USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Set 1.1: A 1 ARG N :NH3+ 155:sc= 0.0903 (180deg=0) USER MOD Set 1.2: A 16 GLN : amide:sc= -4.24! C(o=-4.1!,f=-13!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.187! USER MOD Single : A 9 LYS NZ :NH3+ -151:sc= -0.0733 (180deg=-0.69) USER MOD Single : A 10 SER OG : rot 70:sc= 0.972 USER MOD Single : A 13 THR OG1 : rot 129:sc= -2.92! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.02! C(o=-5.3!,f=-4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.177 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 116:sc= 0.875 USER MOD Single : A 26 SER OG : rot 66:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 149:sc= -0.145 (180deg=-0.761) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.698 USER MOD Single : A 34 THR OG1 : rot 158:sc= -0.872! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.705 10.677 5.874 1.00 1.00 N ATOM 2 CA ARG A 1 -3.567 12.054 6.460 1.00 1.00 C ATOM 3 C ARG A 1 -2.209 12.596 6.075 1.00 1.00 C ATOM 4 O ARG A 1 -2.130 13.419 5.185 1.00 1.00 O ATOM 5 CB ARG A 1 -3.687 12.032 8.021 1.00 1.00 C ATOM 6 CG ARG A 1 -5.181 12.149 8.453 1.00 1.00 C ATOM 7 CD ARG A 1 -5.278 12.895 9.810 1.00 1.00 C ATOM 8 NE ARG A 1 -5.317 14.379 9.564 1.00 1.00 N ATOM 9 CZ ARG A 1 -6.312 15.086 10.013 1.00 1.00 C ATOM 10 NH1 ARG A 1 -7.364 15.180 9.260 1.00 1.00 N ATOM 11 NH2 ARG A 1 -6.196 15.647 11.180 1.00 1.00 N ATOM 0 H1 ARG A 1 -4.387 10.128 6.435 1.00 1.00 H new ATOM 0 H2 ARG A 1 -4.042 10.749 4.893 1.00 1.00 H new ATOM 0 H3 ARG A 1 -2.781 10.199 5.888 1.00 1.00 H new ATOM 0 HA ARG A 1 -4.369 12.682 6.073 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -3.260 11.108 8.412 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -3.113 12.854 8.448 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -5.748 12.684 7.692 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -5.623 11.156 8.541 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -6.173 12.581 10.347 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -4.424 12.642 10.438 1.00 1.00 H new ATOM 0 HE ARG A 1 -4.563 14.830 9.045 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -7.387 14.709 8.355 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -8.168 15.724 9.573 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -5.339 15.527 11.720 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -6.962 16.207 11.555 1.00 1.00 H new ATOM 27 N SER A 2 -1.186 12.145 6.737 1.00 1.00 N ATOM 28 CA SER A 2 0.164 12.646 6.385 1.00 1.00 C ATOM 29 C SER A 2 0.797 11.473 5.626 1.00 1.00 C ATOM 30 O SER A 2 0.077 10.670 5.056 1.00 1.00 O ATOM 31 CB SER A 2 0.947 12.980 7.693 1.00 1.00 C ATOM 32 OG SER A 2 0.073 13.815 8.456 1.00 1.00 O ATOM 0 H SER A 2 -1.224 11.463 7.494 1.00 1.00 H new ATOM 0 HA SER A 2 0.160 13.558 5.789 1.00 1.00 H new ATOM 0 HB2 SER A 2 1.201 12.073 8.241 1.00 1.00 H new ATOM 0 HB3 SER A 2 1.884 13.491 7.471 1.00 1.00 H new ATOM 0 HG SER A 2 0.509 14.061 9.299 1.00 1.00 H new HETATM 38 N ABA A 3 2.097 11.410 5.640 1.00 1.00 N HETATM 39 CA ABA A 3 2.822 10.313 4.941 1.00 1.00 C HETATM 40 C ABA A 3 2.685 9.039 5.812 1.00 1.00 C HETATM 41 O ABA A 3 2.021 9.087 6.835 1.00 1.00 O HETATM 42 CB ABA A 3 4.279 10.798 4.779 1.00 1.00 C HETATM 43 CG ABA A 3 4.881 11.273 6.126 1.00 1.00 C HETATM 0 HG3 ABA A 3 4.872 10.449 6.839 1.00 1.00 H new HETATM 0 HG2 ABA A 3 4.288 12.099 6.519 1.00 1.00 H new HETATM 0 HG1 ABA A 3 5.907 11.606 5.969 1.00 1.00 H new HETATM 0 HB3 ABA A 3 4.312 11.615 4.058 1.00 1.00 H new HETATM 0 HB2 ABA A 3 4.888 9.990 4.374 1.00 1.00 H new HETATM 0 HA ABA A 3 2.430 10.070 3.954 1.00 1.00 H new ATOM 51 N ILE A 4 3.285 7.942 5.419 1.00 1.00 N ATOM 52 CA ILE A 4 3.184 6.703 6.195 1.00 1.00 C ATOM 53 C ILE A 4 4.572 6.196 6.673 1.00 1.00 C ATOM 54 O ILE A 4 4.971 6.530 7.771 1.00 1.00 O ATOM 55 CB ILE A 4 2.378 5.815 5.196 1.00 1.00 C ATOM 56 CG1 ILE A 4 2.138 4.406 5.709 1.00 1.00 C ATOM 57 CG2 ILE A 4 2.962 5.879 3.721 1.00 1.00 C ATOM 58 CD1 ILE A 4 3.327 3.535 5.405 1.00 1.00 C ATOM 0 H ILE A 4 3.849 7.869 4.572 1.00 1.00 H new ATOM 0 HA ILE A 4 2.683 6.759 7.162 1.00 1.00 H new ATOM 0 HB ILE A 4 1.382 6.252 5.129 1.00 1.00 H new ATOM 0 