USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 0 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 1 MET CE :methyl -157:sc= -0.266 (180deg=-0.913) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc=-0.000213 USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= 1.23 (180deg=0.986) USER MOD Single : A -2 GLY N :NH3+ -143:sc= 0.0642 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.0538 (180deg=-0.329) USER MOD Single : A 22 LYS NZ :NH3+ 155:sc= 1.18 (180deg=0.851) USER MOD Single : A 27 TYR OH : rot 95:sc= 0.788 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 123:sc= -0.102 (180deg=-0.489) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -123:sc= 0.00582 (180deg=0) USER MOD Single : A 39 HIS : +bothHN:sc= -1.65! K(o=-1.6!,f=-4.7) USER MOD Single : A 41 HIS : no HE2:sc= -4.19 X(o=-4.2,f=-4.2!) USER MOD Single : A 42 LYS NZ :NH3+ 162:sc= -0.0549 (180deg=-0.393) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -2 -15.377 -1.964 13.384 1.00 0.00 N ATOM 2 CA GLY A -2 -14.800 -0.599 13.448 1.00 0.00 C ATOM 3 C GLY A -2 -15.690 0.422 12.773 1.00 0.00 C ATOM 4 O GLY A -2 -16.898 0.211 12.668 1.00 0.00 O ATOM 0 H1 GLY A -2 -15.173 -2.469 14.270 1.00 0.00 H new ATOM 0 H2 GLY A -2 -16.406 -1.900 13.251 1.00 0.00 H new ATOM 0 H3 GLY A -2 -14.957 -2.482 12.586 1.00 0.00 H new ATOM 0 HA2 GLY A -2 -14.649 -0.317 14.490 1.00 0.00 H new ATOM 0 HA3 GLY A -2 -13.819 -0.597 12.972 1.00 0.00 H new ATOM 10 N PRO A -1 -15.114 1.544 12.304 1.00 0.00 N ATOM 11 CA PRO A -1 -15.864 2.604 11.619 1.00 0.00 C ATOM 12 C PRO A -1 -16.710 2.068 10.467 1.00 0.00 C ATOM 13 O PRO A -1 -16.208 1.377 9.578 1.00 0.00 O ATOM 14 CB PRO A -1 -14.770 3.531 11.087 1.00 0.00 C ATOM 15 CG PRO A -1 -13.615 3.315 12.000 1.00 0.00 C ATOM 16 CD PRO A -1 -13.680 1.870 12.415 1.00 0.00 C ATOM 0 HA PRO A -1 -16.571 3.095 12.288 1.00 0.00 H new ATOM 0 HB2 PRO A -1 -14.511 3.288 10.057 1.00 0.00 H new ATOM 0 HB3 PRO A -1 -15.093 4.572 11.097 1.00 0.00 H new ATOM 0 HG2 PRO A -1 -12.673 3.535 11.497 1.00 0.00 H new ATOM 0 HG3 PRO A -1 -13.674 3.973 12.867 1.00 0.00 H new ATOM 0 HD2 PRO A -1 -13.073 1.238 11.766 1.00 0.00 H new ATOM 0 HD3 PRO A -1 -13.314 1.727 13.432 1.00 0.00 H new ATOM 24 N HIS A 0 -17.993 2.393 10.489 1.00 0.00 N ATOM 25 CA HIS A 0 -18.923 1.909 9.479 1.00 0.00 C ATOM 26 C HIS A 0 -19.218 3.007 8.469 1.00 0.00 C ATOM 27 O HIS A 0 -20.356 3.460 8.339 1.00 0.00 O ATOM 28 CB HIS A 0 -20.225 1.431 10.131 1.00 0.00 C ATOM 29 CG HIS A 0 -20.034 0.312 11.108 1.00 0.00 C ATOM 30 ND1 HIS A 0 -20.400 0.401 12.432 1.00 0.00 N ATOM 31 CD2 HIS A 0 -19.512 -0.926 10.948 1.00 0.00 C ATOM 32 CE1 HIS A 0 -20.109 -0.729 13.043 1.00 0.00 C ATOM 33 NE2 HIS A 0 -19.568 -1.554 12.166 1.00 0.00 N ATOM 0 H HIS A 0 -18.416 2.992 11.198 1.00 0.00 H new ATOM 0 HA HIS A 0 -18.464 1.066 8.962 1.00 0.00 H new ATOM 0 HB2 HIS A 0 -20.695 2.271 10.642 1.00 0.00 H new ATOM 0 HB3 HIS A 0 -20.914 1.107 9.351 1.00 0.00 H new ATOM 0 HD2 HIS A 0 -19.123 -1.343 10.031 1.00 0.00 H new ATOM 0 HE1 HIS A 0 -20.284 -0.944 14.087 1.00 0.00 H new ATOM 0 HE2 HIS A 0 -19.245 -2.502 12.362 1.00 0.00 H new ATOM 42 N MET A 1 -18.185 3.449 7.770 1.00 0.00 N ATOM 43 CA MET A 1 -18.330 4.510 6.786 1.00 0.00 C ATOM 44 C MET A 1 -18.154 3.953 5.383 1.00 0.00 C ATOM 45 O MET A 1 -19.102 3.933 4.598 1.00 0.00 O ATOM 46 CB MET A 1 -17.313 5.622 7.041 1.00 0.00 C ATOM 47 CG MET A 1 -17.450 6.265 8.410 1.00 0.00 C ATOM 48 SD MET A 1 -16.248 7.580 8.686 1.00 0.00 S ATOM 49 CE MET A 1 -14.713 6.678 8.470 1.00 0.00 C ATOM 0 H MET A 1 -17.235 3.089 7.866 1.00 0.00 H new ATOM 0 HA MET A 1 -19.332 4.929 6.877 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.307 5.214 6.939 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.425 6.389 6.275 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.456 6.670 8.517 1.00 0.00 H new ATOM 0 HG3 MET A 1 -17.330 5.502 9.179 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.908 7.200 8.987 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.819 5.675 8.883 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.478 6.610 7.408 1.00 0.00 H new ATOM 59 N VAL A 2 -16.943 3.481 5.088 1.00 0.00 N ATOM 60 CA VAL A 2 -16.619 2.915 3.778 1.00 0.00 C ATOM 61 C VAL A 2 -17.015 3.888 2.664 1.00 0.00 C ATOM 62 O VAL A 2 -17.649 3.516 1.673 1.00 0.00 O ATOM 63 CB VAL A 2 -17.310 1.546 3.557 1.00 0.00 C ATOM 64 CG1 VAL A 2 -16.682 0.801 2.384 1.00 0.00 C ATOM 65 CG2 VAL A 2 -17.247 0.700 4.820 1.00 0.00 C ATOM 0 H VAL A 2 -16.163 3.480 5.745 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.541 2.754 3.749 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.357 1.734 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.185 -0.157 2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.787 1.396 1.477 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.624 0.630 2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.738 -0.257 4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.205 0.528 5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.752 1.222 5.633 1.00 0.00 H new ATOM 75 N SER A 3 -16.651 5.146 2.849 1.00 0.00 N ATOM 76 CA SER A 3 -16.961 6.180 1.878 1.00 0.00 C ATOM 77 C SER A 3 -15.784 6.379 0.931 1.00 0.00 C ATOM 78 O SER A 3 -15.905 7.013 -0.117 1.00 0.00 O ATOM 79 CB SER A 3 -17.306 7.483 2.598 1.00 0.00 C ATOM 80 OG SER A 3 -18.375 7.288 3.514 1.00 0.00 O ATOM 0 H SER A 3 -16.138 5.476 3.667 1.00 0.00 H new ATOM 0 HA SER A 3 -17.825 5.872 1.289 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.429 7.853 3.129 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.581 8.245 1.868 1.00 0.00 H new ATOM 0 HG SER A 3 -18.578 