USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=17 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 Set 1.1: A 1 MET CE :methyl -168:sc= -0.073 (180deg=-0.388) USER MOD Set 1.2: A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Single : A 0 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.044) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A -2 GLY N :NH3+ -115:sc= 0.102 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 0.654 (180deg=-0.34!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.0637 (180deg=-0.351) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 98:sc= 0.802 USER MOD Single : A 29 SER OG : rot -9:sc= 0.821 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 162:sc= -0.0574 (180deg=-0.381) USER MOD Single : A 39 HIS : +bothHN:sc= -2.93! K(o=-2.9!,f=-5.5) USER MOD Single : A 41 HIS : no HE2:sc= -4.45 X(o=-4.4,f=-4.7!) USER MOD Single : A 42 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0709) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.0135 F(o=-0.8,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -2 -24.447 -5.122 -9.812 1.00 0.00 N ATOM 2 CA GLY A -2 -23.996 -4.530 -8.533 1.00 0.00 C ATOM 3 C GLY A -2 -23.711 -3.052 -8.663 1.00 0.00 C ATOM 4 O GLY A -2 -24.039 -2.443 -9.682 1.00 0.00 O ATOM 0 H1 GLY A -2 -25.429 -5.450 -9.716 1.00 0.00 H new ATOM 0 H2 GLY A -2 -24.393 -4.406 -10.564 1.00 0.00 H new ATOM 0 H3 GLY A -2 -23.836 -5.927 -10.056 1.00 0.00 H new ATOM 0 HA2 GLY A -2 -24.760 -4.686 -7.772 1.00 0.00 H new ATOM 0 HA3 GLY A -2 -23.097 -5.044 -8.193 1.00 0.00 H new ATOM 10 N PRO A -1 -23.108 -2.440 -7.639 1.00 0.00 N ATOM 11 CA PRO A -1 -22.757 -1.022 -7.656 1.00 0.00 C ATOM 12 C PRO A -1 -21.521 -0.760 -8.508 1.00 0.00 C ATOM 13 O PRO A -1 -20.746 -1.675 -8.795 1.00 0.00 O ATOM 14 CB PRO A -1 -22.463 -0.699 -6.181 1.00 0.00 C ATOM 15 CG PRO A -1 -22.806 -1.934 -5.408 1.00 0.00 C ATOM 16 CD PRO A -1 -22.718 -3.073 -6.378 1.00 0.00 C ATOM 0 HA PRO A -1 -23.550 -0.409 -8.084 1.00 0.00 H new ATOM 0 HB2 PRO A -1 -21.416 -0.431 -6.042 1.00 0.00 H new ATOM 0 HB3 PRO A -1 -23.057 0.150 -5.842 1.00 0.00 H new ATOM 0 HG2 PRO A -1 -22.116 -2.077 -4.576 1.00 0.00 H new ATOM 0 HG3 PRO A -1 -23.807 -1.861 -4.983 1.00 0.00 H new ATOM 0 HD2 PRO A -1 -21.712 -3.489 -6.426 1.00 0.00 H new ATOM 0 HD3 PRO A -1 -23.388 -3.889 -6.108 1.00 0.00 H new ATOM 24 N HIS A 0 -21.322 0.490 -8.908 1.00 0.00 N ATOM 25 CA HIS A 0 -20.142 0.848 -9.688 1.00 0.00 C ATOM 26 C HIS A 0 -18.971 1.169 -8.761 1.00 0.00 C ATOM 27 O HIS A 0 -18.262 2.158 -8.949 1.00 0.00 O ATOM 28 CB HIS A 0 -20.433 2.014 -10.656 1.00 0.00 C ATOM 29 CG HIS A 0 -20.870 3.304 -10.017 1.00 0.00 C ATOM 30 ND1 HIS A 0 -22.190 3.691 -9.926 1.00 0.00 N ATOM 31 CD2 HIS A 0 -20.149 4.318 -9.480 1.00 0.00 C ATOM 32 CE1 HIS A 0 -22.260 4.881 -9.361 1.00 0.00 C ATOM 33 NE2 HIS A 0 -21.038 5.283 -9.080 1.00 0.00 N ATOM 0 H HIS A 0 -21.954 1.265 -8.709 1.00 0.00 H new ATOM 0 HA HIS A 0 -19.867 -0.011 -10.301 1.00 0.00 H new ATOM 0 HB2 HIS A 0 -19.534 2.207 -11.242 1.00 0.00 H new ATOM 0 HB3 HIS A 0 -21.207 1.696 -11.355 1.00 0.00 H new ATOM 0 HD2 HIS A 0 -19.074 4.359 -9.385 1.00 0.00 H new ATOM 0 HE1 HIS A 0 -23.167 5.433 -9.162 1.00 0.00 H new ATOM 0 HE2 HIS A 0 -20.792 6.168 -8.637 1.00 0.00 H new ATOM 42 N MET A 1 -18.772 0.300 -7.771 1.00 0.00 N ATOM 43 CA MET A 1 -17.748 0.486 -6.747 1.00 0.00 C ATOM 44 C MET A 1 -18.003 1.756 -5.954 1.00 0.00 C ATOM 45 O MET A 1 -17.175 2.665 -5.912 1.00 0.00 O ATOM 46 CB MET A 1 -16.342 0.495 -7.353 1.00 0.00 C ATOM 47 CG MET A 1 -15.932 -0.845 -7.942 1.00 0.00 C ATOM 48 SD MET A 1 -16.154 -2.211 -6.781 1.00 0.00 S ATOM 49 CE MET A 1 -15.181 -1.643 -5.386 1.00 0.00 C ATOM 0 H MET A 1 -19.318 -0.554 -7.657 1.00 0.00 H new ATOM 0 HA MET A 1 -17.806 -0.362 -6.065 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.295 1.256 -8.132 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.624 0.781 -6.584 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.518 -1.038 -8.840 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.887 -0.799 -8.248 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.045 -2.462 -4.680 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.207 -1.300 -5.737 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.699 -0.821 -4.892 1.00 0.00 H new ATOM 59 N VAL A 2 -19.165 1.805 -5.321 1.00 0.00 N ATOM 60 CA VAL A 2 -19.544 2.943 -4.497 1.00 0.00 C ATOM 61 C VAL A 2 -18.932 2.804 -3.103 1.00 0.00 C ATOM 62 O VAL A 2 -18.962 3.734 -2.292 1.00 0.00 O ATOM 63 CB VAL A 2 -21.083 3.066 -4.402 1.00 0.00 C ATOM 64 CG1 VAL A 2 -21.676 1.905 -3.619 1.00 0.00 C ATOM 65 CG2 VAL A 2 -21.491 4.400 -3.794 1.00 0.00 C ATOM 0 H VAL A 2 -19.866 1.065 -5.363 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.162 3.851 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.483 3.026 -5.415 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.759 2.016 -3.567 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -21.431 0.967 -4.117 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -21.264 1.898 -2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.578 4.458 -3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.073 4.486 -2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.115 5.213 -4.415 1.00 0.00 H new ATOM 75 N SER A 3 -18.370 1.630 -2.838 1.00 0.00 N ATOM 76 CA SER A 3 -17.700 1.360 -1.578 1.00 0.00 C ATOM 77 C SER A 3 -16.484 2.269 -1.418 1.00 0.00 C ATOM 78 O SER A 3 -15.638 2.353 -2.310 1.00 0.00 O ATOM 79 CB SER A 3 -17.281 -0.109 -1.524 1.00 0.00 C ATOM 80 OG SER A 3 -18.385 -0.956 -1.811 1.00 0.00 O ATOM 0 H SER A 3 -18.367 0.845 -3.489 1.00 0.00 H new ATOM 0 HA SER