USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 12 HIS : no HD1:sc= -4.44! C(o=-5.9!,f=-13!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -143:sc= -1.44! (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -147:sc= -0.0433 (180deg=-0.515) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.327 -7.430 -4.417 1.00 0.00 N ATOM 2 CA ARG A 1 -5.400 -7.503 -3.301 1.00 0.00 C ATOM 3 C ARG A 1 -6.157 -7.393 -1.975 1.00 0.00 C ATOM 4 O ARG A 1 -5.934 -8.188 -1.061 1.00 0.00 O ATOM 5 CB ARG A 1 -4.356 -6.389 -3.378 1.00 0.00 C ATOM 6 CG ARG A 1 -3.009 -6.932 -3.859 1.00 0.00 C ATOM 7 CD ARG A 1 -2.706 -6.461 -5.283 1.00 0.00 C ATOM 8 NE ARG A 1 -3.667 -7.066 -6.232 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.942 -6.565 -7.443 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.335 -5.447 -7.861 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.830 -7.181 -8.237 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.978 -8.022 -5.198 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.262 -7.772 -4.115 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.406 -6.444 -4.739 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.891 -8.465 -3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.701 -5.609 -4.057 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.237 -5.929 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.218 -6.601 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.019 -8.021 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.766 -5.374 -5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.688 -6.738 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.150 -7.918 -5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.662 -4.976 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.546 -5.067 -8.784 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.296 -8.031 -7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.040 -6.800 -9.160 1.00 0.00 H new ATOM 22 N GLY A 2 -7.034 -6.402 -1.911 1.00 0.00 N ATOM 23 CA GLY A 2 -7.825 -6.179 -0.713 1.00 0.00 C ATOM 24 C GLY A 2 -8.299 -4.726 -0.632 1.00 0.00 C ATOM 25 O GLY A 2 -8.236 -4.106 0.429 1.00 0.00 O ATOM 0 H GLY A 2 -7.214 -5.744 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.686 -6.847 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.232 -6.422 0.169 1.00 0.00 H new ATOM 29 N LEU A 3 -8.762 -4.225 -1.769 1.00 0.00 N ATOM 30 CA LEU A 3 -9.247 -2.856 -1.839 1.00 0.00 C ATOM 31 C LEU A 3 -8.309 -1.945 -1.045 1.00 0.00 C ATOM 32 O LEU A 3 -8.507 -1.737 0.152 1.00 0.00 O ATOM 33 CB LEU A 3 -10.707 -2.782 -1.387 1.00 0.00 C ATOM 34 CG LEU A 3 -11.753 -2.725 -2.503 1.00 0.00 C ATOM 35 CD1 LEU A 3 -11.718 -1.374 -3.219 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.580 -3.894 -3.474 1.00 0.00 C ATOM 0 H LEU A 3 -8.811 -4.741 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.238 -2.500 -2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.918 -3.650 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.828 -1.900 -0.758 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.741 -2.824 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.471 -1.360 -4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.926 -0.578 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.732 -1.220 -3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.335 -3.831 -4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.587 -3.851 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.694 -4.835 -2.935 1.00 0.00 H new ATOM 47 N ARG A 4 -7.309 -1.427 -1.742 1.00 0.00 N ATOM 48 CA ARG A 4 -6.340 -0.543 -1.117 1.00 0.00 C ATOM 49 C ARG A 4 -7.015 0.758 -0.676 1.00 0.00 C ATOM 50 O ARG A 4 -6.817 1.803 -1.295 1.00 0.00 O ATOM 51 CB ARG A 4 -5.193 -0.216 -2.075 1.00 0.00 C ATOM 52 