USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 296 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0831 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 49:sc= 0.511 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.15) USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= -0.225 (180deg=-1.01) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -45:sc= 0.74 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0741 USER MOD Single : A 39 LYS NZ :NH3+ 154:sc= -0.702 (180deg=-1.86!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00319 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.747 -20.193 -12.243 1.00 0.00 N ATOM 2 CA GLY A 1 -25.591 -19.067 -11.891 1.00 0.00 C ATOM 3 C GLY A 1 -25.655 -18.024 -12.989 1.00 0.00 C ATOM 4 O GLY A 1 -25.265 -18.286 -14.127 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.235 -21.080 -12.005 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.546 -20.171 -13.263 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.854 -20.136 -11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.598 -19.425 -11.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.214 -18.606 -10.978 1.00 0.00 H new ATOM 8 N SER A 2 -26.148 -16.838 -12.648 1.00 0.00 N ATOM 9 CA SER A 2 -26.266 -15.753 -13.615 1.00 0.00 C ATOM 10 C SER A 2 -24.948 -14.995 -13.746 1.00 0.00 C ATOM 11 O SER A 2 -24.098 -15.049 -12.858 1.00 0.00 O ATOM 12 CB SER A 2 -27.381 -14.791 -13.200 1.00 0.00 C ATOM 13 OG SER A 2 -28.658 -15.365 -13.420 1.00 0.00 O ATOM 0 H SER A 2 -26.472 -16.604 -11.710 1.00 0.00 H new ATOM 0 HA SER A 2 -26.512 -16.188 -14.583 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.271 -14.534 -12.146 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.294 -13.863 -13.765 1.00 0.00 H new ATOM 0 HG SER A 2 -29.353 -14.731 -13.145 1.00 0.00 H new ATOM 19 N SER A 3 -24.786 -14.290 -14.861 1.00 0.00 N ATOM 20 CA SER A 3 -23.571 -13.525 -15.112 1.00 0.00 C ATOM 21 C SER A 3 -23.474 -12.334 -14.162 1.00 0.00 C ATOM 22 O SER A 3 -23.882 -11.223 -14.498 1.00 0.00 O ATOM 23 CB SER A 3 -23.539 -13.039 -16.562 1.00 0.00 C ATOM 24 OG SER A 3 -24.704 -12.297 -16.878 1.00 0.00 O ATOM 0 H SER A 3 -25.481 -14.233 -15.605 1.00 0.00 H new ATOM 0 HA SER A 3 -22.716 -14.179 -14.937 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.656 -12.420 -16.722 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.455 -13.894 -17.233 1.00 0.00 H new ATOM 0 HG SER A 3 -24.863 -11.626 -16.182 1.00 0.00 H new ATOM 30 N GLY A 4 -22.928 -12.575 -12.974 1.00 0.00 N ATOM 31 CA GLY A 4 -22.787 -11.515 -11.994 1.00 0.00 C ATOM 32 C GLY A 4 -21.624 -10.592 -12.302 1.00 0.00 C ATOM 33 O GLY A 4 -20.807 -10.882 -13.175 1.00 0.00 O ATOM 0 H GLY A 4 -22.581 -13.486 -12.673 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.708 -10.934 -11.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.647 -11.954 -11.006 1.00 0.00 H new ATOM 37 N SER A 5 -21.551 -9.476 -11.584 1.00 0.00 N ATOM 38 CA SER A 5 -20.483 -8.504 -11.789 1.00 0.00 C ATOM 39 C SER A 5 -19.224 -8.912 -11.029 1.00 0.00 C ATOM 40 O SER A 5 -18.119 -8.871 -11.569 1.00 0.00 O ATOM 41 CB SER A 5 -20.936 -7.114 -11.339 1.00 0.00 C ATOM 42 OG SER A 5 -21.551 -6.409 -12.403 1.00 0.00 O ATOM 0 H SER A 5 -22.218 -9.222 -10.855 1.00 0.00 H new ATOM 0 HA SER A 5 -20.251 -8.475 -12.854 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.635 -7.207 -10.508 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.079 -6.550 -10.972 1.00 0.00 H new ATOM 0 HG SER A 5 -21.833 -5.524 -12.089 1.00 0.00 H new ATOM 48 N SER A 6 -19.401 -9.305 -9.771 1.00 0.00 N ATOM 49 CA SER A 6 -18.280 -9.716 -8.934 1.00 0.00 C ATOM 50 C SER A 6 -18.306 -11.223 -8.695 1.00 0.00 C ATOM 51 O SER A 6 -19.328 -11.878 -8.896 1.00 0.00 O ATOM 52 CB SER A 6 -18.316 -8.975 -7.597 1.00 0.00 C ATOM 53 OG SER A 6 -19.364 -9.458 -6.774 1.00 0.00 O ATOM 0 H SER A 6 -20.310 -9.347 -9.310 1.00 0.00 H new ATOM 0 HA SER A 6 -17.357 -9.464 -9.455 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.362 -9.096 -7.085 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.450 -7.908 -7.773 1.00 0.00 H new ATOM 0 HG SER A 6 -19.365 -8.969 -5.925 1.00 0.00 H new ATOM 59 N GLY A 7 -17.171 -11.767 -8.263 1.00 0.00 N ATOM 60 CA GLY A 7 -17.084 -13.192 -8.003 1.00 0.00 C ATOM 61 C GLY A 7 -15.798 -13.574 -7.297 1.00 0.00 C ATOM 62 O GLY A 7 -15.825 -14.072 -6.171 1.00 0.00 O ATOM 0 H GLY A 7 -16.311 -11.246 -8.089 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.934 -13.500 -7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.153 -13.735 -8.945 1.00 0.00 H new ATOM 66 N SER A 8 -14.670 -13.343 -7.959 1.00 0.00 N ATOM 67 CA SER A 8 -13.368 -13.672 -7.390 1.00 0.00 C ATOM 