8.134 3.965 1.00 0.00 H new ATOM 86 N SER A 4 -14.641 5.835 1.319 1.00 0.00 N ATOM 87 CA SER A 4 -13.453 5.859 0.486 1.00 0.00 C ATOM 88 C SER A 4 -12.630 4.597 0.717 1.00 0.00 C ATOM 89 O SER A 4 -11.757 4.555 1.588 1.00 0.00 O ATOM 90 CB SER A 4 -12.619 7.107 0.783 1.00 0.00 C ATOM 91 OG SER A 4 -13.382 8.286 0.570 1.00 0.00 O ATOM 0 H SER A 4 -14.513 5.367 2.216 1.00 0.00 H new ATOM 0 HA SER A 4 -13.756 5.892 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.267 7.078 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.736 7.120 0.145 1.00 0.00 H new ATOM 0 HG SER A 4 -12.831 9.072 0.767 1.00 0.00 H new ATOM 97 N ALA A 5 -12.927 3.561 -0.050 1.00 0.00 N ATOM 98 CA ALA A 5 -12.206 2.310 0.054 1.00 0.00 C ATOM 99 C ALA A 5 -11.106 2.277 -0.967 1.00 0.00 C ATOM 100 O ALA A 5 -11.222 2.853 -2.051 1.00 0.00 O ATOM 101 CB ALA A 5 -13.139 1.119 -0.112 1.00 0.00 C ATOM 0 H ALA A 5 -13.666 3.565 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.768 2.241 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -12.567 0.195 -0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.903 1.144 0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.616 1.164 -1.091 1.00 0.00 H new ATOM 107 N VAL A 6 -10.043 1.604 -0.620 1.00 0.00 N ATOM 108 CA VAL A 6 -8.847 1.649 -1.407 1.00 0.00 C ATOM 109 C VAL A 6 -8.335 0.243 -1.657 1.00 0.00 C ATOM 110 O VAL A 6 -8.455 -0.622 -0.801 1.00 0.00 O ATOM 111 CB VAL A 6 -7.788 2.501 -0.687 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.288 1.822 0.579 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.653 2.829 -1.621 1.00 0.00 C ATOM 0 H VAL A 6 -9.984 1.014 0.210 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.063 2.107 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.258 3.436 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.541 2.454 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.123 1.664 1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.841 0.861 0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.912 3.432 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.189 1.906 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.035 3.387 -2.476 1.00 0.00 H new ATOM 123 N LYS A 7 -7.801 0.010 -2.838 1.00 0.00 N ATOM 124 CA LYS A 7 -7.268 -1.296 -3.180 1.00 0.00 C ATOM 125 C LYS A 7 -5.755 -1.292 -3.036 1.00 0.00 C ATOM 126 O LYS A 7 -5.115 -0.247 -3.154 1.00 0.00 O ATOM 127 CB LYS A 7 -7.671 -1.680 -4.604 1.00 0.00 C ATOM 128 CG LYS A 7 -9.171 -1.708 -4.821 1.00 0.00 C ATOM 129 CD LYS A 7 -9.812 -2.860 -4.068 1.00 0.00 C ATOM 130 CE LYS A 7 -11.313 -2.882 -4.261 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.984 -1.754 -3.561 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.724 0.707 -3.579 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.683 -2.037 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.224 -0.973 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.260 -2.662 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.607 -0.766 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.386 -1.801 -5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.386 -3.803 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.582 -2.775 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.542 -2.835 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.712 -3.826 -3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.990 -1.979 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.535 -1.604 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.896 -0.889 -4.132 1.00 0.00 H new ATOM 145 N CYS A 8 -5.197 -2.464 -2.755 1.00 0.00 N ATOM 146 CA CYS A 8 -3.761 -2.620 -2.574 1.00 0.00 C ATOM 147 C CYS A 8 -3.010 -2.113 -3.794 1.00 0.00 C ATOM 148 O CYS A 8 -3.155 -2.660 -4.881 1.00 0.00 O ATOM 149 CB CYS A 8 -3.436 -4.093 -2.346 1.00 0.00 C ATOM 150 SG CYS A 8 -1.707 -4.443 -1.949 1.00 0.00 S ATOM 0 H CYS A 8 -5.726 -3.329 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.450 -2.036 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.062 -4.466 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.708 -4.652 -3.241 1.00 0.00 H new ATOM 155 N GLY A 9 -2.196 -1.092 -3.609 1.00 0.00 N ATOM 156 CA GLY A 9 -1.498 -0.492 -4.725 1.00 0.00 C ATOM 157 C GLY A 9 -0.312 -1.310 -5.187 1.00 0.00 C ATOM 158 O GLY A 9 0.350 -0.954 -6.161 1.00 0.00 O ATOM 0 H GLY A 9 -2.004 -0.664 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.192 -0.367 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.158 0.504 -4.441 1.00 0.00 H new ATOM 162 N ILE A 10 -0.053 -2.418 -4.505 1.00 0.00 N ATOM 163 CA ILE A 10 1.117 -3.225 -4.799 1.00 0.00 C ATOM 164 C ILE A 10 0.748 -4.429 -5.659 1.00 0.00 C ATOM 165 O ILE A 10 1.497 -4.816 -6.553 1.00 0.00 O ATOM 166 CB ILE A 10 1.811 -3.688 -3.501 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.042 -2.478 -2.585 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.127 -4.389 -3.820 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.963 -2.741 -1.417 1.00 0.00 C ATOM 0 H ILE A 10 -0.636 -2.775 -3.748 1.00 0.00 H new ATOM 0 HA ILE A 10 1.815 -2.602 -5.359 1.00 0.00 H new ATOM 0 HB ILE A 10 1.170 -4.403 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.454 -1.662 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.079 -2.139 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.603 -4.709 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.933 -5.259 -4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.787 -3.701 -4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.068 -1.832 -0.825 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.545 -3.533 -0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.941 -3.048 -1.787 1.00 0.00 H new ATOM 181 N CYS A 11 -0.416 -5.014 -5.403 1.00 0.00 N ATOM 182 CA CYS A 11 -0.849 -6.171 -6.181 1.00 0.00 C ATOM 183 C CYS A 11 -2.179 -5.906 -6.882 1.00 0.00 C ATOM 184 O CYS A 11 -2.540 -6.593 -7.836 1.00 0.00 O ATOM 185 CB CYS A 11 -0.952 -7.413 -5.291 1.00 0.00 C ATOM 186 SG CYS A 11 -2.291 -7.361 -4.077 1.00 0.00 S ATOM 0 H CYS A 11 -1.067 -4.715 -4.677 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.097 -6.353 -6.949 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.089 -8.288 -5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.007 -7.546 -4.764 1.00 0.00 H new ATOM 191 N ARG A 12 -2.892 -4.886 -6.394 1.00 0.00 N ATOM 192 CA ARG A 12 -4.194 -4.490 -6.935 1.00 0.00 C ATOM 193 C ARG A 12 -5.208 -5.624 -6.823 1.00 0.00 C ATOM 194 O ARG A 12 -6.081 -5.778 -7.678 1.00 0.00 O ATOM 195 CB ARG A 12 -4.071 -4.017 -8.389 1.00 0.00 C ATOM 196 CG ARG A 12 -3.210 -2.770 -8.563 1.00 0.00 C ATOM 197 CD ARG A 12 -3.739 -1.592 -7.757 1.00 0.00 C ATOM 198 NE ARG A 12 -5.139 -1.303 -8.058 1.00 0.00 N ATOM 199 CZ ARG A 12 -5.899 -0.458 -7.362 1.00 0.00 C ATOM 200 NH1 ARG A 12 -5.386 0.235 -6.352 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -7.171 -0.298 -7.689 1.00 0.00 N ATOM 0 H ARG A 12 -2.581 -4.311 -5.611 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.555 -3.654 -6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.650 -4.824 -8.989 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.068 -3.816 -8.781 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.188 -2.990 -8.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.173 -2.500 -9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.634 -1.805 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.134 -0.710 -7.966 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.563 -1.780 -8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.403 0.123 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.975 0.880 -5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.566 -0.820 -8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.756 0.348 -7.159 1.00 0.00 H new ATOM 215 N GLY A 13 -5.088 -6.415 -5.763 1.00 0.00 N ATOM 216 CA GLY A 13 -6.003 -7.516 -5.555 1.00 0.00 C ATOM 217 C GLY A 13 -7.227 -7.102 -4.770 1.00 0.00 C ATOM 218 O GLY A 13 -8.295 -6.886 -5.341 1.00 0.00 O ATOM 0 H GLY A 13 -4.372 -6.311 -5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.311 -7.917 -6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.489 -8.318 -5.026 1.00 0.00 H new ATOM 222 N VAL A 14 -7.075 -6.982 -3.460 1.00 0.00 N ATOM 223 CA VAL A 14 -8.190 -6.631 -2.596 1.00 0.00 C ATOM 224 C VAL A 14 -7.984 -5.252 -1.984 1.00 0.00 C ATOM 225 O VAL A 14 -7.038 -4.540 -2.343 1.00 0.00 O ATOM 226 CB VAL A 14 -8.386 -7.672 -1.470 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.559 -9.067 -2.049 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.224 -7.642 -0.492 1.00 0.00 C ATOM 0 H VAL A 14 -6.190 -7.123 -2.973 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.087 -6.620 -3.216 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.294 -7.410 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.695 -9.783 -1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.433 -9.085 -2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.673 -9.335 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.387 -8.384 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.298 -7.869 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.152 -6.651 -0.043 1.00 0.00 H new ATOM 238 N ASP A 15 -8.868 -4.874 -1.068 1.00 0.00 N ATOM 239 CA ASP A 15 -8.775 -3.580 -0.400 1.00 0.00 C ATOM 240 C ASP A 15 -7.505 -3.490 0.438 1.00 0.00 C ATOM 241 O ASP A 15 -7.108 -4.451 1.099 1.00 0.00 O ATOM 242 CB ASP A 15 -10.002 -3.323 0.483 1.00 0.00 C ATOM 243 CG ASP A 15 -11.280 -3.173 -0.319 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.452 -2.138 -0.994 1.00 0.00 O ATOM 245 OD2 ASP A 15 -12.123 -4.096 -0.275 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.659 -5.446 -0.770 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.739 -2.814 -1.175 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.115 -4.146 1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.839 -2.420 1.071 1.00 0.00 H new ATOM 250 N GLY A 16 -6.868 -2.331 0.392 1.00 0.00 N ATOM 251 CA GLY A 16 -5.669 -2.100 1.169 1.00 0.00 C ATOM 252 C GLY A 16 -5.992 -1.735 2.602 1.00 0.00 C ATOM 253 O GLY A 16 -6.005 -0.556 2.965 1.00 0.00 O ATOM 0 H GLY A 16 -7.164 -1.538 -0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.047 -2.995 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.088 -1.299 0.712 1.00 0.00 H new ATOM 257 N LYS A 17 -6.262 -2.751 3.414 1.00 0.00 N ATOM 258 CA LYS A 17 -6.639 -2.544 4.811 1.00 0.00 C ATOM 259 C LYS A 17 -5.484 -1.958 5.622 1.00 0.00 C ATOM 260 O LYS A 17 -5.696 -1.290 6.637 1.00 0.00 O ATOM 261 CB LYS A 17 -7.111 -3.858 5.439 1.00 0.00 C ATOM 262 CG LYS A 17 -6.213 -5.044 5.127 1.00 0.00 C ATOM 263 CD LYS A 17 -6.409 -6.172 6.126 1.00 0.00 C ATOM 264 CE LYS A 17 -7.820 -6.732 6.086 1.00 0.00 C ATOM 265 NZ LYS A 17 -7.991 -7.869 7.029 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.227 -3.730 3.129 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.460 -1.827 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.169 -3.733 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.120 -4.076 5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.425 -5.407 4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.171 -4.725 5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.697 -6.970 5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.192 -5.808 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.531 -5.944 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.051 -7.062 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.967 -8.223 6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.330 -8.632 6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.795 -7.548 7.999 1.00 0.00 H new ATOM 279 N TYR A 18 -4.265 -2.206 5.171 1.00 0.00 N ATOM 280 CA TYR A 18 -3.082 -1.691 5.844 1.00 0.00 C ATOM 281 C TYR A 18 -2.487 -0.533 5.048 1.00 0.00 C ATOM 282 O TYR A 18 -2.656 -0.453 3.828 1.00 0.00 O ATOM 283 CB TYR A 18 -2.047 -2.804 6.036 1.00 0.00 C ATOM 284 CG TYR A 18 -2.314 -3.709 7.223 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.549 -4.312 7.406 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.318 -3.964 8.156 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.789 -5.139 8.484 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.550 -4.790 9.239 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.787 -5.374 9.399 1.00 0.00 C ATOM 290 OH TYR A 18 -3.022 -6.195 10.478 1.00 0.00 O ATOM 0 H TYR A 18 -4.068 -2.762 4.339 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.371 -1.322 6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.013 -3.412 5.132 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.062 -2.352 6.154 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.338 -4.131 6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.346 -3.509 8.033 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.758 -5.600 8.610 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.765 -4.977 9.957 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.211 -6.256 11.025 1.00 0.00 H new ATOM 300 N LYS A 19 -1.794 0.358 5.737 1.00 0.00 N ATOM 301 CA LYS A 19 -1.234 1.544 5.108 1.00 0.00 C ATOM 302 C LYS A 19 0.207 1.749 5.570 1.00 0.00 C ATOM 303 O LYS A 19 0.553 1.426 6.705 1.00 0.00 O ATOM 304 CB LYS A 19 -2.104 2.762 5.453 1.00 0.00 C ATOM 305 CG LYS A 19 -1.859 3.993 4.599 1.00 0.00 C ATOM 306 CD LYS A 19 -0.684 4.810 5.089 1.00 0.00 C ATOM 307 CE LYS A 19 -0.605 6.133 4.358 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.750 7.024 4.679 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.605 0.282 6.736 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.225 1.418 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.152 2.478 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.936 3.025 6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.681 3.687 3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.754 4.614 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.780 4.987 6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.240 4.252 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.327 6.635 4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.579 5.951 3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.507 8.004 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.585 6.726 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.961 6.966 5.696 1.00 0.00 H new ATOM 322 N CYS A 20 1.041 2.272 4.683 1.00 0.00 N ATOM 323 CA CYS A 20 2.446 2.500 4.988 1.00 0.00 C ATOM 324 C CYS A 20 2.675 3.971 5.306 1.00 0.00 C ATOM 325 O CYS A 20 2.714 4.796 4.398 1.00 0.00 O ATOM 326 CB CYS A 20 3.312 2.079 3.798 1.00 0.00 C ATOM 327 SG CYS A 20 5.075 1.995 4.146 1.00 0.00 S ATOM 0 H CYS A 20 0.767 2.548 3.740 1.00 0.00 H new ATOM 0 HA CYS A 20 2.724 1.903 5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.977 1.102 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.150 2.782 2.981 1.00 0.00 H new ATOM 332 N PRO A 21 2.832 4.323 6.594 1.00 0.00 N ATOM 333 CA PRO A 21 2.988 5.722 7.025 1.00 0.00 C ATOM 334 C PRO A 21 4.290 6.349 6.531 1.00 0.00 C ATOM 335 O PRO A 21 4.475 7.564 6.595 1.00 0.00 O ATOM 336 CB PRO A 21 2.986 5.628 8.555 1.00 0.00 C ATOM 337 CG PRO A 21 3.411 4.232 8.853 1.00 0.00 C ATOM 338 CD PRO A 21 2.869 3.388 7.734 1.00 0.00 C ATOM 0 HA PRO A 21 2.200 6.358 6.621 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.671 6.352 8.996 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.997 5.835 8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.497 4.158 8.907 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.020 3.902 9.816 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.509 2.530 7.530 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.878 2.998 7.967 1.00 0.00 H new ATOM 346 N LYS A 22 5.186 5.514 6.031 1.00 0.00 N ATOM 347 CA LYS A 22 6.477 5.978 5.552 1.00 0.00 C ATOM 348 C LYS A 22 6.337 6.645 4.189 1.00 0.00 C ATOM 349 O LYS A 22 6.656 7.819 4.025 1.00 0.00 O ATOM 350 CB LYS A 22 7.456 4.811 5.448 1.00 0.00 C ATOM 351 CG LYS A 22 7.626 4.027 6.736 1.00 0.00 C ATOM 352 CD LYS A 22 8.352 4.833 7.797 1.00 0.00 C ATOM 353 CE LYS A 22 8.549 4.028 9.072 1.00 0.00 C ATOM 354 NZ LYS A 22 9.309 2.770 8.831 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.042 4.508 5.946 1.00 0.00 H new ATOM 0 HA LYS A 22 6.860 6.707 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.115 4.133 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.428 5.193 5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.647 3.730 7.112 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.181 3.111 6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.321 5.152 7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.785 5.737 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.079 4.636 9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.577 3.787 9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.781 2.476 9.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.655 2.023 8.