HG12 ILE A 4 1.959 4.428 6.784 1.00 1.00 H new ATOM 0 HG13 ILE A 4 1.244 3.989 5.245 1.00 1.00 H new ATOM 0 HG21 ILE A 4 2.366 5.244 3.066 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.927 6.907 3.360 1.00 1.00 H new ATOM 0 HG23 ILE A 4 3.995 5.530 3.723 1.00 1.00 H new ATOM 0 HD11 ILE A 4 3.144 2.527 5.777 1.00 1.00 H new ATOM 0 HD12 ILE A 4 3.487 3.501 4.327 1.00 1.00 H new ATOM 0 HD13 ILE A 4 4.212 3.946 5.890 1.00 1.00 H new ATOM 70 N ASP A 5 5.245 5.429 5.848 1.00 1.00 N ATOM 71 CA ASP A 5 6.591 4.846 6.153 1.00 1.00 C ATOM 72 C ASP A 5 7.697 5.321 5.192 1.00 1.00 C ATOM 73 O ASP A 5 8.224 6.397 5.364 1.00 1.00 O ATOM 74 CB ASP A 5 6.439 3.267 6.119 1.00 1.00 C ATOM 75 CG ASP A 5 7.771 2.496 6.106 1.00 1.00 C ATOM 76 OD1 ASP A 5 8.435 2.509 7.123 1.00 1.00 O ATOM 77 OD2 ASP A 5 8.035 1.936 5.051 1.00 1.00 O ATOM 0 H ASP A 5 4.894 5.171 4.926 1.00 1.00 H new ATOM 0 HA ASP A 5 6.911 5.191 7.136 1.00 1.00 H new ATOM 0 HB2 ASP A 5 5.860 2.952 6.987 1.00 1.00 H new ATOM 0 HB3 ASP A 5 5.865 2.989 5.235 1.00 1.00 H new ATOM 82 N THR A 6 7.978 4.495 4.218 1.00 1.00 N ATOM 83 CA THR A 6 9.023 4.718 3.160 1.00 1.00 C ATOM 84 C THR A 6 9.506 6.190 2.971 1.00 1.00 C ATOM 85 O THR A 6 10.307 6.635 3.772 1.00 1.00 O ATOM 86 CB THR A 6 8.401 4.045 1.845 1.00 1.00 C ATOM 87 OG1 THR A 6 8.686 4.838 0.703 1.00 1.00 O ATOM 88 CG2 THR A 6 6.858 4.014 1.833 1.00 1.00 C ATOM 0 H THR A 6 7.488 3.607 4.104 1.00 1.00 H new ATOM 0 HA THR A 6 9.968 4.260 3.451 1.00 1.00 H new ATOM 0 HB THR A 6 8.830 3.043 1.837 1.00 1.00 H new ATOM 0 HG1 THR A 6 8.302 4.415 -0.093 1.00 1.00 H new ATOM 0 HG21 THR A 6 6.511 3.544 0.913 1.00 1.00 H new ATOM 0 HG22 THR A 6 6.499 3.443 2.689 1.00 1.00 H new ATOM 0 HG23 THR A 6 6.473 5.032 1.888 1.00 1.00 H new ATOM 96 N ILE A 7 9.088 6.922 1.966 1.00 1.00 N ATOM 97 CA ILE A 7 9.579 8.338 1.836 1.00 1.00 C ATOM 98 C ILE A 7 8.553 9.352 1.269 1.00 1.00 C ATOM 99 O ILE A 7 8.955 10.352 0.698 1.00 1.00 O ATOM 100 CB ILE A 7 10.897 8.346 0.941 1.00 1.00 C ATOM 101 CG1 ILE A 7 10.966 7.169 -0.072 1.00 1.00 C ATOM 102 CG2 ILE A 7 12.141 8.275 1.859 1.00 1.00 C ATOM 103 CD1 ILE A 7 9.896 7.364 -1.168 1.00 1.00 C ATOM 0 H ILE A 7 8.441 6.612 1.241 1.00 1.00 H new ATOM 0 HA ILE A 7 9.774 8.679 2.853 1.00 1.00 H new ATOM 0 HB ILE A 7 10.873 9.271 0.365 1.00 1.00 H new ATOM 0 HG12 ILE A 7 11.958 7.121 -0.522 1.00 1.00 H new ATOM 0 HG13 ILE A 7 10.804 6.222 0.444 1.00 1.00 H new ATOM 0 HG21 ILE A 7 13.044 8.280 1.249 1.00 1.00 H new ATOM 0 HG22 ILE A 7 12.150 9.136 2.527 1.00 1.00 H new ATOM 0 HG23 ILE A 7 12.107 7.359 2.448 1.00 1.00 H new ATOM 0 HD11 ILE A 7 9.946 6.538 -1.877 1.00 1.00 H new ATOM 0 HD12 ILE A 7 8.907 7.390 -0.710 1.00 1.00 H new ATOM 0 HD13 ILE A 7 10.078 8.303 -1.691 1.00 1.00 H new ATOM 115 N PRO A 8 7.265 9.142 1.409 1.00 1.00 N ATOM 116 CA PRO A 8 6.280 9.959 0.661 1.00 1.00 C ATOM 117 C PRO A 8 6.153 11.344 1.273 1.00 1.00 C ATOM 118 O PRO A 8 5.597 11.521 2.339 1.00 1.00 O ATOM 119 CB PRO A 8 4.955 9.272 0.701 1.00 1.00 C ATOM 120 CG PRO A 8 5.063 8.286 1.886 1.00 1.00 C ATOM 121 CD PRO A 8 6.547 8.156 2.273 1.00 1.00 C ATOM 0 HA PRO A 8 6.618 10.069 -0.369 1.00 1.00 H new ATOM 0 HB2 PRO A 8 4.144 9.984 0.851 1.00 1.00 H new ATOM 0 HB3 PRO A 8 4.752 8.748 -0.233 1.00 1.00 H new ATOM 0 HG2 PRO A 8 4.480 8.646 2.734 1.00 1.00 H new ATOM 0 HG3 PRO A 8 4.656 7.313 1.609 1.00 1.00 H new ATOM 0 HD2 PRO A 8 6.699 8.375 3.330 1.00 1.00 H new ATOM 0 HD3 PRO A 8 6.911 7.143 2.101 1.00 1.00 H new ATOM 129 N LYS A 9 6.652 12.307 0.567 1.00 1.00 N ATOM 130 CA LYS A 9 6.601 13.719 1.049 1.00 1.00 C ATOM 131 C LYS A 9 5.216 14.316 0.734 1.00 1.00 C ATOM 132 O LYS A 9 5.102 15.376 0.142 1.00 1.00 O ATOM 133 CB LYS A 9 7.744 14.499 0.332 1.00 1.00 C ATOM 134 CG LYS A 9 8.162 15.733 1.165 1.00 1.00 C ATOM 135 CD LYS A 9 9.583 16.194 0.717 1.00 1.00 C ATOM 136 CE LYS A 9 9.770 17.718 0.888 1.00 1.00 C ATOM 137 NZ LYS A 9 8.808 18.452 0.007 1.00 1.00 N ATOM 0 H LYS A 9 7.102 12.182 -0.340 1.00 1.00 H new ATOM 0 HA LYS A 9 6.745 13.782 2.128 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.603 13.844 0.185 1.00 1.00 H new ATOM 0 HB3 LYS A 9 7.412 14.816 -0.657 1.00 1.00 H new ATOM 0 HG2 LYS