CG ARG A 4 -5.728 0.299 -3.414 1.00 0.00 C ATOM 53 CD ARG A 4 -5.255 -0.584 -4.569 1.00 0.00 C ATOM 54 NE ARG A 4 -5.296 0.179 -5.838 1.00 0.00 N ATOM 55 CZ ARG A 4 -4.675 -0.200 -6.962 1.00 0.00 C ATOM 56 NH1 ARG A 4 -3.958 -1.332 -6.984 1.00 0.00 N ATOM 57 NH2 ARG A 4 -4.769 0.553 -8.067 1.00 0.00 N ATOM 0 H ARG A 4 -7.149 -1.602 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.934 -1.059 -0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.542 0.534 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.587 -1.107 -2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.818 0.320 -3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.393 1.324 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.241 -0.935 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.889 -1.468 -4.645 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.831 1.047 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.885 -1.906 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.485 -1.620 -7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.314 1.415 -8.052 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.296 0.264 -8.923 1.00 0.00 H new ATOM 68 N ARG A 5 -7.798 0.650 0.387 1.00 0.00 N ATOM 69 CA ARG A 5 -8.502 1.804 0.916 1.00 0.00 C ATOM 70 C ARG A 5 -9.325 1.409 2.145 1.00 0.00 C ATOM 71 O ARG A 5 -9.469 2.194 3.079 1.00 0.00 O ATOM 72 CB ARG A 5 -9.432 2.413 -0.137 1.00 0.00 C ATOM 73 CG ARG A 5 -9.035 3.858 -0.449 1.00 0.00 C ATOM 74 CD ARG A 5 -9.669 4.829 0.547 1.00 0.00 C ATOM 75 NE ARG A 5 -8.785 5.999 0.745 1.00 0.00 N ATOM 76 CZ ARG A 5 -8.663 7.007 -0.132 1.00 0.00 C ATOM 77 NH1 ARG A 5 -9.369 6.990 -1.271 1.00 0.00 N ATOM 78 NH2 ARG A 5 -7.838 8.027 0.130 1.00 0.00 N ATOM 0 H ARG A 5 -7.960 -0.219 0.896 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.755 2.546 1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.395 1.817 -1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.461 2.384 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.950 3.956 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.348 4.114 -1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.642 5.156 0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.840 4.327 1.499 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.234 6.042 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.998 6.212 -1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.278 7.755 -1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.301 8.039 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.746 8.793 -0.537 1.00 0.00 H new ATOM 89 N LEU A 6 -9.840 0.188 2.102 1.00 0.00 N ATOM 90 CA LEU A 6 -10.644 -0.324 3.200 1.00 0.00 C ATOM 91 C LEU A 6 -9.767 -0.457 4.447 1.00 0.00 C ATOM 92 O LEU A 6 -10.275 -0.470 5.568 1.00 0.00 O ATOM 93 CB LEU A 6 -11.339 -1.623 2.795 1.00 0.00 C ATOM 94 CG LEU A 6 -12.451 -1.491 1.751 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.645 -2.803 0.989 1.00 0.00 C ATOM 96 CD2 LEU A 6 -13.752 -1.003 2.393 1.00 0.00 C ATOM 0 H LEU A 6 -9.716 -0.461 1.325 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.445 0.374 3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.586 -2.310 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.760 -2.081 3.690 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.149 -0.737 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.440 -2.682 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.718 -3.069 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.915 -3.594 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.525 -0.918 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.071 -1.714 3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.588 -0.029 2.853 1.00 0.00 H new ATOM 107 N GLY A 7 -8.468 -0.554 4.212 1.00 