68 C SER A 8 -12.381 -12.527 -7.594 1.00 0.00 C ATOM 69 O SER A 8 -12.518 -11.732 -8.523 1.00 0.00 O ATOM 70 CB SER A 8 -12.820 -14.953 -8.023 1.00 0.00 C ATOM 71 OG SER A 8 -11.904 -15.599 -7.155 1.00 0.00 O ATOM 0 H SER A 8 -14.631 -12.929 -8.890 1.00 0.00 H new ATOM 0 HA SER A 8 -13.496 -13.831 -6.319 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.643 -15.628 -8.256 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.327 -14.715 -8.965 1.00 0.00 H new ATOM 0 HG SER A 8 -11.569 -16.415 -7.581 1.00 0.00 H new ATOM 77 N GLY A 9 -11.383 -12.451 -6.719 1.00 0.00 N ATOM 78 CA GLY A 9 -10.386 -11.401 -6.819 1.00 0.00 C ATOM 79 C GLY A 9 -10.259 -10.598 -5.540 1.00 0.00 C ATOM 80 O GLY A 9 -10.650 -9.433 -5.489 1.00 0.00 O ATOM 0 H GLY A 9 -11.247 -13.098 -5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.420 -11.843 -7.064 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.648 -10.733 -7.639 1.00 0.00 H new ATOM 84 N GLU A 10 -9.711 -11.224 -4.502 1.00 0.00 N ATOM 85 CA GLU A 10 -9.536 -10.560 -3.216 1.00 0.00 C ATOM 86 C GLU A 10 -8.754 -9.259 -3.377 1.00 0.00 C ATOM 87 O GLU A 10 -9.220 -8.189 -2.986 1.00 0.00 O ATOM 88 CB GLU A 10 -8.813 -11.484 -2.234 1.00 0.00 C ATOM 89 CG GLU A 10 -9.725 -12.508 -1.578 1.00 0.00 C ATOM 90 CD GLU A 10 -10.336 -13.470 -2.578 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.572 -14.093 -3.344 1.00 0.00 O ATOM 92 OE2 GLU A 10 -11.578 -13.600 -2.594 1.00 0.00 O ATOM 0 H GLU A 10 -9.381 -12.189 -4.527 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.524 -10.323 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.014 -12.006 -2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.342 -10.880 -1.459 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.158 -13.072 -0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.522 -11.990 -1.044 1.00 0.00 H new ATOM 99 N LYS A 11 -7.562 -9.361 -3.955 1.00 0.00 N ATOM 100 CA LYS A 11 -6.713 -8.194 -4.169 1.00 0.00 C ATOM 101 C LYS A 11 -6.176 -8.168 -5.597 1.00 0.00 C ATOM 102 O LYS A 11 -5.040 -8.560 -5.865 1.00 0.00 O ATOM 103 CB LYS A 11 -5.550 -8.195 -3.175 1.00 0.00 C ATOM 104 CG LYS A 11 -5.911 -7.620 -1.816 1.00 0.00 C ATOM 105 CD LYS A 11 -6.425 -8.696 -0.874 1.00 0.00 C ATOM 106 CE LYS A 11 -6.922 -8.100 0.434 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.975 -8.944 1.063 1.00 0.00 N ATOM 0 H LYS A 11 -7.162 -10.240 -4.284 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.317 -7.301 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.195 -9.217 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.724 -7.622 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.035 -7.140 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.671 -6.848 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.234 -9.246 -1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.629 -9.413 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.085 -7.989 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.318 -7.101 0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.288 -8.504 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.784 -9.029 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.590 -9.889 1.262 1.00 0.00 H new ATOM 121 N PRO A 12 -7.009 -7.693 -6.535 1.00 0.00 N ATOM 122 CA PRO A 12 -6.637 -7.601 -7.950 1.00 0.00 C ATOM 123 C PRO A 12 -5.582 -6.530 -8.204 1.00 0.00 C ATOM 124 O PRO A 12 -5.178 -6.302 -9.345 1.00 0.00 O ATOM 125 CB PRO A 12 -7.953 -7.230 -8.638 1.00 0.00 C ATOM 126 CG PRO A 12 -8.753 -6.547 -7.583 1.00 0.00 C ATOM 127 CD PRO A 12 -8.376 -7.207 -6.286 1.00 0.00 C ATOM 0 HA PRO A 12 -6.194 -8.527 -8.317 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.782 -6.574 -9.492 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.467 -8.115 -9.013 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.533 -5.480 -7.556 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.821 -6.648 -7.776 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.407 -6.504 -5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.054 -8.024 -6.039 1.00 0.00 H new ATOM 135 N TYR A 13 -5.140 -5.877 -7.136 1.00 0.00 N ATOM 136 CA TYR A 13 -4.132 -4.828 -7.245 1.00 0.00 C ATOM 137 C TYR A 13 -2.811 -5.276 -6.628 1.00 0.00 C ATOM 138 O TYR A 13 -2.747 -5.612 -5.446 1.00 0.00 O ATOM 139 CB TYR A 13 -4.620 -3.550 -6.560 1.00 0.00 C ATOM 140 CG TYR A 13 -5.935 -3.037 -7.102 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.145 -3.516 -6.616 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.967 -2.072 -8.102 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.348 -3.050 -7.109 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.166 -1.599 -8.600 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.353 -2.091 -8.101 1.00 0.00 C ATOM 146 OH TYR A 13 -9.550 -1.624 -8.594 1.00 0.00 O ATOM 0 H TYR A 13 -5.463 -6.055 -6.185 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.968 -4.625 -8.