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.023 2.932 8.092 1.00 0.00 H new ATOM 368 N CYS A 23 5.844 5.888 3.217 1.00 0.00 N ATOM 369 CA CYS A 23 5.756 6.370 1.849 1.00 0.00 C ATOM 370 C CYS A 23 4.331 6.821 1.527 1.00 0.00 C ATOM 371 O CYS A 23 4.116 7.750 0.747 1.00 0.00 O ATOM 372 CB CYS A 23 6.200 5.259 0.898 1.00 0.00 C ATOM 373 SG CYS A 23 5.135 3.806 0.953 1.00 0.00 S ATOM 0 H CYS A 23 5.499 4.938 3.353 1.00 0.00 H new ATOM 0 HA CYS A 23 6.412 7.232 1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.220 5.648 -0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.219 4.963 1.146 1.00 0.00 H new ATOM 378 N GLY A 24 3.357 6.164 2.148 1.00 0.00 N ATOM 379 CA GLY A 24 1.969 6.535 1.960 1.00 0.00 C ATOM 380 C GLY A 24 1.231 5.561 1.070 1.00 0.00 C ATOM 381 O GLY A 24 0.209 5.901 0.475 1.00 0.00 O ATOM 0 H GLY A 24 3.507 5.378 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.474 6.585 2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.918 7.533 1.524 1.00 0.00 H new ATOM 385 N VAL A 25 1.741 4.344 0.987 1.00 0.00 N ATOM 386 CA VAL A 25 1.159 3.336 0.115 1.00 0.00 C ATOM 387 C VAL A 25 0.121 2.498 0.864 1.00 0.00 C ATOM 388 O VAL A 25 0.119 2.445 2.097 1.00 0.00 O ATOM 389 CB VAL A 25 2.253 2.415 -0.478 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.726 1.380 0.533 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.773 1.750 -1.760 1.00 0.00 C ATOM 0 H VAL A 25 2.557 4.029 1.512 1.00 0.00 H new ATOM 0 HA VAL A 25 0.662 3.857 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 25 3.109 3.043 -0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.493 0.753 0.080 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.140 1.886 1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.884 0.759 0.839 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.561 1.109 -2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.888 1.149 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.525 2.515 -2.496 1.00 0.00 H new ATOM 401 N ARG A 26 -0.765 1.869 0.111 1.00 0.00 N ATOM 402 CA ARG A 26 -1.783 0.995 0.669 1.00 0.00 C ATOM 403 C ARG A 26 -1.558 -0.440 0.212 1.00 0.00 C ATOM 404 O ARG A 26 -1.449 -0.708 -0.986 1.00 0.00 O ATOM 405 CB ARG A 26 -3.177 1.452 0.230 1.00 0.00 C ATOM 406 CG ARG A 26 -3.724 2.626 1.021 1.00 0.00 C ATOM 407 CD ARG A 26 -4.187 2.192 2.401 1.00 0.00 C ATOM 408 NE ARG A 26 -4.809 3.284 3.142 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.598 3.110 4.201 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.915 1.884 4.603 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.083 4.162 4.847 1.00 0.00 N ATOM 0 H ARG A 26 -0.799 1.950 -0.905 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.714 1.043 1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.143 1.724 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.868 0.614 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.955 3.393 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.557 3.076 0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.897 1.371 2.303 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.336 1.811 2.965 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.629 4.238 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.554 1.073 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.519 1.754 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.852 5.104 4.533 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.687 4.029 5.658 1.00 0.00 H new ATOM 425 N TYR A 27 -1.493 -1.358 1.159 1.00 0.00 N ATOM 426 CA TYR A 27 -1.328 -2.769 0.841 1.00 0.00 C ATOM 427 C TYR A 27 -2.402 -3.610 1.509 1.00 0.00 C ATOM 428 O TYR A 27 -2.967 -3.239 2.538 1.00 0.00 O ATOM 429 CB TYR A 27 0.061 -3.296 1.227 1.00 0.00 C ATOM 430 CG TYR A 27 0.763 -2.507 2.301 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.150 -2.250 3.513 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.050 -2.028 2.103 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.793 -1.538 4.495 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.698 -1.314 3.085 1.00 0.00 C ATOM 435 CZ TYR A 27 2.059 -1.074 4.281 1.00 0.00 C ATOM 436 OH TYR A 27 2.692 -0.372 5.271 1.00 0.00 O ATOM 0 H TYR A 27 -1.552 -1.154 2.157 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.428 -2.855 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.038 -4.329 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.689 -3.308 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.851 -2.615 3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.550 -2.218 1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.298 -1.345 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.699 -0.945 2.919 1.00 0.00 H new ATOM 0 HH TYR A 27 3.253 -0.980 5.796 1.00 0.00 H new ATOM 446 N CYS A 28 -2.667 -4.747 0.887 1.00 0.00 N ATOM 447 CA CYS A 28 -3.723 -5.649 1.304 1.00 0.00 C ATOM 448 C CYS A 28 -3.372 -6.361 2.604 1.00 0.00 C ATOM 449 O CYS A 28 -4.260 -6.810 3.326 1.00 0.00 O ATOM 450 CB CYS A 28 -3.984 -6.674 0.196 1.00 0.00 C ATOM 451 SG CYS A 28 -2.533 -7.664 -0.264 1.00 0.00 S ATOM 0 H CYS A 28 -2.149 -5.071 0.070 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.623 -5.061 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.780 -7.345 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.347 -6.151 -0.688 1.00 0.00 H new ATOM 456 N SER A 29 -2.076 -6.452 2.895 1.00 0.00 N ATOM 457 CA SER A 29 -1.598 -7.156 4.077 1.00 0.00 C ATOM 458 C SER A 29 -0.078 -7.135 4.131 1.00 0.00 C ATOM 459 O SER A 29 0.567 -6.409 3.364 1.00 0.00 O ATOM 460 CB SER A 29 -2.081 -8.609 4.065 1.00 0.00 C ATOM 461 OG SER A 29 -1.678 -9.262 2.873 1.00 0.00 O ATOM 0 