USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 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 Single : A 1 ARG N :NH3+ 165:sc= -0.0495 (180deg=-0.372) USER MOD Single : A 9 LYS NZ :NH3+ -109:sc= -1.8 (180deg=-3.61!) USER MOD Single : A 12 HIS : no HD1:sc= -23.4! C(o=-23!,f=-35!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0.824 (180deg=0.558) 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 -1.882 13.839 2.178 1.00 0.00 N ATOM 2 CA ARG A 1 -1.026 12.822 1.593 1.00 0.00 C ATOM 3 C ARG A 1 -1.845 11.578 1.238 1.00 0.00 C ATOM 4 O ARG A 1 -1.322 10.464 1.239 1.00 0.00 O ATOM 5 CB ARG A 1 0.097 12.426 2.554 1.00 0.00 C ATOM 6 CG ARG A 1 1.467 12.574 1.889 1.00 0.00 C ATOM 7 CD ARG A 1 1.838 14.048 1.722 1.00 0.00 C ATOM 8 NE ARG A 1 1.600 14.475 0.327 1.00 0.00 N ATOM 9 CZ ARG A 1 1.935 15.679 -0.160 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.526 16.582 0.636 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.680 15.979 -1.440 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.295 14.562 2.642 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.453 14.284 1.431 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.511 13.401 2.881 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.584 13.242 0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.053 13.050 3.447 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.044 11.395 2.878 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.224 12.071 2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.457 12.085 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.247 14.660 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.885 14.200 1.984 1.00 0.00 H new ATOM 0 HE ARG A 1 1.152 13.812 -0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.720 16.353 1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.781 17.498 0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.231 15.292 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.935 16.895 -1.810 1.00 0.00 H new ATOM 22 N GLY A 2 -3.115 11.811 0.943 1.00 0.00 N ATOM 23 CA GLY A 2 -4.012 10.724 0.586 1.00 0.00 C ATOM 24 C GLY A 2 -5.470 11.111 0.836 1.00 0.00 C ATOM 25 O GLY A 2 -5.803 12.295 0.873 1.00 0.00 O ATOM 0 H GLY A 2 -3.545 12.736 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.876 10.466 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.763 9.836 1.168 1.00 0.00 H new ATOM 29 N LEU A 3 -6.300 10.092 1.004 1.00 0.00 N ATOM 30 CA LEU A 3 -7.715 10.312 1.250 1.00 0.00 C ATOM 31 C LEU A 3 -8.338 9.028 1.802 1.00 0.00 C ATOM 32 O LEU A 3 -9.366 8.571 1.307 1.00 0.00 O ATOM 33 CB LEU A 3 -8.403 10.835 -0.014 1.00 0.00 C ATOM 34 CG LEU A 3 -8.316 12.344 -0.247 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.306 12.672 -1.349 1.00 0.00 C ATOM 36 CD2 LEU A 3 -9.696 12.934 -0.542 1.00 0.00 C ATOM 0 H LEU A 3 -6.020 9.112 0.975 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.855 11.085 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.969 10.328 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.455 10.553 0.025 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.955 12.810 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.264 13.751 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.321 12.306 -1.060 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.613 12.192 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.605 14.008 -0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.108 12.466 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.359 12.749 0.303 1.00 0.00 H new ATOM 47 N ARG A 4 -7.688 8.483 2.819 1.00 0.00 N ATOM 48 CA ARG A 4 -8.164 7.261 3.445 1.00 0.00 C ATOM 49 C ARG A 4 -7.817 7.256 4.933 1.00 0.00 C ATOM 50 O ARG A 4 -7.301 8.241 5.458 1.00 0.00 O ATOM 51 CB ARG A 4 -7.551 6.028 