A 3 -18.388 1.563 -0.757 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.481 -0.291 -2.241 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.883 -0.343 -0.536 1.00 0.00 H new ATOM 0 HG SER A 3 -18.098 -1.892 -1.774 1.00 0.00 H new ATOM 86 N SER A 4 -16.411 2.957 -0.289 1.00 0.00 N ATOM 87 CA SER A 4 -15.340 3.904 -0.039 1.00 0.00 C ATOM 88 C SER A 4 -14.123 3.198 0.546 1.00 0.00 C ATOM 89 O SER A 4 -13.957 3.123 1.765 1.00 0.00 O ATOM 90 CB SER A 4 -15.828 5.000 0.909 1.00 0.00 C ATOM 91 OG SER A 4 -17.010 5.606 0.409 1.00 0.00 O ATOM 0 H SER A 4 -17.086 2.875 0.471 1.00 0.00 H new ATOM 0 HA SER A 4 -15.046 4.358 -0.985 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.020 4.576 1.895 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.051 5.754 1.032 1.00 0.00 H new ATOM 0 HG SER A 4 -17.308 6.303 1.030 1.00 0.00 H new ATOM 97 N ALA A 5 -13.281 2.678 -0.332 1.00 0.00 N ATOM 98 CA ALA A 5 -12.088 1.959 0.078 1.00 0.00 C ATOM 99 C ALA A 5 -11.078 1.926 -1.036 1.00 0.00 C ATOM 100 O ALA A 5 -11.419 2.004 -2.218 1.00 0.00 O ATOM 101 CB ALA A 5 -12.435 0.546 0.514 1.00 0.00 C ATOM 0 H ALA A 5 -13.405 2.742 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.652 2.486 0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.527 0.025 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.129 0.584 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -12.899 0.013 -0.316 1.00 0.00 H new ATOM 107 N VAL A 6 -9.835 1.801 -0.641 1.00 0.00 N ATOM 108 CA VAL A 6 -8.734 1.836 -1.562 1.00 0.00 C ATOM 109 C VAL A 6 -8.280 0.414 -1.870 1.00 0.00 C ATOM 110 O VAL A 6 -8.530 -0.497 -1.088 1.00 0.00 O ATOM 111 CB VAL A 6 -7.581 2.658 -0.958 1.00 0.00 C ATOM 112 CG1 VAL A 6 -6.811 1.856 0.082 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.672 3.173 -2.047 1.00 0.00 C ATOM 0 H VAL A 6 -9.561 1.672 0.333 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.047 2.310 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.010 3.518 -0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.004 2.466 0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.485 1.563 0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.392 0.964 -0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.863 3.752 -1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.255 2.332 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.241 3.808 -2.726 1.00 0.00 H new ATOM 123 N LYS A 7 -7.647 0.215 -3.013 1.00 0.00 N ATOM 124 CA LYS A 7 -7.145 -1.103 -3.374 1.00 0.00 C ATOM 125 C LYS A 7 -5.655 -1.195 -3.080 1.00 0.00 C ATOM 126 O LYS A 7 -4.968 -0.176 -3.004 1.00 0.00 O ATOM 127 CB LYS A 7 -7.405 -1.393 -4.851 1.00 0.00 C ATOM 128 CG LYS A 7 -8.865 -1.292 -5.254 1.00 0.00 C ATOM 129 CD LYS A 7 -9.710 -2.337 -4.545 1.00 0.00 C ATOM 130 CE LYS A 7 -11.121 -2.371 -5.100 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.939 -3.430 -4.458 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.468 0.943 -3.705 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.672 -1.847 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.823 -0.697 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.044 -2.395 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.241 -0.297 -5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.956 -1.419 -6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.249 -3.318 -4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.742 -2.120 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.596 -1.402 -4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.085 -2.542 -6.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.850 -3.514 -4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.433 -4.337 -4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.108 -3.182 -3.462 1.00 0.00 H new ATOM 145 N CYS A 8 -5.166 -2.416 -2.901 1.00 0.00 N ATOM 146 CA CYS A 8 -3.754 -2.645 -2.624 1.00 0.00 C ATOM 147 C CYS A 8 -2.900 -2.172 -3.792 1.00 0.00 C ATOM 148 O CYS A 8 -2.916 -2.776 -4.862 1.00 0.00 O ATOM 149 CB CYS A 8 -3.505 -4.130 -2.376 1.00 0.00 C ATOM 150 SG CYS A 8 -1.814 -4.537 -1.869 1.00 0.00 S ATOM 0 H CYS A 8 -5.729 -3.265 -2.943 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.480 -2.079 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.194 -4.477 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.740 -4.681 -3.286 1.00 0.00 H new ATOM 155 N GLY A 9 -2.133 -1.118 -3.571 1.00 0.00 N ATOM 156 CA GLY A 9 -1.314 -0.557 -4.627 1.00 0.00 C ATOM 157 C GLY A 9 -0.033 -1.335 -4.848 1.00 0.00 C ATOM 158 O GLY A 9 0.953 -0.789 -5.333 1.00 0.00 O ATOM 0 H GLY A 9 -2.062 -0.637 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.887 -0.537 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.069 0.476 -4.381 1.00 0.00 H new ATOM 162 N ILE A 10 -0.038 -2.611 -4.482 1.00 0.00 N ATOM 163 CA ILE A 10 1.130 -3.456 -4.670 1.00 0.00 C ATOM 164 C ILE A 10 0.773 -4.707 -5.470 1.00 0.00 C ATOM 165 O ILE A 10 1.539 -5.142 -6.326 1.00 0.00 O ATOM 166 CB ILE A 10 1.763 -3.855 -3.320 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.995 -2.602 -2.467 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.069 -4.609 -3.544 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.838 -2.835 -1.239 1.00 0.00 C ATOM 0 H ILE A 10 -0.836 -3.080 -4.055 1.00 0.00 H new ATOM 0 HA ILE A 10 1.863 -2.876 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 10 1.080 -4.518 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.474 -1.841 -3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.029 -2.202 -2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.501 -4.882 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.873 -5.511 -4.123 