USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 266 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 120:sc= -0.352 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0037) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0887 K(o=-0.089,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 143:sc= -0.612 (180deg=-2.22!) USER MOD Single : A 29 MET CE :methyl -167:sc= -0.0466 (180deg=-0.312) USER MOD Single : A 30 ASN : amide:sc= 0.543 K(o=0.54,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 46:sc= 0.568 USER MOD Single : A 36 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.0382) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.380 -13.834 -10.067 1.00 0.00 N ATOM 2 CA GLY A 1 -6.305 -13.774 -11.184 1.00 0.00 C ATOM 3 C GLY A 1 -6.363 -15.076 -11.959 1.00 0.00 C ATOM 4 O GLY A 1 -6.613 -16.136 -11.386 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.377 -12.921 -9.570 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.676 -14.584 -9.411 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.423 -14.040 -10.419 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.301 -13.530 -10.814 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.008 -12.968 -11.855 1.00 0.00 H new ATOM 8 N SER A 2 -6.133 -14.995 -13.265 1.00 0.00 N ATOM 9 CA SER A 2 -6.166 -16.176 -14.121 1.00 0.00 C ATOM 10 C SER A 2 -5.541 -17.376 -13.416 1.00 0.00 C ATOM 11 O SER A 2 -6.112 -18.466 -13.399 1.00 0.00 O ATOM 12 CB SER A 2 -5.429 -15.901 -15.434 1.00 0.00 C ATOM 13 OG SER A 2 -5.761 -16.866 -16.417 1.00 0.00 O ATOM 0 H SER A 2 -5.922 -14.125 -13.754 1.00 0.00 H new ATOM 0 HA SER A 2 -7.209 -16.407 -14.339 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.685 -14.905 -15.796 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.353 -15.910 -15.260 1.00 0.00 H new ATOM 0 HG SER A 2 -5.279 -16.667 -17.247 1.00 0.00 H new ATOM 19 N SER A 3 -4.364 -17.166 -12.835 1.00 0.00 N ATOM 20 CA SER A 3 -3.659 -18.231 -12.131 1.00 0.00 C ATOM 21 C SER A 3 -4.448 -18.689 -10.908 1.00 0.00 C ATOM 22 O SER A 3 -4.647 -19.885 -10.697 1.00 0.00 O ATOM 23 CB SER A 3 -2.268 -17.755 -11.706 1.00 0.00 C ATOM 24 OG SER A 3 -1.377 -18.848 -11.563 1.00 0.00 O ATOM 0 H SER A 3 -3.879 -16.269 -12.838 1.00 0.00 H new ATOM 0 HA SER A 3 -3.555 -19.076 -12.811 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.877 -17.057 -12.446 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.338 -17.213 -10.763 1.00 0.00 H new ATOM 0 HG SER A 3 -0.495 -18.518 -11.293 1.00 0.00 H new ATOM 30 N GLY A 4 -4.896 -17.728 -10.106 1.00 0.00 N ATOM 31 CA GLY A 4 -5.658 -18.052 -8.914 1.00 0.00 C ATOM 32 C GLY A 4 -4.911 -17.715 -7.639 1.00 0.00 C ATOM 33 O GLY A 4 -3.999 -18.437 -7.236 1.00 0.00 O ATOM 0 H GLY A 4 -4.745 -16.731 -10.260 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.603 -17.509 -8.932 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.901 -19.115 -8.919 1.00 0.00 H new ATOM 37 N SER A 5 -5.297 -16.613 -7.003 1.00 0.00 N ATOM 38 CA SER A 5 -4.654 -16.178 -5.768 1.00 0.00 C ATOM 39 C SER A 5 -5.405 -16.705 -4.550 1.00 0.00 C ATOM 40 O SER A 5 -6.561 -16.350 -4.318 1.00 0.00 O ATOM 41 CB SER A 5 -4.582 -14.651 -5.717 1.00 0.00 C ATOM 42 OG SER A 5 -3.393 -14.175 -6.323 1.00 0.00 O ATOM 0 H SER A 5 -6.051 -16.005 -7.322 1.00 0.00 H new ATOM 0 HA SER A 5 -3.642 -16.583 -5.751 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.448 -14.226 -6.225 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.624 -14.316 -4.680 1.00 0.00 H new ATOM 0 HG SER A 5 -3.372 -13.196 -6.279 1.00 0.00 H new ATOM 48 N SER A 6 -4.740 -17.554 -3.774 1.00 0.00 N ATOM 49 CA SER A 6 -5.345 -18.134 -2.580 1.00 0.00 C ATOM 50 C SER A 6 -4.645 -17.635 -1.319 1.00 0.00 C ATOM 51 O SER A 6 -3.764 -18.303 -0.779 1.00 0.00 O ATOM 52 CB SER A 6 -5.282 -19.662 -2.641 1.00 0.00 C ATOM 53 OG SER A 6 -6.151 -20.168 -3.639 1.00 0.00 O ATOM 0 H SER A 6 -3.782 -17.856 -3.950 1.00 0.00 H new ATOM 0 HA SER A 6 -6.389 -17.822 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.260 -19.979 -2.849 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.554 -20.079 -1.672 1.00 0.00 H new ATOM 0 HG SER A 6 -6.091 -21.146 -3.659 1.00 0.00 H new ATOM 59 N GLY A 7 -5.045 -16.455 -0.856 1.00 0.00 N ATOM 60 CA GLY A 7 -4.446 -15.886 0.338 1.00 0.00 C ATOM 61 C GLY A 7 -4.875 -14.451 0.573 1.00 0.00 C ATOM 62 O GLY A 7 -5.918 -14.197 1.176 1.00 0.00 O ATOM 0 H GLY A 7 -5.772 -15.883 -1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.721 -16.491 1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.360 -15.928 0.252 1.00 0.00 H new ATOM 66 N LYS A 8 -4.068 -13.509 0.097 1.00 0.00 N ATOM 67 CA LYS A 8 -4.368 -12.091 0.258 1.00 0.00 C ATOM 68 C LYS A 8 -4.479 -11.400 -1.097 1.00 0.00 C ATOM 69 O LYS A 8 -3.758 -11.718 -2.043 1.00 0.00 O ATOM 70 CB LYS A 8 -3.286 -11.412 1.101 1.00 0.00 C ATOM 71 CG LYS A 8 -3.366 -11.749 2.580 1.00 0.00 C ATOM 72 CD LYS A 8 -2.767 -13.114 2.874 1.00 0.00 C ATOM 73 CE LYS A 8 -1.247 -13.078 2.824 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.658 -12.690 4.135 1.00 0.00 N ATOM 0 H LYS A 8 -3.201 -13.702 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.327 -12.005 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.306 -11.704 0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.366 -10.332 0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.840 -10.988 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.407 -11.730 2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.092 -13.451 3.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.139 -13.839 2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.870 -14.058 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.925 -12.372 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.379 -12.677 4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.998 -11.744 4.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.944 -13.378 4.861 1.00 0.00 H new ATOM 88 N PRO A 9 -5.403 -10.432 -1.196 1.00 0.00 N ATOM 89 CA PRO A 9 -5.628 -9.676 -2.431 1.00 0.00 C ATOM 90 C PRO A 9 -4.470 -8.739 -2.756 1.00 0.00 C ATOM 91 O PRO A 9 -4.110 -8.561 -3.920 1.00 0.00 O ATOM 92 CB PRO A 9 -6.896 -8.873 -2.129 1.00 0.00 C ATOM 93 CG PRO A 9 -6.916 -8.741 -0.645 1.00 0.00 C ATOM 94 CD PRO A 9 -6.297 -10.002 -0.108 1.00 0.00 C ATOM 0 HA PRO A 9 -5.717 -10.330 -3.299 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.871 -7.897 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.786 -9.387 -2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.355 -7.864 -0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.935 -8.620 -0.278 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.747 -9.818 0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.051 -10.757 0.115 1.00 0.00 H new ATOM 102 N PHE A 10 -3.888 -8.142 -1.721 1.00 0.00 N ATOM 103 CA PHE A 10 -2.770 -7.223 -1.897 1.00 0.00 C ATOM 104 C PHE A 10 -1.582 -7.640 -1.036 1.00 0.00 C ATOM 105 O PHE A 10 -1.687 -7.729 0.188 1.00 0.00 O ATOM 106 CB PHE A 10 -3.195 -5.796 -1.543 1.00 0.00 C ATOM 107 CG PHE A 10 -4.523 -5.404 -2.124 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.623 -4.993 -3.444 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.672 -5.447 -1.351 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.843 -4.632 -3.982 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.896 -5.088 -1.884 1.00 0.00 C ATOM 112 CZ PHE A 10 -6.981 -4.678 -3.201 1.00 0.00 C ATOM 0 H PHE A 10 -4.173 -8.279 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.467 -7.256 -2.943 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.239 -5.697 -0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.434 -5.101 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.736 -4.955 -4.059 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.611 -5.765 -0.321 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.907 -4.314 -5.012 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.785 -5.128 -1.272 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.936 -4.394 -3.619 1.00 0.00 H new ATOM 122 N LYS A 11 -0.450 -7.897 -1.684 1.00 0.00 N ATOM 123 CA LYS A 11 0.760 -8.304 -0.980 1.00 0.00 C ATOM 124 C LYS A 11 1.954 -7.465 -1.420 