2.779 1.00 0.00 C ATOM 52 CG ARG A 4 -7.962 5.935 1.308 1.00 0.00 C ATOM 53 CD ARG A 4 -6.921 6.604 0.406 1.00 0.00 C ATOM 54 NE ARG A 4 -6.793 5.850 -0.862 1.00 0.00 N ATOM 55 CZ ARG A 4 -5.829 6.065 -1.767 1.00 0.00 C ATOM 56 NH1 ARG A 4 -4.903 7.008 -1.550 1.00 0.00 N ATOM 57 NH2 ARG A 4 -5.790 5.332 -2.890 1.00 0.00 N ATOM 0 H ARG A 4 -6.834 8.866 3.226 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.247 7.225 3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.465 6.073 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.870 5.129 3.307 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.077 4.889 1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.932 6.412 1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.214 7.633 0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.958 6.643 0.915 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.481 5.123 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.931 7.563 -0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.169 7.171 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.494 4.612 -3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.057 5.495 -3.580 1.00 0.00 H new ATOM 68 N ARG A 5 -8.111 6.134 5.575 1.00 0.00 N ATOM 69 CA ARG A 5 -7.837 5.987 6.993 1.00 0.00 C ATOM 70 C ARG A 5 -8.366 4.644 7.501 1.00 0.00 C ATOM 71 O ARG A 5 -8.547 4.458 8.703 1.00 0.00 O ATOM 72 CB ARG A 5 -8.479 7.118 7.799 1.00 0.00 C ATOM 73 CG ARG A 5 -8.125 7.004 9.282 1.00 0.00 C ATOM 74 CD ARG A 5 -9.377 6.765 10.130 1.00 0.00 C ATOM 75 NE ARG A 5 -9.175 7.298 11.493 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.201 8.602 11.803 1.00 0.00 C ATOM 77 NH1 ARG A 5 -9.420 9.513 10.844 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.007 8.995 13.069 1.00 0.00 N ATOM 0 H ARG A 5 -8.537 5.317 5.137 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.756 6.029 7.127 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.142 8.080 7.414 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.562 7.087 7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.420 6.185 9.429 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.627 7.916 9.612 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.238 7.247 9.666 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.596 5.698 10.177 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.005 6.631 12.246 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.567 9.214 9.880 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.440 10.505 11.078 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.839 8.302 13.798 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.027 9.987 13.304 1.00 0.00 H new ATOM 89 N LEU A 6 -8.598 3.741 6.558 1.00 0.00 N ATOM 90 CA LEU A 6 -9.104 2.420 6.894 1.00 0.00 C ATOM 91 C LEU A 6 -7.962 1.572 7.456 1.00 0.00 C ATOM 92 O LEU A 6 -8.195 0.494 8.001 1.00 0.00 O ATOM 93 CB LEU A 6 -9.802 1.792 5.689 1.00 0.00 C ATOM 94 CG LEU A 6 -11.002 2.561 5.131 1.00 0.00 C ATOM 95 CD1 LEU A 6 -11.089 2.417 3.610 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.297 2.129 5.822 1.00 0.00 C ATOM 0 H LEU A 6 -8.445 3.898 5.562 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.864 2.488 7.672 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.069 1.673 4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.134 0.792 5.968 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.858 3.620 5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.951 2.973 3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.180 2.811 3.155 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.198 1.364 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.135 2.690 5.408 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.458 1.063 5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.222 