0.00 N ATOM 108 CA GLY A 7 -7.516 -0.688 5.302 1.00 0.00 C ATOM 109 C GLY A 7 -6.086 -0.809 4.770 1.00 0.00 C ATOM 110 O GLY A 7 -5.147 -0.310 5.387 1.00 0.00 O ATOM 0 H GLY A 7 -8.051 -0.543 3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.590 0.176 5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.762 -1.567 5.898 1.00 0.00 H new ATOM 114 N ARG A 8 -5.967 -1.474 3.631 1.00 0.00 N ATOM 115 CA ARG A 8 -4.669 -1.668 3.010 1.00 0.00 C ATOM 116 C ARG A 8 -4.303 -0.454 2.155 1.00 0.00 C ATOM 117 O ARG A 8 -4.040 -0.587 0.961 1.00 0.00 O ATOM 118 CB ARG A 8 -4.657 -2.923 2.133 1.00 0.00 C ATOM 119 CG ARG A 8 -4.241 -4.153 2.941 1.00 0.00 C ATOM 120 CD ARG A 8 -4.875 -5.423 2.375 1.00 0.00 C ATOM 121 NE ARG A 8 -6.306 -5.485 2.751 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.032 -6.611 2.766 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.465 -7.777 2.425 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.323 -6.572 3.121 1.00 0.00 N ATOM 0 H ARG A 8 -6.749 -1.886 3.122 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.936 -1.790 3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.647 -3.082 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.969 -2.782 1.299 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.155 -4.249 2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.540 -4.026 3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.775 -5.437 1.290 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.352 -6.301 2.755 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.768 -4.615 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.482 -7.806 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.017 -8.635 2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.754 -5.685 3.380 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.875 -7.430 3.132 1.00 0.00 H new ATOM 135 N LYS A 9 -4.300 0.704 2.798 1.00 0.00 N ATOM 136 CA LYS A 9 -3.971 1.941 2.111 1.00 0.00 C ATOM 137 C LYS A 9 -3.079 2.799 3.012 1.00 0.00 C ATOM 138 O LYS A 9 -2.069 3.336 2.560 1.00 0.00 O ATOM 139 CB LYS A 9 -5.244 2.654 1.651 1.00 0.00 C ATOM 140 CG LYS A 9 -4.914 3.984 0.972 1.00 0.00 C ATOM 141 CD LYS A 9 -4.469 3.765 -0.475 1.00 0.00 C ATOM 142 CE LYS A 9 -2.958 3.954 -0.620 1.00 0.00 C ATOM 143 NZ LYS A 9 -2.525 3.634 -1.998 1.00 0.00 N ATOM 0 H LYS A 9 -4.520 0.812 3.788 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.404 1.732 1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.793 2.015 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.895 2.831 2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.789 4.634 0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.125 4.493 1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.746 2.761 -0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.991 4.464 -1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.689 4.982 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.436 3.312 0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.497 3.768 -2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.764 2.646 -2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.010 4.264 -2.669 1.00 0.00 H new ATOM 153 N ILE A 10 -3.483 2.900 4.269 1.00 0.00 N ATOM 154 CA ILE A 10 -2.734 3.682 5.236 1.00 0.00 C ATOM 155 C ILE A 10 -1.280 3.206 5.254 1.00 0.00 C ATOM 156 O ILE A 10 -0.363 3.988 5.002 1.00 0.00 O ATOM 157 CB ILE A 10 -3.413 3.633 6.607 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.886 4.030 6.503 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.657 4.489 7.625 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.658 3.606 7.755 1.00 0.00 C ATOM 0 H ILE A 10 -4.321 2.452 4.640 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.723 4.733 4.948 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.382 2.605 6.967 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.967 5.109 6.369 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.330 3.565 5.623 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.161 4.436 8.590 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.637 4.117 7.727 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.634 5.524 7.