USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 hydrogens (2 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 PHE N :NH3+ -177:sc= 0.039 (180deg=0.00907) USER MOD Single : A 3 HIS : no HE2:sc= -7.84! C(o=-7.8!,f=-11!) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -0.234 (180deg=-1.36!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -2.53! C(o=-2.5!,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot -108:sc= 0.0582 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -10.515 -10.579 -3.341 1.00 0.00 N ATOM 2 CA PHE A 1 -9.127 -10.083 -3.562 1.00 0.00 C ATOM 3 C PHE A 1 -9.127 -8.559 -3.519 1.00 0.00 C ATOM 4 O PHE A 1 -8.173 -7.941 -3.048 1.00 0.00 O ATOM 5 CB PHE A 1 -8.626 -10.589 -4.916 1.00 0.00 C ATOM 6 CG PHE A 1 -8.584 -12.098 -4.876 1.00 0.00 C ATOM 7 CD1 PHE A 1 -7.476 -12.755 -4.326 1.00 0.00 C ATOM 8 CD2 PHE A 1 -9.665 -12.841 -5.369 1.00 0.00 C ATOM 9 CE1 PHE A 1 -7.448 -14.153 -4.267 1.00 0.00 C ATOM 10 CE2 PHE A 1 -9.636 -14.240 -5.310 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.529 -14.896 -4.760 1.00 0.00 C ATOM 0 H1 PHE A 1 -10.513 -11.619 -3.319 1.00 0.00 H new ATOM 0 H2 PHE A 1 -10.874 -10.214 -2.436 1.00 0.00 H new ATOM 0 H3 PHE A 1 -11.128 -10.251 -4.114 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.462 -10.453 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -9.285 -10.249 -5.715 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.635 -10.188 -5.128 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.642 -12.182 -3.947 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -10.520 -12.335 -5.794 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -6.594 -14.659 -3.842 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -10.469 -14.813 -5.689 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.508 -15.975 -4.715 1.00 0.00 H new ATOM 23 N PHE A 2 -10.183 -7.954 -4.051 1.00 0.00 N ATOM 24 CA PHE A 2 -10.273 -6.500 -4.113 1.00 0.00 C ATOM 25 C PHE A 2 -9.979 -5.850 -2.766 1.00 0.00 C ATOM 26 O PHE A 2 -9.298 -4.825 -2.712 1.00 0.00 O ATOM 27 CB PHE A 2 -11.672 -6.094 -4.580 1.00 0.00 C ATOM 28 CG PHE A 2 -11.728 -4.598 -4.787 1.00 0.00 C ATOM 29 CD1 PHE A 2 -11.077 -4.026 -5.886 1.00 0.00 C ATOM 30 CD2 PHE A 2 -12.430 -3.786 -3.888 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.127 -2.641 -6.085 1.00 0.00 C ATOM 32 CE2 PHE A 2 -12.480 -2.402 -4.087 1.00 0.00 C ATOM 33 CZ PHE A 2 -11.829 -1.829 -5.186 1.00 0.00 C ATOM 0 H PHE A 2 -10.986 -8.445 -4.444 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.521 -6.152 -4.821 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -11.919 -6.608 -5.509 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.414 -6.396 -3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.536 -4.652 -6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.933 -4.228 -3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.624 -2.199 -6.932 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -13.021 -1.776 -3.393 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.868 -0.761 -5.340 1.00 0.00 H new ATOM 43 N HIS A 3 -10.489 -6.420 -1.682 1.00 0.00 N ATOM 44 CA HIS A 3 -10.256 -5.844 -0.364 1.00 0.00 C ATOM 45 C HIS A 3 -8.763 -5.699 -0.073 1.00 0.00 C ATOM 46 O HIS A 3 -8.288 -4.606 0.237 1.00 0.00 O ATOM 47 CB HIS A 3 -10.893 -6.744 0.699 1.00 0.00 C ATOM 48 CG HIS A 3 -10.650 -6.168 2.066 1.00 0.00 C ATOM 49 ND1 HIS A 3 -9.425 -6.280 2.703 1.00 0.00 N ATOM 50 CD2 HIS A 3 -11.466 -5.489 2.938 1.00 0.00 C ATOM 51 CE1 HIS A 3 -9.535 -5.684 3.905 1.00 0.00 C ATOM 52 NE2 HIS A 3 -10.759 -5.186 4.099 1.00 0.00 N ATOM 0 H HIS A 3 -11.058 -7.267 -1.687 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.705 -4.851 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.964 -6.835 0.518 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.473 -7.748 0.638 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -8.591 -6.732 2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.498 -5.230 2.752 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.732 -5.617 4.624 1.00 0.00 H new ATOM 60 N HIS A 4 -8.027 -6.803 -0.170 1.00 0.00 N ATOM 61 CA HIS A 4 -6.589 -6.782 0.092 1.00 0.00 C ATOM 62 C HIS A 4 -5.824 -6.063 -1.019 1.00 0.00 C ATOM 63 O HIS A 4 -4.916 -5.275 -0.752 1.00 0.00 O ATOM 64 CB HIS A 4 -6.063 -8.212 0.221 1.00 0.00 C ATOM 65 CG HIS A 4 -6.604 -8.837 1.479 1.00 0.00 C ATOM 66 ND1 HIS A 4 -6.065 -8.567 2.728 1.00 0.00 N ATOM 67 CD2 HIS A 4 -7.630 -9.723 1.696 1.00 0.00 C ATOM 68 CE1 HIS A 4 -6.763 -9.278 3.632 1.00 0.00 C ATOM 69 NE2 HIS A 4 -7.728 -10.000 3.057 1.00 0.00 N ATOM 0 H HIS A 4 -8.398 -7.718 -0.426 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.431 -6.239 1.024 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.362 -8.800 -0.647 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.973 -8.209 0.244 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.264 -10.141 0.928 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.567 -9.266 4.694 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.394 -10.621 3.516 1.00 0.00 H new ATOM 77 N ILE A 5 -6.184 -6.361 -2.262 1.00 0.00 N ATOM 78 CA ILE A 5 -5.512 -5.762 -3.414 1.00 0.00 C ATOM 79 C ILE A 5 -5.719 -4.246 -3.454 1.00 0.00 C ATOM 80 O ILE A 5 -4.776 -3.495 -3.700 1.00 0.00 O ATOM 81 CB ILE A 5 -6.052 -6.386 -4.712 1.00 0.00 C ATOM 82 CG1 ILE A 5 -5.656 -7.878 -4.795 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.502 -5.639 -5.935 1.00 0.00 C ATOM 84 CD1 ILE A 5 -4.126 -8.061 -4.776 1.00 0.00 C ATOM 0 H ILE A 5 -6.934 -7.011 -2.500 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.444 -5.960 -3.321 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.139 -6.304 -4.705 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.098 -8.419 -3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.064 -8.313 -5.708 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.894 -6.093 -6.845 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.807 -4.594 -5.891 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.414 -5.699 -5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.886 -9.123 -4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.687 -7.541 -5.627 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.722 -7.649 -3.851 1.00 0.00 H new ATOM 96 N PHE A 6 -6.945 -3.803 -3.201 1.00 0.00 N ATOM 97 CA PHE A 6 -7.242 -2.373 -3.203 1.00 0.00 C ATOM 98 C PHE A 6 -6.472 -1.663 -2.092 1.00 0.00 C ATOM 99 O PHE A 6 -5.839 -0.636 -2.319 1.00 0.00 O ATOM 100 CB PHE A 6 -8.744 -2.160 -3.007 1.00 0.00 C ATOM 101 CG PHE A 6 -9.063 -0.683 -3.070 1.00 0.00 C ATOM 102 CD1 PHE A 6 -9.072 -0.024 -4.306 1.00 0.00 C ATOM 103 CD2 PHE A 6 -9.356 0.024 -1.897 1.00 0.00 C ATOM 104 CE1 PHE A 6 -9.375 1.342 -4.367 1.00 0.00 C ATOM 105 CE2 PHE A 6 -9.658 1.388 -1.960 1.00 0.00 C ATOM 106 CZ PHE A 6 -9.667 2.047 -3.195 1.00 0.00 C ATOM 0 H PHE A 6 -7.742 -4.404 -2.994 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.935 -1.954 -4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.300 -2.695 -3.777 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.056 -2.569 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.846 -0.569 -5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.349 -0.484 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.383 1.851 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.884 1.933 -1.056 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.900 3.101 -3.243 1.00 0.00 H new ATOM 116 N ARG A 7 -6.538 -2.231 -0.893 1.00 0.00 N ATOM 117 CA ARG A 7 -5.847 -1.670 0.267 1.00 0.00 C ATOM 118 C ARG A 7 -4.334 -1.850 0.155 1.00 0.00 C ATOM 119 O ARG A 7 -3.561 -1.004 