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.768 -3.973 -4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.953 -1.898 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.352 -3.571 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.820 -3.204 -1.536 1.00 0.00 H new ATOM 181 N CYS A 11 -0.399 -5.278 -5.211 1.00 0.00 N ATOM 182 CA CYS A 11 -0.829 -6.463 -5.951 1.00 0.00 C ATOM 183 C CYS A 11 -2.128 -6.191 -6.697 1.00 0.00 C ATOM 184 O CYS A 11 -2.505 -6.928 -7.608 1.00 0.00 O ATOM 185 CB CYS A 11 -1.000 -7.673 -5.021 1.00 0.00 C ATOM 186 SG CYS A 11 -2.390 -7.553 -3.867 1.00 0.00 S ATOM 0 H CYS A 11 -1.059 -4.948 -4.507 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.049 -6.697 -6.675 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.129 -8.567 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.082 -7.807 -4.449 1.00 0.00 H new ATOM 191 N ARG A 12 -2.801 -5.108 -6.294 1.00 0.00 N ATOM 192 CA ARG A 12 -4.084 -4.704 -6.864 1.00 0.00 C ATOM 193 C ARG A 12 -5.121 -5.815 -6.750 1.00 0.00 C ATOM 194 O ARG A 12 -6.061 -5.890 -7.540 1.00 0.00 O ATOM 195 CB ARG A 12 -3.923 -4.254 -8.322 1.00 0.00 C ATOM 196 CG ARG A 12 -3.256 -2.892 -8.472 1.00 0.00 C ATOM 197 CD ARG A 12 -1.746 -2.954 -8.286 1.00 0.00 C ATOM 198 NE ARG A 12 -1.147 -1.618 -8.293 1.00 0.00 N ATOM 199 CZ ARG A 12 0.152 -1.373 -8.481 1.00 0.00 C ATOM 200 NH1 ARG A 12 1.003 -2.371 -8.688 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 0.598 -0.123 -8.467 1.00 0.00 N ATOM 0 H ARG A 12 -2.466 -4.486 -5.559 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.445 -3.854 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.335 -4.998 -8.860 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.905 -4.222 -8.794 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.480 -2.489 -9.460 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.680 -2.202 -7.742 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.515 -3.452 -7.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.305 -3.555 -9.081 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.764 -0.820 -8.144 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.666 -3.334 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.994 -2.175 -8.831 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.051 0.648 -8.313 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.590 0.066 -8.610 1.00 0.00 H new ATOM 215 N GLY A 13 -4.956 -6.658 -5.736 1.00 0.00 N ATOM 216 CA GLY A 13 -5.850 -7.779 -5.550 1.00 0.00 C ATOM 217 C GLY A 13 -7.111 -7.382 -4.821 1.00 0.00 C ATOM 218 O GLY A 13 -8.194 -7.366 -5.404 1.00 0.00 O ATOM 0 H GLY A 13 -4.215 -6.582 -5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.110 -8.200 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.338 -8.562 -4.990 1.00 0.00 H new ATOM 222 N VAL A 14 -6.975 -7.052 -3.545 1.00 0.00 N ATOM 223 CA VAL A 14 -8.112 -6.619 -2.748 1.00 0.00 C ATOM 224 C VAL A 14 -7.881 -5.215 -2.206 1.00 0.00 C ATOM 225 O VAL A 14 -6.944 -4.527 -2.625 1.00 0.00 O ATOM 226 CB VAL A 14 -8.401 -7.584 -1.573 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.610 -8.997 -2.077 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.283 -7.551 -0.543 1.00 0.00 C ATOM 0 H VAL A 14 -6.089 -7.076 -3.040 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.980 -6.620 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.318 -7.248 -1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.812 -9.658 -1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.456 -9.017 -2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.713 -9.335 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.516 -8.239 0.269 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.346 -7.849 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.184 -6.541 -0.145 1.00 0.00 H new ATOM 238 N ASP A 15 -8.737 -4.802 -1.285 1.00 0.00 N ATOM 239 CA ASP A 15 -8.636 -3.495 -0.654 1.00 0.00 C ATOM 240 C ASP A 15 -7.321 -3.337 0.106 1.00 0.00 C ATOM 241 O ASP A 15 -6.774 -4.299 0.652 1.00 0.00 O ATOM 242 CB ASP A 15 -9.819 -3.265 0.294 1.00 0.00 C ATOM 243 CG ASP A 15 -9.899 -4.291 1.410 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.461 -5.385 1.181 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.435 -4.001 2.533 1.00 0.00 O ATOM 0 H ASP A 15 -9.522 -5.363 -0.954 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.659 -2.746 -1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.739 -2.269 0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.746 -3.288 -0.279 1.00 0.00 H new ATOM 250 N GLY A 16 -6.812 -2.116 0.114 1.00 0.00 N ATOM 251 CA GLY A 16 -5.615 -1.804 0.862 1.00 0.00 C ATOM 252 C GLY A 16 -5.943 -1.364 2.271 1.00 0.00 C ATOM 253 O GLY A 16 -5.809 -0.188 2.617 1.00 0.00 O ATOM 0 H GLY A 16 -7.213 -1.326 -0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.966 -2.679 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.061 -1.015 0.353 1.00 0.00 H new ATOM 257 N LYS A 17 -6.398 -2.314 3.073 1.00 0.00 N ATOM 258 CA LYS A 17 -6.800 -2.049 4.451 1.00 0.00 C ATOM 259 C LYS A 17 -5.612 -1.640 5.320 1.00 0.00 C ATOM 260 O LYS A 17 -5.774 -0.954 6.330 1.00 0.00 O ATOM 261 CB LYS A 17 -7.467 -3.290 5.040 1.00 0.00 C ATOM 262 CG LYS A 17 -6.659 -4.560 4.837 1.00 0.00 C ATOM 263 CD LYS A 17 -7.182 -5.705 5.688 1.00 0.00 C ATOM 264 CE LYS A 17 -8.280 -6.498 4.989 1.00 0.00 C ATOM 265 NZ LYS A 17 -9.475 -5.672 4.662 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.500 -3.289 2.791 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.505 -1.218 4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.627 -3.136 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.450 -3.416 4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.689 -4.846 3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.615 -4.370 5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.358 -6.374 5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.567 -5.309 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.881 -6.929 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.583 -7.329 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.309 -6.287 4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.633 -4.976 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.318 -5.175 3.762 1.00 0.00 H new ATOM 279 N TYR A 18 -4.424 -2.062 4.922 1.00 0.00 N ATOM 280 CA TYR A 18 -3.207 -1.756 5.660 1.00 0.00 C ATOM 281 C TYR A 18 -2.493 -0.569 5.009 1.00 0.00 C ATOM 282 O TYR A 18 -2.578 -0.377 3.795 1.00 0.00 O ATOM 283 CB TYR A 18 -2.292 -2.986 5.689 1.00 0.00 C ATOM 284 CG TYR A 18 -2.680 -4.059 6.680 1.00 0.00 C ATOM 285 CD1 TYR A 18 -4.004 -4.284 7.018 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.710 -4.870 7.258 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.355 -5.281 7.903 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.052 -5.868 8.148 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.377 -6.070 8.467 1.00 0.00 C ATOM 290 OH TYR A 18 -3.725 -7.067 9.352 1.00 0.00 O ATOM 0 H TYR A 18 -4.274 -2.623 4.084 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.462 -1.490 6.686 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.272 -3.426 4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.277 -2.658 5.913 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.775 -3.667 6.580 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.671 -4.716 7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.393 -5.443 8.153 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.286 -6.487 8.592 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.917 -7.531 9.657 1.00 0.00 H new ATOM 300 N LYS A 19 -1.786 0.220 5.805 1.00 0.00 N ATOM 301 CA LYS A 19 -1.171 1.444 5.299 1.00 0.00 C ATOM 302 C LYS A 19 0.292 1.541 5.728 1.00 0.00 C ATOM 303 O LYS A 19 0.660 1.101 6.815 1.00 0.00 O ATOM 304 CB LYS A 19 -1.975 2.653 5.805 1.00 0.00 C ATOM 305 CG LYS A 19 -1.726 3.963 5.075 1.00 0.00 C ATOM 306 CD LYS A 19 -0.439 4.635 5.500 1.00 0.00 C ATOM 307 CE LYS A 19 -0.461 6.113 5.167 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.424 6.861 6.019 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.623 0.039 6.796 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.187 1.431 4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.036 2.415 5.735 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.750 2.799 6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.695 3.776 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.561 4.639 5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.292 4.502 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.405 4.159 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.538 6.529 5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.727 6.245 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.171 7.870 6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.385 6.748 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.391 6.489 6.990 1.00 0.00 H new ATOM 322 N CYS A 20 1.118 2.116 4.856 1.00 0.00 N ATOM 323 CA CYS A 20 2.541 2.295 5.131 1.00 0.00 C ATOM 324 C CYS A 20 2.821 3.740 5.522 1.00 0.00 C ATOM 325 O CYS A 20 2.797 4.629 4.674 1.00 0.00 O ATOM 326 CB CYS A 20 3.370 1.922 3.896 1.00 0.00 C ATOM 327 SG CYS A 20 5.152 1.903 4.154 1.00 0.00 S ATOM 0 H CYS A 20 0.822 2.468 3.946 1.00 0.00 H new ATOM 0 HA CYS A 20 2.821 1.641 5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.057 0.936 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.141 2.627 3.097 1.00 0.00 H new ATOM 332 N PRO A 21 3.100 3.994 6.809 1.00 0.00 N ATOM 333 CA PRO A 21 3.328 5.354 7.324 1.00 0.00 C ATOM 334 C PRO A 21 4.621 5.980 6.803 1.00 0.00 C ATOM 335 O PRO A 21 4.861 7.173 6.983 1.00 0.00 O ATOM 336 CB PRO A 21 3.413 5.147 8.838 1.00 0.00 C ATOM 337 CG PRO A 21 3.841 3.730 9.004 1.00 0.00 C ATOM 338 CD PRO A 21 3.208 2.977 7.869 1.00 0.00 C ATOM 0 HA PRO A 21 2.541 6.039 7.009 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.129 5.832 9.292 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.451 5.328 9.317 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.927 3.643 8.974 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.516 3.333 9.966 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.821 2.132 7.555 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.232 2.578 8.145 1.00 0.00 H new ATOM 346 N LYS A 22 5.442 5.175 6.150 1.00 0.00 N ATOM 347 CA LYS A 22 6.738 5.637 5.674 1.00 0.00 C ATOM 348 C LYS A 22 6.603 6.365 4.343 1.00 0.00 C ATOM 349 O LYS A 22 7.117 7.471 4.176 1.00 0.00 O ATOM 350 CB LYS A 22 7.700 4.461 5.521 1.00 0.00 C ATOM 351 CG LYS A 22 7.797 3.577 6.755 1.00 0.00 C ATOM 352 CD LYS A 22 8.317 4.335 7.967 1.00 0.00 C ATOM 353 CE LYS A 22 9.738 4.836 7.758 1.00 0.00 C ATOM 354 NZ LYS A 22 10.257 5.537 8.961 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.236 4.199 5.937 1.00 0.00 H new ATOM 0 HA LYS A 22 7.136 6.333 6.413 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.382 3.852 4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.692 4.845 5.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.814 3.164 6.982 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.456 2.735 6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.661 5.180 8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.286 3.685 8.842 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.389 3.995 7.518 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.763 5.512 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.228 5.864 8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.651 6.354 9.