1.00 0.00 C ATOM 125 O LYS A 11 2.498 -7.663 -2.507 1.00 0.00 O ATOM 126 CB LYS A 11 1.045 -9.787 -1.230 1.00 0.00 C ATOM 127 CG LYS A 11 2.478 -10.190 -0.931 1.00 0.00 C ATOM 128 CD LYS A 11 2.778 -10.124 0.557 1.00 0.00 C ATOM 129 CE LYS A 11 2.269 -11.361 1.283 1.00 0.00 C ATOM 130 NZ LYS A 11 3.185 -12.522 1.108 1.00 0.00 N ATOM 0 H LYS A 11 -0.346 -7.830 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 11 0.601 -8.145 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.372 -10.386 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.820 -10.021 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.655 -11.202 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.161 -9.534 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.853 -10.028 0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.315 -9.234 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.161 -11.140 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.279 -11.620 0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.804 -13.345 1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.268 -12.749 0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.123 -12.284 1.488 1.00 0.00 H new ATOM 144 N CYS A 12 2.360 -6.528 -0.569 1.00 0.00 N ATOM 145 CA CYS A 12 3.491 -5.659 -0.870 1.00 0.00 C ATOM 146 C CYS A 12 4.641 -6.455 -1.481 1.00 0.00 C ATOM 147 O CYS A 12 5.052 -7.483 -0.944 1.00 0.00 O ATOM 148 CB CYS A 12 3.966 -4.948 0.399 1.00 0.00 C ATOM 149 SG CYS A 12 5.355 -3.800 0.132 1.00 0.00 S ATOM 0 H CYS A 12 1.922 -6.351 0.335 1.00 0.00 H new ATOM 0 HA CYS A 12 3.162 -4.914 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.130 -4.396 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.264 -5.697 1.133 1.00 0.00 H new ATOM 154 N SER A 13 5.156 -5.970 -2.607 1.00 0.00 N ATOM 155 CA SER A 13 6.256 -6.637 -3.293 1.00 0.00 C ATOM 156 C SER A 13 7.578 -6.379 -2.578 1.00 0.00 C ATOM 157 O SER A 13 8.518 -7.170 -2.680 1.00 0.00 O ATOM 158 CB SER A 13 6.345 -6.159 -4.743 1.00 0.00 C ATOM 159 OG SER A 13 7.312 -6.900 -5.466 1.00 0.00 O ATOM 0 H SER A 13 4.829 -5.118 -3.063 1.00 0.00 H new ATOM 0 HA SER A 13 6.061 -7.709 -3.283 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.372 -6.260 -5.223 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.603 -5.100 -4.765 1.00 0.00 H new ATOM 0 HG SER A 13 7.348 -6.576 -6.390 1.00 0.00 H new ATOM 165 N LEU A 14 7.645 -5.267 -1.854 1.00 0.00 N ATOM 166 CA LEU A 14 8.852 -4.903 -1.121 1.00 0.00 C ATOM 167 C LEU A 14 9.052 -5.814 0.086 1.00 0.00 C ATOM 168 O LEU A 14 10.118 -6.406 0.261 1.00 0.00 O ATOM 169 CB LEU A 14 8.776 -3.445 -0.666 1.00 0.00 C ATOM 170 CG LEU A 14 8.196 -2.456 -1.678 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.962 -1.101 -1.027 1.00 0.00 C ATOM 172 CD2 LEU A 14 9.120 -2.319 -2.880 1.00 0.00 C ATOM 0 H LEU A 14 6.877 -4.602 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 14 9.704 -5.025 -1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.175 -3.399 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.780 -3.115 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 14 7.237 -2.841 -2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.549 -0.410 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.261 -1.211 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.908 -0.709 -0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.691 -1.611 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.094 -1.958 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.237 -3.290 -3.362 1.00 0.00 H new ATOM 184 N CYS A 15 8.020 -5.924 0.916 1.00 0.00 N ATOM 185 CA CYS A 15 8.080 -6.764 2.106 1.00 0.00 C ATOM 186 C CYS A 15 6.941 -7.779 2.113 1.00 0.00 C ATOM 187 O CYS A 15 6.163 -7.860 1.163 1.00 0.00 O ATOM 188 CB CYS A 15 8.017 -5.902 3.368 1.00 0.00 C ATOM 189 SG CYS A 15 6.420 -5.059 3.614 1.00 0.00 S ATOM 0 H CYS A 15 7.131 -5.441 0.786 1.00 0.00 H new ATOM 0 HA CYS A 15 9.026 -7.305 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.221 -6.530 4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.808 -5.153 3.324 1.00 0.00 H new ATOM 194 N