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.703 3.900 7.655 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.595 2.524 7.872 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.226 4.091 8.630 1.00 0.00 H new ATOM 171 N ALA A 11 -1.113 1.927 5.552 1.00 0.00 N ATOM 172 CA ALA A 11 0.215 1.337 5.606 1.00 0.00 C ATOM 173 C ALA A 11 0.599 0.830 4.215 1.00 0.00 C ATOM 174 O ALA A 11 0.564 1.585 3.244 1.00 0.00 O ATOM 175 CB ALA A 11 0.239 0.226 6.659 1.00 0.00 C ATOM 0 H ALA A 11 -1.875 1.281 5.759 1.00 0.00 H new ATOM 0 HA ALA A 11 0.954 2.082 5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.235 -0.216 6.699 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.012 0.643 7.634 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.488 -0.542 6.395 1.00 0.00 H new ATOM 181 N HIS A 12 0.955 -0.446 4.163 1.00 0.00 N ATOM 182 CA HIS A 12 1.344 -1.062 2.904 1.00 0.00 C ATOM 183 C HIS A 12 2.365 -0.173 2.193 1.00 0.00 C ATOM 184 O HIS A 12 2.031 0.923 1.741 1.00 0.00 O ATOM 185 CB HIS A 12 0.116 -1.363 2.044 1.00 0.00 C ATOM 186 CG HIS A 12 -0.290 -2.817 2.043 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.395 -3.787 2.752 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.318 -3.455 1.414 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.203 -4.954 2.550 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.264 -4.745 1.720 1.00 0.00 N ATOM 0 H HIS A 12 0.982 -1.069 4.970 1.00 0.00 H new ATOM 0 HA HIS A 12 1.823 -2.022 3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.721 -0.763 2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.318 -1.052 1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.053 -2.989 0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.098 -5.903 2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.910 -5.462 1.389 1.00 0.00 H new ATOM 197 N GLY A 13 3.589 -0.676 2.114 1.00 0.00 N ATOM 198 CA GLY A 13 4.660 0.059 1.463 1.00 0.00 C ATOM 199 C GLY A 13 5.489 0.839 2.486 1.00 0.00 C ATOM 200 O GLY A 13 6.482 1.475 2.130 1.00 0.00 O ATOM 0 H GLY A 13 3.862 -1.584 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.303 -0.633 0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.240 0.747 0.729 1.00 0.00 H new ATOM 204 N VAL A 14 5.052 0.766 3.735 1.00 0.00 N ATOM 205 CA VAL A 14 5.740 1.458 4.810 1.00 0.00 C ATOM 206 C VAL A 14 5.863 0.524 6.015 1.00 0.00 C ATOM 207 O VAL A 14 6.928 0.423 6.622 1.00 0.00 O ATOM 208 CB VAL A 14 5.018 2.767 5.138 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.906 2.535 6.164 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.003 3.829 5.630 1.00 0.00 C ATOM 0 H VAL A 14 4.229 0.238 4.026 1.00 0.00 H new ATOM 0 HA VAL A 14 6.751 1.729 4.504 1.00 0.00 H new ATOM 0 HB VAL A 14 4.559 3.136 4.221 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.408 3.480 6.381 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.182 1.827 5.762 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.336 2.133 7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.464 4.749 5.856 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.504 3.472 6.530 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.745 4.024 4.855 1.00 0.00 H new ATOM 220 N LYS A 15 4.758 -0.137 6.325 1.00 0.00 N ATOM 221 CA LYS A 15 4.727 -1.062 7.447 1.00 0.00 C ATOM 222 C LYS A 15 5.569 -2.293 7.110 1.00 0.00 C ATOM 223 O LYS A 15 6.149 -2.915 