0.606 1.00 0.00 O ATOM 120 CB ARG A 7 -6.352 -2.324 1.556 1.00 0.00 C ATOM 121 CG ARG A 7 -7.778 -1.843 1.842 1.00 0.00 C ATOM 122 CD ARG A 7 -8.294 -2.493 3.125 1.00 0.00 C ATOM 123 NE ARG A 7 -9.644 -2.025 3.416 1.00 0.00 N ATOM 124 CZ ARG A 7 -10.306 -2.453 4.485 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.742 -3.292 5.310 1.00 0.00 N ATOM 126 NH2 ARG A 7 -11.522 -2.034 4.711 1.00 0.00 N1+ ATOM 0 H ARG A 7 -7.064 -3.082 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.063 -0.602 0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.335 -3.409 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.696 -2.069 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.793 -0.758 1.942 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.431 -2.095 1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.292 -3.578 3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.631 -2.253 3.956 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.088 -1.356 2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.792 -3.620 5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.251 -3.620 6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.963 -1.378 4.067 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.030 -2.363 5.532 1.00 0.00 H new ATOM 140 N GLY A 8 -3.923 -2.963 -0.439 1.00 0.00 N ATOM 141 CA GLY A 8 -2.504 -3.271 -0.602 1.00 0.00 C ATOM 142 C GLY A 8 -1.732 -2.097 -1.201 1.00 0.00 C ATOM 143 O GLY A 8 -0.554 -1.905 -0.899 1.00 0.00 O ATOM 0 H GLY A 8 -4.553 -3.671 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.075 -3.531 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.393 -4.144 -1.245 1.00 0.00 H new ATOM 147 N ILE A 9 -2.389 -1.318 -2.051 1.00 0.00 N ATOM 148 CA ILE A 9 -1.726 -0.175 -2.679 1.00 0.00 C ATOM 149 C ILE A 9 -1.193 0.776 -1.607 1.00 0.00 C ATOM 150 O ILE A 9 -0.079 1.292 -1.715 1.00 0.00 O ATOM 151 CB ILE A 9 -2.710 0.567 -3.596 1.00 0.00 C ATOM 152 CG1 ILE A 9 -1.943 1.542 -4.496 1.00 0.00 C ATOM 153 CG2 ILE A 9 -3.726 1.349 -2.752 1.00 0.00 C ATOM 154 CD1 ILE A 9 -2.891 2.104 -5.557 1.00 0.00 C ATOM 0 H ILE A 9 -3.364 -1.450 -2.320 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.890 -0.538 -3.277 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.237 -0.162 -4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.525 2.353 -3.900 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.106 1.032 -4.973 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.420 1.872 -3.410 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.280 0.658 -2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.201 2.073 -2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.348 2.798 -6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.288 1.287 -6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.713 2.628 -5.069 1.00 0.00 H new ATOM 166 N VAL A 10 -2.001 1.002 -0.578 1.00 0.00 N ATOM 167 CA VAL A 10 -1.613 1.895 0.506 1.00 0.00 C ATOM 168 C VAL A 10 -0.366 1.368 1.215 1.00 0.00 C ATOM 169 O VAL A 10 0.579 2.115 1.464 1.00 0.00 O ATOM 170 CB VAL A 10 -2.760 2.027 1.513 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.299 2.856 2.714 1.00 0.00 C ATOM 172 CG2 VAL A 10 -3.946 2.722 0.842 1.00 0.00 C ATOM 0 H VAL A 10 -2.924 0.581 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.389 2.874 0.082 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.059 1.035 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.117 2.948 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.453 2.363 3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.998 3.848 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.764 2.817 1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.643 3.713 0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.278 2.132 -0.012 1.00 0.00 H new ATOM 182 N HIS A 11 -0.366 0.076 