GLU A 16 6.851 -8.552 3.191 1.00 0.00 N ATOM 195 CA GLU A 16 5.807 -9.562 3.321 1.00 0.00 C ATOM 196 C GLU A 16 4.537 -8.959 3.914 1.00 0.00 C ATOM 197 O GLU A 16 3.720 -9.665 4.506 1.00 0.00 O ATOM 198 CB GLU A 16 6.293 -10.719 4.197 1.00 0.00 C ATOM 199 CG GLU A 16 5.593 -12.037 3.908 1.00 0.00 C ATOM 200 CD GLU A 16 6.039 -13.150 4.836 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.150 -13.046 5.397 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.277 -14.125 5.001 1.00 0.00 O ATOM 0 H GLU A 16 7.488 -8.498 3.986 1.00 0.00 H new ATOM 0 HA GLU A 16 5.577 -9.941 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.366 -10.848 4.052 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.142 -10.459 5.245 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.516 -11.900 4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.788 -12.329 2.876 1.00 0.00 H new ATOM 209 N TYR A 17 4.378 -7.651 3.750 1.00 0.00 N ATOM 210 CA TYR A 17 3.209 -6.952 4.271 1.00 0.00 C ATOM 211 C TYR A 17 2.024 -7.089 3.321 1.00 0.00 C ATOM 212 O TYR A 17 2.118 -6.755 2.140 1.00 0.00 O ATOM 213 CB TYR A 17 3.531 -5.473 4.493 1.00 0.00 C ATOM 214 CG TYR A 17 2.380 -4.684 5.075 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.264 -4.376 4.307 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.409 -4.246 6.394 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.210 -3.655 4.835 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.360 -3.526 6.930 1.00 0.00 C ATOM 219 CZ TYR A 17 0.263 -3.232 6.147 1.00 0.00 C ATOM 220 OH TYR A 17 -0.784 -2.514 6.677 1.00 0.00 O ATOM 0 H TYR A 17 5.044 -7.053 3.260 1.00 0.00 H new ATOM 0 HA TYR A 17 2.941 -7.406 5.225 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.390 -5.393 5.160 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.823 -5.027 3.542 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.219 -4.706 3.280 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.267 -4.473 7.010 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.650 -3.424 4.224 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.398 -3.195 7.957 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.590 -2.294 7.612 1.00 0.00 H new ATOM 230 N ALA A 18 0.907 -7.583 3.846 1.00 0.00 N ATOM 231 CA ALA A 18 -0.298 -7.763 3.046 1.00 0.00 C ATOM 232 C ALA A 18 -1.548 -7.442 3.859 1.00 0.00 C ATOM 233 O ALA A 18 -1.545 -7.536 5.087 1.00 0.00 O ATOM 234 CB ALA A 18 -0.367 -9.184 2.508 1.00 0.00 C ATOM 0 H ALA A 18 0.812 -7.865 4.821 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.254 -7.070 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.272 -9.304 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.506 -9.380 1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.384 -9.888 3.340 1.00 0.00 H new ATOM 240 N THR A 19 -2.617 -7.060 3.166 1.00 0.00 N ATOM 241 CA THR A 19 -3.873 -6.723 3.823 1.00 0.00 C ATOM 242 C THR A 19 -5.054 -6.901 2.875 1.00 0.00 C ATOM 243 O THR A 19 -4.943 -6.647 1.676 1.00 0.00 O ATOM 244 CB THR A 19 -3.863 -5.274 4.346 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.084 -4.995 5.039 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.685 -4.288 3.202 1.00 0.00 C ATOM 0 H THR A 19 -2.637 -6.977 2.150 1.00 0.00 H new ATOM 0 HA THR A 19 -3.981 -7.405 4.667 1.00 0.00 H new ATOM 0 HB THR A 19 -3.024 -5.164 5.033 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.885 -4.753 5.967 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.681 -3.271 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.740 -4.485 2.696 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.506 -4.400 2.494 1.00 0.00 H new ATOM 254 N ARG A 20 -6.185 -7.337 3.421 1.00 0.00 N ATOM 255 CA ARG A 20 -7.386 -7.549 2.624 1.00 0.00 C ATOM 256 C ARG A 20 -7.968 -6.219 2.154 1.00 0.00 C ATOM 257 O ARG A 20 -8.448 -6.103 1.026 1.00 0.00 O ATOM 258 CB ARG A 20 -8.432 -8.318 3.433 1.00 0.00 C ATOM 259 CG ARG A 20 -7.976 -9.705 3.856 1.00 0.00 C ATOM 260 CD ARG A 20 -8.184 -10.722 2.745 1.00 0.00 C ATOM 261 NE ARG A 20 -8.275 -12.085 3.261 1.00 0.00 N ATOM 262 CZ ARG A 20 -8.698 -13.118 2.540 