USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 312 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 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= -0.136 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 THR OG1 : 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 LYS NZ :NH3+ -161:sc= -0.939 (180deg=-1.58) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.149) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0344 USER MOD Single : A 24 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.084 X(o=-0.084,f=-0.00074) USER MOD Single : A 30 GLN : amide:sc= -0.61 K(o=-0.61,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc=-0.000844 (180deg=-0.0889) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 58:sc= 0.498 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc= -0.0101 (180deg=-0.171) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 50:sc= 0.52 USER MOD Single : A 45 SER OG : rot 35:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.078 -29.024 3.556 1.00 0.00 N ATOM 2 CA GLY A 1 1.082 -29.849 4.214 1.00 0.00 C ATOM 3 C GLY A 1 -0.245 -29.136 4.378 1.00 0.00 C ATOM 4 O GLY A 1 -1.177 -29.358 3.605 1.00 0.00 O ATOM 0 H1 GLY A 1 2.967 -29.557 3.468 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.738 -28.758 2.610 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.244 -28.165 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.932 -30.761 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.453 -30.149 5.194 1.00 0.00 H new ATOM 8 N SER A 2 -0.333 -28.278 5.390 1.00 0.00 N ATOM 9 CA SER A 2 -1.559 -27.534 5.657 1.00 0.00 C ATOM 10 C SER A 2 -1.364 -26.047 5.376 1.00 0.00 C ATOM 11 O SER A 2 -0.301 -25.487 5.645 1.00 0.00 O ATOM 12 CB SER A 2 -1.998 -27.737 7.108 1.00 0.00 C ATOM 13 OG SER A 2 -3.040 -26.841 7.456 1.00 0.00 O ATOM 0 H SER A 2 0.430 -28.081 6.038 1.00 0.00 H new ATOM 0 HA SER A 2 -2.336 -27.913 4.993 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.335 -28.764 7.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.148 -27.587 7.773 1.00 0.00 H new ATOM 0 HG SER A 2 -3.304 -26.992 8.388 1.00 0.00 H new ATOM 19 N SER A 3 -2.398 -25.414 4.831 1.00 0.00 N ATOM 20 CA SER A 3 -2.340 -23.993 4.509 1.00 0.00 C ATOM 21 C SER A 3 -2.699 -23.145 5.726 1.00 0.00 C ATOM 22 O SER A 3 -1.963 -22.233 6.101 1.00 0.00 O ATOM 23 CB SER A 3 -3.288 -23.671 3.352 1.00 0.00 C ATOM 24 OG SER A 3 -4.627 -23.995 3.685 1.00 0.00 O ATOM 0 H SER A 3 -3.285 -25.862 4.603 1.00 0.00 H new ATOM 0 HA SER A 3 -1.319 -23.755 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.218 -22.612 3.104 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.986 -24.227 2.465 1.00 0.00 H new ATOM 0 HG SER A 3 -5.213 -23.778 2.930 1.00 0.00 H new ATOM 30 N GLY A 4 -3.838 -23.453 6.339 1.00 0.00 N ATOM 31 CA GLY A 4 -4.277 -22.711 7.507 1.00 0.00 C ATOM 32 C GLY A 4 -5.068 -21.471 7.142 1.00 0.00 C ATOM 33 O GLY A 4 -6.266 -21.388 7.414 1.00 0.00 O ATOM 0 H GLY A 4 -4.465 -24.203 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.890 -23.357 8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.408 -22.423 8.098 1.00 0.00 H new ATOM 37 N SER A 5 -4.397 -20.503 6.526 1.00 0.00 N ATOM 38 CA SER A 5 -5.044 -19.258 6.129 1.00 0.00 C ATOM 39 C SER A 5 -5.797 -19.433 4.813 1.00 0.00 C ATOM 40 O SER A 5 -5.218 -19.828 3.801 1.00 0.00 O ATOM 41 CB SER A 5 -4.008 -18.141 5.992 1.00 0.00 C ATOM 42 OG SER A 5 -3.513 -17.747 7.259 1.00 0.00 O ATOM 0 H SER A 5 -3.406 -20.557 6.291 1.00 0.00 H new ATOM 0 HA SER A 5 -5.760 -18.986 6.904 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.183 -18.480 5.365 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.457 -17.284 5.491 1.00 0.00 H new ATOM 0 HG SER A 5 -2.851 -17.033 7.144 1.00 0.00 H new ATOM 48 N SER A 6 -7.092 -19.135 4.835 1.00 0.00 N ATOM 49 CA SER A 6 -7.926 -19.263 3.646 1.00 0.00 C ATOM 50 C SER A 6 -8.932 -18.119 3.563 1.00 0.00 C ATOM 51 O SER A 6 -9.744 -17.924 4.466 1.00 0.00 O ATOM 52 CB SER A 6 -8.662 -20.604 3.655 1.00 0.00 C ATOM 53 OG SER A 6 -7.878 -21.620 3.053 1.00 0.00 O ATOM 0 H SER A 6 -7.586 -18.803 5.663 1.00 0.00 H new ATOM 0 HA SER A 6 -7.277 -19.219 2.771 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.901 -20.884 4.681 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.608 -20.507 3.123 1.00 0.00 H new ATOM 0 HG SER A 6 -8.370 -22.467 3.073 1.00 0.00 H new ATOM 59 N GLY A 7 -8.871 -17.363 2.470 1.00 0.00 N ATOM 60 CA GLY A 7 -9.781 -16.248 2.288 1.00 0.00 C ATOM 61 C GLY A 7 -9.055 -14.948 2.001 1.00 0.00 C ATOM 62 O GLY A 7 -9.285 -13.939 2.668 1.00 0.00 O ATOM 0 H GLY A 7 -8.208 -17.503 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.462 -16.469 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.390 -16.130 3.184 1.00 0.00 H new ATOM 66 N THR A 8 -8.172 -14.972 1.007 1.00 0.00 N ATOM 67 CA THR A 8 -7.407 -13.788 0.636 1.00 0.00 C ATOM 68 C THR A 8 -8.263 -12.530 0.727 1.00 0.00 C ATOM 69 O THR A 8 -7.796 -11.480 1.167 1.00 0.00 O ATOM 70 CB THR A 8 -6.843 -13.909 -0.792 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.120 -12.722 -1.136 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.962 -14.136 -1.798 1.00 0.00 C ATOM 0 H THR A 8 -7.969 -15.799 0.445 1.00 0.00 H new ATOM 0 HA THR A 8 -6.579 -13.713 1.341 1.00 0.00 H new ATOM 0 HB THR A 8 -6.169 -14.765 -0.821 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.764 -12.808 -2.045 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.540 -14.218 -2.