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.726 -3.738 -5.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.862 -2.775 -6.674 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.145 -4.266 -5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.039 -1.685 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.280 -3.434 -6.720 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.173 -0.848 -9.376 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.379 -0.952 -9.286 1.00 0.00 H new ATOM 156 N GLY A 14 -1.757 -5.277 -7.438 1.00 0.00 N ATOM 157 CA GLY A 14 -0.450 -5.685 -6.956 1.00 0.00 C ATOM 158 C GLY A 14 0.590 -4.593 -7.106 1.00 0.00 C ATOM 159 O GLY A 14 0.670 -3.940 -8.148 1.00 0.00 O ATOM 0 H GLY A 14 -1.785 -5.002 -8.420 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.526 -5.969 -5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.125 -6.570 -7.503 1.00 0.00 H new ATOM 163 N CYS A 15 1.389 -4.391 -6.064 1.00 0.00 N ATOM 164 CA CYS A 15 2.428 -3.369 -6.083 1.00 0.00 C ATOM 165 C CYS A 15 3.646 -3.846 -6.868 1.00 0.00 C ATOM 166 O CYS A 15 4.483 -4.583 -6.348 1.00 0.00 O ATOM 167 CB CYS A 15 2.839 -3.004 -4.655 1.00 0.00 C ATOM 168 SG CYS A 15 3.797 -1.459 -4.529 1.00 0.00 S ATOM 0 H CYS A 15 1.337 -4.922 -5.195 1.00 0.00 H new ATOM 0 HA CYS A 15 2.024 -2.485 -6.575 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.942 -2.914 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.429 -3.820 -4.238 1.00 0.00 H new ATOM 173 N ASN A 16 3.738 -3.420 -8.124 1.00 0.00 N ATOM 174 CA ASN A 16 4.853 -3.804 -8.982 1.00 0.00 C ATOM 175 C ASN A 16 6.186 -3.421 -8.345 1.00 0.00 C ATOM 176 O ASN A 16 7.209 -4.057 -8.595 1.00 0.00 O ATOM 177 CB ASN A 16 4.720 -3.139 -10.354 1.00 0.00 C ATOM 178 CG ASN A 16 5.977 -3.284 -11.190 1.00 0.00 C ATOM 179 OD1 ASN A 16 6.302 -4.375 -11.659 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.692 -2.181 -11.379 1.00 0.00 N ATOM 0 H ASN A 16 3.054 -2.809 -8.570 1.00 0.00 H new ATOM 0 HA ASN A 16 4.828 -4.887 -9.107 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.878 -3.580 -10.888 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.495 -2.081 -10.222 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.548 -2.217 -11.932 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.385 -1.298 -10.971 1.00 0.00 H new ATOM 187 N GLU A 17 6.164 -2.378 -7.521 1.00 0.00 N ATOM 188 CA GLU A 17 7.371 -1.911 -6.849 1.00 0.00 C ATOM 189 C GLU A 17 7.952 -3.002 -5.955 1.00 0.00 C ATOM 190 O GLU A 17 9.052 -3.500 -6.198 1.00 0.00 O ATOM 191 CB GLU A 17 7.068 -0.662 -6.018 1.00 0.00 C ATOM 192 CG GLU A 17 6.872 0.592 -6.854 1.00 0.00 C ATOM 193 CD GLU A 17 8.150 1.045 -7.534 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.240 0.786 -6.983 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.058 1.658 -8.618 1.00 0.00 O ATOM 0 H GLU A 17 5.325 -1.841 -7.303 1.00 0.00 H new ATOM 0 HA GLU A 17 8.108 -1.660 -7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.170 -0.838 -5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.885 -0.496 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.109 0.405 -7.610 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.500 1.394 -6.217 1.00 0.00 H new ATOM 202 N CYS A 18 7.206 -3.368 -4.918 1.00 0.00 N ATOM 203 CA CYS A 18 7.646 -4.399 -3.985 1.00 0.00 C ATOM 204 C CYS A 18 6.889 -5.703 -4.218 1.00 0.00 C ATOM 205 O CYS A 18 7.482 -6.780 -4.250 1.00 0.00 O ATOM 206 CB CYS A 18 7.444 -3.930 -2.542 1.00 0.00 C ATOM 207 SG CYS A 18 5.707 -3.597 -2.105 1.00 0.00 S ATOM 0 H CYS A 18 6.294 -2.966 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 18 8.707 -4.580 -4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.839 -4.689 -1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.028 -3.024 -2.380 1.00 0.00 H new ATOM 212 N GLY A 19 5.573 -5.596 -4.382 1.00 0.00 N ATOM 213 CA GLY A 19 4.756 -6.773 -4.610 1.00 0.00 C ATOM 214 C GLY A 19 3.471 -6.752 -3.807 1.00 0.00 C ATOM 215 O GLY A 19 2.451 -7.290 -4.238 1.00 0.00 O ATOM 0 H GLY A 19 5.059 -4.715 -4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.517 -6.845 -5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.328 -7.664 -4.351 1.00 0.00 H new ATOM 219 N LYS A 20 3.518 -6.129 -2.634 1.00 0.00 N ATOM 220 CA LYS A 20 2.350 -6.039 -1.767 1.00 0.00 C ATOM 221 C LYS A 20 1.095 -5.728 -2.576 1.00 0.00 C ATOM 222 O LYS A 20 1.085 -4.812 -3.399 1.00 0.00 O ATOM 223 CB LYS A 20 2.562 -4.963 -0.701 1.00 0.00 C ATOM 224 CG LYS A 20 3.392 -5.432 0.481 1.00 