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.068 -12.942 1.279 1.00 0.00 N ATOM 264 NH2 ARG A 20 -8.752 -14.328 3.080 1.00 0.00 N ATOM 0 H ARG A 20 -6.294 -7.550 4.413 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.111 -8.136 1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.687 -7.742 4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.342 -8.409 2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.922 -9.675 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.527 -10.016 4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.095 -10.480 2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.359 -10.657 2.035 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.999 -12.253 4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.028 -12.013 0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.392 -13.736 0.727 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.469 -14.467 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.077 -15.120 2.525 1.00 0.00 H new ATOM 278 N SER A 21 -7.923 -5.217 3.027 1.00 0.00 N ATOM 279 CA SER A 21 -8.449 -3.897 2.703 1.00 0.00 C ATOM 280 C SER A 21 -7.369 -3.019 2.078 1.00 0.00 C ATOM 281 O SER A 21 -6.508 -2.482 2.776 1.00 0.00 O ATOM 282 CB SER A 21 -9.005 -3.224 3.959 1.00 0.00 C ATOM 283 OG SER A 21 -10.097 -3.955 4.489 1.00 0.00 O ATOM 0 H SER A 21 -7.527 -5.295 3.964 1.00 0.00 H new ATOM 0 HA SER A 21 -9.254 -4.022 1.979 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.219 -3.143 4.710 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.324 -2.209 3.721 1.00 0.00 H new ATOM 0 HG SER A 21 -10.433 -3.505 5.292 1.00 0.00 H new ATOM 289 N LYS A 22 -7.420 -2.878 0.758 1.00 0.00 N ATOM 290 CA LYS A 22 -6.448 -2.065 0.037 1.00 0.00 C ATOM 291 C LYS A 22 -6.022 -0.860 0.869 1.00 0.00 C ATOM 292 O LYS A 22 -4.832 -0.575 1.002 1.00 0.00 O ATOM 293 CB LYS A 22 -7.034 -1.596 -1.297 1.00 0.00 C ATOM 294 CG LYS A 22 -6.073 -0.758 -2.122 1.00 0.00 C ATOM 295 CD LYS A 22 -4.928 -1.596 -2.665 1.00 0.00 C ATOM 296 CE LYS A 22 -4.414 -1.048 -3.988 1.00 0.00 C ATOM 297 NZ LYS A 22 -3.790 0.295 -3.827 1.00 0.00 N ATOM 0 H LYS A 22 -8.125 -3.317 0.165 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.569 -2.680 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.335 -2.467 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.936 -1.015 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.611 -0.295 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.675 0.050 -1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.115 -1.618 -1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.261 -2.625 -2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.684 -1.740 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.238 -0.983 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.422 0.619 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.502 0.970 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.009 0.235 -3.143 1.00 0.00 H new ATOM 311 N SER A 23 -7.001 -0.157 1.429 1.00 0.00 N ATOM 312 CA SER A 23 -6.727 1.019 2.246 1.00 0.00 C ATOM 313 C SER A 23 -5.524 0.782 3.153 1.00 0.00 C ATOM 314 O SER A 23 -4.542 1.522 3.108 1.00 0.00 O ATOM 315 CB SER A 23 -7.953 1.378 3.089 1.00 0.00 C ATOM 316 OG SER A 23 -7.663 2.436 3.986 1.00 0.00 O ATOM 0 H SER A 23 -7.991 -0.381 1.332 1.00 0.00 H new ATOM 0 HA SER A 23 -6.498 1.849 1.578 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.776 1.667 2.435 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.282 0.503 3.649 1.00 0.00 H new ATOM 0 HG SER A 23 -8.462 2.648 4.512 1.00 0.00 H new ATOM 322 N ASN A 24 -5.608 -0.257 3.978 1.00 0.00 N ATOM 323 CA ASN A 24 -4.527 -0.594 4.897 1.00 0.00 C ATOM 324 C ASN A 24 -3.177 -0.551 4.188 1.00 0.00 C ATOM 325 O ASN A 24 -2.280 0.197 4.580 1.00 0.00 O ATOM 326 CB ASN A 24 -4.755 -1.981 5.500 1.00 0.00 C ATOM 327 CG ASN A 24 -5.689 -1.946 6.695 1.00 0.00 C ATOM 328 OD1 ASN A 24 -6.838 -2.378 6.611 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.197 -1.428 7.815 1.00 0.00 N ATOM 0 H ASN A 24 -6.414 -0.880 4.029 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.521 