1.531 1.00 0.00 N ATOM 183 CA HIS A 11 0.776 -0.533 2.205 1.00 0.00 C ATOM 184 C HIS A 11 1.994 -0.549 1.285 1.00 0.00 C ATOM 185 O HIS A 11 3.110 -0.243 1.705 1.00 0.00 O ATOM 186 CB HIS A 11 0.436 -1.966 2.624 1.00 0.00 C ATOM 187 CG HIS A 11 -0.539 -1.938 3.769 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.912 -1.910 3.571 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.357 -1.935 5.129 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.495 -1.890 4.783 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.594 -1.904 5.768 1.00 0.00 N ATOM 0 H HIS A 11 -1.136 -0.564 1.334 1.00 0.00 H new ATOM 0 HA HIS A 11 1.007 0.059 3.090 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.008 -2.510 1.782 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.343 -2.495 2.918 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.600 -1.954 5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.563 -1.866 4.940 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.773 -1.894 6.772 1.00 0.00 H new ATOM 199 N VAL A 12 1.767 -0.912 0.026 1.00 0.00 N ATOM 200 CA VAL A 12 2.850 -0.970 -0.949 1.00 0.00 C ATOM 201 C VAL A 12 3.478 0.411 -1.126 1.00 0.00 C ATOM 202 O VAL A 12 4.698 0.552 -1.114 1.00 0.00 O ATOM 203 CB VAL A 12 2.318 -1.478 -2.294 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.400 -1.335 -3.371 1.00 0.00 C ATOM 205 CG2 VAL A 12 1.924 -2.957 -2.165 1.00 0.00 C ATOM 0 H VAL A 12 0.850 -1.168 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 12 3.612 -1.658 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 12 1.446 -0.889 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.015 -1.698 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.680 -0.286 -3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.275 -1.919 -3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.546 -3.318 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.797 -3.542 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.149 -3.062 -1.406 1.00 0.00 H new ATOM 215 N GLY A 13 2.636 1.427 -1.276 1.00 0.00 N ATOM 216 CA GLY A 13 3.118 2.796 -1.440 1.00 0.00 C ATOM 217 C GLY A 13 3.763 3.306 -0.155 1.00 0.00 C ATOM 218 O GLY A 13 4.664 4.145 -0.187 1.00 0.00 O ATOM 0 H GLY A 13 1.621 1.331 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.841 2.836 -2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.289 3.447 -1.718 1.00 0.00 H new ATOM 222 N LYS A 14 3.279 2.801 0.973 1.00 0.00 N ATOM 223 CA LYS A 14 3.797 3.217 2.272 1.00 0.00 C ATOM 224 C LYS A 14 5.286 2.904 2.397 1.00 0.00 C ATOM 225 O LYS A 14 6.066 3.742 2.847 1.00 0.00 O ATOM 226 CB LYS A 14 3.031 2.505 3.391 1.00 0.00 C ATOM 227 CG LYS A 14 3.491 3.040 4.753 1.00 0.00 C ATOM 228 CD LYS A 14 2.680 2.373 5.883 1.00 0.00 C ATOM 229 CE LYS A 14 1.378 3.147 6.124 1.00 0.00 C ATOM 230 NZ LYS A 14 1.695 4.554 6.496 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.533 2.107 1.016 1.00 0.00 H new ATOM 0 HA LYS A 14 3.661 4.295 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.960 2.664 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.202 1.430 3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.554 2.841 4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.361 4.122 4.791 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.455 1.340 5.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.271 2.346 6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.760 3.128 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.802 2.671 6.