H SER A 29 -1.337 -6.044 2.323 1.00 0.00 H new ATOM 0 HA SER A 29 -1.997 -6.649 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.679 -9.138 4.929 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.167 -8.637 4.151 1.00 0.00 H new ATOM 0 HG SER A 29 -1.995 -10.189 2.885 1.00 0.00 H new ATOM 467 N LEU A 30 0.489 -7.945 5.014 1.00 0.00 N ATOM 468 CA LEU A 30 1.933 -8.101 5.105 1.00 0.00 C ATOM 469 C LEU A 30 2.511 -8.687 3.825 1.00 0.00 C ATOM 470 O LEU A 30 3.703 -8.526 3.550 1.00 0.00 O ATOM 471 CB LEU A 30 2.302 -8.994 6.285 1.00 0.00 C ATOM 472 CG LEU A 30 2.351 -8.296 7.648 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.638 -9.301 8.748 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.404 -7.197 7.650 1.00 0.00 C ATOM 0 H LEU A 30 -0.035 -8.509 5.683 1.00 0.00 H new ATOM 0 HA LEU A 30 2.359 -7.109 5.254 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.582 -9.811 6.340 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.277 -9.441 6.090 1.00 0.00 H new ATOM 0 HG LEU A 30 1.378 -7.842 7.835 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.669 -8.789 9.710 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.852 -10.056 8.765 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.599 -9.781 8.561 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.423 -6.713 8.627 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.382 -7.630 7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.162 -6.460 6.885 1.00 0.00 H new ATOM 486 N LYS A 31 1.663 -9.361 3.045 1.00 0.00 N ATOM 487 CA LYS A 31 2.083 -9.961 1.784 1.00 0.00 C ATOM 488 C LYS A 31 2.809 -8.947 0.909 1.00 0.00 C ATOM 489 O LYS A 31 3.876 -9.226 0.357 1.00 0.00 O ATOM 490 CB LYS A 31 0.871 -10.495 1.021 1.00 0.00 C ATOM 491 CG LYS A 31 0.139 -11.620 1.723 1.00 0.00 C ATOM 492 CD LYS A 31 0.978 -12.882 1.777 1.00 0.00 C ATOM 493 CE LYS A 31 0.137 -14.088 2.157 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.894 -14.401 1.127 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.678 -9.503 3.269 1.00 0.00 H new ATOM 0 HA LYS A 31 2.763 -10.780 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.174 -9.675 0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.198 -10.845 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.120 -11.311 2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.797 -11.826 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.445 -13.053 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.783 -12.755 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.786 -14.953 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.352 -13.902 3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.769 -15.379 0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.842 -14.293 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.791 -13.749 0.323 1.00 0.00 H new ATOM 508 N CYS A 32 2.225 -7.766 0.798 1.00 0.00 N ATOM 509 CA CYS A 32 2.786 -6.716 -0.026 1.00 0.00 C ATOM 510 C CYS A 32 3.534 -5.694 0.827 1.00 0.00 C ATOM 511 O CYS A 32 4.310 -4.894 0.312 1.00 0.00 O ATOM 512 CB CYS A 32 1.671 -6.052 -0.833 1.00 0.00 C ATOM 513 SG CYS A 32 0.831 -7.186 -1.962 1.00 0.00 S ATOM 0 H CYS A 32 1.358 -7.512 1.272 1.00 0.00 H new ATOM 0 HA CYS A 32 3.508 -7.152 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.939 -5.626 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.090 -5.225 -1.406 1.00 0.00 H new ATOM 518 N TYR A 33 3.301 -5.736 2.134 1.00 0.00 N ATOM 519 CA TYR A 33 3.972 -4.827 3.058 1.00 0.00 C ATOM 520 C TYR A 33 5.485 -5.059 3.027 1.00 0.00 C ATOM 521 O TYR A 33 6.255 -4.168 2.678 1.00 0.00 O ATOM 522 CB TYR A 33 3.447 -5.020 4.489 1.00 0.00 C ATOM 523 CG TYR A 33 3.812 -3.902 5.453 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.782 -2.960 5.130 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.168 -3.778 6.679 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.103 -1.933 5.996 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.485 -2.756 7.552 1.00 0.00 C ATOM 528 CZ TYR A 33 4.452 -1.837 7.206 1.00 0.00 C ATOM 529 OH TYR A 33 4.763 -0.810 8.067 1.00 0.00 O ATOM 0 H TYR A 33 2.654 -6.388 2.578 1.00 0.00 H new ATOM 0 HA TYR A 33 3.760 -3.805 2.742 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.361 -5.112 4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.835 -5.961 4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.295 -3.033 4.182 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.407 -4.493 6.953 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.859 -1.210 5.726 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.977 -2.677 8.502 1.00 0.00 H new ATOM 0 HH TYR A 33 4.215 -0.884 8.876 1.00 0.00 H new ATOM 539 N LYS A 34 5.903 -6.265 3.377 1.00 0.00 N ATOM 540 CA LYS A 34 7.325 -6.577 3.463 1.00 0.00 C ATOM 541 C LYS A 34 7.882 -6.979 2.102 1.00 0.00 C ATOM 542 O LYS A 34 8.624 -7.955 1.975 1.00 0.00 O ATOM 543 CB LYS A 34 7.566 -7.675 4.499 1.00 0.00 C ATOM 544 CG LYS A 34 7.188 -7.253 5.909 1.00 0.00 C ATOM 545 CD LYS A 34 7.596 -8.292 6.939 1.00 0.00 C ATOM 546 CE LYS A 34 7.307 -7.805 8.350 1.00 0.00 C ATOM 547 NZ LYS A 34 7.830 -8.733 9.383 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.283 -7.042 3.606 1.00 0.00 H new ATOM 0 HA LYS A 34 7.853 -5.679 3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.991 -8.559 4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.618 -7.960 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.666 -6.302 6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.111 -7.091 5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.059 -9.222 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.659 -8.512 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.752 -6.820 8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.231 -7.690 8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.610 -8.360 10.