0.146 5.697 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.169 -2.642 4.738 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.797 -2.404 5.803 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.778 -1.377 8.652 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.238 -1.082 7.838 1.00 0.00 H new ATOM 336 N LEU A 25 -3.039 -1.358 3.142 1.00 0.00 N ATOM 337 CA LEU A 25 -1.798 -1.413 2.376 1.00 0.00 C ATOM 338 C LEU A 25 -1.384 -0.021 1.911 1.00 0.00 C ATOM 339 O LEU A 25 -0.271 0.431 2.181 1.00 0.00 O ATOM 340 CB LEU A 25 -1.961 -2.339 1.169 1.00 0.00 C ATOM 341 CG LEU A 25 -0.745 -2.465 0.251 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.529 -2.611 1.069 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.911 -3.645 -0.695 1.00 0.00 C ATOM 0 H LEU A 25 -3.771 -1.983 2.805 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.016 -1.807 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.222 -3.333 1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.804 -1.985 0.576 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.668 -1.555 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.384 -2.699 0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.656 -1.735 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.462 -3.504 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.036 -3.719 -1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.014 -4.563 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.802 -3.499 -1.306 1.00 0.00 H new ATOM 355 N LYS A 26 -2.287 0.657 1.210 1.00 0.00 N ATOM 356 CA LYS A 26 -2.018 2.000 0.710 1.00 0.00 C ATOM 357 C LYS A 26 -1.236 2.816 1.734 1.00 0.00 C ATOM 358 O LYS A 26 -0.252 3.473 1.397 1.00 0.00 O ATOM 359 CB LYS A 26 -3.330 2.711 0.369 1.00 0.00 C ATOM 360 CG LYS A 26 -3.137 4.005 -0.403 1.00 0.00 C ATOM 361 CD LYS A 26 -2.928 5.186 0.531 1.00 0.00 C ATOM 362 CE LYS A 26 -4.248 5.691 1.094 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.605 5.008 2.368 1.00 0.00 N ATOM 0 H LYS A 26 -3.212 0.298 0.975 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.415 1.910 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.957 2.038 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.868 2.925 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.278 3.909 -1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.008 4.188 -1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.271 4.892 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.428 5.992 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.183 6.766 1.264 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.040 5.531 0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.056 5.688 3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.264 4.228 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.744 4.630 2.812 1.00 0.00 H new ATOM 377 N ALA A 27 -1.680 2.768 2.986 1.00 0.00 N ATOM 378 CA ALA A 27 -1.019 3.500 4.059 1.00 0.00 C ATOM 379 C ALA A 27 0.344 2.896 4.377 1.00 0.00 C ATOM 380 O ALA A 27 1.301 3.615 4.668 1.00 0.00 O ATOM 381 CB ALA A 27 -1.895 3.516 5.303 1.00 0.00 C ATOM 0 H ALA A 27 -2.494 2.230 3.282 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.863 4.525 3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.390 4.066 6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.844 4.000 5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.080 2.493 5.631 1.00 0.00 H new ATOM 387 N HIS A 28 0.427 1.570 4.321 1.00 0.00 N ATOM 388 CA HIS A 28 1.674 0.869 4.604 1.00 0.00 C ATOM 389 C HIS A 28 2.750 1.244 3.590 1.00 0.00 C ATOM 390 O HIS A 28 3.874 1.583 3.960 1.00 0.00 O ATOM 391 CB HIS A 28 1.448 -0.643 4.590 1.00 0.00 C ATOM 392 CG HIS A 28 2.673 -1.428 4.233 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.547 -1.929 5.175 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.168 -1.799 3.029 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.526 -2.573 4.566 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.320 -2.509 3.263 1.00 0.00 N ATOM 0 H HIS A 28 -0.355 0.960 4.082 1.00 0.00 H new ATOM 0 HA HIS A 28 2.014 