2.326 6.891 1.00 0.00 H new ATOM 107 N GLY A 7 -6.753 2.089 7.306 1.00 0.00 N ATOM 108 CA GLY A 7 -5.574 1.392 7.793 1.00 0.00 C ATOM 109 C GLY A 7 -4.811 0.735 6.640 1.00 0.00 C ATOM 110 O GLY A 7 -3.609 0.944 6.486 1.00 0.00 O ATOM 0 H GLY A 7 -6.563 2.983 6.854 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.921 2.093 8.313 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.869 0.633 8.518 1.00 0.00 H new ATOM 114 N ARG A 8 -5.542 -0.048 5.859 1.00 0.00 N ATOM 115 CA ARG A 8 -4.950 -0.737 4.727 1.00 0.00 C ATOM 116 C ARG A 8 -5.027 0.138 3.473 1.00 0.00 C ATOM 117 O ARG A 8 -5.182 -0.372 2.364 1.00 0.00 O ATOM 118 CB ARG A 8 -5.662 -2.065 4.456 1.00 0.00 C ATOM 119 CG ARG A 8 -4.815 -3.248 4.937 1.00 0.00 C ATOM 120 CD ARG A 8 -3.675 -3.537 3.961 1.00 0.00 C ATOM 121 NE ARG A 8 -3.784 -4.923 3.452 1.00 0.00 N ATOM 122 CZ ARG A 8 -3.415 -6.009 4.145 1.00 0.00 C ATOM 123 NH1 ARG A 8 -2.909 -5.877 5.379 1.00 0.00 N ATOM 124 NH2 ARG A 8 -3.550 -7.227 3.603 1.00 0.00 N ATOM 0 H ARG A 8 -6.539 -0.220 5.989 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.907 -0.939 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.627 -2.074 4.962 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.860 -2.165 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.407 -3.031 5.924 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.444 -4.132 5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.709 -2.832 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.715 -3.398 4.458 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.164 -5.060 2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.805 -4.950 5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.628 -6.704 5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.934 -7.327 2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.269 -8.054 4.130 1.00 0.00 H new ATOM 135 N LYS A 9 -4.915 1.439 3.693 1.00 0.00 N ATOM 136 CA LYS A 9 -4.970 2.390 2.595 1.00 0.00 C ATOM 137 C LYS A 9 -3.748 3.308 2.658 1.00 0.00 C ATOM 138 O LYS A 9 -3.106 3.565 1.641 1.00 0.00 O ATOM 139 CB LYS A 9 -6.303 3.141 2.602 1.00 0.00 C ATOM 140 CG LYS A 9 -7.380 2.339 3.336 1.00 0.00 C ATOM 141 CD LYS A 9 -7.763 1.085 2.545 1.00 0.00 C ATOM 142 CE LYS A 9 -8.039 -0.091 3.485 1.00 0.00 C ATOM 143 NZ LYS A 9 -9.471 -0.462 3.441 1.00 0.00 N ATOM 0 H LYS A 9 -4.786 1.857 4.614 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.929 1.869 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.176 4.111 3.083 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.622 3.333 1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.017 2.054 4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.262 2.961 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.647 1.288 1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.959 0.825 1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.426 -0.946 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.757 0.176 4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.928 -0.188 4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.933 0.030 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.559 -1.490 3.308 1.00 0.00 H new ATOM 153 N ILE A 10 -3.462 3.775 3.865 1.00 0.00 N ATOM 154 CA ILE A 10 -2.327 4.660 4.074 1.00 0.00 C ATOM 155 C ILE A 10 -1.107 4.099 3.343 1.00 0.00 C ATOM 156 O ILE A 10 -0.465 4.804 2.565 1.00 0.00 O ATOM 157 CB ILE A 10 -2.096 4.889 5.570 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.363 5.416 6.246 1.00 0.00 C ATOM 159 CG2 ILE A 10 -0.896 5.809 5.805 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.292 5.231 7.763 1.00 0.00 C ATOM 0 H ILE A 10 -3.995 3.558 4.707 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.528 5.644 3.651 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.861 3.929 6.030 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.493 6.472 6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.234 4.892 5.852 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.754 5.955 6.876 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.001 5.356 5.379 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.077 6.772 5.