A 9 7.444 16.541 1.027 1.00 1.00 H new ATOM 0 HG3 LYS A 9 8.164 15.487 2.227 1.00 1.00 H new ATOM 0 HD2 LYS A 9 10.337 15.667 1.301 1.00 1.00 H new ATOM 0 HD3 LYS A 9 9.741 15.923 -0.327 1.00 1.00 H new ATOM 0 HE2 LYS A 9 9.609 17.998 1.929 1.00 1.00 H new ATOM 0 HE3 LYS A 9 10.793 17.998 0.637 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 9.216 19.369 -0.264 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 8.622 17.890 -0.848 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 7.917 18.608 0.520 1.00 1.00 H new ATOM 151 N SER A 10 4.197 13.603 1.143 1.00 1.00 N ATOM 152 CA SER A 10 2.802 14.064 0.905 1.00 1.00 C ATOM 153 C SER A 10 1.818 13.448 1.929 1.00 1.00 C ATOM 154 O SER A 10 2.099 13.353 3.108 1.00 1.00 O ATOM 155 CB SER A 10 2.419 13.686 -0.556 1.00 1.00 C ATOM 156 OG SER A 10 1.264 14.489 -0.805 1.00 1.00 O ATOM 0 H SER A 10 4.276 12.714 1.636 1.00 1.00 H new ATOM 0 HA SER A 10 2.739 15.144 1.038 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.225 13.910 -1.255 1.00 1.00 H new ATOM 0 HB3 SER A 10 2.200 12.623 -0.653 1.00 1.00 H new ATOM 0 HG SER A 10 1.528 15.431 -0.867 1.00 1.00 H new ATOM 162 N ARG A 11 0.684 13.052 1.425 1.00 1.00 N ATOM 163 CA ARG A 11 -0.394 12.442 2.229 1.00 1.00 C ATOM 164 C ARG A 11 -0.752 11.090 1.611 1.00 1.00 C ATOM 165 O ARG A 11 -1.911 10.723 1.540 1.00 1.00 O ATOM 166 CB ARG A 11 -1.616 13.395 2.225 1.00 1.00 C ATOM 167 CG ARG A 11 -1.957 13.925 0.798 1.00 1.00 C ATOM 168 CD ARG A 11 -1.785 15.458 0.678 1.00 1.00 C ATOM 169 NE ARG A 11 -0.347 15.806 0.913 1.00 1.00 N ATOM 170 CZ ARG A 11 -0.022 16.779 1.716 1.00 1.00 C ATOM 171 NH1 ARG A 11 -0.256 16.639 2.985 1.00 1.00 N ATOM 172 NH2 ARG A 11 0.519 17.843 1.195 1.00 1.00 N ATOM 0 H ARG A 11 0.457 13.135 0.434 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.077 12.286 3.260 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.482 12.872 2.631 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.416 14.240 2.884 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -1.315 13.432 0.068 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.984 13.658 0.551 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -2.098 15.796 -0.310 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -2.419 15.966 1.404 1.00 1.00 H new ATOM 0 HE ARG A 11 0.385 15.276 0.440 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -0.685 15.782 3.333 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -0.011 17.386 3.634 1.00 1.00 H new ATOM 0 HH21 ARG A 11 0.675 17.895 0.188 1.00 1.00 H new ATOM 0 HH22 ARG A 11 0.786 18.625 1.794 1.00 1.00 H new ATOM 186 N CYS A 12 0.254 10.383 1.182 1.00 1.00 N ATOM 187 CA CYS A 12 0.011 9.057 0.564 1.00 1.00 C ATOM 188 C CYS A 12 0.236 8.087 1.696 1.00 1.00 C ATOM 189 O CYS A 12 1.132 8.262 2.502 1.00 1.00 O ATOM 190 CB CYS A 12 1.020 8.737 -0.543 1.00 1.00 C ATOM 191 SG CYS A 12 2.605 8.058 0.008 1.00 1.00 S ATOM 0 H CYS A 12 1.232 10.668 1.234 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.979 9.014 0.111 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.562 8.027 -1.232 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.213 9.649 -1.107 1.00 1.00 H new ATOM 196 N THR A 13 -0.592 7.099 1.758 1.00 1.00 N ATOM 197 CA THR A 13 -0.457 6.096 2.815 1.00 1.00 C ATOM 198 C THR A 13 -1.004 4.811 2.252 1.00 1.00 C ATOM 199 O THR A 13 -1.780 4.837 1.312 1.00 1.00 O ATOM 200 CB THR A 13 -1.263 6.552 4.051 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.522 5.894 4.024 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.651 8.030 4.038 1.00 1.00 C ATOM 0 H THR A 13 -1.365 6.946 1.110 1.00 1.00 H new ATOM 0 HA THR A 13 0.578 5.961 3.128 1.00 1.00 H new ATOM 0 HB THR A 13 -0.624 6.336 4.907 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.688 5.469 4.892 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.214 8.266 4.941 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.750 8.642 4.001 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.266 8.237 3.162 1.00 1.00 H new ATOM 210 N ALA A 14 -0.620 3.719 2.845 1.00 1.00 N ATOM 211 CA ALA A 14 -1.149 2.441 2.325 1.00 1.00 C ATOM 212 C ALA A 14 -2.611 2.359 2.850 1.00 1.00 C ATOM 213 O ALA A 14 -3.319 1.396 