USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -54:sc= 0.276 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= -0.0124 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.223 (180deg=0.123) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= 0.0208 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.44) USER MOD Single : A 32 HIS : no HE2:sc= -1.6 K(o=-1.6,f=-3.3!) USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= -0.0904 (180deg=-0.549) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -119:sc=-9.85e-05 (180deg=-0.0506) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 26:sc= 0.972 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.021 22.068 3.591 1.00 0.00 N ATOM 2 CA GLY A 1 -15.748 22.334 2.947 1.00 0.00 C ATOM 3 C GLY A 1 -15.881 22.506 1.447 1.00 0.00 C ATOM 4 O GLY A 1 -15.686 23.601 0.921 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.876 21.958 4.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.671 22.861 3.416 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.430 21.194 3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.309 23.235 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.061 21.514 3.156 1.00 0.00 H new ATOM 8 N SER A 2 -16.214 21.420 0.756 1.00 0.00 N ATOM 9 CA SER A 2 -16.368 21.454 -0.694 1.00 0.00 C ATOM 10 C SER A 2 -15.039 21.768 -1.374 1.00 0.00 C ATOM 11 O SER A 2 -14.984 22.549 -2.323 1.00 0.00 O ATOM 12 CB SER A 2 -17.416 22.495 -1.092 1.00 0.00 C ATOM 13 OG SER A 2 -17.767 22.368 -2.459 1.00 0.00 O ATOM 0 H SER A 2 -16.382 20.506 1.177 1.00 0.00 H new ATOM 0 HA SER A 2 -16.701 20.470 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.305 22.376 -0.472 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.028 23.496 -0.904 1.00 0.00 H new ATOM 0 HG SER A 2 -16.957 22.409 -3.010 1.00 0.00 H new ATOM 19 N SER A 3 -13.970 21.151 -0.881 1.00 0.00 N ATOM 20 CA SER A 3 -12.639 21.367 -1.437 1.00 0.00 C ATOM 21 C SER A 3 -12.105 20.089 -2.077 1.00 0.00 C ATOM 22 O SER A 3 -11.564 19.219 -1.396 1.00 0.00 O ATOM 23 CB SER A 3 -11.678 21.845 -0.347 1.00 0.00 C ATOM 24 OG SER A 3 -10.472 22.333 -0.909 1.00 0.00 O ATOM 0 H SER A 3 -13.999 20.498 -0.098 1.00 0.00 H new ATOM 0 HA SER A 3 -12.714 22.135 -2.207 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.152 22.630 0.242 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.459 21.023 0.335 1.00 0.00 H new ATOM 0 HG SER A 3 -9.875 22.634 -0.192 1.00 0.00 H new ATOM 30 N GLY A 4 -12.261 19.983 -3.394 1.00 0.00 N ATOM 31 CA GLY A 4 -11.790 18.809 -4.105 1.00 0.00 C ATOM 32 C GLY A 4 -10.291 18.621 -3.984 1.00 0.00 C ATOM 33 O GLY A 4 -9.821 17.843 -3.155 1.00 0.00 O ATOM 0 H GLY A 4 -12.705 20.689 -3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.296 17.925 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.059 18.894 -5.158 1.00 0.00 H new ATOM 37 N SER A 5 -9.538 19.334 -4.816 1.00 0.00 N ATOM 38 CA SER A 5 -8.083 19.238 -4.803 1.00 0.00 C ATOM 39 C SER A 5 -7.446 20.609 -5.002 1.00 0.00 C ATOM 40 O SER A 5 -7.672 21.270 -6.016 1.00 0.00 O ATOM 41 CB SER A 5 -7.605 18.277 -5.894 1.00 0.00 C ATOM 42 OG SER A 5 -6.347 17.715 -5.562 1.00 0.00 O ATOM 0 H SER A 5 -9.912 19.984 -5.507 1.00 0.00 H new ATOM 0 HA SER A 5 -7.777 18.853 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.338 17.482 -6.029 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.531 18.807 -6.843 1.00 0.00 H new ATOM 0 HG SER A 5 -6.064 17.103 -6.273 1.00 0.00 H new ATOM 48 N SER A 6 -6.649 21.032 -4.026 1.00 0.00 N ATOM 49 CA SER A 6 -5.981 22.327 -4.091 1.00 0.00 C ATOM 50 C SER A 6 -4.564 22.181 -4.636 1.00 0.00 C ATOM 51 O SER A 6 -4.111 22.991 -5.443 1.00 0.00 O ATOM 52 CB SER A 6 -5.942 22.974 -2.705 1.00 0.00 C ATOM 53 OG SER A 6 -5.143 22.219 -1.811 1.00 0.00 O ATOM 0 H SER A 6 -6.450 20.497 -3.181 1.00 0.00 H new ATOM 0 HA SER A 6 -6.548 22.967 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.547 23.987 -2.784 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.955 23.057 -2.311 1.00 0.00 H new ATOM 0 HG SER A 6 -5.133 22.655 -0.933 1.00 0.00 H new ATOM 59 N GLY A 7 -3.868 21.140 -4.188 1.00 0.00 N ATOM 60 CA GLY A 7 -2.510 20.905 -4.641 1.00 0.00 C ATOM 61 C GLY A 7 -1.518 20.853 -3.495 1.00 0.00 C ATOM 62 O GLY A 7 -1.109 19.774 -3.065 1.00 0.00 O ATOM 0 H GLY A 7 -4.221 20.455 -3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.472 19.966 -5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.219 21.695 -5.334 1.00 0.00 H new ATOM 66 N THR A 8 -1.127 22.023 -3.000 1.00 0.00 N ATOM 67 CA THR A 8 -0.174 22.107 -1.900 1.00 0.00 C ATOM 68 C THR A 8 -0.768 21.543 -0.614 1.00 0.00 C ATOM 69 O THR A 8 -1.740 22.075 -0.082 1.00 0.00 O ATOM 70 CB THR A 8 0.270 23.561 -1.652 1.00 0.00 C ATOM 71 OG1 THR A 8 1.213 23.608 -0.575 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.925 24.444 -1.324 1.00 0.00 C ATOM 0 H THR A 8 -1.456 22.926 -3.343 1.00 0.00 H new ATOM 0 HA THR A 8 0.694 21.513 -2.187 1.00 0.00 H new ATOM 0 HB THR A 8 0.739 23.934 -2.562 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.492 24.535 -0.