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.387 -9.667 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.861 -8.824 9.278 1.00 0.00 H new ATOM 561 N ASP A 35 7.526 -6.201 1.094 1.00 0.00 N ATOM 562 CA ASP A 35 7.988 -6.412 -0.260 1.00 0.00 C ATOM 563 C ASP A 35 9.047 -5.369 -0.589 1.00 0.00 C ATOM 564 O ASP A 35 9.012 -4.259 -0.057 1.00 0.00 O ATOM 565 CB ASP A 35 6.804 -6.305 -1.226 1.00 0.00 C ATOM 566 CG ASP A 35 7.195 -6.480 -2.674 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.531 -5.474 -3.326 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.155 -7.625 -3.171 1.00 0.00 O ATOM 0 H ASP A 35 6.903 -5.400 1.197 1.00 0.00 H new ATOM 0 HA ASP A 35 8.426 -7.405 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.061 -7.059 -0.964 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.329 -5.332 -1.100 1.00 0.00 H new ATOM 573 N ALA A 36 9.998 -5.730 -1.431 1.00 0.00 N ATOM 574 CA ALA A 36 11.054 -4.804 -1.823 1.00 0.00 C ATOM 575 C ALA A 36 11.176 -4.726 -3.340 1.00 0.00 C ATOM 576 O ALA A 36 12.152 -4.193 -3.875 1.00 0.00 O ATOM 577 CB ALA A 36 12.380 -5.214 -1.200 1.00 0.00 C ATOM 0 H ALA A 36 10.064 -6.654 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 36 10.790 -3.813 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.157 -4.512 -1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.289 -5.208 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.645 -6.216 -1.536 1.00 0.00 H new ATOM 583 N ALA A 37 10.175 -5.251 -4.027 1.00 0.00 N ATOM 584 CA ALA A 37 10.149 -5.236 -5.479 1.00 0.00 C ATOM 585 C ALA A 37 9.289 -4.084 -5.965 1.00 0.00 C ATOM 586 O ALA A 37 9.695 -3.302 -6.825 1.00 0.00 O ATOM 587 CB ALA A 37 9.622 -6.560 -6.013 1.00 0.00 C ATOM 0 H ALA A 37 9.364 -5.696 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 37 11.164 -5.099 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.608 -6.533 -7.103 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.269 -7.371 -5.678 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.611 -6.725 -5.642 1.00 0.00 H new ATOM 593 N LYS A 38 8.108 -3.977 -5.381 1.00 0.00 N ATOM 594 CA LYS A 38 7.173 -2.922 -5.718 1.00 0.00 C ATOM 595 C LYS A 38 7.047 -1.948 -4.559 1.00 0.00 C ATOM 596 O LYS A 38 6.859 -0.746 -4.763 1.00 0.00 O ATOM 597 CB LYS A 38 5.805 -3.502 -6.065 1.00 0.00 C ATOM 598 CG LYS A 38 5.790 -4.296 -7.357 1.00 0.00 C ATOM 599 CD LYS A 38 4.395 -4.794 -7.672 1.00 0.00 C ATOM 600 CE LYS A 38 4.352 -5.550 -8.986 1.00 0.00 C ATOM 601 NZ LYS A 38 2.972 -5.985 -9.335 1.00 0.00 N1+ ATOM 0 H LYS A 38 7.773 -4.618 -4.662 1.00 0.00 H new ATOM 0 HA LYS A 38 7.553 -2.391 -6.591 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.475 -4.146 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.084 -2.688 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.151 -3.673 -8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.472 -5.142 -7.276 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.050 -5.443 -6.867 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.708 -3.949 -7.716 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.744 -4.917 -9.782 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.002 -6.423 -8.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.955 -7.017 -9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.320 -5.720 -8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.675 -5.523 -10.218 1.00 0.00 H new ATOM 615 N HIS A 39 7.142 -2.468 -3.340 1.00 0.00 N ATOM 616 CA HIS A 39 7.134 -1.616 -2.163 1.00 0.00 C ATOM 617 C HIS A 39 8.520 -1.016 -1.984 1.00 0.00 C ATOM 618 O HIS A 39 9.401 -1.618 -1.373 1.00 0.00 O ATOM 619 CB HIS A 39 6.715 -2.400 -0.913 1.00 0.00 C ATOM 620 CG HIS A 39 6.379 -1.516 0.253 1.00 0.00 C ATOM 621 ND1 HIS A 39 6.796 -1.733 1.549 1.00 0.00 N ATOM 622 CD2 HIS A 39 5.644 -0.382 0.287 1.00 0.00 C ATOM 623 CE1 HIS A 39 6.313 -0.745 2.310 1.00 0.00 C ATOM 624 NE2 HIS A 39 5.606 0.106 1.593 1.00 0.00 N ATOM 0 H HIS A 39 7.225 -3.466 -3.145 1.00 0.00 H new ATOM 0 HA HIS A 39 6.404 -0.819 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.850 -3.019 -1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 39 7.522 -3.076 -0.628 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.372 -2.511 1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.161 0.075 -0.564 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.480 -0.656 3.373 1.00 0.00 H new ATOM 0 HE2 HIS A 39 5.131 0.946 1.924 1.00 0.00 H new ATOM 632 N VAL A 40 8.714 0.167 -2.540 1.00 0.00 N ATOM 633 CA VAL A 40 10.032 0.769 -2.587 1.00 0.00 C ATOM 634 C VAL A 40 10.249 1.708 -1.420 1.00 0.00 C ATOM 635 O VAL A 40 9.487 2.653 -1.213 1.00 0.00 O ATOM 636 CB VAL A 40 10.269 1.521 -3.914 1.00 0.00 C ATOM 637 CG1 VAL A 40 11.668 2.121 -3.956 1.00 0.00 C ATOM 638 CG2 VAL A 40 10.048 0.592 -5.102 1.00 0.00 C ATOM 0 H VAL A 40 7.976 0.728 -2.964 1.00 0.00 H new ATOM 0 HA VAL A 40 10.753 -0.046 -2.521 1.00 0.00 H new ATOM 0 HB VAL A 40 9.549 2.337 -3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 40 11.811 2.646 -4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 40 11.788 2.822 -3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 40 12.408 1.325 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.220 1.139 -6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.742 -0.247 -5.042 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.024 0.218 -5.086 1.00 0.00 H new ATOM 648 N HIS A 41 11.286 1.423 -0.654 1.00 0.00 N ATOM 