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.257 4.884 9.770 1.00 0.00 H new ATOM 368 N CYS A 23 5.900 5.748 3.403 1.00 0.00 N ATOM 369 CA CYS A 23 5.763 6.312 2.066 1.00 0.00 C ATOM 370 C CYS A 23 4.330 6.775 1.816 1.00 0.00 C ATOM 371 O CYS A 23 4.097 7.751 1.101 1.00 0.00 O ATOM 372 CB CYS A 23 6.162 5.268 1.026 1.00 0.00 C ATOM 373 SG CYS A 23 5.086 3.822 1.028 1.00 0.00 S ATOM 0 H CYS A 23 5.417 4.860 3.540 1.00 0.00 H new ATOM 0 HA CYS A 23 6.421 7.177 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.145 5.725 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.188 4.951 1.213 1.00 0.00 H new ATOM 378 N GLY A 24 3.375 6.061 2.406 1.00 0.00 N ATOM 379 CA GLY A 24 1.978 6.411 2.257 1.00 0.00 C ATOM 380 C GLY A 24 1.238 5.439 1.361 1.00 0.00 C ATOM 381 O GLY A 24 0.136 5.725 0.902 1.00 0.00 O ATOM 0 H GLY A 24 3.548 5.241 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.504 6.432 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.899 7.416 1.843 1.00 0.00 H new ATOM 385 N VAL A 25 1.837 4.278 1.128 1.00 0.00 N ATOM 386 CA VAL A 25 1.259 3.295 0.225 1.00 0.00 C ATOM 387 C VAL A 25 0.177 2.488 0.930 1.00 0.00 C ATOM 388 O VAL A 25 0.131 2.427 2.163 1.00 0.00 O ATOM 389 CB VAL A 25 2.335 2.338 -0.341 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.733 1.285 0.680 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.874 1.687 -1.635 1.00 0.00 C ATOM 0 H VAL A 25 2.721 3.996 1.552 1.00 0.00 H new ATOM 0 HA VAL A 25 0.816 3.843 -0.607 1.00 0.00 H new ATOM 0 HB VAL A 25 3.216 2.939 -0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.490 0.629 0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.137 1.773 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.858 0.697 0.956 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.654 1.021 -2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.965 1.114 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.672 2.458 -2.378 1.00 0.00 H new ATOM 401 N ARG A 26 -0.696 1.892 0.141 1.00 0.00 N ATOM 402 CA ARG A 26 -1.770 1.068 0.658 1.00 0.00 C ATOM 403 C ARG A 26 -1.578 -0.382 0.228 1.00 0.00 C ATOM 404 O ARG A 26 -1.523 -0.675 -0.965 1.00 0.00 O ATOM 405 CB ARG A 26 -3.111 1.574 0.132 1.00 0.00 C ATOM 406 CG ARG A 26 -3.461 2.984 0.573 1.00 0.00 C ATOM 407 CD ARG A 26 -3.485 3.100 2.086 1.00 0.00 C ATOM 408 NE ARG A 26 -4.179 4.303 2.540 1.00 0.00 N ATOM 409 CZ ARG A 26 -3.684 5.539 2.476 1.00 0.00 C ATOM 410 NH1 ARG A 26 -2.481 5.762 1.955 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -4.398 6.555 2.935 1.00 0.00 N ATOM 0 H ARG A 26 -0.680 1.966 -0.876 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.758 1.124 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.098 1.539 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.898 0.896 0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.734 3.686 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.435 3.262 0.170 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.973 2.221 2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.463 3.109 2.464 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.112 4.188 2.936 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.927 4.983 1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.112 6.712 1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.322 6.390 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.024 7.503 2.889 1.00 0.00 H new ATOM 425 N TYR A 27 -1.479 -1.287 1.188 1.00 0.00 N ATOM 426 CA TYR A 27 -1.376 -2.706 0.878 1.00 0.00 C ATOM 427 C TYR A 27 -2.496 -3.485 1.534 1.00 0.00 C ATOM 428 O TYR A 27 -3.076 -3.061 2.530 1.00 0.00 O ATOM 429 CB TYR A 27 -0.022 -3.308 1.277 1.00 0.00 C ATOM 430 CG TYR A 27 0.711 -2.571 2.367 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.108 -2.327 3.584 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.012 -2.130 2.179 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.774 -1.665 4.589 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.687 -1.465 3.181 1.00 0.00 C ATOM 435 CZ TYR A 27 2.059 -1.238 4.385 1.00 0.00 C ATOM 436 OH TYR A 27 2.722 -0.592 5.396 1.00 0.00 O ATOM 0 H TYR A 27 -1.468 -1.067 2.184 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.462 -2.787 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.181 -4.337 1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.615 -3.346 0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.905 -2.662 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.504 -2.310 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.286 -1.483 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.700 -1.125 3.023 1.00 0.00 H new ATOM 0 HH TYR A 27 3.299 -1.228 5.867 1.00 0.00 H new ATOM 446 N CYS A 28 -2.792 -4.628 0.947 1.00 0.00 N ATOM 447 CA CYS A 28 -3.865 -5.478 1.415 1.00 0.00 C ATOM 448 C CYS A 28 -3.495 -6.138 2.740 1.00 0.00 C ATOM 449 O CYS A 28 -4.351 -6.326 3.602 1.00 0.00 O ATOM 450 CB CYS A 28 -4.193 -6.535 0.354 1.00 0.00 C ATOM 451 SG CYS A 28 -2.822 -7.646 -0.061 1.00 0.00 S ATOM 0 H CYS A 28 -2.295 -4.992 0.134 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.750 -4.864 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.034 -7.133 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.520 -6.029 -0.554 1.00 0.00 H new ATOM 456 N SER A 29 -2.211 -6.454 2.911 1.00 0.00 N ATOM 457 CA SER A 29 -1.753 -7.192 4.087 1.00 0.00 C ATOM 458 C SER A 29 -0.227 -7.163 4.203 1.00 0.00 C ATOM 459 O SER A 29 0.445 -6.477 3.424 1.00 