7.999 1.00 0.00 O ATOM 224 CB LYS A 15 3.284 -1.389 7.832 1.00 0.00 C ATOM 225 CG LYS A 15 3.226 -2.599 8.766 1.00 0.00 C ATOM 226 CD LYS A 15 2.381 -2.297 10.006 1.00 0.00 C ATOM 227 CE LYS A 15 1.533 -3.506 10.399 1.00 0.00 C ATOM 228 NZ LYS A 15 1.639 -3.764 11.852 1.00 0.00 N ATOM 0 H LYS A 15 3.876 -0.051 5.819 1.00 0.00 H new ATOM 0 HA LYS A 15 5.171 -0.604 8.331 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.830 -0.527 8.320 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.701 -1.591 6.933 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.806 -3.453 8.235 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.235 -2.877 9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.032 -2.020 10.835 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.733 -1.442 9.810 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.491 -3.330 10.130 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.862 -4.384 9.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.057 -4.589 12.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.631 -3.953 12.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.304 -2.932 12.378 1.00 0.00 H new ATOM 238 N LYS A 16 5.608 -2.609 5.824 1.00 0.00 N ATOM 239 CA LYS A 16 6.371 -3.758 5.359 1.00 0.00 C ATOM 240 C LYS A 16 7.576 -3.271 4.554 1.00 0.00 C ATOM 241 O LYS A 16 8.648 -3.872 4.608 1.00 0.00 O ATOM 242 CB LYS A 16 5.467 -4.723 4.591 1.00 0.00 C ATOM 243 CG LYS A 16 4.051 -4.158 4.453 1.00 0.00 C ATOM 244 CD LYS A 16 3.291 -4.254 5.778 1.00 0.00 C ATOM 245 CE LYS A 16 1.894 -3.645 5.653 1.00 0.00 C ATOM 246 NZ LYS A 16 0.913 -4.674 5.246 1.00 0.00 N ATOM 0 H LYS A 16 5.125 -2.091 5.090 1.00 0.00 H new ATOM 0 HA LYS A 16 6.761 -4.326 6.204 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.886 -4.910 3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.431 -5.682 5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.100 -3.117 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.511 -4.704 3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.211 -5.298 6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.848 -3.737 6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.596 -3.207 6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.907 -2.838 4.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.219 -4.254 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.407 -5.455 4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.423 -5.038 6.088 1.00 0.00 H new ATOM 256 N TYR A 17 7.362 -2.185 3.825 1.00 0.00 N ATOM 257 CA TYR A 17 8.419 -1.611 3.008 1.00 0.00 C ATOM 258 C TYR A 17 9.288 -0.658 3.829 1.00 0.00 C ATOM 259 O TYR A 17 10.414 -0.995 4.191 1.00 0.00 O ATOM 260 CB TYR A 17 7.715 -0.819 1.905 1.00 0.00 C ATOM 261 CG TYR A 17 7.411 -1.638 0.647 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.841 -2.889 0.761 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.708 -1.124 -0.598 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.556 -3.660 -0.421 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.422 -1.895 -1.781 1.00 0.00 C ATOM 266 CZ TYR A 17 6.860 -3.125 -1.635 1.00 0.00 C ATOM 267 OH TYR A 17 6.591 -3.852 -2.751 1.00 0.00 O ATOM 0 H TYR A 17 6.473 -1.687 3.783 1.00 0.00 H new ATOM 0 HA TYR A 17 9.067 -2.393 2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.781 -0.418 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.337 0.033 1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.609 -3.290 1.737 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.154 -0.145 -0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.111 -4.641 -0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.649 -1.505 -2.762 1.00 0.00 H new ATOM 0 HH TYR A 17 6.860 -3.344 -3.545 1.00 0.00 H new ATOM 276 N GLY