1.169 5.595 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.097 -0.959 5.573 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.656 -0.877 3.879 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.452 -1.819 6.185 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.737 -1.578 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.354 -3.068 5.051 1.00 0.00 H new ATOM 404 N MET A 29 2.398 1.181 2.310 1.00 0.00 N ATOM 405 CA MET A 29 3.334 1.515 1.243 1.00 0.00 C ATOM 406 C MET A 29 3.986 2.871 1.495 1.00 0.00 C ATOM 407 O MET A 29 5.197 3.025 1.347 1.00 0.00 O ATOM 408 CB MET A 29 2.617 1.525 -0.109 1.00 0.00 C ATOM 409 CG MET A 29 2.068 0.167 -0.516 1.00 0.00 C ATOM 410 SD MET A 29 3.330 -1.122 -0.511 1.00 0.00 S ATOM 411 CE MET A 29 4.434 -0.520 -1.786 1.00 0.00 C ATOM 0 H MET A 29 1.472 0.902 1.987 1.00 0.00 H new ATOM 0 HA MET A 29 4.114 0.754 1.228 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.797 2.243 -0.071 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.310 1.872 -0.876 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.264 -0.114 0.164 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.632 0.239 -1.512 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.133 -1.309 -2.064 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.854 -0.225 -2.660 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.988 0.340 -1.411 1.00 0.00 H new ATOM 421 N ASN A 30 3.173 3.851 1.878 1.00 0.00 N ATOM 422 CA ASN A 30 3.672 5.194 2.151 1.00 0.00 C ATOM 423 C ASN A 30 4.857 5.150 3.110 1.00 0.00 C ATOM 424 O ASN A 30 5.826 5.892 2.950 1.00 0.00 O ATOM 425 CB ASN A 30 2.558 6.064 2.737 1.00 0.00 C ATOM 426 CG ASN A 30 1.747 6.766 1.664 1.00 0.00 C ATOM 427 OD1 ASN A 30 1.788 7.990 1.540 1.00 0.00 O ATOM 428 ND2 ASN A 30 1.004 5.990 0.883 1.00 0.00 N ATOM 0 H ASN A 30 2.167 3.740 2.006 1.00 0.00 H new ATOM 0 HA ASN A 30 4.007 5.629 1.209 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.896 5.444 3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.994 6.808 3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.436 6.405 0.144 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.001 4.980 1.022 1.00 0.00 H new ATOM 435 N ARG A 31 4.771 4.276 4.108 1.00 0.00 N ATOM 436 CA ARG A 31 5.836 4.136 5.094 1.00 0.00 C ATOM 437 C ARG A 31 7.173 3.854 4.414 1.00 0.00 C ATOM 438 O ARG A 31 8.173 4.519 4.689 1.00 0.00 O ATOM 439 CB ARG A 31 5.505 3.011 6.077 1.00 0.00 C ATOM 440 CG ARG A 31 4.259 3.275 6.907 1.00 0.00 C ATOM 441 CD ARG A 31 3.780 2.014 7.609 1.00 0.00 C ATOM 442 NE ARG A 31 4.438 1.823 8.899 1.00 0.00 N ATOM 443 CZ ARG A 31 4.078 2.458 10.008 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.072 3.321 9.985 1.00 0.00 N ATOM 445 NH2 ARG A 31 4.725 2.231 11.144 1.00 0.00 N ATOM 0 H ARG A 31 3.975 3.655 4.255 1.00 0.00 H new ATOM 0 HA ARG A 31 5.917 5.076 5.641 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.372 2.082 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.353 2.863 6.746 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.470 4.047 7.647 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.467 3.658 6.264 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.701 2.069 7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.971 1.150 6.973 1.00 0.00 H new ATOM 0 HE ARG A 31 5.216 1.166 8.951 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.572 3.499 9.114 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.798 3.807 10.839 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.500 1.568 11.166 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.448 2.719 11.995 1.00 0.00 H new ATOM 459 N HIS A 32 7.183 2.865 3.526 1.00 0.00 N ATOM 460 CA HIS A 32 8.397 2.496 2.807 1.00 0.00 C ATOM 461 C HIS A 32 9.102 3.733 2.260 1.00 0.00 C ATOM 462 O HIS A 32 10.324 3.853 2.348 1.00 0.00 O ATOM 463 CB HIS A 32 8.066 1.535 1.664 1.00 0.00 C ATOM 464 CG HIS A 32 7.937 0.108 2.099 1.00 0.00 C ATOM 465 ND1 HIS A 32 9.001 -0.636 2.563 1.00 0.00 N ATOM 466 CD2 HIS A 32 6.860 -0.711 2.141 1.00 0.00 C ATOM 467 CE1 HIS A 32 8.585 -1.852 2.869 1.00 0.00 C ATOM 468 NE2 