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.586 25.466 -1.153 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.628 24.429 -2.157 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.418 24.070 -0.427 1.00 0.00 H new ATOM 80 N GLY A 9 -0.175 20.460 -0.119 1.00 0.00 N ATOM 81 CA GLY A 9 -0.659 19.842 1.101 1.00 0.00 C ATOM 82 C GLY A 9 -0.468 18.338 1.104 1.00 0.00 C ATOM 83 O GLY A 9 0.575 17.840 1.528 1.00 0.00 O ATOM 0 H GLY A 9 0.632 20.000 -0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.137 20.273 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.717 20.071 1.226 1.00 0.00 H new ATOM 87 N GLU A 10 -1.477 17.614 0.632 1.00 0.00 N ATOM 88 CA GLU A 10 -1.415 16.158 0.584 1.00 0.00 C ATOM 89 C GLU A 10 -0.140 15.690 -0.111 1.00 0.00 C ATOM 90 O GLU A 10 0.587 16.488 -0.702 1.00 0.00 O ATOM 91 CB GLU A 10 -2.641 15.596 -0.140 1.00 0.00 C ATOM 92 CG GLU A 10 -2.798 16.114 -1.560 1.00 0.00 C ATOM 93 CD GLU A 10 -3.876 15.379 -2.333 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.898 15.008 -1.718 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.698 15.175 -3.552 1.00 0.00 O ATOM 0 H GLU A 10 -2.347 18.011 0.277 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.406 15.787 1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.572 14.508 -0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.536 15.846 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.038 17.177 -1.531 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.848 16.016 -2.086 1.00 0.00 H new ATOM 102 N LYS A 11 0.124 14.390 -0.036 1.00 0.00 N ATOM 103 CA LYS A 11 1.310 13.812 -0.658 1.00 0.00 C ATOM 104 C LYS A 11 0.976 13.225 -2.026 1.00 0.00 C ATOM 105 O LYS A 11 0.171 12.302 -2.152 1.00 0.00 O ATOM 106 CB LYS A 11 1.907 12.728 0.242 1.00 0.00 C ATOM 107 CG LYS A 11 2.645 13.280 1.450 1.00 0.00 C ATOM 108 CD LYS A 11 1.714 13.461 2.637 1.00 0.00 C ATOM 109 CE LYS A 11 1.385 12.130 3.296 1.00 0.00 C ATOM 110 NZ LYS A 11 2.560 11.560 4.011 1.00 0.00 N ATOM 0 H LYS A 11 -0.468 13.716 0.450 1.00 0.00 H new ATOM 0 HA LYS A 11 2.043 14.608 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.108 12.070 0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.593 12.117 -0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.456 12.604 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.100 14.237 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.178 14.125 3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.793 13.943 2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.563 12.266 3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.043 11.424 2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.850 10.673 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.347 12.239 3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.305 11.369 5.001 1.00 0.00 H new ATOM 124 N PRO A 12 1.608 13.770 -3.076 1.00 0.00 N ATOM 125 CA PRO A 12 1.395 13.314 -4.452 1.00 0.00 C ATOM 126 C PRO A 12 1.975 11.925 -4.699 1.00 0.00 C ATOM 127 O PRO A 12 1.352 11.089 -5.354 1.00 0.00 O ATOM 128 CB PRO A 12 2.135 14.359 -5.291 1.00 0.00 C ATOM 129 CG PRO A 12 3.178 14.907 -4.379 1.00 0.00 C ATOM 130 CD PRO A 12 2.581 14.873 -2.999 1.00 0.00 C ATOM 0 HA PRO A 12 0.335 13.227 -4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.581 13.910 -6.179 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.459 15.142 -5.635 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.089 14.310 -4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.449 15.924 -4.662 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.339 14.688 -2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.099 15.817 -2.746 1.00 0.00 H new ATOM 138 N PHE A 13 3.170 11.685 -4.170 1.00 0.00 N ATOM 139 CA PHE A 13 3.834 10.397 -4.334 1.00 0.00 C ATOM 140 C PHE A 13 3.265 9.365 -3.364 1.00 0.00 C ATOM 141 O PHE A 13 3.285 9.561 -2.149 1.00 0.00 O ATOM 142 CB PHE A 13 5.341 10.545 -4.113 1.00 0.00 C ATOM 143 CG PHE A 13 6.042 11.268 -5.227 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.215 10.665 -6.462 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.528 12.552 -5.039 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.861 11.328 -7.488 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.174 13.221 -6.062 1.00 0.00 C ATOM 148 CZ PHE A 13 7.340 12.608 -7.288 1.00 0.00 C ATOM 0 H PHE A 13 3.699 12.365 -3.624 1.00 0.00 H new ATOM 0 HA PHE A 13 3.655 10.050 -5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.512 11.080 -3.179 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.782 9.555 -3.999 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.841 9.665 -6.625 