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.492 -15.056 -1.551 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.657 -13.297 -1.765 1.00 0.00 H new ATOM 80 N GLY A 9 -9.520 -12.643 0.309 1.00 0.00 N ATOM 81 CA GLY A 9 -10.421 -11.506 0.353 1.00 0.00 C ATOM 82 C GLY A 9 -10.983 -11.158 -1.011 1.00 0.00 C ATOM 83 O GLY A 9 -10.266 -11.191 -2.011 1.00 0.00 O ATOM 0 H GLY A 9 -9.930 -13.501 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.242 -11.723 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.892 -10.642 0.755 1.00 0.00 H new ATOM 87 N GLU A 10 -12.269 -10.826 -1.053 1.00 0.00 N ATOM 88 CA GLU A 10 -12.926 -10.474 -2.306 1.00 0.00 C ATOM 89 C GLU A 10 -13.705 -9.169 -2.164 1.00 0.00 C ATOM 90 O GLU A 10 -14.832 -9.049 -2.646 1.00 0.00 O ATOM 91 CB GLU A 10 -13.867 -11.597 -2.748 1.00 0.00 C ATOM 92 CG GLU A 10 -15.025 -11.831 -1.794 1.00 0.00 C ATOM 93 CD GLU A 10 -15.989 -12.890 -2.294 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.641 -14.087 -2.230 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.091 -12.520 -2.750 1.00 0.00 O ATOM 0 H GLU A 10 -12.876 -10.793 -0.234 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.155 -10.337 -3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.263 -11.360 -3.736 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.296 -12.520 -2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.635 -12.131 -0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.564 -10.895 -1.646 1.00 0.00 H new ATOM 102 N LYS A 11 -13.097 -8.193 -1.498 1.00 0.00 N ATOM 103 CA LYS A 11 -13.731 -6.897 -1.292 1.00 0.00 C ATOM 104 C LYS A 11 -13.447 -5.960 -2.461 1.00 0.00 C ATOM 105 O LYS A 11 -12.482 -6.133 -3.206 1.00 0.00 O ATOM 106 CB LYS A 11 -13.237 -6.266 0.012 1.00 0.00 C ATOM 107 CG LYS A 11 -13.968 -6.767 1.246 1.00 0.00 C ATOM 108 CD LYS A 11 -13.077 -6.731 2.476 1.00 0.00 C ATOM 109 CE LYS A 11 -12.305 -8.031 2.643 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.671 -8.131 3.987 1.00 0.00 N ATOM 0 H LYS A 11 -12.165 -8.276 -1.092 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.808 -7.054 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.172 -6.469 0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.350 -5.184 -0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.853 -6.155 1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.314 -7.787 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.378 -5.899 2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.686 -6.551 3.362 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.979 -8.875 2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.536 -8.098 1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.155 -9.031 4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.009 -7.340 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.406 -8.092 4.721 1.00 0.00 H new ATOM 124 N PRO A 12 -14.305 -4.942 -2.627 1.00 0.00 N ATOM 125 CA PRO A 12 -14.166 -3.957 -3.704 1.00 0.00 C ATOM 126 C PRO A 12 -12.965 -3.039 -3.498 1.00 0.00 C ATOM 127 O PRO A 12 -12.600 -2.269 -4.386 1.00 0.00 O ATOM 128 CB PRO A 12 -15.469 -3.158 -3.624 1.00 0.00 C ATOM 129 CG PRO A 12 -15.918 -3.305 -2.212 1.00 0.00 C ATOM 130 CD PRO A 12 -15.478 -4.675 -1.777 1.00 0.00 C ATOM 0 HA PRO A 12 -13.999 -4.431 -4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.308 -2.111 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.214 -3.546 -4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.476 -2.535 -1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.000 -3.200 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.220 -4.697 -0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.262 -5.416 -1.930 1.00 0.00 H new ATOM 138 N TYR A 13 -12.355 -3.127 -2.321 1.00 0.00 N ATOM 139 CA TYR A 13 -11.197 -2.302 -1.997 1.00 0.00 C ATOM 140 C TYR A 13 -10.013 -3.168 -1.578 1.00 0.00 C ATOM 141 O TYR A 13 -10.053 -3.834 -0.544 1.00 0.00 O ATOM 142 CB TYR A 13 -11.542 -1.315 -0.881 1.00 0.00 C ATOM 143 CG TYR A 13 -12.820 -0.546 -1.127 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.867 0.480 -2.064 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.980 -0.843 -0.423 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.032 1.186 -2.292 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.150 -0.143 -0.646 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.171 0.871 -1.581 1.00 0.00 C ATOM 149 OH TYR A 13 -16.334 1.571 -1.804 1.00 0.00 O ATOM 0 H TYR A 13 -12.643 -3.761 -1.576 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.919 -1.744 -2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.630 -1.859 0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.720 -0.609 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.977 0.729 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.967 -1.635 0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.051 1.981 -3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.044 -0.388 -0.