HIS A 32 7.289 -1.923 2.623 1.00 0.00 N ATOM 0 H HIS A 32 6.365 2.305 3.287 1.00 0.00 H new ATOM 0 HA HIS A 32 9.067 1.998 3.507 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.133 1.849 1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.844 1.606 0.904 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.960 -0.300 2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.851 -0.458 1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.200 -2.652 3.255 1.00 0.00 H new ATOM 476 N SER A 33 8.324 4.649 1.693 1.00 0.00 N ATOM 477 CA SER A 33 8.874 5.875 1.127 1.00 0.00 C ATOM 478 C SER A 33 10.049 6.379 1.960 1.00 0.00 C ATOM 479 O SER A 33 11.169 6.507 1.464 1.00 0.00 O ATOM 480 CB SER A 33 7.793 6.954 1.044 1.00 0.00 C ATOM 481 OG SER A 33 8.064 7.869 -0.004 1.00 0.00 O ATOM 0 H SER A 33 7.311 4.565 1.613 1.00 0.00 H new ATOM 0 HA SER A 33 9.233 5.652 0.122 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.821 6.488 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.735 7.489 1.992 1.00 0.00 H new ATOM 0 HG SER A 33 7.358 8.547 -0.037 1.00 0.00 H new ATOM 487 N THR A 34 9.784 6.665 3.231 1.00 0.00 N ATOM 488 CA THR A 34 10.817 7.156 4.135 1.00 0.00 C ATOM 489 C THR A 34 11.785 6.043 4.521 1.00 0.00 C ATOM 490 O THR A 34 11.444 5.156 5.303 1.00 0.00 O ATOM 491 CB THR A 34 10.205 7.755 5.415 1.00 0.00 C ATOM 492 OG1 THR A 34 9.341 6.799 6.039 1.00 0.00 O ATOM 493 CG2 THR A 34 9.424 9.022 5.100 1.00 0.00 C ATOM 0 H THR A 34 8.863 6.565 3.658 1.00 0.00 H new ATOM 0 HA THR A 34 11.359 7.936 3.601 1.00 0.00 H new ATOM 0 HB THR A 34 11.018 8.008 6.096 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.789 5.928 6.075 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.001 9.427 6.019 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.091 9.759 4.652 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.619 8.790 4.402 1.00 0.00 H new ATOM 501 N GLU A 35 12.992 6.096 3.967 1.00 0.00 N ATOM 502 CA GLU A 35 14.009 5.091 4.254 1.00 0.00 C ATOM 503 C GLU A 35 15.026 5.618 5.262 1.00 0.00 C ATOM 504 O GLU A 35 15.739 6.586 4.994 1.00 0.00 O ATOM 505 CB GLU A 35 14.721 4.671 2.967 1.00 0.00 C ATOM 506 CG GLU A 35 14.011 3.558 2.214 1.00 0.00 C ATOM 507 CD GLU A 35 14.889 2.918 1.156 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.559 3.664 0.412 1.00 0.00 O ATOM 509 OE2 GLU A 35 14.905 1.672 1.072 1.00 0.00 O ATOM 0 H GLU A 35 13.290 6.824 3.317 1.00 0.00 H new ATOM 0 HA GLU A 35 13.512 4.222 4.686 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.814 5.538 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.732 4.346 3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.686 2.795 2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.113 3.958 1.743 1.00 0.00 H new ATOM 516 N LYS A 36 15.087 4.976 6.424 1.00 0.00 N ATOM 517 CA LYS A 36 16.016 5.378 7.473 1.00 0.00 C ATOM 518 C LYS A 36 17.355 4.666 7.316 1.00 0.00 C ATOM 519 O LYS A 36 18.375 5.199 7.751 1.00 0.00 O ATOM 520 CB LYS A 36 15.423 5.074 8.851 1.00 0.00 C ATOM 521 CG LYS A 36 15.589 3.626 9.279 1.00 0.00 C ATOM 522 CD LYS A 36 14.623 2.714 8.542 1.00 0.00 C ATOM 523 CE LYS A 36 15.245 2.154 7.271 1.00 0.00 C ATOM 524 NZ LYS A 36 14.210 1.746 6.281 1.00 0.00 N ATOM 0 H LYS A 36 14.503 4.174 6.663 1.00 0.00 H new ATOM 0 HA LYS A 36 16.183 6.451 7.384 1.00 0.00 H new ATOM 0 HB2 LYS A 36 15.896 5.719 9.591 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.362 5.322 8.843 1.00 0.00 H new ATOM 0 HG2 LYS A 36 16.613 3.304 9.088 1.00 0.00 H new ATOM 0 HG3 LYS A 36 15.423 3.542 10.353 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.326 1.893 9.195 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.717 3.267 8.292 1.00 0.00 H new ATOM 0 HE2 LYS A 36 15.898 2.904 6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.869 1.295 7.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.369 0.758 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 13.266 1.836 6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.271 2.359 5.443 1.00 0.00 H new TER 538 LYS A 36 HETATM 539 ZN ZN A 181 6.005 -3.318 2.337 1.00 0.00 ZN