0.00 O ATOM 460 CB SER A 29 -2.238 -8.651 4.043 1.00 0.00 C ATOM 461 OG SER A 29 -3.654 -8.739 4.115 1.00 0.00 O ATOM 0 H SER A 29 -1.472 -6.211 2.252 1.00 0.00 H new ATOM 0 HA SER A 29 -2.179 -6.701 4.962 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.891 -9.122 3.123 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.797 -9.206 4.871 1.00 0.00 H new ATOM 0 HG SER A 29 -4.027 -7.856 4.318 1.00 0.00 H new ATOM 467 N LEU A 30 0.310 -7.924 5.154 1.00 0.00 N ATOM 468 CA LEU A 30 1.748 -7.965 5.413 1.00 0.00 C ATOM 469 C LEU A 30 2.520 -8.499 4.206 1.00 0.00 C ATOM 470 O LEU A 30 3.663 -8.105 3.967 1.00 0.00 O ATOM 471 CB LEU A 30 2.038 -8.843 6.634 1.00 0.00 C ATOM 472 CG LEU A 30 3.498 -8.873 7.097 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.927 -7.511 7.619 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.693 -9.941 8.163 1.00 0.00 C ATOM 0 H LEU A 30 -0.238 -8.529 5.766 1.00 0.00 H new ATOM 0 HA LEU A 30 2.078 -6.944 5.606 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.420 -8.497 7.463 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.726 -9.863 6.408 1.00 0.00 H new ATOM 0 HG LEU A 30 4.125 -9.120 6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.967 -7.556 7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.825 -6.769 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.297 -7.230 8.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.735 -9.950 8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.054 -9.722 9.018 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.430 -10.916 7.753 1.00 0.00 H new ATOM 486 N LYS A 31 1.889 -9.396 3.452 1.00 0.00 N ATOM 487 CA LYS A 31 2.519 -9.998 2.277 1.00 0.00 C ATOM 488 C LYS A 31 3.042 -8.934 1.314 1.00 0.00 C ATOM 489 O LYS A 31 4.150 -9.048 0.790 1.00 0.00 O ATOM 490 CB LYS A 31 1.531 -10.910 1.551 1.00 0.00 C ATOM 491 CG LYS A 31 1.070 -12.093 2.387 1.00 0.00 C ATOM 492 CD LYS A 31 2.234 -12.964 2.838 1.00 0.00 C ATOM 493 CE LYS A 31 3.018 -13.522 1.659 1.00 0.00 C ATOM 494 NZ LYS A 31 4.153 -14.374 2.100 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.940 -9.723 3.633 1.00 0.00 H new ATOM 0 HA LYS A 31 3.367 -10.588 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.661 -10.325 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.995 -11.280 0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.530 -11.730 3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.370 -12.695 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.900 -12.379 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.857 -13.787 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.352 -14.106 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.396 -12.699 1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.661 -14.734 1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.803 -13.811 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.791 -15.174 2.657 1.00 0.00 H new ATOM 508 N CYS A 32 2.245 -7.904 1.088 1.00 0.00 N ATOM 509 CA CYS A 32 2.653 -6.816 0.216 1.00 0.00 C ATOM 510 C CYS A 32 3.413 -5.754 1.001 1.00 0.00 C ATOM 511 O CYS A 32 4.192 -4.993 0.435 1.00 0.00 O ATOM 512 CB CYS A 32 1.435 -6.213 -0.479 1.00 0.00 C ATOM 513 SG CYS A 32 0.623 -7.359 -1.615 1.00 0.00 S ATOM 0 H CYS A 32 1.315 -7.798 1.494 1.00 0.00 H new ATOM 0 HA CYS A 32 3.323 -7.212 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.717 -5.890 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.742 -5.323 -1.029 1.00 0.00 H new ATOM 518 N TYR A 33 3.179 -5.715 2.307 1.00 0.00 N ATOM 519 CA TYR A 33 3.882 -4.792 3.192 1.00 0.00 C ATOM 520 C TYR A 33 5.392 -4.996 3.073 1.00 0.00 C ATOM 521 O TYR A 33 6.126 -4.082 2.711 1.00 0.00 O ATOM 522 CB TYR A 33 3.432 -5.012 4.648 1.00 0.00 C ATOM 523 CG TYR A 33 3.898 -3.961 5.644 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.836 -2.996 5.301 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.378 -3.932 6.932 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.244 -2.034 6.208 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.782 -2.977 7.848 1.00 0.00 C ATOM 528 CZ TYR A 33 4.713 -2.031 7.483 1.00 0.00 C ATOM 529 OH TYR A 33 5.114 -1.077 8.395 1.00 0.00 O ATOM 0 H TYR A 33 2.504 -6.316 2.780 1.00 0.00 H new ATOM 0 HA TYR A 33 3.641 -3.770 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.343 -5.052 4.671 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.793 -5.986 4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.256 -2.996 4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.644 -4.669 7.224 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.973 -1.290 5.921 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.368 -2.974 8.846 1.00 0.00 H new ATOM 0 HH TYR A 33 4.643 -1.217 9.243 1.00 0.00 H new ATOM 539 N LYS A 34 5.846 -6.206 3.356 1.00 0.00 N ATOM 540 CA LYS A 34 7.274 -6.496 3.349 1.00 0.00 C ATOM 541 C LYS A 34 7.759 -6.888 1.956 1.00 0.00 C ATOM 542 O LYS A 34 8.417 -7.913 1.770 1.00 0.00 O ATOM 543 CB LYS A 34 7.604 -7.593 4.360 1.00 0.00 C ATOM 544 CG LYS A 34 7.287 -7.203 5.795 1.00 0.00 C ATOM 545 CD LYS A 34 7.847 -8.212 6.787 1.00 0.00 C ATOM 546 CE LYS A 34 7.305 -9.612 6.549 1.00 0.00 C ATOM 547 NZ LYS A 34 7.942 -10.609 7.448 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.252 -7.001 3.592 1.00 0.00 H new ATOM 0 HA LYS A 34 7.798 -5.585 3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.046 -8.494 4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.663 -7.841 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.702 -6.217 6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.207 -7.128 5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.934 -8.228 