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.042 1.223 -1.222 1.00 0.00 H new ATOM 159 N GLU A 14 -8.959 -3.151 -2.389 1.00 0.00 N ATOM 160 CA GLU A 14 -7.763 -3.934 -2.102 1.00 0.00 C ATOM 161 C GLU A 14 -6.504 -3.173 -2.508 1.00 0.00 C ATOM 162 O GLU A 14 -6.426 -2.618 -3.604 1.00 0.00 O ATOM 163 CB GLU A 14 -7.818 -5.277 -2.834 1.00 0.00 C ATOM 164 CG GLU A 14 -6.829 -6.301 -2.302 1.00 0.00 C ATOM 165 CD GLU A 14 -6.371 -7.277 -3.368 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.761 -6.828 -4.361 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.623 -8.490 -3.210 1.00 0.00 O ATOM 0 H GLU A 14 -8.910 -2.604 -3.249 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.727 -4.115 -1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.826 -5.683 -2.755 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.623 -5.112 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.962 -5.784 -1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.289 -6.853 -1.482 1.00 0.00 H new ATOM 174 N CYS A 15 -5.520 -3.151 -1.615 1.00 0.00 N ATOM 175 CA CYS A 15 -4.265 -2.457 -1.877 1.00 0.00 C ATOM 176 C CYS A 15 -3.358 -3.295 -2.774 1.00 0.00 C ATOM 177 O CYS A 15 -3.581 -4.492 -2.959 1.00 0.00 O ATOM 178 CB CYS A 15 -3.548 -2.141 -0.563 1.00 0.00 C ATOM 179 SG CYS A 15 -2.384 -0.744 -0.668 1.00 0.00 S ATOM 0 H CYS A 15 -5.568 -3.606 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.495 -1.524 -2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.293 -1.922 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.006 -3.028 -0.235 1.00 0.00 H new ATOM 184 N LYS A 16 -2.333 -2.658 -3.330 1.00 0.00 N ATOM 185 CA LYS A 16 -1.390 -3.342 -4.207 1.00 0.00 C ATOM 186 C LYS A 16 -0.045 -3.537 -3.514 1.00 0.00 C ATOM 187 O LYS A 16 0.588 -4.584 -3.649 1.00 0.00 O ATOM 188 CB LYS A 16 -1.199 -2.550 -5.502 1.00 0.00 C ATOM 189 CG LYS A 16 -0.841 -3.415 -6.698 1.00 0.00 C ATOM 190 CD LYS A 16 -2.068 -4.095 -7.282 1.00 0.00 C ATOM 191 CE LYS A 16 -2.721 -3.238 -8.355 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.345 -2.013 -7.784 1.00 0.00 N ATOM 0 H LYS A 16 -2.134 -1.668 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.801 -4.323 -4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.116 -2.003 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.414 -1.809 -5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.366 -2.801 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.114 -4.170 -6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.784 -5.058 -7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.787 -4.296 -6.488 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.974 -2.953 -9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.480 -3.823 -8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.038 -1.629 -8.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.825 -2.251 -6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.609 -1.301 -7.601 1.00 0.00 H new ATOM 206 N VAL A 17 0.385 -2.522 -2.771 1.00 0.00 N ATOM 207 CA VAL A 17 1.653 -2.582 -2.055 1.00 0.00 C ATOM 208 C VAL A 17 1.621 -3.652 -0.969 1.00 0.00 C ATOM 209 O VAL A 17 2.321 -4.661 -1.056 1.00 0.00 O ATOM 210 CB VAL A 17 2.001 -1.226 -1.413 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.294 -1.327 -0.618 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.102 -0.144 -2.477 1.00 0.00 C ATOM 0 H VAL A 17 -0.127 -1.648 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 17 2.418 -2.835 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 17 1.201 -0.953 -0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.523 -0.359 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.180 -2.072 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.107 -1.623 -1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.348 0.808 -2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.882 -0.408 -3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.148 -0.055 -2.997 1.00 0.00 H new ATOM 222 N CYS A 18 0.802 -3.426 0.053 1.00 0.00 N ATOM 223 CA CYS A 18 0.677 -4.370 1.156 1.00 0.00 C ATOM 224 C CYS A 18 -0.305 -5.485 0.810 1.00 0.00 C ATOM 225 O CYS A 18 -0.303 -6.545 1.436 1.00 0.00 O ATOM 226 CB CYS A 18 0.217 -3.647 2.424 1.00 0.00 C ATOM 227 SG CYS A 18 -1.497 -3.034 2.351 1.00 0.00 S ATOM 0 H CYS A 18 0.215 -2.596 0.140 1.00 0.00 H new ATOM 0 HA CYS A 18 1.656 -4.814 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.313 -4.326 3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.884 -2.806 2.612 1.00 0.00 H new ATOM 232 N SER A 19 -1.143 -5.238 -0.192 1.00 0.00 N ATOM 233 CA SER A 19 -2.133 -6.219 -0.620 1.00 0.00 C ATOM 234 C SER A 19 -3.146 -6.488 0.488 1.00 0.00 C ATOM 235 O SER A 19 -3.486 -7.637 0.770 1.00 0.00 O ATOM 236 CB SER A 19 -1.446 -7.525 -1.026 1.00 0.00 C ATOM 237 OG SER A 19 -1.119 -7.522 -2.405 1.00 0.00 O ATOM 0 H SER A 19 -1.156 -4.367 -0.722 1.00 0.00 H new ATOM 0 HA SER A 19 -2.662 -5.812 -1.481 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.541 -7.662 -0.435 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.101 -8.368 -0.806 1.00 0.00 H new ATOM 0 HG SER A 19 -0.680 -8.366 -2.639 1.00 0.00 H new ATOM 243 N LYS A 20 -3.626 -5.419 1.114 1.00 0.00 N ATOM 244 CA LYS A 20 -4.602 -5.536 2.191 1.00 0.00 C ATOM 245 C LYS A 20 -5.962 -5.004 1.753 1.00 0.00 C ATOM 246 O LYS A 20 -6.068 -3.891 1.239 1.00 0.00 O ATOM 247 CB LYS A 20 -4.119 -4.776 3.429 1.00 0.00 C ATOM 248 CG LYS A 20 -4.647 -5.343 4.735 1.00 0.00 C ATOM 249 CD LYS A 20 -4.486 -4.355 5.878 1.00 0.00 C ATOM 250 CE LYS A 20 -5.078 -4.896 7.171 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.386 -6.135 7.621 1.00 0.00 N ATOM 0 H LYS A 20 -3.355 -4.461 0.894 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.708 -6.592 2.439 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.029 -4.789 3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.423 -3.733 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.700 -5.601 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.117 -6.265 4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.428 -4.136 6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.973 -3.415 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.006 -4.136 7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.138 -5.104 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.699 -6.378 8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.617 -6.916 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.358 -5.978 7.621 1.00 0.00 H new ATOM 265 N ALA A 21 -7.001 -5.806 1.962 1.00 0.00 N ATOM 266 CA ALA A 21 -8.355 -5.413 1.592 1.00 0.00 C ATOM 267 C ALA A 21 -9.076 -4.755 2.763 1.00 0.00 C ATOM 268 O ALA A 21 -8.758 -5.012 3.925 1.00 0.00 O ATOM 269 CB ALA A 21 -9.139 -6.621 1.099 1.00 0.00 C ATOM 0 H ALA A 21 -6.931 -6.731 2.385 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.287 -4.683 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.148 -6.313 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.641 -7.047 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.189 -7.369 1.890 1.00 0.00 H new ATOM 275 N PHE A 22 -10.047 -3.903 2.451 1.00 0.00 N ATOM 276 CA PHE A 22 -10.812 -3.206 3.479 1.00 0.00 C ATOM 277 C PHE A 22 -12.307 -3.264 3.178 1.00 0.00 C ATOM 278 O PHE A 22 -12.723 -3.763 2.131 1.00 0.00 O ATOM 279 CB PHE A 22 -10.357 -1.749 3.582 1.00 0.00 C ATOM 280 CG PHE A 22 -8.869 -1.593 3.715 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.042 -1.753 2.615 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.298 -1.288 4.940 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.672 -1.609 2.733 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.929 -1.143 5.064 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.115 -1.305 3.960 1.00 0.00 C ATOM 0 H PHE A 22 -10.323 -3.679 1.495 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.632 -3.704 4.432 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.693 -1.208 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.841 -1.286 4.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.473 -1.993 1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.929 -1.162 5.807 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.038 -1.734 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.496 -0.903 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.045 -1.194 4.056 1.00 0.00 H new ATOM 295 N THR A 23 -13.111 -2.750 4.103 1.00 0.00 N ATOM 296 CA THR A 23 -14.559 -2.744 3.939 1.00 0.00 C ATOM 297 C THR A 23 -15.044 -1.411 3.380 1.00 0.00 C ATOM 298 O THR A 23 -15.873 -1.374 2.471 1.00 0.00 O ATOM 299 CB THR A 23 -15.277 -3.021 5.273 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.922 -2.022 6.236 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.916 -4.399 5.807 1.00 0.00 C ATOM 0 H THR A 23 -12.784 -2.332 4.974 1.00 0.00 H new ATOM 0 HA THR A 23 -14.800 -3.539 3.234 1.00 0.00 H new ATOM 0 HB THR A 23 -16.352 -2.989 5.095 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.384 -2.204 7.081 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.435 -4.571 6.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.214 -5.159 5.