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.401 13.036 -4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.991 10.846 -8.446 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.548 14.221 -5.902 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.844 13.128 -8.089 1.00 0.00 H new ATOM 158 N LYS A 14 2.758 8.266 -3.911 1.00 0.00 N ATOM 159 CA LYS A 14 2.184 7.201 -3.097 1.00 0.00 C ATOM 160 C LYS A 14 2.730 5.840 -3.517 1.00 0.00 C ATOM 161 O LYS A 14 2.819 5.536 -4.707 1.00 0.00 O ATOM 162 CB LYS A 14 0.658 7.208 -3.214 1.00 0.00 C ATOM 163 CG LYS A 14 0.025 8.536 -2.834 1.00 0.00 C ATOM 164 CD LYS A 14 -1.468 8.392 -2.591 1.00 0.00 C ATOM 165 CE LYS A 14 -1.768 8.063 -1.137 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.166 7.585 -0.953 1.00 0.00 N ATOM 0 H LYS A 14 2.733 8.089 -4.915 1.00 0.00 H new ATOM 0 HA LYS A 14 2.464 7.380 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.379 6.962 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.249 6.424 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.505 8.925 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.197 9.263 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.973 9.317 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.868 7.607 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.074 7.299 -0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.603 8.948 -0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.330 7.371 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.829 8.324 -1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.316 6.725 -1.519 1.00 0.00 H new ATOM 180 N CYS A 15 3.093 5.024 -2.534 1.00 0.00 N ATOM 181 CA CYS A 15 3.630 3.695 -2.801 1.00 0.00 C ATOM 182 C CYS A 15 2.598 2.825 -3.513 1.00 0.00 C ATOM 183 O CYS A 15 1.477 2.655 -3.034 1.00 0.00 O ATOM 184 CB CYS A 15 4.063 3.026 -1.495 1.00 0.00 C ATOM 185 SG CYS A 15 5.018 1.491 -1.727 1.00 0.00 S ATOM 0 H CYS A 15 3.025 5.260 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 15 4.498 3.804 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.663 3.731 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.176 2.803 -0.902 1.00 0.00 H new ATOM 190 N VAL A 16 2.985 2.276 -4.660 1.00 0.00 N ATOM 191 CA VAL A 16 2.096 1.423 -5.438 1.00 0.00 C ATOM 192 C VAL A 16 2.001 0.028 -4.830 1.00 0.00 C ATOM 193 O VAL A 16 1.429 -0.882 -5.428 1.00 0.00 O ATOM 194 CB VAL A 16 2.568 1.304 -6.899 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.794 0.407 -6.992 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.446 0.778 -7.781 1.00 0.00 C ATOM 0 H VAL A 16 3.909 2.407 -5.071 1.00 0.00 H new ATOM 0 HA VAL A 16 1.112 1.892 -5.420 1.00 0.00 H new ATOM 0 HB VAL A 16 2.844 2.297 -7.255 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.114 0.334 -8.032 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.601 0.830 -6.393 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.547 -0.587 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.798 0.701 -8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.137 -0.206 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.598 1.462 -7.738 1.00 0.00 H new ATOM 206 N GLU A 17 2.567 -0.131 -3.638 1.00 0.00 N ATOM 207 CA GLU A 17 2.547 -1.416 -2.949 1.00 0.00 C ATOM 208 C GLU A 17 1.651 -1.358 -1.715 1.00 0.00 C ATOM 209 O GLU A 17 0.961 -2.325 -1.389 1.00 0.00 O ATOM 210 CB GLU A 17 3.964 -1.826 -2.545 1.00 0.00 C ATOM 211 CG GLU A 17 4.944 -1.857 -3.706 1.00 0.00 C ATOM 212 CD GLU A 17 6.389 -1.908 -3.249 1.00 0.00 C ATOM 213 OE1 GLU A 17 6.799 -1.014 -2.479 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.109 -2.841 -3.661 1.00 0.00 O ATOM 0 H GLU A 17 3.045 0.613 -3.130 1.00 0.00 H new ATOM 0 HA GLU A 17 2.143 -2.160 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.332 -1.133 -1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.930 -2.813 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.734 -2.725 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.794 -0.974 -4.327 1.00 0.00 H new ATOM 221 N CYS A 18 1.667 -0.218 -1.033 1.00 0.00 N ATOM 222 CA CYS A 18 0.858 -0.032 0.166 1.00 0.00 C ATOM 223 C CYS A 18 0.002 1.226 0.054 1.00 0.00 C ATOM 224 O CYS A 18 -1.089 1.300 0.619 1.00 0.00 O ATOM 225 CB CYS A 18 1.754 0.055 1.403 1.00 0.00 C ATOM 226 SG CYS A 18 2.897 1.474 1.394 1.00 0.00 S ATOM 0 H CYS A 18 2.232 0.592 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 18 0.197 -0.893 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.125 0.115 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.334 -0.864 1.484 1.00 0.00 H new ATOM 231 N GLY A 19 0.504 2.214 -0.680 1.00 0.00 N ATOM 232 CA GLY A 19 -0.227 3.456 -0.853 1.00 0.00 C ATOM 233 C GLY A 19 0.189 4.518 0.146 1.00 0.00 C ATOM 234 O GLY A 19 -0.610 5.376 0.520 1.00 0.00 O ATOM 0 H GLY A 19 1.404 2.177 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.067 3.830 