.00 33.00 C ATOM 199 CD ARG A 11 -6.915 -13.569 -6.208 1.00 12.41 C ATOM 200 NE ARG A 11 -8.036 -14.019 -5.388 1.00 34.14 N ATOM 201 CZ ARG A 11 -8.917 -14.931 -5.784 1.00 31.11 C ATOM 202 NH1 ARG A 11 -8.807 -15.487 -6.983 1.00 11.04 N ATOM 203 NH2 ARG A 11 -9.910 -15.289 -4.980 1.00 74.22 N ATOM 0 H ARG A 11 -5.181 -9.885 -9.063 1.00 41.10 H new ATOM 0 HA ARG A 11 -5.494 -12.710 -9.581 1.00 63.11 H new ATOM 0 HB2 ARG A 11 -5.379 -11.971 -7.295 1.00 32.22 H new ATOM 0 HB3 ARG A 11 -6.604 -10.745 -7.552 1.00 32.22 H new ATOM 0 HG2 ARG A 11 -8.280 -12.188 -7.125 1.00 33.00 H new ATOM 0 HG3 ARG A 11 -7.633 -13.391 -8.224 1.00 33.00 H new ATOM 0 HD2 ARG A 11 -6.359 -14.435 -6.568 1.00 12.41 H new ATOM 0 HD3 ARG A 11 -6.230 -12.983 -5.595 1.00 12.41 H new ATOM 0 HE ARG A 11 -8.149 -13.611 -4.460 1.00 34.14 H new ATOM 0 HH11 ARG A 11 -8.045 -15.215 -7.603 1.00 11.04 H new ATOM 0 HH12 ARG A 11 -9.485 -16.187 -7.285 1.00 11.04 H new ATOM 0 HH21 ARG A 11 -9.997 -14.864 -4.057 1.00 74.22 H new ATOM 0 HH22 ARG A 11 -10.586 -15.989 -5.285 1.00 74.22 H new ATOM 217 N ARG A 12 -7.899 -10.566 -10.266 1.00 30.24 N ATOM 218 CA ARG A 12 -9.157 -10.403 -10.985 1.00 22.53 C ATOM 219 C ARG A 12 -8.905 -10.046 -12.446 1.00 41.55 C ATOM 220 O ARG A 12 -9.208 -10.827 -13.348 1.00 42.02 O ATOM 221 CB ARG A 12 -10.011 -9.320 -10.323 1.00 64.21 C ATOM 222 CG ARG A 12 -10.548 -9.718 -8.958 1.00 11.50 C ATOM 223 CD ARG A 12 -12.050 -9.955 -8.998 1.00 65.41 C ATOM 224 NE ARG A 12 -12.666 -9.787 -7.685 1.00 23.03 N ATOM 225 CZ ARG A 12 -12.656 -10.724 -6.743 1.00 54.11 C ATOM 226 NH1 ARG A 12 -12.066 -11.889 -6.968 1.00 64.25 N ATOM 227 NH2 ARG A 12 -13.239 -10.496 -5.573 1.00 3.22 N ATOM 0 H ARG A 12 -7.506 -9.698 -9.902 1.00 30.24 H new ATOM 0 HA ARG A 12 -9.693 -11.351 -10.948 1.00 22.53 H new ATOM 0 HB2 ARG A 12 -9.416 -8.413 -10.220 1.00 64.21 H new ATOM 0 HB3 ARG A 12 -10.849 -9.079 -10.978 1.00 64.21 H new ATOM 0 HG2 ARG A 12 -10.045 -10.623 -8.617 1.00 11.50 H new ATOM 0 HG3 ARG A 12 -10.321 -8.935 -8.234 1.00 11.50 H new ATOM 0 HD2 ARG A 12 -12.508 -9.262 -9.704 1.00 65.41 H new ATOM 0 HD3 ARG A 12 -12.248 -10.962 -9.365 1.00 65.41 H new ATOM 0 HE ARG A 