2.628 1.00 1.00 O ATOM 214 CB ALA A 14 -0.292 1.291 2.872 1.00 1.00 C ATOM 0 H ALA A 14 0.016 3.658 3.640 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.125 2.376 1.237 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.673 0.342 2.495 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.741 1.421 2.549 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.334 1.292 3.961 1.00 1.00 H new ATOM 220 N PHE A 15 -3.022 3.387 3.549 1.00 1.00 N ATOM 221 CA PHE A 15 -4.376 3.486 4.110 1.00 1.00 C ATOM 222 C PHE A 15 -5.167 4.317 3.098 1.00 1.00 C ATOM 223 O PHE A 15 -6.306 4.646 3.343 1.00 1.00 O ATOM 224 CB PHE A 15 -4.323 4.195 5.448 1.00 1.00 C ATOM 225 CG PHE A 15 -2.987 3.967 6.162 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.445 2.701 6.243 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.307 5.028 6.718 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.246 2.498 6.870 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.105 4.833 7.346 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.567 3.563 7.427 1.00 1.00 C ATOM 0 H PHE A 15 -2.433 4.194 3.755 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.831 2.509 4.276 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.477 5.264 5.299 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.137 3.840 6.080 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.971 1.864 5.808 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.725 6.022 6.658 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.830 1.503 6.929 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.578 5.671 7.777 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.379 3.404 7.923 1.00 1.00 H new ATOM 240 N GLN A 16 -4.521 4.696 2.021 1.00 1.00 N ATOM 241 CA GLN A 16 -5.198 5.484 0.947 1.00 1.00 C ATOM 242 C GLN A 16 -4.578 5.267 -0.440 1.00 1.00 C ATOM 243 O GLN A 16 -5.247 4.797 -1.335 1.00 1.00 O ATOM 244 CB GLN A 16 -5.158 6.983 1.211 1.00 1.00 C ATOM 245 CG GLN A 16 -4.547 7.292 2.557 1.00 1.00 C ATOM 246 CD GLN A 16 -4.568 8.805 2.776 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.351 9.329 3.856 1.00 1.00 O ATOM 248 NE2 GLN A 16 -4.831 9.549 1.745 1.00 1.00 N ATOM 0 H GLN A 16 -3.539 4.489 1.840 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.224 5.117 0.961 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.583 7.476 0.427 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.169 7.388 1.168 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.104 6.789 3.348 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.524 6.919 2.601 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.014 9.118 0.839 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.855 10.564 1.841 1.00 1.00 H new ATOM 257 N CYS A 17 -3.315 5.613 -0.560 1.00 1.00 N ATOM 258 CA CYS A 17 -2.548 5.480 -1.848 1.00 1.00 C ATOM 259 C CYS A 17 -3.067 4.345 -2.686 1.00 1.00 C ATOM 260 O CYS A 17 -3.431 4.456 -3.841 1.00 1.00 O ATOM 261 CB CYS A 17 -1.005 5.178 -1.628 1.00 1.00 C ATOM 262 SG CYS A 17 0.139 5.681 -2.955 1.00 1.00 S ATOM 0 H CYS A 17 -2.764 5.996 0.209 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.680 6.444 -2.340 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.692 5.671 -0.707 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.890 4.106 -1.471 1.00 1.00 H new ATOM 267 N LYS A 18 -3.074 3.243 -2.003 1.00 1.00 N ATOM 268 CA LYS A 18 -3.532 1.991 -2.646 1.00 1.00 C ATOM 269 C LYS A 18 -3.763 0.894 -1.610 1.00 1.00 C ATOM 270 O LYS A 18 -2.964 -0.017 -1.504 1.00 1.00 O ATOM 271 CB LYS A 18 -2.433 1.626 -3.677 1.00 1.00 C ATOM 272 CG LYS A 18 -2.764 0.333 -4.457 1.00 1.00 C ATOM 273 CD LYS A 18 -4.039 0.548 -5.325 1.00 1.00 C ATOM 274 CE LYS A 18 -5.132 -0.494 -4.940 1.00 1.00 C ATOM 275 NZ LYS A 18 -6.488 0.143 -4.910 1.00 1.00 N ATOM 0 H LYS A 18 -2.783 3.155 -1.029 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.494 2.111 -3.144 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.310 2.450 -4.380 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.481 1.502 -3.161 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.923 0.057 -5.093 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.922 -0.491 -3.761 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.421 1.558 -5.179 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.789 0.451 -6.382 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.127 -1.315 -5.657 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -4.905 -0.922 -3.964 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -7.200 -0.569 -4.