A 18 8.732 0.515 4.100 1.00 0.00 N ATOM 277 CA GLY A 18 9.443 1.520 4.871 1.00 0.00 C ATOM 278 C GLY A 18 9.633 2.803 4.057 1.00 0.00 C ATOM 279 O GLY A 18 9.498 3.904 4.588 1.00 0.00 O ATOM 0 H GLY A 18 7.797 0.791 3.799 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.890 1.742 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.415 1.130 5.175 1.00 0.00 H new ATOM 283 N PRO A 19 9.952 2.612 2.749 1.00 0.00 N ATOM 284 CA PRO A 19 10.163 3.740 1.857 1.00 0.00 C ATOM 285 C PRO A 19 8.831 4.391 1.474 1.00 0.00 C ATOM 286 O PRO A 19 8.524 5.494 1.923 1.00 0.00 O ATOM 287 CB PRO A 19 10.908 3.165 0.664 1.00 0.00 C ATOM 288 CG PRO A 19 10.680 1.663 0.714 1.00 0.00 C ATOM 289 CD PRO A 19 10.120 1.323 2.086 1.00 0.00 C ATOM 0 HA PRO A 19 10.739 4.541 2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.534 3.586 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.971 3.401 0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.986 1.356 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.614 1.129 0.540 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.171 0.793 2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.800 0.678 2.642 1.00 0.00 H new ATOM 294 N THR A 20 8.078 3.680 0.649 1.00 0.00 N ATOM 295 CA THR A 20 6.787 4.174 0.200 1.00 0.00 C ATOM 296 C THR A 20 6.151 5.056 1.276 1.00 0.00 C ATOM 297 O THR A 20 5.327 4.587 2.060 1.00 0.00 O ATOM 298 CB THR A 20 5.927 2.969 -0.185 1.00 0.00 C ATOM 299 OG1 THR A 20 5.760 3.098 -1.595 1.00 0.00 O ATOM 300 CG2 THR A 20 4.504 3.065 0.367 1.00 0.00 C ATOM 0 H THR A 20 8.337 2.765 0.279 1.00 0.00 H new ATOM 0 HA THR A 20 6.891 4.811 -0.679 1.00 0.00 H new ATOM 0 HB THR A 20 6.398 2.056 0.180 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.215 2.355 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.936 2.185 0.065 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.539 3.118 1.455 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.021 3.960 -0.025 1.00 0.00 H new ATOM 308 N VAL A 21 6.556 6.318 1.277 1.00 0.00 N ATOM 309 CA VAL A 21 6.035 7.268 2.244 1.00 0.00 C ATOM 310 C VAL A 21 4.613 6.864 2.638 1.00 0.00 C ATOM 311 O VAL A 21 3.845 6.389 1.802 1.00 0.00 O ATOM 312 CB VAL A 21 6.116 8.688 1.678 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.620 8.674 0.232 1.00 0.00 C ATOM 314 CG2 VAL A 21 4.765 9.398 1.780 1.00 0.00 C ATOM 0 H VAL A 21 7.238 6.704 0.624 1.00 0.00 H new ATOM 0 HA VAL A 21 6.639 7.257 3.151 1.00 0.00 H new ATOM 0 HB VAL A 21 6.834 9.247 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.668 9.695 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.613 8.227 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.937 8.090 -0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.851 10.405 1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.017 8.840 1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.462 9.456 2.826 1.00 0.00 H new ATOM 324 N LEU A 22 4.307 7.064 3.911 1.00 0.00 N ATOM 325 CA LEU A 22 2.991 6.726 4.427 1.00 0.00 C ATOM 326 C LEU A 22 2.992 6.869 5.950 1.00 0.00 C ATOM 327 O LEU A 22 2.376 7.785 6.491 1.00 0.00 O ATOM 328 CB LEU A 22 2.566 5.339 3.939 1.00 0.00 C ATOM 329 CG LEU A 22 1.240 5.273 3.178 1.00 0.00 C ATOM 330 CD1 LEU A 22 0.201 6.204 3.806 1.00 0.00 C ATOM 331 CD2 LEU A 22 1.446 5.566 1.691 1.00 0.00 C ATOM 0 H LEU A 22 4.948 7.456 4.601 1.00 0.00 H new ATOM 0 HA LEU A 22 2.241 7.418 4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.352 4.946 3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.500 4.676 4.802 1.00 0.00 H new ATOM 0 HG LEU A 22 0.852 4.257 3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.732 6.138 3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.025 5.908 4.840 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.568 