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.840 -4.456 5.970 1.00 0.00 H new ATOM 309 N GLN A 24 -14.522 -0.320 3.930 1.00 0.00 N ATOM 310 CA GLN A 24 -14.902 1.016 3.485 1.00 0.00 C ATOM 311 C GLN A 24 -13.730 1.720 2.811 1.00 0.00 C ATOM 312 O GLN A 24 -12.613 1.723 3.328 1.00 0.00 O ATOM 313 CB GLN A 24 -15.400 1.848 4.669 1.00 0.00 C ATOM 314 CG GLN A 24 -16.742 1.388 5.214 1.00 0.00 C ATOM 315 CD GLN A 24 -17.886 1.665 4.259 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.867 1.231 3.107 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.891 2.392 4.733 1.00 0.00 N ATOM 0 H GLN A 24 -13.835 -0.334 4.684 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.707 0.914 2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.660 1.807 5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.480 2.891 4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.698 0.319 5.422 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.936 1.889 6.162 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.866 2.732 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.688 2.611 4.136 1.00 0.00 H new ATOM 326 N LYS A 25 -13.991 2.315 1.652 1.00 0.00 N ATOM 327 CA LYS A 25 -12.958 3.024 0.905 1.00 0.00 C ATOM 328 C LYS A 25 -12.234 4.028 1.797 1.00 0.00 C ATOM 329 O LYS A 25 -11.005 4.056 1.846 1.00 0.00 O ATOM 330 CB LYS A 25 -13.572 3.744 -0.297 1.00 0.00 C ATOM 331 CG LYS A 25 -12.542 4.321 -1.252 1.00 0.00 C ATOM 332 CD LYS A 25 -13.195 4.884 -2.503 1.00 0.00 C ATOM 333 CE LYS A 25 -12.171 5.535 -3.421 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.523 4.542 -4.322 1.00 0.00 N ATOM 0 H LYS A 25 -14.910 2.320 1.209 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.234 2.291 0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.209 3.047 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.214 4.549 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.979 5.107 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.828 3.546 -1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.709 4.085 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.951 5.617 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.658 6.305 -4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.409 6.032 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.832 5.025 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.037 3.821 -3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.247 4.086 -4.913 1.00 0.00 H new ATOM 348 N ALA A 26 -13.005 4.850 2.502 1.00 0.00 N ATOM 349 CA ALA A 26 -12.437 5.852 3.394 1.00 0.00 C ATOM 350 C ALA A 26 -11.217 5.306 4.129 1.00 0.00 C ATOM 351 O ALA A 26 -10.225 6.010 4.316 1.00 0.00 O ATOM 352 CB ALA A 26 -13.485 6.328 4.389 1.00 0.00 C ATOM 0 H ALA A 26 -14.025 4.841 2.472 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.115 6.699 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.047 7.076 5.049 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.325 6.767 3.851 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.835 5.482 4.981 1.00 0.00 H new ATOM 358 N HIS A 27 -11.298 4.045 4.545 1.00 0.00 N ATOM 359 CA HIS A 27 -10.200 3.404 5.259 1.00 0.00 C ATOM 360 C HIS A 27 -9.025 3.138 4.324 1.00 0.00 C ATOM 361 O HIS A 27 -7.869 3.373 4.679 1.00 0.00 O ATOM 362 CB HIS A 27 -10.672 2.094 5.891 1.00 0.00 C ATOM 363 CG HIS A 27 -11.519 2.288 7.111 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.394 1.331 7.580 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.619 3.337 7.962 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.998 1.784 8.664 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.545 2.998 8.918 1.00 0.00 N ATOM 0 H HIS A 27 -12.112 3.448 4.400 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.867 4.080 6.047 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.238 1.527 5.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.802 1.493 6.155 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.073 4.267 7.900 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.737 1.252 9.244 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.836 3.588 9.698 1.00 0.00 H new ATOM 375 N LEU A 28 -9.328 2.645 3.128 1.00 0.00 N ATOM 376 CA LEU A 28 -8.296 2.345 2.141 1.00 0.00 C ATOM 377 C LEU A 28 -7.530 3.606 1.753 1.00 0.00 C ATOM 378 O LEU A 28 -6.308 3.665 1.879 1.00 0.00 O ATOM 379 CB LEU A 28 -8.922 1.712 0.896 1.00 0.00 C ATOM 380 CG LEU A 28 -7.995 1.541 -0.308 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.115 0.313 -0.134 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.804 1.444 -1.593 1.00 0.00 C ATOM 0 H LEU A 28 -10.279 2.445 2.818 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.595 1.639 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.314 0.732 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.772 2.322 0.591 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.350 2.417 -0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.462 0.207 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.509 0.424 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.742 -0.574 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.129 