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.495 0.911 -4.209 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -6.711 0.530 -5.849 1.00 1.00 H new ATOM 289 N HIS A 19 -4.835 0.991 -0.881 1.00 1.00 N ATOM 290 CA HIS A 19 -5.172 -0.021 0.162 1.00 1.00 C ATOM 291 C HIS A 19 -4.660 -1.470 -0.097 1.00 1.00 C ATOM 292 O HIS A 19 -3.654 -1.904 0.445 1.00 1.00 O ATOM 293 CB HIS A 19 -6.700 0.016 0.294 1.00 1.00 C ATOM 294 CG HIS A 19 -7.146 1.339 0.906 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.427 2.519 0.256 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.313 1.478 2.185 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.776 3.405 1.146 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.685 2.725 2.257 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.512 1.749 -0.965 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.651 0.247 1.081 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.160 -0.113 -0.686 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.038 -0.813 0.916 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.180 0.755 2.976 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.066 4.435 1.002 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.899 3.157 3.156 1.00 1.00 H new ATOM 306 N SER A 20 -5.363 -2.191 -0.930 1.00 1.00 N ATOM 307 CA SER A 20 -4.978 -3.596 -1.252 1.00 1.00 C ATOM 308 C SER A 20 -3.672 -3.859 -2.011 1.00 1.00 C ATOM 309 O SER A 20 -3.601 -4.748 -2.843 1.00 1.00 O ATOM 310 CB SER A 20 -6.171 -4.246 -2.033 1.00 1.00 C ATOM 311 OG SER A 20 -7.227 -3.281 -2.048 1.00 1.00 O ATOM 0 H SER A 20 -6.201 -1.860 -1.408 1.00 1.00 H new ATOM 0 HA SER A 20 -4.768 -4.041 -0.279 1.00 1.00 H new ATOM 0 HB2 SER A 20 -5.872 -4.508 -3.048 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.495 -5.167 -1.548 1.00 1.00 H new ATOM 0 HG SER A 20 -7.997 -3.647 -2.531 1.00 1.00 H new ATOM 317 N ALA A 21 -2.650 -3.104 -1.745 1.00 1.00 N ATOM 318 CA ALA A 21 -1.382 -3.356 -2.456 1.00 1.00 C ATOM 319 C ALA A 21 -0.251 -3.072 -1.509 1.00 1.00 C ATOM 320 O ALA A 21 0.886 -3.205 -1.897 1.00 1.00 O ATOM 321 CB ALA A 21 -1.298 -2.458 -3.676 1.00 1.00 C ATOM 0 H ALA A 21 -2.640 -2.335 -1.075 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.326 -4.392 -2.791 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.361 -2.644 -4.201 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.135 -2.669 -4.341 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.337 -1.415 -3.363 1.00 1.00 H new ATOM 327 N LYS A 22 -0.541 -2.699 -0.291 1.00 1.00 N ATOM 328 CA LYS A 22 0.610 -2.418 0.621 1.00 1.00 C ATOM 329 C LYS A 22 1.507 -3.648 0.756 1.00 1.00 C ATOM 330 O LYS A 22 2.706 -3.555 0.889 1.00 1.00 O ATOM 331 CB LYS A 22 0.064 -1.992 2.008 1.00 1.00 C ATOM 332 CG LYS A 22 -0.814 -3.087 2.652 1.00 1.00 C ATOM 333 CD LYS A 22 -1.317 -2.561 4.017 1.00 1.00 C ATOM 334 CE LYS A 22 -2.678 -3.193 4.354 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.480 -4.592 4.845 1.00 1.00 N ATOM 0 H LYS A 22 -1.476 -2.580 0.100 1.00 1.00 H new ATOM 0 HA LYS A 22 1.211 -1.611 0.202 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.899 -1.762 2.670 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.519 -1.077 1.901 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.656 -3.329 2.004 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.241 -4.004 2.786 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.593 -2.798 4.797 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.408 -1.475 3.987 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.186 -2.600 5.114 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -3.317 -3.195 3.