12 -13.129 -8.902 -7.480 1.00 23.03 H new ATOM 0 HH11 ARG A 12 -11.618 -12.069 -7.866 1.00 64.25 H new ATOM 0 HH12 ARG A 12 -12.060 -12.606 -6.243 1.00 64.25 H new ATOM 0 HH21 ARG A 12 -13.695 -9.601 -5.396 1.00 3.22 H new ATOM 0 HH22 ARG A 12 -13.231 -11.216 -4.850 1.00 3.22 H new ATOM 241 N ARG A 13 -8.350 -8.859 -12.673 1.00 24.54 N ATOM 242 CA ARG A 13 -8.059 -8.397 -14.024 1.00 62.45 C ATOM 243 C ARG A 13 -6.571 -8.101 -14.189 1.00 51.14 C ATOM 244 O ARG A 13 -6.137 -6.957 -14.053 1.00 11.11 O ATOM 245 CB ARG A 13 -8.878 -7.146 -14.346 1.00 2.13 C ATOM 246 CG ARG A 13 -9.997 -7.390 -15.344 1.00 75.52 C ATOM 247 CD ARG A 13 -11.363 -7.307 -14.681 1.00 54.30 C ATOM 248 NE ARG A 13 -12.432 -7.753 -15.571 1.00 11.41 N ATOM 249 CZ ARG A 13 -12.733 -9.030 -15.775 1.00 70.25 C ATOM 250 NH1 ARG A 13 -12.050 -9.983 -15.156 1.00 43.05 N ATOM 251 NH2 ARG A 13 -13.720 -9.357 -16.600 1.00 43.23 N ATOM 0 H ARG A 13 -8.093 -8.200 -11.938 1.00 24.54 H new ATOM 0 HA ARG A 13 -8.333 -9.191 -14.719 1.00 62.45 H new ATOM 0 HB2 ARG A 13 -9.305 -6.754 -13.423 1.00 2.13 H new ATOM 0 HB3 ARG A 13 -8.212 -6.378 -14.740 1.00 2.13 H new ATOM 0 HG2 ARG A 13 -9.936 -6.656 -16.147 1.00 75.52 H new ATOM 0 HG3 ARG A 13 -9.872 -8.372 -15.800 1.00 75.52 H new ATOM 0 HD2 ARG A 13 -11.365 -7.917 -13.778 1.00 54.30 H new ATOM 0 HD3 ARG A 13 -11.554 -6.279 -14.372 1.00 54.30 H new ATOM 0 HE ARG A 13 -12.977 -7.045 -16.063 1.00 11.41 H new ATOM 0 HH11 ARG A 13 -11.291 -9.736 -14.521 1.00 43.05 H new ATOM 0 HH12 ARG A 13 -12.284 -10.963 -15.315 1.00 43.05 H new ATOM 0 HH21 ARG A 13 -14.248 -8.627 -17.078 1.00 43.23 H new ATOM 0 HH22 ARG A 13 -13.950 -10.338 -16.756 1.00 43.23 H new ATOM 265 N ASP A 14 -5.795 -9.139 -14.483 1.00 55.40 N ATOM 266 CA ASP A 14 -4.356 -8.990 -14.667 1.00 55.32 C ATOM 267 C ASP A 14 -4.044 -8.362 -16.022 1.00 71.10 C ATOM 268 O ASP A 14 -3.354 -8.959 -16.849 1.00 54.42 O ATOM 269 CB ASP A 14 -3.662 -10.347 -14.548 1.00 34.42 C ATOM 270 CG ASP A 14 -4.362 -11.428 -15.349 1.00 12.23 C ATOM 271 OD1 ASP A 14 -4.387 -12.588 -14.886 1.00 44.23 O ATOM 272 OD2 ASP A 14 -4.886 -11.113 -16.437 1.00 74.24 O ATOM 0 H ASP A 14 -6.138 -10.092 -14.599 1.00 