7.230 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.488 5.513 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.868 6.564 1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.129 4.830 1.266 1.00 0.00 H new ATOM 342 N ARG A 23 3.691 5.946 6.596 1.00 0.00 N ATOM 343 CA ARG A 23 3.780 5.959 8.047 1.00 0.00 C ATOM 344 C ARG A 23 5.086 6.619 8.494 1.00 0.00 C ATOM 345 O ARG A 23 5.409 6.625 9.680 1.00 0.00 O ATOM 346 CB ARG A 23 3.716 4.540 8.614 1.00 0.00 C ATOM 347 CG ARG A 23 2.330 3.927 8.402 1.00 0.00 C ATOM 348 CD ARG A 23 1.373 4.329 9.526 1.00 0.00 C ATOM 349 NE ARG A 23 0.428 3.224 9.805 1.00 0.00 N ATOM 350 CZ ARG A 23 0.689 2.206 10.637 1.00 0.00 C ATOM 351 NH1 ARG A 23 1.866 2.145 11.273 1.00 0.00 N ATOM 352 NH2 ARG A 23 -0.228 1.248 10.829 1.00 0.00 N ATOM 0 H ARG A 23 4.199 5.187 6.143 1.00 0.00 H new ATOM 0 HA ARG A 23 2.932 6.530 8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.470 3.918 8.132 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.950 4.559 9.678 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.927 4.253 7.443 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.412 2.841 8.361 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.938 4.572 10.426 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.823 5.226 9.243 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.477 3.238 9.335 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.564 2.873 11.124 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.064 1.370 11.906 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.123 1.294 10.342 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.031 0.473 11.462 1.00 0.00 H new ATOM 363 N ILE A 24 5.800 7.162 7.519 1.00 0.00 N ATOM 364 CA ILE A 24 7.064 7.825 7.796 1.00 0.00 C ATOM 365 C ILE A 24 6.991 9.275 7.314 1.00 0.00 C ATOM 366 O ILE A 24 7.418 10.189 8.020 1.00 0.00 O ATOM 367 CB ILE A 24 8.227 7.034 7.192 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.922 6.626 5.749 1.00 0.00 C ATOM 369 CG2 ILE A 24 8.583 5.830 8.065 1.00 0.00 C ATOM 370 CD1 ILE A 24 9.191 6.639 4.896 1.00 0.00 C ATOM 0 H ILE A 24 5.528 7.157 6.536 1.00 0.00 H new ATOM 0 HA ILE A 24 7.252 7.855 8.869 1.00 0.00 H new ATOM 0 HB ILE A 24 9.103 7.682 7.165 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.480 5.630 5.735 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.186 7.307 5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.412 5.285 7.613 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.873 6.174 9.058 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.718 5.172 8.147 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.946 6.345 3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.617 7.642 4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.916 5.939 5.311 1.00 0.00 H new ATOM 381 N ILE A 25 6.446 9.442 6.119 1.00 0.00 N ATOM 382 CA ILE A 25 6.312 10.766 5.536 1.00 0.00 C ATOM 383 C ILE A 25 4.827 11.105 5.390 1.00 0.00 C ATOM 384 O ILE A 25 4.421 12.243 5.620 1.00 0.00 O ATOM 385 CB ILE A 25 7.096 10.857 4.225 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.026 9.652 4.059 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.853 12.184 4.132 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.977 9.854 2.878 1.00 0.00 C ATOM 0 H ILE A 25 6.092 8.682 5.538 1.00 0.00 H new ATOM 0 HA ILE A 25 6.749 11.518 6.193 1.00 0.00 H new ATOM 0 HB ILE A 25 6.387 10.832 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.601 9.503 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.434 8.750 3.904 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.402 12.224 3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.144 13.011 4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.552 12.263 