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.295 3.263 -0.750 1.00 0.00 H new ATOM 238 N LYS A 20 1.443 4.459 0.581 1.00 0.00 N ATOM 239 CA LYS A 20 1.965 5.422 1.544 1.00 0.00 C ATOM 240 C LYS A 20 1.952 6.833 0.963 1.00 0.00 C ATOM 241 O LYS A 20 1.451 7.057 -0.138 1.00 0.00 O ATOM 242 CB LYS A 20 3.389 5.042 1.956 1.00 0.00 C ATOM 243 CG LYS A 20 3.688 5.304 3.422 1.00 0.00 C ATOM 244 CD LYS A 20 5.145 5.682 3.635 1.00 0.00 C ATOM 245 CE LYS A 20 5.373 7.168 3.405 1.00 0.00 C ATOM 246 NZ LYS A 20 6.621 7.646 4.064 1.00 0.00 N ATOM 0 H LYS A 20 2.117 3.754 0.282 1.00 0.00 H new ATOM 0 HA LYS A 20 1.322 5.404 2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.550 3.985 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.097 5.601 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.046 6.105 3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.453 4.415 4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.446 5.419 4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.775 5.107 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.429 7.366 2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.521 7.730 3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.516 8.648 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.797 7.086 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.422 7.538 3.410 1.00 0.00 H new ATOM 260 N GLY A 21 2.508 7.781 1.712 1.00 0.00 N ATOM 261 CA GLY A 21 2.550 9.158 1.254 1.00 0.00 C ATOM 262 C GLY A 21 3.921 9.782 1.422 1.00 0.00 C ATOM 263 O GLY A 21 4.442 9.864 2.535 1.00 0.00 O ATOM 0 H GLY A 21 2.930 7.620 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.262 9.197 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.817 9.745 1.807 1.00 0.00 H new ATOM 267 N PHE A 22 4.509 10.223 0.314 1.00 0.00 N ATOM 268 CA PHE A 22 5.829 10.841 0.343 1.00 0.00 C ATOM 269 C PHE A 22 5.767 12.281 -0.158 1.00 0.00 C ATOM 270 O PHE A 22 4.698 12.782 -0.509 1.00 0.00 O ATOM 271 CB PHE A 22 6.812 10.034 -0.508 1.00 0.00 C ATOM 272 CG PHE A 22 6.863 8.578 -0.146 1.00 0.00 C ATOM 273 CD1 PHE A 22 5.850 7.717 -0.536 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.924 8.069 0.586 1.00 0.00 C ATOM 275 CE1 PHE A 22 5.894 6.376 -0.205 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.974 6.729 0.920 1.00 0.00 C ATOM 277 CZ PHE A 22 6.957 5.881 0.525 1.00 0.00 C ATOM 0 H PHE A 22 4.092 10.164 -0.615 1.00 0.00 H new ATOM 0 HA PHE A 22 6.176 10.850 1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.535 10.130 -1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.809 10.462 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.016 8.099 -1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.721 8.727 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.098 5.716 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.807 6.345 1.489 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.993 4.834 0.786 1.00 0.00 H new ATOM 287 N SER A 23 6.920 12.941 -0.189 1.00 0.00 N ATOM 288 CA SER A 23 6.997 14.324 -0.643 1.00 0.00 C ATOM 289 C SER A 23 7.836 14.433 -1.912 1.00 0.00 C ATOM 290 O SER A 23 7.712 15.395 -2.671 1.00 0.00 O ATOM 291 CB SER A 23 7.592 15.211 0.453 1.00 0.00 C ATOM 292 OG SER A 23 8.873 14.748 0.844 1.00 0.00 O ATOM 0 H SER A 23 7.814 12.540 0.095 1.00 0.00 H new ATOM 0 HA SER A 23 5.986 14.664 -0.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.667 16.237 0.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.927 15.223 1.317 1.00 0.00 H new ATOM 0 HG SER A 23 9.232 15.332 1.544 1.00 0.00 H new ATOM 298 N ARG A 24 8.691 13.441 -2.136 1.00 0.00 N ATOM 299 CA ARG A 24 9.553 13.425 -3.312 1.00 0.00 C ATOM 300 C ARG A 24 9.596 12.032 -3.935 1.00 0.00 C ATOM 301 O ARG A 24 8.897 11.121 -3.492 1.00 0.00 O ATOM 302 CB ARG A 24 10.967 13.873 -2.941 1.00 0.00 C ATOM 303 CG ARG A 24 11.504 13.214 -1.681 1.00 0.00 C ATOM 304 CD ARG A 24 13.025 13.210 -1.659 1.00 0.00 C ATOM 305 NE ARG A 24 13.572 14.539 -1.397 1.00 0.00 N ATOM 306 CZ ARG A 24 14.834 14.758 -1.047 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.676 13.742 -0.918 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.257 15.996 -0.826 1.00 0.00 N ATOM 0 H ARG A 24 8.806 12.637 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 24 9.140 14.119 -4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.638 13.652 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.973 14.955 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.128 13.742 -0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.135 12.190 -1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.375 12.517 -0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.400 12.845 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 24 12.950 15.343 -1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.355 12.789 -1.088 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.645 