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.403 -5.014 5.071 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -2.013 -5.156 4.107 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.886 -4.579 5.699 1.00 1.00 H new ATOM 349 N TYR A 23 0.864 -4.775 0.686 1.00 1.00 N ATOM 350 CA TYR A 23 1.601 -6.066 0.803 1.00 1.00 C ATOM 351 C TYR A 23 2.258 -6.413 -0.538 1.00 1.00 C ATOM 352 O TYR A 23 2.896 -7.437 -0.681 1.00 1.00 O ATOM 353 CB TYR A 23 0.591 -7.143 1.239 1.00 1.00 C ATOM 354 CG TYR A 23 -0.770 -6.999 0.530 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.736 -6.161 1.051 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.059 -7.712 -0.618 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.962 -6.039 0.446 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.291 -7.587 -1.223 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.246 -6.751 -0.696 1.00 1.00 C ATOM 360 OH TYR A 23 -4.476 -6.620 -1.306 1.00 1.00 O ATOM 0 H TYR A 23 -0.143 -4.862 0.552 1.00 1.00 H new ATOM 0 HA TYR A 23 2.398 -6.000 1.543 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.004 -8.130 1.029 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.443 -7.082 2.317 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.524 -5.594 1.946 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.316 -8.370 -1.043 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.707 -5.381 0.869 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.508 -8.151 -2.118 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.359 -6.233 -2.199 1.00 1.00 H new ATOM 370 N ARG A 24 2.055 -5.530 -1.479 1.00 1.00 N ATOM 371 CA ARG A 24 2.621 -5.679 -2.842 1.00 1.00 C ATOM 372 C ARG A 24 3.710 -4.659 -3.205 1.00 1.00 C ATOM 373 O ARG A 24 4.728 -5.054 -3.736 1.00 1.00 O ATOM 374 CB ARG A 24 1.471 -5.593 -3.795 1.00 1.00 C ATOM 375 CG ARG A 24 0.810 -6.987 -3.851 1.00 1.00 C ATOM 376 CD ARG A 24 -0.636 -6.909 -4.337 1.00 1.00 C ATOM 377 NE ARG A 24 -0.854 -5.647 -5.110 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.600 -5.622 -6.381 1.00 1.00 C ATOM 379 NH1 ARG A 24 -1.375 -6.300 -7.176 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.426 -4.918 -6.767 1.00 1.00 N ATOM 0 H ARG A 24 1.500 -4.684 -1.349 1.00 1.00 H new ATOM 0 HA ARG A 24 3.136 -6.638 -2.895 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.754 -4.842 -3.464 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.815 -5.292 -4.784 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.382 -7.634 -4.515 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.837 -7.442 -2.861 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.864 -7.772 -4.963 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.316 -6.945 -3.486 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.201 -4.811 -4.640 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.157 -6.832 -6.794 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -1.200 -6.300 -8.181 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.989 -4.418 -6.079 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.666 -4.867 -7.757 1.00 1.00 H new ATOM 394 N LEU A 25 3.499 -3.396 -2.934 1.00 1.00 N ATOM 395 CA LEU A 25 4.565 -2.426 -3.283 1.00 1.00 C ATOM 396 C LEU A 25 5.361 -2.449 -2.004 1.00 1.00 C ATOM 397 O LEU A 25 6.478 -2.915 -1.994 1.00 1.00 O ATOM 398 CB LEU A 25 4.009 -1.004 -3.567 1.00 1.00 C ATOM 399 CG LEU A 25 2.488 -0.865 -3.710 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.827 -1.975 -4.553 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.922 -0.664 -2.330 1.00 1.00 C ATOM 0 H LEU A 25 2.661 -3.009 -2.500 1.00 1.00 H new ATOM 0 HA LEU A 25 5.117 -2.674 -4.190 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.335 -0.346 -2.761 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.470 -0.637 -4.484 1.00 1.00 H new ATOM 0 HG LEU A 25 2.246 0.012 -4.311 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.752 -1.802 -4.604 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.244 -1.965 -5.560 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.017 -2.944 -4.092 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.839 -0.561 -2.393 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.169 -1.523 -1.707 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.348 0.238 -1.890 1.00 1.00 H new ATOM 413 N SER A 26 4.756 -1.942 -0.971 1.00 1.00 N ATOM 414 CA SER A 26 5.358 -1.881 0.393 1.00 1.00 C ATOM 415 C