1.323 -2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.474 0.586 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.390 2.354 -1.724 1.00 0.00 H new ATOM 394 N ALA A 29 -8.259 4.613 1.284 1.00 0.00 N ATOM 395 CA ALA A 29 -7.648 5.875 0.882 1.00 0.00 C ATOM 396 C ALA A 29 -6.732 6.414 1.976 1.00 0.00 C ATOM 397 O ALA A 29 -5.568 6.723 1.725 1.00 0.00 O ATOM 398 CB ALA A 29 -8.724 6.896 0.541 1.00 0.00 C ATOM 0 H ALA A 29 -9.272 4.580 1.173 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.042 5.692 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.255 7.833 0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.336 6.520 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.353 7.067 1.415 1.00 0.00 H new ATOM 404 N GLN A 30 -7.267 6.525 3.188 1.00 0.00 N ATOM 405 CA GLN A 30 -6.496 7.028 4.318 1.00 0.00 C ATOM 406 C GLN A 30 -5.248 6.182 4.547 1.00 0.00 C ATOM 407 O GLN A 30 -4.305 6.614 5.211 1.00 0.00 O ATOM 408 CB GLN A 30 -7.356 7.041 5.583 1.00 0.00 C ATOM 409 CG GLN A 30 -6.926 8.086 6.600 1.00 0.00 C ATOM 410 CD GLN A 30 -7.629 9.415 6.405 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.503 9.789 7.187 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.251 10.137 5.356 1.00 0.00 N ATOM 0 H GLN A 30 -8.230 6.274 3.412 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.184 8.047 4.087 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.394 7.222 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.318 6.056 6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.130 7.715 7.604 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.849 8.235 6.528 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.522 9.789 4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.690 11.040 5.173 1.00 0.00 H new ATOM 421 N HIS A 31 -5.248 4.974 3.992 1.00 0.00 N ATOM 422 CA HIS A 31 -4.115 4.067 4.135 1.00 0.00 C ATOM 423 C HIS A 31 -3.119 4.257 2.995 1.00 0.00 C ATOM 424 O HIS A 31 -1.925 4.444 3.227 1.00 0.00 O ATOM 425 CB HIS A 31 -4.597 2.616 4.170 1.00 0.00 C ATOM 426 CG HIS A 31 -3.591 1.638 3.648 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.406 1.359 4.297 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.598 0.869 2.534 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.727 0.462 3.603 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.429 0.149 2.529 1.00 0.00 N ATOM 0 H HIS A 31 -6.020 4.601 3.439 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.613 4.298 5.075 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.851 2.351 5.196 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.512 2.531 3.584 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.101 1.779 5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.378 0.829 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.763 0.055 3.869 1.00 0.00 H new ATOM 438 N GLN A 32 -3.619 4.207 1.765 1.00 0.00 N ATOM 439 CA GLN A 32 -2.772 4.373 0.589 1.00 0.00 C ATOM 440 C GLN A 32 -1.812 5.543 0.771 1.00 0.00 C ATOM 441 O GLN A 32 -0.758 5.599 0.137 1.00 0.00 O ATOM 442 CB GLN A 32 -3.631 4.591 -0.658 1.00 0.00 C ATOM 443 CG GLN A 32 -4.245 3.313 -1.205 1.00 0.00 C ATOM 444 CD GLN A 32 -4.866 3.504 -2.575 1.00 0.00 C ATOM 445 OE1 GLN A 32 -4.363 2.991 -3.575 1.00 0.00 O ATOM 446 NE2 GLN A 32 -5.966 4.246 -2.628 1.00 0.00 N ATOM 0 H GLN A 32 -4.605 4.053 1.556 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.186 3.463 0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.429 5.295 -0.421 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.020 5.052 -1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.477 2.541 -1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.006 2.954 -0.512 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.349 4.652 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.428 4.410 -3.522 1.00 0.00 H new ATOM 455 N LYS A 33 -2.182 6.476 1.641 1.00 0.00 N ATOM 456 CA LYS A 33 -1.354 7.646 1.908 1.00 0.00 C ATOM 457 C LYS A 33 -0.329 7.350 2.998 1.00 0.00 C ATOM 458 O LYS A 33 0.779 7.889 2.987 1.00 0.00 O ATOM 459 CB LYS A 33 -2.228 8.832 2.324 1.00 0.00 C ATOM 460 CG LYS A 33 -2.766 8.724 3.740 1.00 0.00 C ATOM 461 CD LYS A 33 -3.112 10.088 4.310 1.00 0.00 C ATOM 462 CE LYS A 33 -3.498 9.997 5.779 1.00 0.00 C ATOM 463 NZ LYS A 33 -2.323 9.702 6.644 1.00 0.00 N ATOM 0 H LYS A 33 -3.051 6.445 2.174 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.821 7.899 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.647 9.750 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.066 8.916 1.631 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.653 8.091 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.025 8.240 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.259 10.757 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.935 10.522 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.954 10.936 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.250 9.218 5.