0.00 C ATOM 225 CD LYS A 20 3.294 -4.467 1.651 1.00 0.00 C ATOM 226 CE LYS A 20 2.034 -4.708 2.468 1.00 0.00 C ATOM 227 NZ LYS A 20 1.633 -3.499 3.239 1.00 0.00 N ATOM 0 H LYS A 20 4.354 -5.678 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 20 2.216 -7.004 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.050 -4.102 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.591 -4.624 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.055 -6.420 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.434 -5.532 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.170 -4.578 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.298 -3.442 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.221 -5.001 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.200 -5.538 3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.770 -3.704 3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.398 -3.234 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.450 -2.713 2.582 1.00 0.00 H new ATOM 241 N THR A 21 0.036 -6.496 -2.337 1.00 0.00 N ATOM 242 CA THR A 21 -1.224 -6.302 -3.043 1.00 0.00 C ATOM 243 C THR A 21 -2.256 -5.621 -2.150 1.00 0.00 C ATOM 244 O THR A 21 -2.101 -5.576 -0.929 1.00 0.00 O ATOM 245 CB THR A 21 -1.799 -7.640 -3.544 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.923 -8.559 -2.454 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.910 -8.240 -4.623 1.00 0.00 C ATOM 0 H THR A 21 0.027 -7.258 -1.659 1.00 0.00 H new ATOM 0 HA THR A 21 -1.011 -5.663 -3.900 1.00 0.00 H new ATOM 0 HB THR A 21 -2.784 -7.450 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.291 -9.406 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.336 -9.184 -4.962 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.843 -7.550 -5.464 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.086 -8.416 -4.217 1.00 0.00 H new ATOM 255 N PHE A 22 -3.308 -5.093 -2.765 1.00 0.00 N ATOM 256 CA PHE A 22 -4.366 -4.415 -2.026 1.00 0.00 C ATOM 257 C PHE A 22 -5.734 -4.726 -2.624 1.00 0.00 C ATOM 258 O PHE A 22 -5.837 -5.184 -3.762 1.00 0.00 O ATOM 259 CB PHE A 22 -4.129 -2.903 -2.027 1.00 0.00 C ATOM 260 CG PHE A 22 -2.852 -2.496 -1.348 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.630 -2.674 -1.977 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.874 -1.935 -0.081 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.454 -2.301 -1.355 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.701 -1.560 0.546 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.489 -1.742 -0.092 1.00 0.00 C ATOM 0 H PHE A 22 -3.451 -5.122 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.347 -4.779 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.113 -2.546 -3.057 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.967 -2.412 -1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.597 -3.109 -2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.819 -1.789 0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.492 -2.446 -1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.732 -1.125 1.534 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.429 -1.448 0.395 1.00 0.00 H new ATOM 275 N SER A 23 -6.784 -4.476 -1.847 1.00 0.00 N ATOM 276 CA SER A 23 -8.147 -4.734 -2.298 1.00 0.00 C ATOM 277 C SER A 23 -8.568 -3.724 -3.361 1.00 0.00 C ATOM 278 O SER A 23 -9.185 -4.083 -4.363 1.00 0.00 O ATOM 279 CB SER A 23 -9.116 -4.681 -1.115 1.00 0.00 C ATOM 280 OG SER A 23 -9.052 -3.427 -0.459 1.00 0.00 O ATOM 0 H SER A 23 -6.717 -4.095 -0.903 1.00 0.00 H new ATOM 0 HA SER A 23 -8.176 -5.731 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.133 -4.860 -1.465 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.877 -5.477 -0.409 1.00 0.00 H new ATOM 0 HG SER A 23 -9.682 -3.418 0.292 1.00 0.00 H new ATOM 286 N GLN A 24 -8.229 -2.459 -3.133 1.00 0.00 N ATOM 287 CA GLN A 24 -8.573 -1.396 -4.070 1.00 0.00 C ATOM 288 C GLN A 24 -7.349 -0.548 -4.404 1.00 0.00 C ATOM 289 O GLN A 24 -6.334 -0.603 -3.709 1.00 0.00 O ATOM 290 CB GLN A 24 -9.677 -0.512 -3.489 1.00 0.00 C ATOM 291 CG GLN A 24 -9.257 0.243 -2.239 1.00 0.00 C ATOM 292 CD GLN A 24 -10.437 0.643 -1.375 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.110 1.638 -1.644 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.695 -0.133 -0.328 1.00 0.00 N ATOM 0 H GLN A 24 -7.717 -2.146 -2.308 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.934 -1.859 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.994 0.204 -4.247 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.542 -1.132 -3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.578 -0.378 -1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.703 1.136 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.112 -0.949 -0.142 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.477 0.087 0.289 1.00 0.00 H new ATOM 303 N LYS A 25 -7.452 0.235 -5.473 1.00 0.00 N ATOM 304 CA LYS A 25 -6.355 1.095 -5.899 1.00 0.00 C ATOM 305 C LYS A 25 -6.222 2.304 -4.978 1.00 0.00 C ATOM 306 O LYS A 25 -5.114 2.720 -4.642 1.00 0.00 O ATOM 307 CB LYS A 25 -6.576 1.561 -7.340 1.00 0.00 C ATOM 308 CG LYS A 25 -5.714 2.748 -7.735 1.00 0.00 C ATOM 309 CD LYS A 25 -5.542 2.835 -9.242 1.00 0.00 C ATOM 310 CE LYS A 25 -4.324 2.054 -9.710 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.632 0.610 -9.904 1.00 0.00 N ATOM 0 H LYS A 25 -8.284 0.291 -6.060 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.432 0.517 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.370 0.732 -8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.625 1.825 -7.470 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.168 3.668 -7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.736 2.663 -7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.434 2.448 -9.734 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.442 3.879 -9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.959 2.477 -10.646 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.522 2.159 -8.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.124 0.256 -10.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.333 0.075 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.655 0.489 -10.045 1.00 0.00 H new ATOM 325 N SER A 26 -7.358 2.862 -4.573 1.00 0.00 N ATOM 326 CA SER A 26 -7.368 4.024 -3.692 1.00 0.00 C ATOM 327 C SER A 26 -6.335 3.871 -2.580 1.00 0.00 C ATOM 328 O SER A 26 -5.705 4.845 -2.166 1.00 0.00 O ATOM 329 CB SER A 26 -8.760 4.221 -3.088 1.00 0.00 C ATOM 330 OG SER A 26 -9.673 4.706 -4.057 1.00 0.00 O ATOM 0 H SER A 26 -8.284 2.528 -4.841 1.00 0.00 H new ATOM 0 HA SER A 26 -7.110 4.901 -4.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.122 3.275 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.703 4.922 -2.255 1.00 0.00 H new ATOM 0 HG SER A 26 -10.555 4.822 -3.646 1.00 0.00 H new ATOM 336 N ILE A 27 -6.167 2.643 -2.102 1.00 0.00 N ATOM 337 CA ILE A 27 -5.210 2.362 -1.039 1.00 0.00 C ATOM 338 C ILE A 27 -3.808 2.155 -1.602 1.00 0.00 C ATOM 339 O ILE A 27 -2.872 2.871 -1.245 1.00 0.00 O ATOM 340 CB ILE A 27 -5.616 1.116 -0.231 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.087 1.206 0.184 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.724 0.963 0.992 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.614 -0.060 0.821 1.00 0.00 C ATOM 0 H ILE A 27 -6.681 1.827 -2.434 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.209 3.229 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.489 0.236 -0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.209 2.033 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.690 1.440 -0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.024 0.078 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.687 0.857 0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.822 1.844 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.662 0.077 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.525 -0.886 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.036 -0.284 1.718 1.00 0.00 H new ATOM 355 N LEU A 28 -3.671 1.171 -2.484 1.00 0.00 N ATOM 356 CA LEU A 28 -2.383 0.870 -3.099 1.00 0.00 C ATOM 357 C LEU A 28 -1.689 2.147 -3.563 1.00 0.00 C ATOM 358 O LEU A 28 -0.462 2.247 -3.526 1.00 0.00 O ATOM 359 CB LEU A 28 -2.571 -0.080 -4.283 1.00 0.00 C ATOM 360 CG LEU A 28 -1.397 -0.178 -5.258 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.190 -0.808 -4.579 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.793 -0.976 -6.492 1.00 0.00 C ATOM 0 H LEU A 28 -4.435 0.568 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.754 0.388 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.778 -1.077 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.454 0.235 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.127 0.830 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.635 -0.870 -5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.108 -0.197 -3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.448 -1.810 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.945 -1.035 -7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.091 -1.982 -6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.627 -0.483 -6.992 1.00 0.00 H new ATOM 374 N SER A 29 -2.481 3.121 -3.997 1.00 0.00 N ATOM 375 CA SER A 29 -1.943 4.392 -4.469 1.00 0.00 C ATOM 376 C SER A 29 -1.073 5.044 -3.399 1.00 0.00 C ATOM 377 O SER A 29 0.091 5.363 -3.639 1.00 0.00 O ATOM 378 CB SER A 29 -3.080 5.336 -4.864 1.00 0.00 C ATOM 379 OG SER A 29 -2.584 6.469 -5.557 1.00 0.00 O ATOM 0 H SER A 29 -3.498 3.055 -4.032 1.00 0.00 H new ATOM 0 HA SER A 29 -1.324 4.194 -5.344 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.796 4.806 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.617 5.658 -3.971 1.00 0.00 H new ATOM 0 HG SER A 29 -3.330 7.056 -5.800 1.00 0.00 H new ATOM 385 N ALA A 30 -1.648 5.240 -2.216 1.00 0.00 N ATOM 386 CA ALA A 30 -0.926 5.853 -1.108 1.00 0.00 C ATOM 387 C ALA A 30 0.293 5.022 -0.721 1.00 0.00 C ATOM 388 O ALA A 30 1.306 5.560 -0.273 1.00 0.00 O ATOM 389 CB ALA A 30 -1.848 6.029 0.089 1.00 0.00 C ATOM 0 H ALA A 30 -2.611 4.983 -2.001 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.577 6.834 -1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.296 6.488 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.685 6.670 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.224 5.056 0.405 1.00 0.00 H new ATOM 395 N HIS A 31 0.188 3.709 -0.896 1.00 0.00 N ATOM 396 CA HIS A 31 1.283 2.804 -0.565 1.00 0.00 C ATOM 397 C HIS A 31 2.436 2.961 -1.552 1.00 0.00 C ATOM 398 O HIS A 31 3.586 2.668 -1.228 1.00 0.00 O ATOM 399 CB HIS A 31 0.793 1.355 -0.562 1.00 0.00 C ATOM 400 CG HIS A 31 1.899 0.348 -0.633 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.562 -0.121 0.482 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.457 -0.281 -1.693 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.481 -0.994 0.110 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.438 -1.109 -1.205 1.00 0.00 N ATOM 0 H HIS A 31 -0.644 3.248 -1.265 1.00 0.00 H new ATOM 0 HA HIS A 31 1.643 3.060 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.210 1.179 0.342 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.122 1.205 -1.408 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.372 0.162 1.443 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.182 -0.155 -2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.153 -1.524 0.769 1.00 0.00 H new ATOM 412 N GLN A 32 2.118 3.425 -2.756 1.00 0.00 N ATOM 413 CA GLN A 32 3.127 3.619 -3.791 1.00 0.00 C ATOM 414 C GLN A 32 3.844 4.953 -3.607 1.00 0.00 C ATOM 415 O GLN A 32 4.937 5.158 -4.135 1.00 0.00 O ATOM 416 CB GLN A 32 2.485 3.558 -5.178 1.00 0.00 C ATOM 417 CG GLN A 32 2.301 2.143 -5.701 1.00 0.00 C ATOM 418 CD GLN A 32 1.929 2.108 -7.170 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.791 1.960 -8.037 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.640 2.244 -7.459 1.00 0.00 N ATOM 0 H GLN A 32 1.170 3.674 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 32 3.860 2.817 -3.704 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.514 4.052 -5.142 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.102 4.119 -5.880 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.223 1.581 -5.550 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.525 1.644 -5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.041 2.364 -6.709 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.331 2.228 -8.431 1.00 0.00 H new ATOM 429 N ARG A 33 3.222 5.855 -2.856 1.00 0.00 N ATOM 430 CA ARG A 33 3.801 7.170 -2.605 1.00 0.00 C ATOM 431 C ARG A 33 5.146 7.045 -1.895 1.00 0.00 C ATOM 432 O ARG A 33 6.043 7.865 -2.092 1.00 0.00 O ATOM 433 CB ARG A 33 2.845 8.018 -1.764 1.00 0.00 C ATOM 434 CG ARG A 33 1.689 8.603 -2.559 1.00 0.00 C ATOM 435 CD ARG A 33 1.120 9.842 -1.886 1.00 0.00 C ATOM 436 NE ARG A 33 1.942 11.024 -2.130 1.00 0.00 N ATOM 437 CZ ARG A 33 1.840 11.778 -3.219 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.956 11.474 -4.159 1.00 0.00 N ATOM 439 NH2 ARG A 33 2.624 12.838 -3.369 1.00 0.00 N ATOM 0 H ARG A 33 2.318 5.700 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 33 3.961 7.659 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.446 7.406 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.405 8.831 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.028 8.857 -3.563 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.905 7.854 -2.667 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.109 10.022 -2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.044 9.669 -0.813 1.00 0.00 H new ATOM 0 HE ARG A 33 2.632 11.285 -1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.352 10.660 -4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.880 12.055 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.306 13.074 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.545 13.416 -4.205 1.00 0.00 H new ATOM 453 N THR A 34 5.279 6.013 -1.068 1.00 0.00 N ATOM 454 CA THR A 34 6.513 5.782 -0.327 1.00 0.00 C ATOM 455 C THR A 34 7.430 4.819 -1.074 1.00 0.00 C ATOM 456 O THR A 34 8.308 4.195 -0.478 1.00 0.00 O