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.205 5.614 8.219 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.187 4.171 7.996 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.434 5.776 8.156 1.00 0.00 H new ATOM 171 N ALA A 11 -0.822 2.834 3.616 1.00 0.00 N ATOM 172 CA ALA A 11 0.310 2.169 2.994 1.00 0.00 C ATOM 173 C ALA A 11 0.180 0.657 3.190 1.00 0.00 C ATOM 174 O ALA A 11 -0.719 0.194 3.892 1.00 0.00 O ATOM 175 CB ALA A 11 1.611 2.724 3.575 1.00 0.00 C ATOM 0 H ALA A 11 -1.356 2.252 4.261 1.00 0.00 H new ATOM 0 HA ALA A 11 0.325 2.361 1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.460 2.225 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.668 3.795 3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.633 2.548 4.651 1.00 0.00 H new ATOM 181 N HIS A 12 1.091 -0.070 2.558 1.00 0.00 N ATOM 182 CA HIS A 12 1.089 -1.519 2.655 1.00 0.00 C ATOM 183 C HIS A 12 2.526 -2.040 2.588 1.00 0.00 C ATOM 184 O HIS A 12 2.901 -2.939 3.338 1.00 0.00 O ATOM 185 CB HIS A 12 0.183 -2.135 1.589 1.00 0.00 C ATOM 186 CG HIS A 12 0.903 -2.503 0.312 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.278 -2.436 0.180 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.421 -2.940 -0.888 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.600 -2.819 -1.046 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.448 -3.131 -1.708 1.00 0.00 N ATOM 0 H HIS A 12 1.835 0.318 1.977 1.00 0.00 H new ATOM 0 HA HIS A 12 0.675 -1.822 3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.289 -3.028 1.999 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.616 -1.432 1.354 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.619 -3.103 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.600 -2.875 -1.451 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.386 -3.457 -2.673 1.00 0.00 H new ATOM 197 N GLY A 13 3.292 -1.451 1.679 1.00 0.00 N ATOM 198 CA GLY A 13 4.680 -1.843 1.502 1.00 0.00 C ATOM 199 C GLY A 13 5.578 -1.162 2.537 1.00 0.00 C ATOM 200 O GLY A 13 6.722 -1.571 2.736 1.00 0.00 O ATOM 0 H GLY A 13 2.977 -0.706 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.770 -2.925 1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.011 -1.579 0.498 1.00 0.00 H new ATOM 204 N VAL A 14 5.028 -0.135 3.167 1.00 0.00 N ATOM 205 CA VAL A 14 5.765 0.606 4.176 1.00 0.00 C ATOM 206 C VAL A 14 6.013 -0.298 5.386 1.00 0.00 C ATOM 207 O VAL A 14 7.055 -0.201 6.035 1.00 0.00 O ATOM 208 CB VAL A 14 5.015 1.892 4.533 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.794 1.592 5.403 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.945 2.894 5.219 1.00 0.00 C ATOM 0 H VAL A 14 4.080 0.202 2.998 1.00 0.00 H new ATOM 0 HA VAL A 14 6.739 0.910 3.792 1.00 0.00 H new ATOM 0 HB VAL A 14 4.661 2.343 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.280 2.523 5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.116 0.931 4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.115 1.108 6.325 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.389 3.799 5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.342 2.455 6.134 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.768 3.143 4.550 1.00 0.00 H new ATOM 220 N LYS A 15 5.039 -1.154 5.656 1.00 0.00 N ATOM 221 CA LYS A 15 5.137 -2.073 6.776 1.00 0.00 C ATOM 222 C LYS A 15 6.331 -3.006 6.562 1.00 0.00 C ATOM 223 O LYS A 15 6.846 -3.588 7.513 1.00 0.00 O ATOM 224 CB LYS A 15 3.812 -2.808 6.985 1.00 0.00 C ATOM 225 CG LYS A 15 3.288 -2.599 8.407 1.00 0.00 C ATOM 226 CD LYS A 15 2.221 -3.639 8.758 1.00 0.00 C ATOM 227 CE LYS A 15 0.827 -3.147 8.367 1.00 0.00 C ATOM 228 NZ LYS A 15 0.337 -3.871 7.172 1.00 0.00 N ATOM 0 H LYS A 15 4.176 -1.230 5.117 1.00 0.00 H new ATOM 0 HA LYS A 15 5.320 -1.527 7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.076 -2.449 6.266 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.949 -3.873 6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.113 -2.666 9.116 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.869 -1.597 8.500 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.438 -4.575 8.244 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.250 -3.848 9.827 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.137 -3.295 9.197 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.857 -2.076 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.611 -3.524 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.987 -3.709 6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.290 -4.889 7.378 1.00 0.00 H new ATOM 238 N LYS A 16 6.735 -3.118 5.304 1.00 0.00 N ATOM 239 CA LYS A 16 7.857 -3.971 4.952 1.00 0.00 C ATOM 240 C LYS A 16 9.053 -3.098 4.567 1.00 0.00 C ATOM 241 O LYS A 16 10.186 -3.391 4.946 1.00 0.00 O ATOM 242 CB LYS A 16 7.451 -4.971 3.868 1.00 0.00 C ATOM 243 CG LYS A 16 6.140 -4.550 3.198 1.00 0.00 C ATOM 244 CD LYS A 16 4.979 -4.584 4.193 1.00 0.00 C ATOM 245 CE LYS A 16 3.799 -5.381 3.633 1.00 0.00 C ATOM 246 NZ LYS A 16 2.617 -5.244 4.513 1.00 0.00 N ATOM 0 H LYS A 16 6.305 -2.632 4.517 1.00 0.00 H new ATOM 0 HA LYS A 16 8.162 -4.572 5.808 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.240 -5.042 3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.338 -5.962 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.243 -3.545 2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.926 -5.215 2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.312 -5.030 5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.660 -3.567 4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.557 -5.027 2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.073 -6.432 3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.890 -5.930 4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.895 -5.425 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.234 -4.280 4.433 1.00 0.00 H new ATOM 256 N TYR A 17 8.760 -2.044 3.820 1.00 0.00 N ATOM 257 CA TYR A 17 9.797 -1.128 3.380 1.00 0.00 C ATOM 258 C TYR A 17 10.147 -0.125 4.482 1.00 0.00 C ATOM 259 O TYR A 17 11.220 -0.202 5.078 1.00 0.00 O ATOM 260 CB TYR A 17 9.213 -0.371 2.186 1.00 0.00 C ATOM 261 CG TYR A 17 9.406 -1.081 0.843 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.980 -2.384 0.686 1.00 0.00 C ATOM 263 CD2 TYR A 17 10.005 -0.418 -0.208 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.161 -3.052 -0.578 1.00 0.00 C ATOM 265 CE2 TYR A 17 10.188 -1.086 -1.470 1.00 0.00 C ATOM 266 CZ TYR A 17 9.755 -2.371 -1.593 1.00 0.00 C ATOM 267 OH TYR A 17 9.927 -3.002 -2.786 1.00 0.00 O ATOM 0 H TYR A 17 7.819 -1.804 3.508 1.00 0.00 H new ATOM 0 HA TYR A 17 10.706 -1.672 3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.147 -0.216 2.353 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.674 0.615 2.133 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.512 -2.903 1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.337 0.602 -0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.832 -4.071 -0.716 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.658 -0.580 -2.300 1.00 0.00 H new ATOM 0 HH TYR A 17 10.363 -2.393 -3.418 1.00 0.00 H new ATOM 276 N GLY A 18 9.221 0.790 4.719 1.00 0.00 N ATOM 277 CA GLY A 18 9.417 1.806 5.741 1.00 0.00 C ATOM 278 C GLY A 18 8.872 