55.40 H new ATOM 0 HA ASP A 14 -3.981 -8.329 -13.885 1.00 55.32 H new ATOM 0 HB2 ASP A 14 -2.631 -10.256 -14.890 1.00 34.42 H new ATOM 0 HB3 ASP A 14 -3.625 -10.642 -13.499 1.00 34.42 H new ATOM 277 N ARG A 15 -4.557 -7.156 -16.242 1.00 40.01 N ATOM 278 CA ARG A 15 -4.335 -6.449 -17.497 1.00 44.34 C ATOM 279 C ARG A 15 -3.009 -5.693 -17.468 1.00 54.13 C ATOM 280 O ARG A 15 -2.448 -5.362 -18.514 1.00 10.25 O ATOM 281 CB ARG A 15 -5.483 -5.475 -17.769 1.00 71.44 C ATOM 282 CG ARG A 15 -5.636 -4.401 -16.705 1.00 70.12 C ATOM 283 CD ARG A 15 -5.097 -3.062 -17.184 1.00 33.00 C ATOM 284 NE ARG A 15 -6.154 -2.205 -17.715 1.00 70.45 N ATOM 285 CZ ARG A 15 -7.016 -1.542 -16.953 1.00 22.24 C ATOM 286 NH1 ARG A 15 -6.946 -1.636 -15.632 1.00 20.21 N ATOM 287 NH2 ARG A 15 -7.950 -0.782 -17.511 1.00 24.43 N ATOM 0 H ARG A 15 -5.129 -6.648 -15.567 1.00 40.01 H new ATOM 0 HA ARG A 15 -4.296 -7.187 -18.298 1.00 44.34 H new ATOM 0 HB2 ARG A 15 -5.321 -4.997 -18.735 1.00 71.44 H new ATOM 0 HB3 ARG A 15 -6.414 -6.036 -17.843 1.00 71.44 H new ATOM 0 HG2 ARG A 15 -6.688 -4.297 -16.440 1.00 70.12 H new ATOM 0 HG3 ARG A 15 -5.108 -4.705 -15.801 1.00 70.12 H new ATOM 0 HD2 ARG A 15 -4.600 -2.555 -16.357 1.00 33.00 H new ATOM 0 HD3 ARG A 15 -4.344 -3.229 -17.954 1.00 33.00 H new ATOM 0 HE ARG A 15 -6.234 -2.111 -18.727 1.00 70.45 H new ATOM 0 HH11 ARG A 15 -6.229 -2.218 -15.199 1.00 20.21 H new ATOM 0 HH12 ARG A 15 -7.609 -1.126 -15.049 1.00 20.21 H new ATOM 0 HH21 ARG A 15 -8.006 -0.707 -18.527 1.00 24.43 H new ATOM 0 HH22 ARG A 15 -8.611 -0.273 -16.924 1.00 24.43 H new ATOM 301 N LEU A 16 -2.515 -5.423 -16.265 1.00 41.33 N ATOM 302 CA LEU A 16 -1.256 -4.705 -16.099 1.00 65.33 C ATOM 303 C LEU A 16 -0.069 -5.658 -16.198 1.00 62.44 C ATOM 304 O LEU A 16 1.051 -5.241 -16.492 1.00 1.15 O ATOM 305 CB LEU A 16 -1.232 -3.982 -14.752 1.00 1.32 C ATOM 306 CG LEU A 16 -0.827 -4.826 -13.543 1.00 61.43 C ATOM 307 CD1 LEU A 16 0.591 -4.491 -13.109 1.00 4.02 C ATOM 308 CD2 LEU A 16 -1.802 -4.616 -12.394 1.00 74.05 C ATOM 0 H LEU A 16 -2.967 -5.690 -15.390 1.00 41.33 H new ATOM 0 HA LEU A 16 -1.177 -3.970 -16.900 1.00 65.33 H new ATOM 0 HB2 LEU A 16 -0.545 -3.139 -14.827 