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.627 8.984 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.399 9.978 1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.584 10.743 3.048 1.00 0.00 H new ATOM 399 N ARG A 26 4.058 10.097 5.004 1.00 0.00 N ATOM 400 CA ARG A 26 2.627 10.274 4.822 1.00 0.00 C ATOM 401 C ARG A 26 2.345 11.566 4.055 1.00 0.00 C ATOM 402 O ARG A 26 1.209 12.036 4.019 1.00 0.00 O ATOM 403 CB ARG A 26 1.903 10.320 6.170 1.00 0.00 C ATOM 404 CG ARG A 26 2.883 10.112 7.326 1.00 0.00 C ATOM 405 CD ARG A 26 2.196 9.430 8.510 1.00 0.00 C ATOM 406 NE ARG A 26 2.037 10.389 9.626 1.00 0.00 N ATOM 407 CZ ARG A 26 1.128 10.263 10.603 1.00 0.00 C ATOM 408 NH1 ARG A 26 0.291 9.216 10.607 1.00 0.00 N ATOM 409 NH2 ARG A 26 1.056 11.182 11.575 1.00 0.00 N ATOM 0 H ARG A 26 4.399 9.155 4.812 1.00 0.00 H new ATOM 0 HA ARG A 26 2.257 9.422 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.399 11.280 6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.132 9.550 6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.724 9.505 6.990 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.289 11.073 7.641 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.221 9.050 8.205 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.784 8.573 8.838 1.00 0.00 H new ATOM 0 HE ARG A 26 2.659 11.197 9.653 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.346 8.516 9.867 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.401 9.119 11.350 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.693 11.978 11.572 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.364 11.085 12.318 1.00 0.00 H new ATOM 420 N ILE A 27 3.399 12.106 3.460 1.00 0.00 N ATOM 421 CA ILE A 27 3.280 13.335 2.695 1.00 0.00 C ATOM 422 C ILE A 27 3.745 13.085 1.259 1.00 0.00 C ATOM 423 O ILE A 27 3.053 13.440 0.307 1.00 0.00 O ATOM 424 CB ILE A 27 4.023 14.476 3.393 1.00 0.00 C ATOM 425 CG1 ILE A 27 3.605 14.585 4.862 1.00 0.00 C ATOM 426 CG2 ILE A 27 3.832 15.795 2.643 1.00 0.00 C ATOM 427 CD1 ILE A 27 4.828 14.585 5.782 1.00 0.00 C ATOM 0 H ILE A 27 4.340 11.714 3.493 1.00 0.00 H new ATOM 0 HA ILE A 27 2.238 13.650 2.642 1.00 0.00 H new ATOM 0 HB ILE A 27 5.089 14.249 3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.031 15.499 5.014 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.951 13.752 5.120 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.370 16.589 3.160 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.218 15.696 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.771 16.041 2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.503 14.663 6.819 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.386 13.659 5.646 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.467 15.433 5.537 1.00 0.00 H new ATOM 438 N ALA A 28 4.917 12.476 1.150 1.00 0.00 N ATOM 439 CA ALA A 28 5.484 12.175 -0.154 1.00 0.00 C ATOM 440 C ALA A 28 5.853 13.481 -0.860 1.00 0.00 C ATOM 441 O ALA A 28 5.719 13.592 -2.078 1.00 0.00 O ATOM 442 CB ALA A 28 4.491 11.337 -0.961 1.00 0.00 C ATOM 0 H ALA A 28 5.489 12.183 1.942 1.00 0.00 H new ATOM 0 HA ALA A 28 6.397 11.588 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.916 11.111 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.285 10.407 -0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.563 11.895 -1.089 1.00 0.00 H new ATOM 448 N GLY A 29 6.310 14.438 -0.065 1.00 0.00 N ATOM 449 CA GLY A 29 6.699 15.732 -0.598 1.00 0.00 C ATOM 450 C GLY A 29 7.778 15.581 -1.671 1.00 0.00 C ATOM 451 O GLY A 29 8.937 15.304 -1.358 1.00 0.00 O ATOM 0 H GLY A 29 6.419 14.342 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.828 16.232 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.069 16.365 0.208 1.00 0.00 H new TER 455 GLY A 29