SER A 26 4.345 -1.185 1.282 1.00 1.00 C ATOM 416 O SER A 26 3.956 -1.674 2.321 1.00 1.00 O ATOM 417 CB SER A 26 6.680 -1.075 0.410 1.00 1.00 C ATOM 418 OG SER A 26 7.670 -2.066 0.167 1.00 1.00 O ATOM 0 H SER A 26 3.817 -1.545 -1.018 1.00 1.00 H new ATOM 0 HA SER A 26 5.592 -2.890 0.734 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.689 -0.301 -0.357 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.835 -0.577 1.367 1.00 1.00 H new ATOM 0 HG SER A 26 7.562 -2.421 -0.740 1.00 1.00 H new ATOM 424 N PHE A 27 3.951 -0.030 0.812 1.00 1.00 N ATOM 425 CA PHE A 27 2.967 0.825 1.530 1.00 1.00 C ATOM 426 C PHE A 27 2.332 1.859 0.581 1.00 1.00 C ATOM 427 O PHE A 27 1.143 1.880 0.331 1.00 1.00 O ATOM 428 CB PHE A 27 3.657 1.596 2.643 1.00 1.00 C ATOM 429 CG PHE A 27 4.061 0.689 3.807 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.121 -0.027 4.526 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.394 0.577 4.148 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.515 -0.839 5.563 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.787 -0.232 5.182 1.00 1.00 C ATOM 434 CZ PHE A 27 4.849 -0.946 5.896 1.00 1.00 C ATOM 0 H PHE A 27 4.283 0.365 -0.068 1.00 1.00 H new ATOM 0 HA PHE A 27 2.198 0.164 1.930 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.543 2.091 2.245 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.992 2.378 3.008 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.074 0.052 4.272 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.135 1.133 3.594 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.776 -1.396 6.120 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.833 -0.310 5.438 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.157 -1.585 6.711 1.00 1.00 H new ATOM 444 N CYS A 28 3.220 2.684 0.094 1.00 1.00 N ATOM 445 CA CYS A 28 2.883 3.795 -0.843 1.00 1.00 C ATOM 446 C CYS A 28 3.481 3.531 -2.234 1.00 1.00 C ATOM 447 O CYS A 28 4.621 3.129 -2.365 1.00 1.00 O ATOM 448 CB CYS A 28 3.450 5.088 -0.261 1.00 1.00 C ATOM 449 SG CYS A 28 2.348 6.172 0.698 1.00 1.00 S ATOM 0 H CYS A 28 4.213 2.628 0.320 1.00 1.00 H new ATOM 0 HA CYS A 28 1.802 3.871 -0.957 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.291 4.821 0.380 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.852 5.674 -1.087 1.00 1.00 H new ATOM 454 N ARG A 29 2.655 3.788 -3.208 1.00 1.00 N ATOM 455 CA ARG A 29 3.003 3.601 -4.661 1.00 1.00 C ATOM 456 C ARG A 29 2.072 4.279 -5.666 1.00 1.00 C ATOM 457 O ARG A 29 2.518 4.954 -6.565 1.00 1.00 O ATOM 458 CB ARG A 29 3.027 2.125 -4.988 1.00 1.00 C ATOM 459 CG ARG A 29 4.165 1.771 -5.959 1.00 1.00 C ATOM 460 CD ARG A 29 3.941 2.333 -7.363 1.00 1.00 C ATOM 461 NE ARG A 29 2.509 2.217 -7.744 1.00 1.00 N ATOM 462 CZ ARG A 29 2.233 1.540 -8.812 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.656 2.024 -9.937 1.00 1.00 N ATOM 464 NH2 ARG A 29 1.568 0.431 -8.693 1.00 1.00 N ATOM 0 H ARG A 29 1.708 4.136 -3.057 1.00 1.00 H new ATOM 0 HA ARG A 29 3.975 4.083 -4.769 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.143 1.551 -4.068 1.00 1.00 H new ATOM 0 HB3 ARG A 29 2.072 1.835 -5.427 1.00 1.00 H new ATOM 0 HG2 ARG A 29 5.106 2.155 -5.565 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.263 0.687 -6.018 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.250 3.378 -7.397 1.00 1.00 H new ATOM 0 HD3 ARG A 29 4.560 1.794 -8.081 1.00 1.00 H new ATOM 0 HE ARG A 29 1.774 2.653 -7.187 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.180 2.899 -9.951 1.00 1.00 H new ATOM 0 HH12 ARG A 29 2.465 1.530 -10.809 1.00 1.00 H new ATOM 0 HH21 ARG A 29 1.274 0.109 -7.771 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.340 -0.118 -9.522 1.00 1.00 H new ATOM 478 N LYS A 30 0.791 4.078 -5.528 1.00 1.00 N ATOM 479 CA LYS A 30 -0.154 4.727 -6.496 1.00 1.00 C ATOM 480 C LYS A 30 -0.077 6.258 -6.288 1.00 1.00 C ATOM 481 O LYS A 30 0.637 6.940 -6.987 1.00 1.00 O ATOM 482 CB LYS A 30 -1.531 4.146 -6.191 1.00 1.00 C ATOM 483 CG LYS A 30 -2.660 4.889 -6.942 1.00 1.00 C ATOM 484 CD LYS A 30 -3.425 3.893 -7.845 1.00 1.00 C ATOM 485 CE LYS A 30 -3.958 4.642 -9.082 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.806 5.076 -9.935 1.00 1.00 N ATOM 0 H LYS