1.00 1.32 H new ATOM 0 HB3 LEU A 16 -2.224 -3.570 -14.566 1.00 1.32 H new ATOM 0 HG LEU A 16 -0.858 -5.877 -13.832 1.00 61.43 H new ATOM 0 HD11 LEU A 16 0.862 -5.101 -12.247 1.00 4.02 H new ATOM 0 HD12 LEU A 16 1.280 -4.694 -13.929 1.00 4.02 H new ATOM 0 HD13 LEU A 16 0.649 -3.437 -12.839 1.00 4.02 H new ATOM 0 HD21 LEU A 16 -1.498 -5.225 -11.543 1.00 74.05 H new ATOM 0 HD22 LEU A 16 -1.804 -3.565 -12.106 1.00 74.05 H new ATOM 0 HD23 LEU A 16 -2.804 -4.908 -12.709 1.00 74.05 H new ATOM 320 N GLN A 17 -0.323 -6.940 -15.954 1.00 55.21 N ATOM 321 CA GLN A 17 0.724 -7.952 -16.018 1.00 2.05 C ATOM 322 C GLN A 17 1.419 -7.932 -17.375 1.00 73.12 C ATOM 323 O GLN A 17 2.597 -8.272 -17.486 1.00 11.25 O ATOM 324 CB GLN A 17 0.139 -9.340 -15.751 1.00 54.22 C ATOM 325 CG GLN A 17 1.185 -10.384 -15.396 1.00 51.32 C ATOM 326 CD GLN A 17 1.245 -11.516 -16.403 1.00 13.14 C ATOM 327 OE1 GLN A 17 1.288 -11.286 -17.611 1.00 41.34 O ATOM 328 NE2 GLN A 17 1.247 -12.748 -15.908 1.00 64.31 N ATOM 0 H GLN A 17 -1.245 -7.302 -15.710 1.00 55.21 H new ATOM 0 HA GLN A 17 1.462 -7.723 -15.249 1.00 2.05 H new ATOM 0 HB2 GLN A 17 -0.583 -9.270 -14.937 1.00 54.22 H new ATOM 0 HB3 GLN A 17 -0.407 -9.671 -16.634 1.00 54.22 H new ATOM 0 HG2 GLN A 17 2.163 -9.906 -15.333 1.00 51.32 H new ATOM 0 HG3 GLN A 17 0.966 -10.792 -14.409 1.00 51.32 H new ATOM 0 HE21 GLN A 17 1.210 -12.892 -14.899 1.00 64.31 H new ATOM 0 HE22 GLN A 17 1.285 -13.550 -16.537 1.00 64.31 H new ATOM 337 N ARG A 18 0.681 -7.533 -18.406 1.00 0.41 N ATOM 338 CA ARG A 18 1.226 -7.470 -19.757 1.00 31.23 C ATOM 339 C ARG A 18 2.135 -6.256 -19.921 1.00 3.04 C ATOM 340 O ARG A 18 3.114 -6.299 -20.665 1.00 43.51 O ATOM 341 CB ARG A 18 0.094 -7.415 -20.784 1.00 72.22 C ATOM 342 CG ARG A 18 0.579 -7.396 -22.224 1.00 51.45 C ATOM 343 CD ARG A 18 1.113 -8.754 -22.651 1.00 4.12 C ATOM 344 NE ARG A 18 0.110 -9.806 -22.510 1.00 51.34 N ATOM 345 CZ ARG A 18 0.392 -11.103 -22.564 1.00 3.44 C ATOM 346 NH1 ARG A 18 1.641 -11.505 -22.753 1.00 22.34 N ATOM 347 NH2 ARG A 18 -0.576 -12.000 -22.427 1.00 41.31 N ATOM 0 H ARG A 18 -0.296 -7.249 -18.331 1.00 0.41 H new ATOM 0 HA ARG A 18 1.817 -8.370 -19.925 1.00 31.23 H new ATOM 