13.914 -0.649 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.613 16.780 -0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.227 16.163 -0.557 1.00 0.00 H new ATOM 322 N ARG A 25 10.421 11.876 -4.965 1.00 0.00 N ATOM 323 CA ARG A 25 10.554 10.596 -5.650 1.00 0.00 C ATOM 324 C ARG A 25 11.464 9.653 -4.868 1.00 0.00 C ATOM 325 O ARG A 25 11.081 8.528 -4.547 1.00 0.00 O ATOM 326 CB ARG A 25 11.109 10.803 -7.061 1.00 0.00 C ATOM 327 CG ARG A 25 10.165 11.560 -7.981 1.00 0.00 C ATOM 328 CD ARG A 25 10.783 11.783 -9.352 1.00 0.00 C ATOM 329 NE ARG A 25 9.994 12.704 -10.165 1.00 0.00 N ATOM 330 CZ ARG A 25 10.059 12.755 -11.491 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.873 11.941 -12.149 1.00 0.00 N ATOM 332 NH2 ARG A 25 9.309 13.621 -12.161 1.00 0.00 N ATOM 0 H ARG A 25 11.007 12.620 -5.343 1.00 0.00 H new ATOM 0 HA ARG A 25 9.564 10.145 -5.719 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.052 11.346 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.331 9.831 -7.502 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.234 11.003 -8.087 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.913 12.521 -7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.793 12.177 -9.235 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.872 10.828 -9.869 1.00 0.00 H new ATOM 0 HE ARG A 25 9.358 13.343 -9.689 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.451 11.274 -11.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.921 11.982 -13.167 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.682 14.249 -11.658 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.360 13.659 -13.179 1.00 0.00 H new ATOM 346 N SER A 26 12.671 10.120 -4.565 1.00 0.00 N ATOM 347 CA SER A 26 13.638 9.317 -3.824 1.00 0.00 C ATOM 348 C SER A 26 13.003 8.723 -2.570 1.00 0.00 C ATOM 349 O SER A 26 13.006 7.508 -2.376 1.00 0.00 O ATOM 350 CB SER A 26 14.851 10.166 -3.441 1.00 0.00 C ATOM 351 OG SER A 26 16.002 9.359 -3.263 1.00 0.00 O ATOM 0 H SER A 26 13.003 11.050 -4.821 1.00 0.00 H new ATOM 0 HA SER A 26 13.964 8.500 -4.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.039 10.908 -4.217 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.641 10.713 -2.522 1.00 0.00 H new ATOM 0 HG SER A 26 16.764 9.925 -3.020 1.00 0.00 H new ATOM 357 N ALA A 27 12.459 9.590 -1.723 1.00 0.00 N ATOM 358 CA ALA A 27 11.818 9.152 -0.489 1.00 0.00 C ATOM 359 C ALA A 27 10.904 7.957 -0.738 1.00 0.00 C ATOM 360 O ALA A 27 10.777 7.072 0.108 1.00 0.00 O ATOM 361 CB ALA A 27 11.034 10.297 0.135 1.00 0.00 C ATOM 0 H ALA A 27 12.449 10.600 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 27 12.599 8.840 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.561 9.955 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.711 11.122 0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.268 10.636 -0.562 1.00 0.00 H new ATOM 367 N LEU A 28 10.269 7.938 -1.905 1.00 0.00 N ATOM 368 CA LEU A 28 9.365 6.852 -2.266 1.00 0.00 C ATOM 369 C LEU A 28 10.134 5.683 -2.873 1.00 0.00 C ATOM 370 O LEU A 28 9.768 4.523 -2.687 1.00 0.00 O ATOM 371 CB LEU A 28 8.307 7.349 -3.253 1.00 0.00 C ATOM 372 CG LEU A 28 7.608 6.273 -4.086 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.831 5.324 -3.187 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.686 6.911 -5.115 1.00 0.00 C ATOM 0 H LEU A 28 10.364 8.662 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 28 8.871 6.506 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.548 7.898 -2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.778 8.058 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 28 8.368 5.699 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.340 4.565 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.515 4.842 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.080 5.884 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.197 6.131 -5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.931 7.510 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.268 7.550 -5.779 1.00 0.00 H new ATOM 386 N ASN A 29 11.202 5.997 -3.598 1.00 0.00 N ATOM 387 CA ASN A 29 12.025 4.972 -4.231 1.00 0.00 C ATOM 388 C ASN A 29 12.740 4.124 -3.183 1.00 0.00 C ATOM 389 O ASN A 29 12.939 2.924 -3.370 1.00 0.00 O ATOM 390 CB ASN A 29 13.049 5.617 -5.167 1.00 0.00 C ATOM 391 CG ASN A 29 12.402 6.246 -6.386 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.500 5.668 -6.992 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.861 7.438 -6.750 1.00 0.00 N ATOM 0 H ASN A 29 11.518 6.953 -3.762 1.00 0.00 H new ATOM 0 HA ASN A 29 11.370 4.323 -4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.607 6.378 -4.622 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.768 4.864 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.464 7.911 -7.562 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.610 7.880 -6.218 1.00 0.00 H new ATOM 400 N VAL A 30 13.123 4.757 -2.079 1.00 0.00 N ATOM 401 CA VAL A 30 13.815 4.062 -1.000 1.00 0.00 C ATOM 402 C VAL A 30 12.869 3.127 -0.254 1.00 0.00 C ATOM 403 O VAL A 30 13.211 1.979 0.030 1.00 0.00 O ATOM 404 CB VAL A 30 14.433 5.055 0.002 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.367 5.986 0.559 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.140 4.309 1.124 1.00 0.00 C ATOM 0 H VAL A 30 12.966 5.750 -1.908 1.00 0.00 H new ATOM 0 HA VAL A 30 14.612 3.478 -1.460 1.00 0.00 H new ATOM 0 HB VAL A 30 15.172 5.661 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.823 6.680 1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.911 6.546 -0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.602 5.400 1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.571 5.026 1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.424 3.677 1.648 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.933 3.689 0.706 1.00 0.00 H new ATOM 416 N HIS A 31 11.678 3.626 0.059 1.00 0.00 N ATOM 417 CA HIS A 31 10.681 2.835 0.772 1.00 0.00 C ATOM 418 C HIS A 31 10.277 1.609 -0.042 1.00 0.00 C ATOM 419 O HIS A 31 9.824 0.606 0.510 1.00 0.00 O ATOM 420 CB HIS A 31 9.449 3.685 1.080 1.00 0.00 C ATOM 421 CG HIS A 31 8.257 2.883 1.502 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.086 2.406 2.784 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.172 2.474 0.803 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.948 1.738 2.856 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.374 1.765 1.666 1.00 0.00 N ATOM 0 H HIS A 31 11.379 4.574 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 31 11.124 2.498 1.709 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.696 4.395 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.190 4.268 0.196 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.737 2.547 3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.972 2.669 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.554 1.253 3.737 1.00 0.00 H new ATOM 433 N HIS A 32 10.443 1.698 -1.358 1.00 0.00 N ATOM 434 CA HIS A 32 10.096 0.596 -2.249 1.00 0.00 C ATOM 435 C HIS A 32 10.939 -0.638 -1.941 1.00 0.00 C ATOM 436 O HIS A 32 10.425 -1.755 -1.879 1.00 0.00 O ATOM 437 CB HIS A 32 10.291 1.010 -3.707 1.00 0.00 C ATOM 438 CG HIS A 32 9.080 1.648 -4.316 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.908 1.791 -5.676 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.976 2.180 -3.741 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.752 2.385 -5.912 1.00 0.00 C ATOM 442 NE2 HIS A 32 7.166 2.631 -4.754 1.00 0.00 N ATOM 0 H HIS A 32 10.815 2.521 -1.831 1.00 0.00 H new ATOM 0 HA HIS A 32 9.047 0.347 -2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.128 1.705 -3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.562 0.131 -4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.570 1.486 -6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.770 2.239 -2.682 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.354 2.628 -6.886 1.00 0.00 H new ATOM 450 N LYS A 33 12.237 -0.429 -1.750 1.00 0.00 N ATOM 451 CA LYS A 33 13.153 -1.523 -1.449 1.00 0.00 C ATOM 452 C LYS A 33 12.668 -2.322 -0.244 1.00 0.00 C ATOM 453 O LYS A 33 13.001 -3.498 -0.091 1.00 0.00 O ATOM 454 CB LYS A 33 14.559 -0.980 -1.181 1.00 0.00 C ATOM 455 CG LYS A 33 15.357 -0.710 -2.445 1.00 0.00 C ATOM 456 CD LYS A 33 15.176 0.721 -2.924 1.00 0.00 C ATOM 457 CE LYS A 33 16.226 1.645 -2.327 1.00 0.00 C ATOM 458 NZ LYS A 33 17.598 1.301 -2.792 1.00 0.00 N ATOM 0 H LYS A 33 12.679 0.489 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 33 13.185 -2.185 -2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.480 -0.057 -0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.104 -1.694 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.414 -0.901 -2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.043 -1.399 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.238 0.752 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.182 1.074 -2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.999 2.676 -2.598 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.186 1.585 -1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.210 2.139 -2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.984 0.537 -2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.560 0.986 -3.783 1.00 0.00 H new ATOM 472 N LEU A 34 11.878 -1.677 0.609 1.00 0.00 N ATOM 473 CA LEU A 34 11.345 -2.329 1.800 1.00 0.00 C ATOM 474 C LEU A 34 10.342 -3.415 1.424 1.00 0.00 C ATOM 475 O LEU A 34 10.305 -4.480 2.041 1.00 0.00 O ATOM 476 CB LEU A 34 10.680 -1.299 2.715 1.00 0.00 C ATOM 477 CG LEU A 34 11.557 -0.126 3.154 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.776 0.816 4.057 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.807 -0.630 3.861 1.00 0.00 