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.590 9.815 7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.006 8.725 6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.550 10.360 6.416 1.00 0.00 H new ATOM 477 N THR A 34 -0.704 6.488 3.938 1.00 0.00 N ATOM 478 CA THR A 34 0.182 6.120 5.035 1.00 0.00 C ATOM 479 C THR A 34 1.447 5.445 4.517 1.00 0.00 C ATOM 480 O THR A 34 2.519 5.576 5.108 1.00 0.00 O ATOM 481 CB THR A 34 -0.518 5.177 6.031 1.00 0.00 C ATOM 482 OG1 THR A 34 0.015 5.369 7.346 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.344 3.724 5.615 1.00 0.00 C ATOM 0 H THR A 34 -1.616 6.032 3.961 1.00 0.00 H new ATOM 0 HA THR A 34 0.450 7.044 5.548 1.00 0.00 H new ATOM 0 HB THR A 34 -1.582 5.413 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.437 4.767 7.973 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.847 3.077 6.334 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.778 3.574 4.626 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.718 3.478 5.587 1.00 0.00 H new ATOM 491 N HIS A 35 1.315 4.722 3.409 1.00 0.00 N ATOM 492 CA HIS A 35 2.449 4.027 2.810 1.00 0.00 C ATOM 493 C HIS A 35 3.609 4.988 2.567 1.00 0.00 C ATOM 494 O HIS A 35 3.537 5.859 1.699 1.00 0.00 O ATOM 495 CB HIS A 35 2.033 3.368 1.495 1.00 0.00 C ATOM 496 CG HIS A 35 1.529 1.967 1.659 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.190 1.012 2.402 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.419 1.363 1.174 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.510 -0.120 2.364 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.430 0.067 1.626 1.00 0.00 N ATOM 0 H HIS A 35 0.435 4.602 2.908 1.00 0.00 H new ATOM 0 HA HIS A 35 2.780 3.256 3.506 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.256 3.972 1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.886 3.361 0.816 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.067 1.157 2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.335 1.816 0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.789 -1.042 2.853 1.00 0.00 H new ATOM 508 N THR A 36 4.678 4.825 3.340 1.00 0.00 N ATOM 509 CA THR A 36 5.852 5.679 3.210 1.00 0.00 C ATOM 510 C THR A 36 7.058 4.885 2.721 1.00 0.00 C ATOM 511 O THR A 36 7.343 3.798 3.223 1.00 0.00 O ATOM 512 CB THR A 36 6.206 6.355 4.549 1.00 0.00 C ATOM 513 OG1 THR A 36 5.073 7.076 5.047 1.00 0.00 O ATOM 514 CG2 THR A 36 7.383 7.303 4.381 1.00 0.00 C ATOM 0 H THR A 36 4.755 4.109 4.063 1.00 0.00 H new ATOM 0 HA THR A 36 5.604 6.447 2.477 1.00 0.00 H new ATOM 0 HB THR A 36 6.484 5.579 5.262 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.318 6.461 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.615 7.769 5.339 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.251 6.746 4.029 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.128 8.075 3.655 1.00 0.00 H new ATOM 522 N GLY A 37 7.764 5.435 1.738 1.00 0.00 N ATOM 523 CA GLY A 37 8.931 4.763 1.197 1.00 0.00 C ATOM 524 C GLY A 37 10.036 5.732 0.824 1.00 0.00 C ATOM 525 O GLY A 37 11.100 5.737 1.440 1.00 0.00 O ATOM 0 H GLY A 37 7.549 6.334 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.309 4.050 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.641 4.190 0.316 1.00 0.00 H new ATOM 529 N GLU A 38 9.782 6.554 -0.191 1.00 0.00 N ATOM 530 CA GLU A 38 10.765 7.529 -0.647 1.00 0.00 C ATOM 531 C GLU A 38 12.102 6.856 -0.944 1.00 0.00 C ATOM 532 O GLU A 38 13.166 7.421 -0.686 1.00 0.00 O ATOM 533 CB GLU A 38 10.955 8.624 0.405 1.00 0.00 C ATOM 534 CG GLU A 38 9.780 9.582 0.506 1.00 0.00 C ATOM 535 CD GLU A 38 10.170 10.925 1.091 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.269 11.026 2.332 1.00 0.00 O ATOM 537 OE2 GLU A 38 10.377 11.875 0.308 1.00 0.00 O ATOM 0 H GLU A 38 8.905 6.563 -0.712 1.00 0.00 H new ATOM 0 HA GLU A 38 10.393 7.979 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.117 8.158 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.856 9.191 0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.353 9.732 -0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.002 9.133 1.124 1.00 0.00 H new ATOM 544 N LYS A 39 12.041 5.645 -1.487 1.00 0.00 N ATOM 545 CA LYS A 39 13.244 4.894 -1.821 1.00 0.00 C ATOM 546 C LYS A 39 12.929 3.766 -2.798 1.00 0.00 C ATOM 547 O LYS A 39 11.818 3.236 -2.833 1.00 0.00 O ATOM 548 CB LYS A 39 13.880 4.320 -0.552 1.00 0.00 C ATOM 549 CG LYS A 39 12.956 3.403 0.231 1.00 0.00 C ATOM 550 CD LYS A 39 13.738 2.401 1.063 1.00 0.00 C ATOM 551 CE LYS A 39 14.414 3.070 2.250 1.00 0.00 C ATOM 552 NZ LYS A 39 13.427 3.505 3.277 1.00 0.00 N ATOM 0 H LYS A 39 11.169 5.162 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 39 13.947 5.577 -2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.780 3.769 -0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.193 5.142 0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.318 3.999 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.300 2.871 