ATOM 457 CB THR A 34 6.228 5.217 1.077 1.00 0.00 C ATOM 458 OG1 THR A 34 7.429 5.214 1.857 1.00 0.00 O ATOM 459 CG2 THR A 34 5.672 3.804 0.989 1.00 0.00 C ATOM 0 H THR A 34 4.547 5.324 -0.894 1.00 0.00 H new ATOM 0 HA THR A 34 7.008 6.748 -0.228 1.00 0.00 H new ATOM 0 HB THR A 34 5.485 5.854 1.557 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.170 4.870 1.315 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.479 3.426 1.993 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.743 3.813 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.396 3.159 0.491 1.00 0.00 H new ATOM 467 N HIS A 35 7.221 4.704 -2.382 1.00 0.00 N ATOM 468 CA HIS A 35 8.030 3.818 -3.210 1.00 0.00 C ATOM 469 C HIS A 35 8.823 4.613 -4.242 1.00 0.00 C ATOM 470 O HIS A 35 10.038 4.451 -4.368 1.00 0.00 O ATOM 471 CB HIS A 35 7.142 2.790 -3.913 1.00 0.00 C ATOM 472 CG HIS A 35 6.943 1.532 -3.125 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.983 0.711 -2.742 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.815 0.956 -2.647 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.503 -0.316 -2.064 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.190 -0.191 -1.991 1.00 0.00 N ATOM 0 H HIS A 35 6.498 5.213 -2.891 1.00 0.00 H new ATOM 0 HA HIS A 35 8.733 3.296 -2.561 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.170 3.240 -4.115 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.584 2.539 -4.877 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.969 0.872 -2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.808 1.329 -2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.085 -1.121 -1.641 1.00 0.00 H new ATOM 484 N THR A 36 8.129 5.473 -4.981 1.00 0.00 N ATOM 485 CA THR A 36 8.767 6.292 -6.004 1.00 0.00 C ATOM 486 C THR A 36 8.908 7.738 -5.542 1.00 0.00 C ATOM 487 O THR A 36 8.174 8.194 -4.667 1.00 0.00 O ATOM 488 CB THR A 36 7.975 6.261 -7.324 1.00 0.00 C ATOM 489 OG1 THR A 36 8.640 7.054 -8.314 1.00 0.00 O ATOM 490 CG2 THR A 36 6.560 6.781 -7.118 1.00 0.00 C ATOM 0 H THR A 36 7.124 5.620 -4.890 1.00 0.00 H new ATOM 0 HA THR A 36 9.757 5.870 -6.174 1.00 0.00 H new ATOM 0 HB THR A 36 7.920 5.227 -7.664 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.131 7.027 -9.151 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.020 6.750 -8.064 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.046 6.158 -6.386 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.599 7.808 -6.756 1.00 0.00 H new ATOM 498 N GLY A 37 9.856 8.455 -6.138 1.00 0.00 N ATOM 499 CA GLY A 37 10.074 9.843 -5.774 1.00 0.00 C ATOM 500 C GLY A 37 11.525 10.135 -5.446 1.00 0.00 C ATOM 501 O GLY A 37 12.051 11.186 -5.811 1.00 0.00 O ATOM 0 H GLY A 37 10.476 8.100 -6.866 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.754 10.485 -6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.453 10.092 -4.913 1.00 0.00 H new ATOM 505 N GLU A 38 12.173 9.203 -4.754 1.00 0.00 N ATOM 506 CA GLU A 38 13.571 9.368 -4.375 1.00 0.00 C ATOM 507 C GLU A 38 14.163 8.047 -3.891 1.00 0.00 C ATOM 508 O GLU A 38 13.648 7.426 -2.962 1.00 0.00 O ATOM 509 CB GLU A 38 13.705 10.430 -3.282 1.00 0.00 C ATOM 510 CG GLU A 38 15.134 10.896 -3.057 1.00 0.00 C ATOM 511 CD GLU A 38 15.981 9.857 -2.348 1.00 0.00 C ATOM 512 OE1 GLU A 38 15.758 9.633 -1.139 1.00 0.00 O ATOM 513 OE2 GLU A 38 16.866 9.267 -3.002 1.00 0.00 O ATOM 0 H GLU A 38 11.752 8.327 -4.445 1.00 0.00 H new ATOM 0 HA GLU A 38 14.123 9.693 -5.257 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.089 11.290 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.311 10.029 -2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.589 11.137 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.125 11.814 -2.470 1.00 0.00 H new ATOM 520 N LYS A 39 15.249 7.623 -4.529 1.00 0.00 N ATOM 521 CA LYS A 39 15.913 6.377 -4.165 1.00 0.00 C ATOM 522 C LYS A 39 15.919 6.186 -2.652 1.00 0.00 C ATOM 523 O LYS A 39 16.037 7.139 -1.882 1.00 0.00 O ATOM 524 CB LYS A 39 17.348 6.367 -4.697 1.00 0.00 C ATOM 525 CG LYS A 39 17.437 6.229 -6.207 1.00 0.00 C ATOM 526 CD LYS A 39 18.880 6.156 -6.677 1.00 0.00 C ATOM 527 CE LYS A 39 19.439 7.539 -6.975 1.00 0.00 C ATOM 528 NZ LYS A 39 19.585 8.356 -5.738 1.00 0.00 N ATOM 0 H LYS A 39 15.688 8.124 -5.301 1.00 0.00 H new ATOM 0 HA LYS A 39 15.359 5.553 -4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.845 7.289 -4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.893 5.545 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.905 5.332 -6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.942 7.077 -6.680 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.489 5.673 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.942 5.537 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.409 7.441 -7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.781 8.054 -7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.333 9.066 -5.