6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.602 -7.897 7.801 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.227 -9.616 6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.476 -9.897 5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.547 -11.552 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.968 -10.623 7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.757 -10.351 8.438 1.00 0.00 H new ATOM 561 N ASP A 35 7.422 -6.066 0.981 1.00 0.00 N ATOM 562 CA ASP A 35 7.912 -6.225 -0.372 1.00 0.00 C ATOM 563 C ASP A 35 8.888 -5.094 -0.664 1.00 0.00 C ATOM 564 O ASP A 35 8.784 -4.021 -0.071 1.00 0.00 O ATOM 565 CB ASP A 35 6.736 -6.210 -1.359 1.00 0.00 C ATOM 566 CG ASP A 35 7.168 -6.299 -2.804 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.511 -5.257 -3.382 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.154 -7.414 -3.369 1.00 0.00 O ATOM 0 H ASP A 35 6.799 -5.268 1.106 1.00 0.00 H new ATOM 0 HA ASP A 35 8.425 -7.180 -0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.071 -7.044 -1.134 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.161 -5.295 -1.215 1.00 0.00 H new ATOM 573 N ALA A 36 9.855 -5.337 -1.528 1.00 0.00 N ATOM 574 CA ALA A 36 10.827 -4.311 -1.881 1.00 0.00 C ATOM 575 C ALA A 36 10.945 -4.168 -3.392 1.00 0.00 C ATOM 576 O ALA A 36 11.699 -3.336 -3.898 1.00 0.00 O ATOM 577 CB ALA A 36 12.179 -4.629 -1.263 1.00 0.00 C ATOM 0 H ALA A 36 9.991 -6.231 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 36 10.479 -3.358 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.895 -3.854 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.083 -4.669 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.530 -5.593 -1.632 1.00 0.00 H new ATOM 583 N ALA A 37 10.184 -4.977 -4.103 1.00 0.00 N ATOM 584 CA ALA A 37 10.190 -4.959 -5.553 1.00 0.00 C ATOM 585 C ALA A 37 9.222 -3.906 -6.065 1.00 0.00 C ATOM 586 O ALA A 37 9.560 -3.088 -6.919 1.00 0.00 O ATOM 587 CB ALA A 37 9.806 -6.326 -6.086 1.00 0.00 C ATOM 0 H ALA A 37 9.548 -5.662 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 37 11.193 -4.712 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.812 -6.306 -7.176 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.521 -7.069 -5.732 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.808 -6.587 -5.733 1.00 0.00 H new ATOM 593 N LYS A 38 8.024 -3.933 -5.510 1.00 0.00 N ATOM 594 CA LYS A 38 6.964 -3.014 -5.882 1.00 0.00 C ATOM 595 C LYS A 38 6.746 -2.009 -4.761 1.00 0.00 C ATOM 596 O LYS A 38 6.427 -0.845 -5.005 1.00 0.00 O ATOM 597 CB LYS A 38 5.678 -3.788 -6.163 1.00 0.00 C ATOM 598 CG LYS A 38 5.842 -4.861 -7.225 1.00 0.00 C ATOM 599 CD LYS A 38 4.562 -5.647 -7.408 1.00 0.00 C ATOM 600 CE LYS A 38 4.756 -6.835 -8.337 1.00 0.00 C ATOM 601 NZ LYS A 38 5.754 -7.804 -7.809 1.00 0.00 N1+ ATOM 0 H LYS A 38 7.758 -4.598 -4.784 1.00 0.00 H new ATOM 0 HA LYS A 38 7.249 -2.478 -6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.332 -4.251 -5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.903 -3.089 -6.479 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.128 -4.400 -8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.650 -5.536 -6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.209 -5.998 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.789 -4.993 -7.811 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.801 -7.341 -8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.079 -6.480 -9.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.639 -8.718 -8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.714 -7.441 -7.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.607 -7.931 -6.787 1.00 0.00 H new ATOM 615 N HIS A 39 6.931 -2.465 -3.527 1.00 0.00 N ATOM 616 CA HIS A 39 6.870 -1.585 -2.373 1.00 0.00 C ATOM 617 C HIS A 39 8.208 -0.870 -2.236 1.00 0.00 C ATOM 618 O HIS A 39 9.133 -1.367 -1.594 1.00 0.00 O ATOM 619 CB HIS A 39 6.540 -2.380 -1.106 1.00 0.00 C ATOM 620 CG HIS A 39 6.282 -1.522 0.096 1.00 0.00 C ATOM 621 ND1 HIS A 39 6.780 -1.773 1.356 1.00 0.00 N ATOM 622 CD2 HIS A 39 5.555 -0.389 0.204 1.00 0.00 C ATOM 623 CE1 HIS A 39 6.348 -0.807 2.173 1.00 0.00 C ATOM 624 NE2 HIS A 39 5.600 0.064 1.524 1.00 0.00 N ATOM 0 H HIS A 39 7.125 -3.441 -3.303 1.00 0.00 H new ATOM 0 HA HIS A 39 6.078 -0.849 -2.511 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.663 -2.999 -1.295 1.00 0.00 H new ATOM 0 HB3 HIS A 39 7.366 -3.057 -0.887 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.375 -2.559 1.619 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.023 0.091 -0.604 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.581 -0.748 3.226 1.00 0.00 H new ATOM 0 HE2 HIS A 39 5.149 0.895 1.906 1.00 0.00 H new ATOM 632 N VAL A 40 8.308 0.292 -2.858 1.00 0.00 N ATOM 633 CA VAL A 40 9.584 0.971 -2.996 1.00 0.00 C ATOM 634 C VAL A 40 9.905 1.835 -1.790 1.00 0.00 C ATOM 635 O VAL A 40 9.161 2.756 -1.445 1.00 0.00 O ATOM 636 CB VAL A 40 9.625 1.818 -4.284 1.00 0.00 C ATOM 637 CG1 VAL A 40 10.968 2.513 -4.433 1.00 0.00 C ATOM 638 CG2 VAL A 40 9.338 0.943 -5.495 1.00 0.00 C ATOM 0 H VAL A 40 7.519 0.785 -3.276 1.00 0.00 H new ATOM 0 HA VAL A 40 10.347 0.196 -3.061 1.00 0.00 H new ATOM 0 HB VAL A 40 8.855 2.586 -4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.972 3.104 -5.349 1.00 0.00 H new ATOM 0 HG12 VAL A 40 11.136 3.168 -3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.761 1.766 -4.479 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.369 1.551 -6.399 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.089 0.156 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.350 0.494 -5.394 1.00 0.00 H new ATOM 648 N HIS A 41 11.023 1.515 -1.154 1.00 0.00 N ATOM 