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.988 4.901 7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.640 4.594 6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.679 5.150 5.644 1.00 0.00 H new ATOM 244 N THR A 15 5.678 1.701 1.992 1.00 0.00 N ATOM 245 CA THR A 15 7.082 1.303 2.060 1.00 0.00 C ATOM 246 C THR A 15 7.940 2.153 1.126 1.00 0.00 C ATOM 247 O THR A 15 8.997 2.650 1.516 1.00 0.00 O ATOM 248 CB THR A 15 7.219 -0.173 1.679 1.00 0.00 C ATOM 249 OG1 THR A 15 6.503 -0.970 2.613 1.00 0.00 O ATOM 250 CG2 THR A 15 8.695 -0.572 1.688 1.00 0.00 C ATOM 0 H THR A 15 5.051 0.989 1.616 1.00 0.00 H new ATOM 0 HA THR A 15 7.431 1.455 3.081 1.00 0.00 H new ATOM 0 HB THR A 15 6.811 -0.329 0.680 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.588 -1.915 2.369 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.789 -1.623 1.416 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.241 0.039 0.969 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.108 -0.416 2.685 1.00 0.00 H new ATOM 258 N ILE A 16 7.471 2.317 -0.106 1.00 0.00 N ATOM 259 CA ILE A 16 8.198 3.116 -1.090 1.00 0.00 C ATOM 260 C ILE A 16 8.260 4.571 -0.638 1.00 0.00 C ATOM 261 O ILE A 16 9.322 5.193 -0.660 1.00 0.00 O ATOM 262 CB ILE A 16 7.524 3.024 -2.462 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.374 1.548 -2.873 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.365 3.769 -3.502 1.00 0.00 C ATOM 265 CD1 ILE A 16 8.734 0.832 -2.846 1.00 0.00 C ATOM 0 H ILE A 16 6.599 1.912 -0.447 1.00 0.00 H new ATOM 0 HA ILE A 16 9.211 2.724 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 16 6.536 3.481 -2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.681 1.047 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.945 1.486 -3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.882 3.701 -4.477 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.456 4.816 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.357 3.321 -3.557 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.603 -0.209 -3.140 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.417 1.322 -3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.148 0.875 -1.839 1.00 0.00 H new ATOM 277 N HIS A 17 7.112 5.110 -0.238 1.00 0.00 N ATOM 278 CA HIS A 17 7.039 6.498 0.205 1.00 0.00 C ATOM 279 C HIS A 17 8.039 6.755 1.329 1.00 0.00 C ATOM 280 O HIS A 17 8.692 7.797 1.365 1.00 0.00 O ATOM 281 CB HIS A 17 5.626 6.818 0.698 1.00 0.00 C ATOM 282 CG HIS A 17 4.661 6.756 -0.456 1.00 0.00 C ATOM 283 ND1 HIS A 17 3.295 6.905 -0.283 1.00 0.00 N ATOM 284 CD2 HIS A 17 4.848 6.546 -1.801 1.00 0.00 C ATOM 285 CE1 HIS A 17 2.717 6.785 -1.492 1.00 0.00 C ATOM 286 NE2 HIS A 17 3.619 6.566 -2.453 1.00 0.00 N ATOM 0 H HIS A 17 6.224 4.609 -0.212 1.00 0.00 H new ATOM 0 HA HIS A 17 7.283 7.141 -0.641 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.330 6.108 1.471 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.604 7.809 1.151 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.804 6.389 -2.279 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.653 6.857 -1.665 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.444 6.440 -3.450 1.00 0.00 H new ATOM 294 N ARG A 18 8.149 5.808 2.250 1.00 0.00 N ATOM 295 CA ARG A 18 9.075 5.957 3.363 1.00 0.00 C ATOM 296 C ARG A 18 10.524 5.862 2.879 1.00 0.00 C ATOM 297 O ARG A 18 11.385 6.621 3.321 1.00 0.00 O ATOM 298 CB ARG A 18 8.810 4.871 4.411 1.00 0.00 C ATOM 299 CG ARG A 18 9.722 5.084 5.623 1.00 0.00 C ATOM 300 CD ARG A 18 9.428 4.020 6.680 1.00 0.00 C ATOM 301 NE ARG A 18 9.792 2.696 6.179 1.00 0.00 N ATOM 302 CZ ARG A 18 11.033 2.233 6.296 1.00 0.00 C ATOM 303 NH1 ARG A 18 11.952 2.965 6.864 1.00 0.00 N ATOM 304 NH2 ARG A 18 11.331 1.045 5.845 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.616 4.939 2.250 1.00 0.00 H new ATOM 0 HA ARG A 18 8.920 6.939 3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.765 4.900 4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.988 3.886 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.767 5.029 5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.563 6.079 6.040 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.986 