C ATOM 0 H LEU A 34 11.593 -0.704 0.498 1.00 0.00 H new ATOM 0 HA LEU A 34 12.175 -2.795 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.804 -0.900 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.322 -1.813 3.607 1.00 0.00 H new ATOM 0 HG LEU A 34 11.863 0.426 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.416 1.645 4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.912 1.204 3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.439 0.276 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.419 0.218 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.520 -1.206 4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.378 -1.264 3.183 1.00 0.00 H new ATOM 491 N HIS A 35 9.532 -3.139 0.407 1.00 0.00 N ATOM 492 CA HIS A 35 8.530 -4.093 -0.053 1.00 0.00 C ATOM 493 C HIS A 35 9.191 -5.285 -0.740 1.00 0.00 C ATOM 494 O HIS A 35 8.968 -6.436 -0.361 1.00 0.00 O ATOM 495 CB HIS A 35 7.552 -3.415 -1.012 1.00 0.00 C ATOM 496 CG HIS A 35 6.444 -2.683 -0.319 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.267 -3.290 0.067 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.339 -1.388 0.058 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.486 -2.399 0.651 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.113 -1.237 0.658 1.00 0.00 N ATOM 0 H HIS A 35 9.550 -2.262 -0.114 1.00 0.00 H new ATOM 0 HA HIS A 35 7.982 -4.455 0.817 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.100 -2.715 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.122 -4.168 -1.672 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.036 -4.273 -0.076 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.081 -0.617 -0.086 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.502 -2.589 1.054 1.00 0.00 H new ATOM 508 N THR A 36 10.004 -5.003 -1.752 1.00 0.00 N ATOM 509 CA THR A 36 10.695 -6.050 -2.493 1.00 0.00 C ATOM 510 C THR A 36 11.956 -6.499 -1.764 1.00 0.00 C ATOM 511 O THR A 36 12.816 -5.684 -1.431 1.00 0.00 O ATOM 512 CB THR A 36 11.075 -5.580 -3.910 1.00 0.00 C ATOM 513 OG1 THR A 36 11.889 -6.567 -4.552 1.00 0.00 O ATOM 514 CG2 THR A 36 11.820 -4.255 -3.859 1.00 0.00 C ATOM 0 H THR A 36 10.200 -4.057 -2.078 1.00 0.00 H new ATOM 0 HA THR A 36 10.004 -6.890 -2.570 1.00 0.00 H new ATOM 0 HB THR A 36 10.157 -5.440 -4.481 1.00 0.00 H new ATOM 0 HG1 THR A 36 12.125 -6.261 -5.453 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.078 -3.943 -4.871 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.186 -3.499 -3.397 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.731 -4.372 -3.272 1.00 0.00 H new ATOM 522 N GLY A 37 12.062 -7.802 -1.519 1.00 0.00 N ATOM 523 CA GLY A 37 13.223 -8.336 -0.831 1.00 0.00 C ATOM 524 C GLY A 37 13.129 -9.833 -0.613 1.00 0.00 C ATOM 525 O GLY A 37 13.947 -10.593 -1.129 1.00 0.00 O ATOM 0 H GLY A 37 11.364 -8.497 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.119 -8.112 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.332 -7.838 0.132 1.00 0.00 H new ATOM 529 N GLU A 38 12.130 -10.256 0.155 1.00 0.00 N ATOM 530 CA GLU A 38 11.936 -11.673 0.442 1.00 0.00 C ATOM 531 C GLU A 38 11.117 -12.343 -0.658 1.00 0.00 C ATOM 532 O GLU A 38 10.151 -11.772 -1.164 1.00 0.00 O ATOM 533 CB GLU A 38 11.240 -11.852 1.793 1.00 0.00 C ATOM 534 CG GLU A 38 12.065 -11.365 2.972 1.00 0.00 C ATOM 535 CD GLU A 38 11.542 -11.876 4.300 1.00 0.00 C ATOM 536 OE1 GLU A 38 11.235 -13.083 4.393 1.00 0.00 O ATOM 537 OE2 GLU A 38 11.441 -11.068 5.248 1.00 0.00 O ATOM 0 H GLU A 38 11.443 -9.639 0.589 1.00 0.00 H new ATOM 0 HA GLU A 38 12.916 -12.148 0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.292 -11.315 1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.007 -12.907 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.099 -11.686 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.069 -10.275 2.982 1.00 0.00 H new ATOM 544 N LYS A 39 11.511 -13.558 -1.023 1.00 0.00 N ATOM 545 CA LYS A 39 10.815 -14.309 -2.062 1.00 0.00 C ATOM 546 C LYS A 39 10.463 -15.711 -1.576 1.00 0.00 C ATOM 547 O LYS A 39 11.128 -16.279 -0.710 1.00 0.00 O ATOM 548 CB LYS A 39 11.678 -14.395 -3.322 1.00 0.00 C ATOM 549 CG LYS A 39 13.024 -15.061 -3.093 1.00 0.00 C ATOM 550 CD LYS A 39 14.072 -14.058 -2.641 1.00 0.00 C ATOM 551 CE LYS A 39 14.505 -13.152 -3.783 1.00 0.00 C ATOM 552 NZ LYS A 39 15.659 -13.719 -4.535 1.00 0.00 N ATOM 0 H LYS A 39 12.309 -14.044 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 39 9.890 -13.783 -2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.134 -14.948 -4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.841 -13.390 -3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.921 -15.844 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.354 -15.543 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.671 -13.453 -1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.939 -14.588 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.667 -13.000 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.775 -12.173 -3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.468 -13.068 -4.