649 CA HIS A 41 11.499 2.237 0.013 1.00 0.00 C ATOM 650 C HIS A 41 13.002 2.446 -0.045 1.00 0.00 C ATOM 651 O HIS A 41 13.689 1.909 -0.917 1.00 0.00 O ATOM 652 CB HIS A 41 11.171 1.480 1.300 1.00 0.00 C ATOM 653 CG HIS A 41 9.883 1.873 1.938 1.00 0.00 C ATOM 654 ND1 HIS A 41 9.390 1.277 3.073 1.00 0.00 N ATOM 655 CD2 HIS A 41 9.015 2.867 1.626 1.00 0.00 C ATOM 656 CE1 HIS A 41 8.270 1.917 3.415 1.00 0.00 C ATOM 657 NE2 HIS A 41 8.004 2.893 2.570 1.00 0.00 N ATOM 0 H HIS A 41 11.627 0.743 -1.436 1.00 0.00 H new ATOM 0 HA HIS A 41 10.993 3.203 0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.142 0.413 1.081 1.00 0.00 H new ATOM 0 HB3 HIS A 41 11.979 1.637 2.015 1.00 0.00 H new ATOM 0 HD1 HIS A 41 9.806 0.487 3.566 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.099 3.531 0.778 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.661 1.668 4.272 1.00 0.00 H new ATOM 665 N LYS A 42 13.492 3.229 0.899 1.00 0.00 N ATOM 666 CA LYS A 42 14.915 3.410 1.113 1.00 0.00 C ATOM 667 C LYS A 42 15.158 3.544 2.611 1.00 0.00 C ATOM 668 O LYS A 42 14.202 3.465 3.389 1.00 0.00 O ATOM 669 CB LYS A 42 15.431 4.639 0.358 1.00 0.00 C ATOM 670 CG LYS A 42 14.773 5.945 0.776 1.00 0.00 C ATOM 671 CD LYS A 42 15.217 7.093 -0.116 1.00 0.00 C ATOM 672 CE LYS A 42 14.587 8.410 0.304 1.00 0.00 C ATOM 673 NZ LYS A 42 15.078 8.872 1.630 1.00 0.00 N1+ ATOM 0 H LYS A 42 12.908 3.761 1.544 1.00 0.00 H new ATOM 0 HA LYS A 42 15.460 2.549 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 42 16.507 4.721 0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 42 15.272 4.490 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.689 5.841 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 42 15.026 6.167 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 42 16.303 7.182 -0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 42 14.949 6.875 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 42 14.804 9.170 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 42 13.503 8.297 0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 14.728 9.834 1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 14.732 8.230 2.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 16.118 8.876 1.633 1.00 0.00 H new ATOM 687 N GLU A 43 16.417 3.738 3.009 1.00 0.00 N ATOM 688 CA GLU A 43 16.793 3.870 4.423 1.00 0.00 C ATOM 689 C GLU A 43 16.708 2.525 5.140 1.00 0.00 C ATOM 690 O GLU A 43 17.724 1.975 5.559 1.00 0.00 O ATOM 691 CB GLU A 43 15.923 4.911 5.139 1.00 0.00 C ATOM 692 CG GLU A 43 16.132 6.331 4.641 1.00 0.00 C ATOM 693 CD GLU A 43 17.499 6.872 4.997 1.00 0.00 C ATOM 694 OE1 GLU A 43 17.647 7.429 6.104 1.00 0.00 O1- ATOM 695 OE2 GLU A 43 18.427 6.749 4.171 1.00 0.00 O ATOM 0 H GLU A 43 17.204 3.808 2.364 1.00 0.00 H new ATOM 0 HA GLU A 43 17.827 4.214 4.454 1.00 0.00 H new ATOM 0 HB2 GLU A 43 14.874 4.643 5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 43 16.135 4.876 6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 43 16.005 6.356 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 43 15.366 6.979 5.067 1.00 0.00 H new ATOM 702 N SER A 44 15.501 1.987 5.259 1.00 0.00 N ATOM 703 CA SER A 44 15.290 0.698 5.907 1.00 0.00 C ATOM 704 C SER A 44 15.607 -0.442 4.940 1.00 0.00 C ATOM 705 O SER A 44 14.782 -1.325 4.701 1.00 0.00 O ATOM 706 CB SER A 44 13.846 0.594 6.395 1.00 0.00 C ATOM 707 OG SER A 44 13.493 1.723 7.176 1.00 0.00 O ATOM 0 H SER A 44 14.648 2.426 4.913 1.00 0.00 H new ATOM 0 HA SER A 44 15.960 0.619 6.763 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.174 0.514 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.722 -0.314 6.985 1.00 0.00 H new ATOM 0 HG SER A 44 12.564 1.636 7.476 1.00 0.00 H new ATOM 713 N GLU A 45 16.812 -0.405 4.391 1.00 0.00 N ATOM 714 CA GLU A 45 17.249 -1.378 3.403 1.00 0.00 C ATOM 715 C GLU A 45 17.779 -2.633 4.092 1.00 0.00 C ATOM 716 O GLU A 45 17.643 -3.747 3.581 1.00 0.00 O ATOM 717 CB GLU A 45 18.327 -0.742 2.524 1.00 0.00 C ATOM 718 CG GLU A 45 18.764 -1.588 1.340 1.00 0.00 C ATOM 719 CD GLU A 45 19.781 -0.870 0.477 1.00 0.00 C ATOM 720 OE1 GLU A 45 20.977 -0.876 0.832 1.00 0.00 O ATOM 721 OE2 GLU A 45 19.391 -0.283 -0.554 1.00 0.00 O1- ATOM 0 H GLU A 45 17.513 0.300 4.618 1.00 0.00 H new ATOM 0 HA GLU A 45 16.406 -1.673 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 45 17.956 0.214 2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 45 19.199 -0.527 3.141 1.00 0.00 H new ATOM 0 HG2 GLU A 45 19.190 -2.524 1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.893 -1.846 0.737 1.00 0.00 H new ATOM 728 N GLN A 46 18.374 -2.444 5.260 1.00 0.00 N ATOM 729 CA GLN A 46 18.911 -3.548 6.041 1.00 0.00 C ATOM 730 C GLN A 46 18.017 -3.819 7.245 1.00 0.00 C ATOM 731 O GLN A 46 17.244 -4.799 7.207 1.00 0.00 O ATOM 732 CB GLN A 46 20.342 -3.225 6.488 1.00 0.00 C ATOM 733 CG GLN A 46 20.966 -4.262 7.414 1.00 0.00 C ATOM 734 CD GLN A 46 21.077 -5.640 6.791 1.00 0.00 C ATOM 735 OE1 GLN A 46 21.246 -5.696 5.482 1.00 0.00 O flip ATOM 736 NE2 GLN A 46 21.024 -6.653 7.489 1.00 0.00 N flip ATOM 737 OXT GLN A 46 18.068 -3.031 8.212 1.00 0.00 O ATOM 0 H GLN A 46 18.498 -1.528 5.691 1.00 0.00 H new ATOM 0 HA GLN A 46 18.937 -4.446 5.423 1.00 0.00 H new ATOM 0 HB2 GLN A 46 20.970 -3.122 5.603 1.00 0.00 H new ATOM 0 HB3 GLN A 46 20.342 -2.259 6.993 1.00 0.00 H new ATOM 0 HG2 GLN A 46 21.960 -3.924 7.708 1.00 0.00 H new ATOM 0 HG3 GLN A 46 20.370 -4.330 8.324 1.00 0.00 H new ATOM 0 HE21 GLN A 46 20.892 -6.571 8.497 1.00 0.00 H new ATOM 0 HE22 GLN A 46 21.112 -7.574 7.059 1.00 0.00 H new TER 746 GLN A 46 HETATM 747 ZN ZN A 101 -1.602 -6.819 -1.838 1.00 0.00 ZN HETATM 748 ZN ZN A 102 6.209 2.146 2.121 1.00 0.00 ZN