4.238 7.591 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.370 4.040 6.942 1.00 0.00 H new ATOM 0 HE ARG A 18 9.081 2.117 5.732 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.718 3.893 7.218 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.904 2.610 6.954 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.612 0.472 5.403 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.283 0.689 5.935 1.00 0.00 H new ATOM 318 N LEU A 19 10.785 4.915 1.979 1.00 0.00 N ATOM 319 CA LEU A 19 12.136 4.715 1.455 1.00 0.00 C ATOM 320 C LEU A 19 12.622 5.929 0.658 1.00 0.00 C ATOM 321 O LEU A 19 13.736 6.408 0.869 1.00 0.00 O ATOM 322 CB LEU A 19 12.153 3.469 0.558 1.00 0.00 C ATOM 323 CG LEU A 19 13.548 3.254 -0.054 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.606 3.141 1.054 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.532 1.962 -0.880 1.00 0.00 C ATOM 0 H LEU A 19 10.085 4.278 1.599 1.00 0.00 H new ATOM 0 HA LEU A 19 12.810 4.581 2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.868 2.593 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.415 3.578 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 19 13.798 4.104 -0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.588 2.989 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.614 4.058 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.368 2.296 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.516 1.799 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.278 1.121 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.790 2.047 -1.674 1.00 0.00 H new ATOM 337 N VAL A 20 11.792 6.413 -0.264 1.00 0.00 N ATOM 338 CA VAL A 20 12.175 7.561 -1.082 1.00 0.00 C ATOM 339 C VAL A 20 12.330 8.812 -0.223 1.00 0.00 C ATOM 340 O VAL A 20 13.268 9.587 -0.405 1.00 0.00 O ATOM 341 CB VAL A 20 11.136 7.806 -2.183 1.00 0.00 C ATOM 342 CG1 VAL A 20 9.798 8.185 -1.555 1.00 0.00 C ATOM 343 CG2 VAL A 20 11.612 8.940 -3.096 1.00 0.00 C ATOM 0 H VAL A 20 10.865 6.036 -0.461 1.00 0.00 H new ATOM 0 HA VAL A 20 13.136 7.339 -1.546 1.00 0.00 H new ATOM 0 HB VAL A 20 11.014 6.895 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.063 8.358 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.456 7.375 -0.911 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.918 9.093 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.872 9.113 -3.878 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.739 9.850 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.564 8.666 -3.551 1.00 0.00 H new ATOM 353 N THR A 21 11.406 8.999 0.715 1.00 0.00 N ATOM 354 CA THR A 21 11.456 10.162 1.595 1.00 0.00 C ATOM 355 C THR A 21 12.737 10.144 2.427 1.00 0.00 C ATOM 356 O THR A 21 12.834 9.423 3.420 1.00 0.00 O ATOM 357 CB THR A 21 10.237 10.165 2.525 1.00 0.00 C ATOM 358 OG1 THR A 21 10.032 8.856 3.037 1.00 0.00 O ATOM 359 CG2 THR A 21 8.996 10.614 1.753 1.00 0.00 C ATOM 0 H THR A 21 10.622 8.368 0.884 1.00 0.00 H new ATOM 0 HA THR A 21 11.446 11.064 0.982 1.00 0.00 H new ATOM 0 HB THR A 21 10.414 10.856 3.349 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.234 8.465 2.625 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.133 10.614 2.419 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.154 11.620 1.364 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.815 9.929 0.925 1.00 0.00 H new ATOM 367 N GLY A 22 13.716 10.941 2.014 1.00 0.00 N ATOM 368 CA GLY A 22 14.986 11.008 2.728 1.00 0.00 C ATOM 369 C GLY A 22 14.761 11.168 4.227 1.00 0.00 C ATOM 370 O GLY A 22 15.711 11.244 5.006 1.00 0.00 O ATOM 0 H GLY A 22 13.656 11.546 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.563 10.103 2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.574 11.846 2.353 1.00 0.00 H new HETATM 374 N NH2 A 23 13.468 11.221 4.645 1.00 0.00 N TER 377 NH2 A 23