649 CA HIS A 41 11.664 2.243 0.477 1.00 0.00 C ATOM 650 C HIS A 41 13.156 2.491 0.495 1.00 0.00 C ATOM 651 O HIS A 41 13.939 1.707 -0.046 1.00 0.00 O ATOM 652 CB HIS A 41 11.265 1.580 1.790 1.00 0.00 C ATOM 653 CG HIS A 41 9.925 1.985 2.299 1.00 0.00 C ATOM 654 ND1 HIS A 41 9.363 1.465 3.438 1.00 0.00 N ATOM 655 CD2 HIS A 41 9.058 2.929 1.846 1.00 0.00 C ATOM 656 CE1 HIS A 41 8.208 2.099 3.648 1.00 0.00 C ATOM 657 NE2 HIS A 41 7.983 3.001 2.710 1.00 0.00 N ATOM 0 H HIS A 41 11.890 0.614 -0.801 1.00 0.00 H new ATOM 0 HA HIS A 41 11.139 3.192 0.373 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.278 0.498 1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 41 12.014 1.817 2.545 1.00 0.00 H new ATOM 0 HD1 HIS A 41 9.758 0.726 4.020 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.189 3.526 0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.544 1.901 4.476 1.00 0.00 H new ATOM 665 N LYS A 42 13.537 3.595 1.111 1.00 0.00 N ATOM 666 CA LYS A 42 14.932 3.898 1.349 1.00 0.00 C ATOM 667 C LYS A 42 15.181 3.920 2.850 1.00 0.00 C ATOM 668 O LYS A 42 15.799 3.004 3.394 1.00 0.00 O ATOM 669 CB LYS A 42 15.311 5.247 0.728 1.00 0.00 C ATOM 670 CG LYS A 42 15.023 5.350 -0.763 1.00 0.00 C ATOM 671 CD LYS A 42 15.734 4.261 -1.549 1.00 0.00 C ATOM 672 CE LYS A 42 15.544 4.441 -3.047 1.00 0.00 C ATOM 673 NZ LYS A 42 16.125 5.724 -3.529 1.00 0.00 N1+ ATOM 0 H LYS A 42 12.890 4.303 1.458 1.00 0.00 H new ATOM 0 HA LYS A 42 15.551 3.131 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 42 14.770 6.038 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 42 16.373 5.425 0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.949 5.278 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 42 15.339 6.327 -1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 42 16.798 4.275 -1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 42 15.353 3.285 -1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 42 16.011 3.610 -3.575 1.00 0.00 H new ATOM 0 HE3 LYS A 42 14.481 4.412 -3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 16.254 5.681 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.482 6.507 -3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 17.046 5.882 -3.072 1.00 0.00 H new ATOM 687 N GLU A 43 14.662 4.963 3.504 1.00 0.00 N ATOM 688 CA GLU A 43 14.742 5.128 4.957 1.00 0.00 C ATOM 689 C GLU A 43 16.182 5.274 5.449 1.00 0.00 C ATOM 690 O GLU A 43 17.099 4.617 4.953 1.00 0.00 O ATOM 691 CB GLU A 43 14.038 3.979 5.688 1.00 0.00 C ATOM 692 CG GLU A 43 12.534 3.946 5.455 1.00 0.00 C ATOM 693 CD GLU A 43 11.812 3.024 6.417 1.00 0.00 C ATOM 694 OE1 GLU A 43 11.563 3.440 7.569 1.00 0.00 O1- ATOM 695 OE2 GLU A 43 11.487 1.883 6.034 1.00 0.00 O ATOM 0 H GLU A 43 14.170 5.723 3.035 1.00 0.00 H new ATOM 0 HA GLU A 43 14.223 6.057 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 43 14.470 3.032 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 43 14.231 4.066 6.757 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.133 4.955 5.555 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.336 3.624 4.433 1.00 0.00 H new ATOM 702 N SER A 44 16.360 6.156 6.430 1.00 0.00 N ATOM 703 CA SER A 44 17.661 6.439 7.035 1.00 0.00 C ATOM 704 C SER A 44 18.562 7.211 6.071 1.00 0.00 C ATOM 705 O SER A 44 18.964 8.338 6.370 1.00 0.00 O ATOM 706 CB SER A 44 18.343 5.145 7.492 1.00 0.00 C ATOM 707 OG SER A 44 17.476 4.371 8.305 1.00 0.00 O ATOM 0 H SER A 44 15.597 6.701 6.832 1.00 0.00 H new ATOM 0 HA SER A 44 17.491 7.065 7.911 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.646 4.563 6.622 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.250 5.385 8.047 1.00 0.00 H new ATOM 0 HG SER A 44 17.934 3.550 8.582 1.00 0.00 H new ATOM 713 N GLU A 45 18.852 6.613 4.918 1.00 0.00 N ATOM 714 CA GLU A 45 19.711 7.226 3.912 1.00 0.00 C ATOM 715 C GLU A 45 21.079 7.540 4.515 1.00 0.00 C ATOM 716 O GLU A 45 21.480 8.700 4.632 1.00 0.00 O ATOM 717 CB GLU A 45 19.056 8.494 3.347 1.00 0.00 C ATOM 718 CG GLU A 45 19.741 9.040 2.105 1.00 0.00 C ATOM 719 CD GLU A 45 19.638 8.095 0.929 1.00 0.00 C ATOM 720 OE1 GLU A 45 20.458 7.157 0.835 1.00 0.00 O ATOM 721 OE2 GLU A 45 18.727 8.280 0.094 1.00 0.00 O1- ATOM 0 H GLU A 45 18.499 5.693 4.657 1.00 0.00 H new ATOM 0 HA GLU A 45 19.849 6.524 3.089 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.014 8.278 3.110 1.00 0.00 H new ATOM 0 HB3 GLU A 45 19.055 9.265 4.118 1.00 0.00 H new ATOM 0 HG2 GLU A 45 19.295 9.998 1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 45 20.792 9.228 2.326 1.00 0.00 H new ATOM 728 N GLN A 46 21.773 6.489 4.929 1.00 0.00 N ATOM 729 CA GLN A 46 23.084 6.629 5.537 1.00 0.00 C ATOM 730 C GLN A 46 24.133 5.963 4.655 1.00 0.00 C ATOM 731 O GLN A 46 24.357 4.745 4.810 1.00 0.00 O ATOM 732 CB GLN A 46 23.099 6.007 6.938 1.00 0.00 C ATOM 733 CG GLN A 46 22.049 6.580 7.876 1.00 0.00 C ATOM 734 CD GLN A 46 22.094 5.959 9.258 1.00 0.00 C ATOM 735 OE1 GLN A 46 21.377 4.862 9.440 1.00 0.00 O flip ATOM 736 NE2 GLN A 46 22.780 6.451 10.154 1.00 0.00 N flip ATOM 737 OXT GLN A 46 24.720 6.656 3.800 1.00 0.00 O ATOM 0 H GLN A 46 21.446 5.526 4.853 1.00 0.00 H new ATOM 0 HA GLN A 46 23.315 7.690 5.632 1.00 0.00 H new ATOM 0 HB2 GLN A 46 22.945 4.932 6.849 1.00 0.00 H new ATOM 0 HB3 GLN A 46 24.085 6.153 7.379 1.00 0.00 H new ATOM 0 HG2 GLN A 46 22.194 7.657 7.962 1.00 0.00 H new ATOM 0 HG3 GLN A 46 21.060 6.425 7.445 1.00 0.00 H new ATOM 0 HE21 GLN A 46 23.320 7.298 9.976 1.00 0.00 H new ATOM 0 HE22 GLN A 46 22.809 6.012 11.074 1.00 0.00 H new TER 746 GLN A 46 HETATM 747 ZN ZN A 101 -1.421 -6.715 -2.052 1.00 0.00 ZN HETATM 748 ZN ZN A 102 6.237 2.198 2.170 1.00 0.00 ZN