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.067 1.619 1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.490 1.917 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.126 2.378 2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.983 3.933 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.926 3.752 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.907 4.336 2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.757 2.732 3.465 1.00 0.00 H new ATOM 566 N PRO A 40 13.927 3.389 -3.610 1.00 0.00 N ATOM 567 CA PRO A 40 13.780 2.319 -4.602 1.00 0.00 C ATOM 568 C PRO A 40 13.654 0.943 -3.956 1.00 0.00 C ATOM 569 O PRO A 40 14.626 0.191 -3.881 1.00 0.00 O ATOM 570 CB PRO A 40 15.072 2.411 -5.417 1.00 0.00 C ATOM 571 CG PRO A 40 16.060 3.033 -4.492 1.00 0.00 C ATOM 572 CD PRO A 40 15.277 3.977 -3.623 1.00 0.00 C ATOM 0 HA PRO A 40 12.875 2.437 -5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.403 1.426 -5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.933 3.016 -6.313 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.562 2.275 -3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.833 3.564 -5.047 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.697 4.041 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.271 4.988 -4.031 1.00 0.00 H new ATOM 580 N SER A 41 12.452 0.621 -3.490 1.00 0.00 N ATOM 581 CA SER A 41 12.200 -0.664 -2.848 1.00 0.00 C ATOM 582 C SER A 41 11.726 -1.697 -3.865 1.00 0.00 C ATOM 583 O SER A 41 10.527 -1.883 -4.066 1.00 0.00 O ATOM 584 CB SER A 41 11.157 -0.508 -1.739 1.00 0.00 C ATOM 585 OG SER A 41 11.709 0.144 -0.608 1.00 0.00 O ATOM 0 H SER A 41 11.637 1.232 -3.545 1.00 0.00 H new ATOM 0 HA SER A 41 13.136 -1.013 -2.411 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.307 0.063 -2.113 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.780 -1.489 -1.449 1.00 0.00 H new ATOM 0 HG SER A 41 11.022 0.233 0.086 1.00 0.00 H new ATOM 591 N GLY A 42 12.679 -2.368 -4.506 1.00 0.00 N ATOM 592 CA GLY A 42 12.341 -3.374 -5.496 1.00 0.00 C ATOM 593 C GLY A 42 11.830 -2.768 -6.787 1.00 0.00 C ATOM 594 O GLY A 42 11.066 -1.803 -6.786 1.00 0.00 O ATOM 0 H GLY A 42 13.679 -2.233 -4.357 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.221 -3.982 -5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.583 -4.042 -5.087 1.00 0.00 H new ATOM 598 N PRO A 43 12.257 -3.339 -7.923 1.00 0.00 N ATOM 599 CA PRO A 43 11.851 -2.864 -9.250 1.00 0.00 C ATOM 600 C PRO A 43 10.383 -3.150 -9.543 1.00 0.00 C ATOM 601 O PRO A 43 9.864 -2.771 -10.593 1.00 0.00 O ATOM 602 CB PRO A 43 12.751 -3.657 -10.201 1.00 0.00 C ATOM 603 CG PRO A 43 13.102 -4.894 -9.448 1.00 0.00 C ATOM 604 CD PRO A 43 13.169 -4.492 -8.000 1.00 0.00 C ATOM 0 HA PRO A 43 11.954 -1.783 -9.346 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.234 -3.893 -11.131 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.643 -3.089 -10.468 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.353 -5.671 -9.603 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.056 -5.299 -9.785 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.850 -5.301 -7.343 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.183 -4.223 -7.704 1.00 0.00 H new ATOM 612 N SER A 44 9.717 -3.822 -8.609 1.00 0.00 N ATOM 613 CA SER A 44 8.308 -4.162 -8.769 1.00 0.00 C ATOM 614 C SER A 44 7.437 -2.911 -8.705 1.00 0.00 C ATOM 615 O SER A 44 6.818 -2.624 -7.680 1.00 0.00 O ATOM 616 CB SER A 44 7.875 -5.155 -7.689 1.00 0.00 C ATOM 617 OG SER A 44 8.125 -4.640 -6.393 1.00 0.00 O ATOM 0 H SER A 44 10.131 -4.142 -7.733 1.00 0.00 H new ATOM 0 HA SER A 44 8.180 -4.623 -9.748 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.813 -5.375 -7.798 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.410 -6.095 -7.820 1.00 0.00 H new ATOM 0 HG SER A 44 7.755 -3.735 -6.323 1.00 0.00 H new ATOM 623 N SER A 45 7.394 -2.170 -9.808 1.00 0.00 N ATOM 624 CA SER A 45 6.602 -0.947 -9.877 1.00 0.00 C ATOM 625 C SER A 45 5.866 -0.852 -11.210 1.00 0.00 C ATOM 626 O SER A 45 6.483 -0.700 -12.263 1.00 0.00 O ATOM 627 CB SER A 45 7.499 0.278 -9.688 1.00 0.00 C ATOM 628 OG SER A 45 8.508 0.329 -10.682 1.00 0.00 O ATOM 0 H SER A 45 7.898 -2.395 -10.666 1.00 0.00 H new ATOM 0 HA SER A 45 5.864 -0.975 -9.075 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.896 1.185 -9.731 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.958 0.247 -8.700 1.00 0.00 H new ATOM 0 HG SER A 45 8.153 -0.018 -11.527 1.00 0.00 H new ATOM 634 N GLY A 46 4.540 -0.942 -11.154 1.00 0.00 N ATOM 635 CA GLY A 46 3.740 -0.864 -12.362 1.00 0.00 C ATOM 636 C GLY A 46 3.262 0.545 -12.651 1.00 0.00 C ATOM 637 O GLY A 46 2.263 0.707 -13.350 1.00 0.00 O ATOM 0 H GLY A 46 4.006 -1.067 -10.294 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.327 -1.226 -13.206 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.878 -1.524 -12.266 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.278 -0.920 1.434 1.00 0.00 ZN