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.686 8.836 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.839 7.737 -4.941 1.00 0.00 H new ATOM 542 N PRO A 40 15.791 4.924 -2.214 1.00 0.00 N ATOM 543 CA PRO A 40 15.780 4.578 -0.790 1.00 0.00 C ATOM 544 C PRO A 40 17.145 4.770 -0.136 1.00 0.00 C ATOM 545 O PRO A 40 18.056 3.966 -0.333 1.00 0.00 O ATOM 546 CB PRO A 40 15.389 3.098 -0.787 1.00 0.00 C ATOM 547 CG PRO A 40 15.819 2.591 -2.120 1.00 0.00 C ATOM 548 CD PRO A 40 15.646 3.739 -3.076 1.00 0.00 C ATOM 0 HA PRO A 40 15.101 5.213 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.885 2.559 0.020 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.316 2.972 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.856 2.258 -2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.217 1.735 -2.425 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.398 3.722 -3.865 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.671 3.713 -3.563 1.00 0.00 H new ATOM 556 N SER A 41 17.279 5.840 0.641 1.00 0.00 N ATOM 557 CA SER A 41 18.534 6.139 1.321 1.00 0.00 C ATOM 558 C SER A 41 19.133 4.877 1.934 1.00 0.00 C ATOM 559 O SER A 41 18.584 4.312 2.879 1.00 0.00 O ATOM 560 CB SER A 41 18.311 7.192 2.407 1.00 0.00 C ATOM 561 OG SER A 41 19.544 7.723 2.863 1.00 0.00 O ATOM 0 H SER A 41 16.534 6.514 0.815 1.00 0.00 H new ATOM 0 HA SER A 41 19.235 6.531 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.688 7.996 2.016 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.771 6.748 3.243 1.00 0.00 H new ATOM 0 HG SER A 41 19.374 8.395 3.556 1.00 0.00 H new ATOM 567 N GLY A 42 20.264 4.440 1.388 1.00 0.00 N ATOM 568 CA GLY A 42 20.920 3.249 1.894 1.00 0.00 C ATOM 569 C GLY A 42 21.751 2.551 0.835 1.00 0.00 C ATOM 570 O GLY A 42 21.411 2.546 -0.348 1.00 0.00 O ATOM 0 H GLY A 42 20.737 4.890 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.560 3.519 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.168 2.558 2.276 1.00 0.00 H new ATOM 574 N PRO A 43 22.870 1.945 1.259 1.00 0.00 N ATOM 575 CA PRO A 43 23.775 1.231 0.354 1.00 0.00 C ATOM 576 C PRO A 43 23.162 -0.059 -0.179 1.00 0.00 C ATOM 577 O PRO A 43 22.480 -0.781 0.548 1.00 0.00 O ATOM 578 CB PRO A 43 24.987 0.922 1.236 1.00 0.00 C ATOM 579 CG PRO A 43 24.449 0.899 2.625 1.00 0.00 C ATOM 580 CD PRO A 43 23.337 1.910 2.655 1.00 0.00 C ATOM 0 HA PRO A 43 24.014 1.820 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.437 -0.035 0.970 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.762 1.681 1.124 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.081 -0.094 2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.225 1.151 3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.541 1.612 3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.691 2.887 2.985 1.00 0.00 H new ATOM 588 N SER A 44 23.409 -0.343 -1.454 1.00 0.00 N ATOM 589 CA SER A 44 22.878 -1.545 -2.087 1.00 0.00 C ATOM 590 C SER A 44 23.977 -2.585 -2.286 1.00 0.00 C ATOM 591 O SER A 44 24.497 -2.751 -3.389 1.00 0.00 O ATOM 592 CB SER A 44 22.238 -1.199 -3.432 1.00 0.00 C ATOM 593 OG SER A 44 21.901 -2.372 -4.153 1.00 0.00 O ATOM 0 H SER A 44 23.974 0.243 -2.069 1.00 0.00 H new ATOM 0 HA SER A 44 22.118 -1.966 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.343 -0.599 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.926 -0.592 -4.020 1.00 0.00 H new ATOM 0 HG SER A 44 21.492 -2.124 -5.008 1.00 0.00 H new ATOM 599 N SER A 45 24.325 -3.282 -1.209 1.00 0.00 N ATOM 600 CA SER A 45 25.365 -4.303 -1.263 1.00 0.00 C ATOM 601 C SER A 45 25.170 -5.335 -0.156 1.00 0.00 C ATOM 602 O SER A 45 24.882 -4.988 0.988 1.00 0.00 O ATOM 603 CB SER A 45 26.747 -3.661 -1.140 1.00 0.00 C ATOM 604 OG SER A 45 27.772 -4.636 -1.223 1.00 0.00 O ATOM 0 H SER A 45 23.902 -3.158 -0.289 1.00 0.00 H new ATOM 0 HA SER A 45 25.293 -4.810 -2.225 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.879 -2.922 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.822 -3.130 -0.191 1.00 0.00 H new ATOM 0 HG SER A 45 28.646 -4.200 -1.143 1.00 0.00 H new ATOM 610 N GLY A 46 25.331 -6.608 -0.507 1.00 0.00 N ATOM 611 CA GLY A 46 25.169 -7.672 0.467 1.00 0.00 C ATOM 612 C GLY A 46 23.753 -7.760 0.999 1.00 0.00 C ATOM 613 O GLY A 46 23.185 -8.851 1.013 1.00 0.00 O ATOM 0 H GLY A 46 25.571 -6.921 -1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.442 -8.623 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.856 -7.508 1.297 1.00 0.00 H new TER 617 GLY A 46 HETATM 618 ZN ZN A 181 4.846 -1.582 -2.401 1.00 0.00 ZN