3.160 5.278 1.00 0.00 C ATOM 279 O GLY A 18 8.198 3.853 6.039 1.00 0.00 O ATOM 0 H GLY A 18 8.332 0.851 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.916 1.503 6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.479 1.896 5.971 1.00 0.00 H new ATOM 283 N PRO A 19 9.192 3.503 4.001 1.00 0.00 N ATOM 284 CA PRO A 19 8.741 4.761 3.430 1.00 0.00 C ATOM 285 C PRO A 19 7.255 4.701 3.077 1.00 0.00 C ATOM 286 O PRO A 19 6.405 5.062 3.891 1.00 0.00 O ATOM 287 CB PRO A 19 9.631 4.982 2.218 1.00 0.00 C ATOM 288 CG PRO A 19 10.230 3.625 1.887 1.00 0.00 C ATOM 289 CD PRO A 19 9.988 2.707 3.074 1.00 0.00 C ATOM 0 HA PRO A 19 8.825 5.594 4.127 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.056 5.371 1.377 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.412 5.711 2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.772 3.215 0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.298 3.717 1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.459 1.802 2.774 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.927 2.391 3.528 1.00 0.00 H new ATOM 294 N THR A 20 6.984 4.244 1.864 1.00 0.00 N ATOM 295 CA THR A 20 5.613 4.132 1.393 1.00 0.00 C ATOM 296 C THR A 20 5.588 3.775 -0.093 1.00 0.00 C ATOM 297 O THR A 20 4.604 3.225 -0.588 1.00 0.00 O ATOM 298 CB THR A 20 4.896 5.444 1.715 1.00 0.00 C ATOM 299 OG1 THR A 20 3.653 5.338 1.026 1.00 0.00 O ATOM 300 CG2 THR A 20 5.574 6.656 1.074 1.00 0.00 C ATOM 0 H THR A 20 7.691 3.946 1.192 1.00 0.00 H new ATOM 0 HA THR A 20 5.085 3.323 1.898 1.00 0.00 H new ATOM 0 HB THR A 20 4.857 5.580 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.123 6.147 1.182 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.024 7.560 1.335 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.598 6.736 1.439 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.584 6.537 -0.009 1.00 0.00 H new ATOM 308 N VAL A 21 6.681 4.100 -0.767 1.00 0.00 N ATOM 309 CA VAL A 21 6.797 3.822 -2.188 1.00 0.00 C ATOM 310 C VAL A 21 5.844 2.682 -2.558 1.00 0.00 C ATOM 311 O VAL A 21 5.739 1.694 -1.832 1.00 0.00 O ATOM 312 CB VAL A 21 8.253 3.520 -2.547 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.130 3.487 -1.293 1.00 0.00 C ATOM 314 CG2 VAL A 21 8.368 2.212 -3.331 1.00 0.00 C ATOM 0 H VAL A 21 7.496 4.554 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 21 6.507 4.695 -2.772 1.00 0.00 H new ATOM 0 HB VAL A 21 8.613 4.325 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.160 3.270 -1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.086 4.455 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.769 2.712 -0.617 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.414 2.023 -3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.981 1.391 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.791 2.288 -4.253 1.00 0.00 H new ATOM 324 N LEU A 22 5.174 2.858 -3.689 1.00 0.00 N ATOM 325 CA LEU A 22 4.233 1.857 -4.164 1.00 0.00 C ATOM 326 C LEU A 22 3.657 2.305 -5.507 1.00 0.00 C ATOM 327 O LEU A 22 2.929 3.293 -5.577 1.00 0.00 O ATOM 328 CB LEU A 22 3.169 1.574 -3.101 1.00 0.00 C ATOM 329 CG LEU A 22 3.029 0.114 -2.665 1.00 0.00 C ATOM 330 CD1 LEU A 22 3.174 -0.021 -1.147 1.00 0.00 C ATOM 331 CD2 LEU A 22 1.715 -0.484 -3.170 1.00 0.00 C ATOM 0 H LEU A 22 5.264 3.678 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 22 4.739 0.907 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.394 2.176 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.205 1.913 -3.481 1.00 0.00 H new ATOM 0 HG LEU A 22 3.839 -0.458 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.070 -1.068 -0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.155 0.342 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.400 0.567 -0.654 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.640 -1.522 -2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.877 0.084 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.690 -0.440 -4.259 1.00 0.00 H new ATOM 342 N ARG A 23 4.002 1.553 -6.543 1.00 0.00 N ATOM 343 CA ARG A 23 3.528 1.860 -7.882 1.00 0.00 C ATOM 344 C ARG A 23 3.714 3.348 -8.183 1.00 0.00 C ATOM 345 O ARG A 23 3.133 3.871 -9.134 1.00 0.00 O ATOM 346 CB ARG A 23 2.050 1.497 -8.039 1.00 0.00 C ATOM 347 CG ARG A 23 1.885 0.024 -8.419 1.00 0.00 C ATOM 348 CD ARG A 23 1.853 -0.149 -9.938 1.00 0.00 C ATOM 349 NE ARG A 23 2.128 -1.561 -10.293 1.00 0.00 N ATOM 350 CZ ARG A 23 3.347 -2.115 -10.276 1.00 0.00 C ATOM 351 NH1 ARG A 23 4.411 -1.383 -9.922 1.00 0.00 N ATOM 352 NH2 ARG A 23 3.502 -3.404 -10.613 1.00 0.00 N ATOM 0 H ARG A 23 4.604 0.732 -6.482 1.00 0.00 H new ATOM 0 HA ARG A 23 4.114 1.267 -8.585 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.522 1.697 -7.107 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.596 2.127 -8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.706 -0.558 -8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.964 -0.366 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.879 0.149 -10.326 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.594 0.502 -10.402 1.00 0.00 H new ATOM 0 HE ARG A 23 1.340 -2.147 -10.567 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.293 -0.403 -9.665 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.339 -1.806 -9.909 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.692 -3.962 -10.882 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.430 -3.826 -10.600 1.00 0.00 H new ATOM 363 N ILE A 24 4.524 3.991 -7.354 1.00 0.00 N ATOM 364 CA ILE A 24 4.795 5.409 -7.521 1.00 0.00 C ATOM 365 C ILE A 24 6.307 5.629 -7.598 1.00 0.00 C ATOM 366 O ILE A 24 6.792 6.312 -8.500 1.00 0.00 O ATOM 367 CB ILE A 24 4.110 6.216 -6.417 1.00 0.00 C ATOM 368 CG1 ILE A 24 4.550 5.735 -5.032 1.00 0.00 C ATOM 369 CG2 ILE A 24 2.589 6.188 -6.578 1.00 0.00 C ATOM 370 CD1 ILE A 24 4.478 6.869 -4.008 1.00 0.00 C ATOM 0 H ILE A 24 5.001 3.556 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 24 4.373 5.772 -8.458 1.00 0.00 H new ATOM 0 HB ILE A 24 4.423 7.256 -6.511 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.914 4.910 -4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.569 5.351 -5.083 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.128 6.770 -5.780 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.317 6.617 -7.543 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.237 5.158 -6.526 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.796 6.500 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.133 7.682 -4.319 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.453 7.234 -3.941 1.00 0.00 H new ATOM 381 N ILE A 25 7.009 5.039 -6.643 1.00 0.00 N ATOM 382 CA ILE A 25 8.456 5.164 -6.592 1.00 0.00 C ATOM 383 C ILE A 25 9.088 3.779 -6.745 1.00 0.00 C ATOM 384 O ILE A 25 10.114 3.630 -7.407 1.00 0.00 O ATOM 385 CB ILE A 25 8.886 5.899 -5.321 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.670 6.406 -4.542 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.867 7.026 -5.646 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.066 7.523 -3.574 1.00 0.00 C ATOM 0 H ILE A 25 6.603 4.473 -5.898 1.00 0.00 H new ATOM 0 HA ILE A 25 8.816 5.773 -7.421 1.00 0.00 H new ATOM 0 HB ILE A 25 9.409 5.191 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.915 6.773 -5.237 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.219 5.583 -3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 25 10.157 7.533 -4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.753 6.610 -6.126 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.391 7.740 -6.319 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.184 