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.921 -14.639 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.394 -13.846 -5.533 1.00 0.00 H new ATOM 566 N PRO A 40 9.393 -16.285 -2.147 1.00 0.00 N ATOM 567 CA PRO A 40 8.931 -17.629 -1.790 1.00 0.00 C ATOM 568 C PRO A 40 9.889 -18.717 -2.262 1.00 0.00 C ATOM 569 O PRO A 40 10.217 -19.637 -1.512 1.00 0.00 O ATOM 570 CB PRO A 40 7.588 -17.747 -2.516 1.00 0.00 C ATOM 571 CG PRO A 40 7.694 -16.804 -3.664 1.00 0.00 C ATOM 572 CD PRO A 40 8.554 -15.666 -3.187 1.00 0.00 C ATOM 0 HA PRO A 40 8.861 -17.762 -0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.410 -18.767 -2.857 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.759 -17.481 -1.860 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.139 -17.293 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.710 -16.448 -3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.156 -15.251 -3.995 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.954 -14.849 -2.786 1.00 0.00 H new ATOM 580 N SER A 41 10.335 -18.606 -3.509 1.00 0.00 N ATOM 581 CA SER A 41 11.254 -19.582 -4.082 1.00 0.00 C ATOM 582 C SER A 41 12.445 -18.889 -4.737 1.00 0.00 C ATOM 583 O SER A 41 12.447 -18.639 -5.941 1.00 0.00 O ATOM 584 CB SER A 41 10.529 -20.454 -5.109 1.00 0.00 C ATOM 585 OG SER A 41 9.847 -21.525 -4.479 1.00 0.00 O ATOM 0 H SER A 41 10.075 -17.850 -4.142 1.00 0.00 H new ATOM 0 HA SER A 41 11.623 -20.214 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.819 -19.846 -5.670 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.248 -20.849 -5.827 1.00 0.00 H new ATOM 0 HG SER A 41 9.391 -22.066 -5.157 1.00 0.00 H new ATOM 591 N GLY A 42 13.457 -18.581 -3.932 1.00 0.00 N ATOM 592 CA GLY A 42 14.641 -17.919 -4.450 1.00 0.00 C ATOM 593 C GLY A 42 15.898 -18.744 -4.257 1.00 0.00 C ATOM 594 O GLY A 42 15.912 -19.729 -3.518 1.00 0.00 O ATOM 0 H GLY A 42 13.479 -18.778 -2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.504 -17.715 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.762 -16.956 -3.953 1.00 0.00 H new ATOM 598 N PRO A 43 16.983 -18.343 -4.934 1.00 0.00 N ATOM 599 CA PRO A 43 18.271 -19.039 -4.851 1.00 0.00 C ATOM 600 C PRO A 43 18.936 -18.867 -3.490 1.00 0.00 C ATOM 601 O PRO A 43 19.365 -17.771 -3.132 1.00 0.00 O ATOM 602 CB PRO A 43 19.108 -18.369 -5.944 1.00 0.00 C ATOM 603 CG PRO A 43 18.509 -17.014 -6.103 1.00 0.00 C ATOM 604 CD PRO A 43 17.038 -17.177 -5.833 1.00 0.00 C ATOM 0 HA PRO A 43 18.161 -20.116 -4.979 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.158 -18.307 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.066 -18.932 -6.876 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.957 -16.305 -5.407 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.681 -16.627 -7.107 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.615 -16.288 -5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.478 -17.351 -6.752 1.00 0.00 H new ATOM 612 N SER A 44 19.018 -19.958 -2.735 1.00 0.00 N ATOM 613 CA SER A 44 19.628 -19.927 -1.411 1.00 0.00 C ATOM 614 C SER A 44 21.117 -19.606 -1.506 1.00 0.00 C ATOM 615 O SER A 44 21.904 -20.404 -2.014 1.00 0.00 O ATOM 616 CB SER A 44 19.429 -21.268 -0.702 1.00 0.00 C ATOM 617 OG SER A 44 20.126 -22.306 -1.369 1.00 0.00 O ATOM 0 H SER A 44 18.670 -20.874 -3.018 1.00 0.00 H new ATOM 0 HA SER A 44 19.140 -19.142 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.779 -21.194 0.328 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.366 -21.507 -0.661 1.00 0.00 H new ATOM 0 HG SER A 44 20.884 -21.927 -1.862 1.00 0.00 H new ATOM 623 N SER A 45 21.495 -18.431 -1.014 1.00 0.00 N ATOM 624 CA SER A 45 22.888 -18.001 -1.046 1.00 0.00 C ATOM 625 C SER A 45 23.520 -18.099 0.339 1.00 0.00 C ATOM 626 O SER A 45 22.844 -18.400 1.322 1.00 0.00 O ATOM 627 CB SER A 45 22.989 -16.564 -1.564 1.00 0.00 C ATOM 628 OG SER A 45 22.495 -15.642 -0.608 1.00 0.00 O ATOM 0 H SER A 45 20.856 -17.759 -0.588 1.00 0.00 H new ATOM 0 HA SER A 45 23.430 -18.663 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.028 -16.330 -1.797 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.425 -16.468 -2.492 1.00 0.00 H new ATOM 0 HG SER A 45 22.572 -14.731 -0.962 1.00 0.00 H new ATOM 634 N GLY A 46 24.822 -17.843 0.408 1.00 0.00 N ATOM 635 CA GLY A 46 25.525 -17.908 1.677 1.00 0.00 C ATOM 636 C GLY A 46 26.735 -16.995 1.717 1.00 0.00 C ATOM 637 O GLY A 46 26.831 -16.091 0.889 1.00 0.00 O ATOM 0 H GLY A 46 25.403 -17.592 -0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.842 -17.636 2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.842 -18.935 1.861 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.973 0.803 0.520 1.00 0.00 ZN