A 30 0.358 3.505 -4.804 1.00 1.00 H new ATOM 0 HA LYS A 30 0.084 4.539 -7.543 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.547 3.091 -6.466 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.716 4.198 -5.118 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.344 5.348 -6.229 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.241 5.694 -7.545 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.766 3.081 -8.152 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.250 3.443 -7.293 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.624 3.996 -9.653 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.542 5.508 -8.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.098 5.088 -10.933 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.504 6.030 -9.651 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.015 4.412 -9.814 1.00 1.00 H new ATOM 500 N THR A 31 -0.806 6.760 -5.330 1.00 1.00 N ATOM 501 CA THR A 31 -0.830 8.229 -4.998 1.00 1.00 C ATOM 502 C THR A 31 0.583 8.723 -4.621 1.00 1.00 C ATOM 503 O THR A 31 0.854 9.895 -4.472 1.00 1.00 O ATOM 504 CB THR A 31 -1.772 8.363 -3.838 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.902 7.613 -4.260 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.272 9.796 -3.586 1.00 1.00 C ATOM 0 H THR A 31 -1.413 6.195 -4.736 1.00 1.00 H new ATOM 0 HA THR A 31 -1.153 8.832 -5.847 1.00 1.00 H new ATOM 0 HB THR A 31 -1.274 8.046 -2.922 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.687 7.883 -3.739 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.947 9.801 -2.730 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.422 10.447 -3.381 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.801 10.157 -4.468 1.00 1.00 H new ATOM 514 N CYS A 32 1.419 7.746 -4.484 1.00 1.00 N ATOM 515 CA CYS A 32 2.843 7.894 -4.126 1.00 1.00 C ATOM 516 C CYS A 32 3.827 7.957 -5.285 1.00 1.00 C ATOM 517 O CYS A 32 4.856 8.589 -5.152 1.00 1.00 O ATOM 518 CB CYS A 32 3.134 6.725 -3.238 1.00 1.00 C ATOM 519 SG CYS A 32 1.838 6.284 -2.056 1.00 1.00 S ATOM 0 H CYS A 32 1.144 6.773 -4.618 1.00 1.00 H new ATOM 0 HA CYS A 32 2.986 8.865 -3.651 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.335 5.858 -3.867 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.048 6.935 -2.683 1.00 1.00 H new ATOM 524 N GLY A 33 3.491 7.315 -6.373 1.00 1.00 N ATOM 525 CA GLY A 33 4.385 7.296 -7.572 1.00 1.00 C ATOM 526 C GLY A 33 5.821 6.911 -7.190 1.00 1.00 C ATOM 527 O GLY A 33 6.745 7.229 -7.909 1.00 1.00 O ATOM 0 H GLY A 33 2.621 6.794 -6.484 1.00 1.00 H new ATOM 0 HA2 GLY A 33 3.999 6.588 -8.305 1.00 1.00 H new ATOM 0 HA3 GLY A 33 4.383 8.278 -8.046 1.00 1.00 H new ATOM 531 N THR A 34 5.962 6.238 -6.079 1.00 1.00 N ATOM 532 CA THR A 34 7.283 5.788 -5.556 1.00 1.00 C ATOM 533 C THR A 34 7.902 4.565 -6.241 1.00 1.00 C ATOM 534 O THR A 34 8.851 4.656 -6.991 1.00 1.00 O ATOM 535 CB THR A 34 7.089 5.480 -4.075 1.00 1.00 C ATOM 536 OG1 THR A 34 5.821 4.826 -4.064 1.00 1.00 O ATOM 537 CG2 THR A 34 6.830 6.710 -3.261 1.00 1.00 C ATOM 0 H THR A 34 5.176 5.971 -5.487 1.00 1.00 H new ATOM 0 HA THR A 34 7.988 6.595 -5.756 1.00 1.00 H new ATOM 0 HB THR A 34 7.960 4.954 -3.684 1.00 1.00 H new ATOM 0 HG1 THR A 34 5.739 4.284 -3.252 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.699 6.433 -2.215 1.00 1.00 H new ATOM 0 HG22 THR A 34 7.675 7.392 -3.353 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.926 7.201 -3.622 1.00 1.00 H new HETATM 545 N ABA A 35 7.304 3.457 -5.915 1.00 1.00 N HETATM 546 CA ABA A 35 7.776 2.141 -6.476 1.00 1.00 C HETATM 547 C ABA A 35 6.850 1.547 -7.567 1.00 1.00 C HETATM 548 O ABA A 35 6.622 2.307 -8.494 1.00 1.00 O HETATM 549 CB ABA A 35 7.941 1.187 -5.249 1.00 1.00 C HETATM 550 CG ABA A 35 9.221 0.345 -5.411 1.00 1.00 C HETATM 551 OXT ABA A 35 6.409 0.408 -7.461 1.00 1.00 O HETATM 0 HG3 ABA A 35 10.086 1.006 -5.472 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.153 -0.249 -6.322 1.00 1.00 H new HETATM 0 HG1 ABA A 35 9.331 -0.318 -4.553 1.00 1.00 H new HETATM 0 HB3 ABA A 35 7.073 0.533 -5.166 1.00 1.00 H new HETATM 0 HB2 ABA A 35 7.991 1.769 -4.329 1.00 1.00 H new HETATM 0 HA ABA A 35 8.718 2.282 -7.006 1.00 1.00 H new TER 559 ABA A 35