7.865 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.803 7.146 -2.865 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.494 8.355 -4.134 1.00 0.00 H new ATOM 399 N ARG A 26 8.449 2.800 -6.120 1.00 0.00 N ATOM 400 CA ARG A 26 8.935 1.432 -6.180 1.00 0.00 C ATOM 401 C ARG A 26 10.457 1.403 -6.014 1.00 0.00 C ATOM 402 O ARG A 26 11.104 0.419 -6.369 1.00 0.00 O ATOM 403 CB ARG A 26 8.561 0.771 -7.507 1.00 0.00 C ATOM 404 CG ARG A 26 7.707 1.705 -8.363 1.00 0.00 C ATOM 405 CD ARG A 26 6.802 0.910 -9.308 1.00 0.00 C ATOM 406 NE ARG A 26 7.498 0.669 -10.591 1.00 0.00 N ATOM 407 CZ ARG A 26 8.307 -0.372 -10.821 1.00 0.00 C ATOM 408 NH1 ARG A 26 8.529 -1.277 -9.857 1.00 0.00 N ATOM 409 NH2 ARG A 26 8.898 -0.512 -12.018 1.00 0.00 N ATOM 0 H ARG A 26 7.599 2.927 -5.570 1.00 0.00 H new ATOM 0 HA ARG A 26 8.466 0.877 -5.367 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.466 0.500 -8.050 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.016 -0.153 -7.316 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.098 2.339 -7.719 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.353 2.365 -8.942 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.528 -0.040 -8.849 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.876 1.457 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 26 7.352 1.338 -11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.081 -1.173 -8.947 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.146 -2.070 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.731 0.175 -12.753 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.514 -1.306 -12.193 1.00 0.00 H new ATOM 420 N ILE A 27 10.983 2.492 -5.475 1.00 0.00 N ATOM 421 CA ILE A 27 12.415 2.604 -5.260 1.00 0.00 C ATOM 422 C ILE A 27 12.687 2.810 -3.766 1.00 0.00 C ATOM 423 O ILE A 27 13.493 2.092 -3.174 1.00 0.00 O ATOM 424 CB ILE A 27 13.008 3.701 -6.147 1.00 0.00 C ATOM 425 CG1 ILE A 27 12.675 3.452 -7.619 1.00 0.00 C ATOM 426 CG2 ILE A 27 14.514 3.839 -5.915 1.00 0.00 C ATOM 427 CD1 ILE A 27 12.053 4.696 -8.259 1.00 0.00 C ATOM 0 H ILE A 27 10.443 3.305 -5.180 1.00 0.00 H new ATOM 0 HA ILE A 27 12.916 1.682 -5.554 1.00 0.00 H new ATOM 0 HB ILE A 27 12.552 4.651 -5.869 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.581 3.175 -8.159 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.985 2.612 -7.702 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.911 4.625 -6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.699 4.095 -4.872 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.006 2.895 -6.150 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.826 4.492 -9.305 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.135 4.956 -7.732 1.00 0.00 H new ATOM 0 HD13 ILE A 27 12.755 5.527 -8.196 1.00 0.00 H new ATOM 438 N ALA A 28 11.998 3.789 -3.201 1.00 0.00 N ATOM 439 CA ALA A 28 12.155 4.097 -1.790 1.00 0.00 C ATOM 440 C ALA A 28 13.332 5.057 -1.609 1.00 0.00 C ATOM 441 O ALA A 28 14.326 4.712 -0.972 1.00 0.00 O ATOM 442 CB ALA A 28 12.334 2.797 -1.002 1.00 0.00 C ATOM 0 H ALA A 28 11.329 4.380 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 28 11.265 4.593 -1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.452 3.027 0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.458 2.164 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.220 2.273 -1.361 1.00 0.00 H new ATOM 448 N GLY A 29 13.182 6.243 -2.183 1.00 0.00 N ATOM 449 CA GLY A 29 14.220 7.254 -2.092 1.00 0.00 C ATOM 450 C GLY A 29 13.817 8.369 -1.126 1.00 0.00 C ATOM 451 O GLY A 29 12.689 8.858 -1.172 1.00 0.00 O ATOM 0 H GLY A 29 12.357 6.525 -2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.150 6.796 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.410 7.675 -3.079 1.00 0.00 H new TER 455 GLY A 29