0 HB2 ARG A 18 -0.558 -8.277 -20.640 1.00 72.22 H new ATOM 0 HB3 ARG A 18 -0.509 -6.525 -20.601 1.00 72.22 H new ATOM 0 HG2 ARG A 18 -0.240 -7.103 -22.881 1.00 51.45 H new ATOM 0 HG3 ARG A 18 1.361 -6.645 -22.336 1.00 51.45 H new ATOM 0 HD2 ARG A 18 1.442 -8.704 -23.689 1.00 4.12 H new ATOM 0 HD3 ARG A 18 1.988 -9.004 -22.051 1.00 4.12 H new ATOM 0 HE ARG A 18 -0.861 -9.530 -22.362 1.00 51.34 H new ATOM 0 HH11 ARG A 18 2.388 -10.818 -22.857 1.00 22.34 H new ATOM 0 HH12 ARG A 18 1.855 -12.501 -22.794 1.00 22.34 H new ATOM 0 HH21 ARG A 18 -1.538 -11.694 -22.280 1.00 41.31 H new ATOM 0 HH22 ARG A 18 -0.358 -12.996 -22.469 1.00 41.31 H new ATOM 361 N GLN A 19 1.804 -5.176 -19.220 1.00 53.05 N ATOM 362 CA GLN A 19 2.590 -3.950 -19.290 1.00 21.11 C ATOM 363 C GLN A 19 3.884 -4.088 -18.495 1.00 3.21 C ATOM 364 O GLN A 19 4.973 -3.852 -19.018 1.00 2.05 O ATOM 365 CB GLN A 19 1.777 -2.767 -18.762 1.00 11.10 C ATOM 366 CG GLN A 19 0.977 -2.050 -19.838 1.00 32.33 C ATOM 367 CD GLN A 19 0.583 -0.644 -19.432 1.00 50.44 C ATOM 368 OE1 GLN A 19 -0.592 -0.358 -19.201 1.00 11.04 O ATOM 369 NE2 GLN A 19 1.566 0.245 -19.344 1.00 62.45 N ATOM 0 H GLN A 19 0.997 -5.125 -18.598 1.00 53.05 H new ATOM 0 HA GLN A 19 2.844 -3.770 -20.335 1.00 21.11 H new ATOM 0 HB2 GLN A 19 1.095 -3.122 -17.989 1.00 11.10 H new ATOM 0 HB3 GLN A 19 2.453 -2.055 -18.288 1.00 11.10 H new ATOM 0 HG2 GLN A 19 1.565 -2.008 -20.755 1.00 32.33 H new ATOM 0 HG3 GLN A 19 0.078 -2.625 -20.061 1.00 32.33 H new ATOM 0 HE21 GLN A 19 2.526 -0.035 -19.544 1.00 62.45 H new ATOM 0 HE22 GLN A 19 1.361 1.208 -19.076 1.00 62.45 H new ATOM 378 N ALA A 20 3.757 -4.471 -17.229 1.00 3.34 N ATOM 379 CA ALA A 20 4.917 -4.641 -16.362 1.00 71.41 C ATOM 380 C ALA A 20 5.174 -6.116 -16.073 1.00 72.40 C ATOM 381 O ALA A 20 6.192 -6.672 -16.488 1.00 74.04 O ATOM 382 CB ALA A 20 4.723 -3.873 -15.063 1.00 72.03 C ATOM 0 H ALA A 20 2.863 -4.670 -16.781 1.00 3.34 H new ATOM 0 HA ALA A 20 5.789 -4.241 -16.880 1.00 71.41 H new ATOM 0 HB1 ALA A 20 5.597 -4.009 -14.426 1.00 72.03 H new ATOM 0 HB2 ALA A 20 4.596 -2.813 -15.283 1.00 72.03 H new ATOM 0 HB3 ALA A 20 3.837 -4.246 -14.549 1.00 72.03 H new TER 388 ALA A 20