USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 13 GLN : amide:sc= 0.015 X(o=0.015,f=-0.13) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.12 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0503 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 56:sc= 1.67 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0948 USER MOD Single : A 24 SER OG : rot 71:sc= 0.184 USER MOD Single : A 26 HIS : no HD1:sc= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 157:sc= -0.0653 (180deg=-0.364) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.975 4.326 -5.679 1.00 0.00 N ATOM 2 CA GLY A 1 13.177 3.337 -6.439 1.00 0.00 C ATOM 3 C GLY A 1 12.326 2.480 -5.529 1.00 0.00 C ATOM 4 O GLY A 1 12.453 2.557 -4.306 1.00 0.00 O ATOM 0 H1 GLY A 1 13.683 5.287 -5.948 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.819 4.189 -4.660 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.984 4.197 -5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.537 3.857 -7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.845 2.699 -7.018 1.00 0.00 H new ATOM 10 N SER A 2 11.449 1.681 -6.120 1.00 0.00 N ATOM 11 CA SER A 2 10.558 0.822 -5.357 1.00 0.00 C ATOM 12 C SER A 2 11.288 -0.427 -4.877 1.00 0.00 C ATOM 13 O SER A 2 12.185 -0.928 -5.559 1.00 0.00 O ATOM 14 CB SER A 2 9.352 0.434 -6.215 1.00 0.00 C ATOM 15 OG SER A 2 9.180 1.344 -7.292 1.00 0.00 O ATOM 0 H SER A 2 11.336 1.611 -7.131 1.00 0.00 H new ATOM 0 HA SER A 2 10.213 1.370 -4.481 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.488 -0.575 -6.605 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.453 0.419 -5.599 1.00 0.00 H new ATOM 0 HG SER A 2 8.404 1.075 -7.827 1.00 0.00 H new ATOM 21 N THR A 3 10.895 -0.925 -3.707 1.00 0.00 N ATOM 22 CA THR A 3 11.497 -2.118 -3.122 1.00 0.00 C ATOM 23 C THR A 3 12.998 -1.919 -2.899 1.00 0.00 C ATOM 24 O THR A 3 13.823 -2.745 -3.301 1.00 0.00 O ATOM 25 CB THR A 3 11.245 -3.357 -4.008 1.00 0.00 C ATOM 26 OG1 THR A 3 9.954 -3.248 -4.624 1.00 0.00 O ATOM 27 CG2 THR A 3 11.311 -4.640 -3.194 1.00 0.00 C ATOM 0 H THR A 3 10.153 -0.514 -3.140 1.00 0.00 H new ATOM 0 HA THR A 3 11.025 -2.288 -2.154 1.00 0.00 H new ATOM 0 HB THR A 3 12.023 -3.396 -4.771 1.00 0.00 H new ATOM 0 HG1 THR A 3 9.793 -4.033 -5.188 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.129 -5.494 -3.846 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.298 -4.733 -2.741 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.553 -4.614 -2.411 1.00 0.00 H new ATOM 35 N ARG A 4 13.341 -0.801 -2.271 1.00 0.00 N ATOM 36 CA ARG A 4 14.735 -0.473 -2.002 1.00 0.00 C ATOM 37 C ARG A 4 15.137 -0.907 -0.595 1.00 0.00 C ATOM 38 O ARG A 4 14.410 -0.663 0.369 1.00 0.00 O ATOM 39 CB ARG A 4 14.982 1.033 -2.185 1.00 0.00 C ATOM 40 CG ARG A 4 14.202 1.917 -1.222 1.00 0.00 C ATOM 41 CD ARG A 4 15.125 2.670 -0.273 1.00 0.00 C ATOM 42 NE ARG A 4 14.590 2.718 1.088 1.00 0.00 N ATOM 43 CZ ARG A 4 15.006 3.564 2.028 1.00 0.00 C ATOM 44 NH1 ARG A 4 15.985 4.422 1.776 1.00 0.00 N ATOM 45 NH2 ARG A 4 14.443 3.540 3.233 1.00 0.00 N ATOM 0 H ARG A 4 12.672 -0.106 -1.938 1.00 0.00 H new ATOM 0 HA ARG A 4 15.351 -1.017 -2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 4 16.047 1.232 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.722 1.311 -3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.602 2.630 -1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.509 1.304 -0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.103 2.190 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 4 15.273 3.685 -0.641 1.00 0.00 H new ATOM 0 HE ARG A 4 13.850 2.060 1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.426 4.437 0.856 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.298 5.067 2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.696 2.875 3.434 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.759 4.186 3.956 1.00 0.00 H new ATOM 59 N GLY A 5 16.308 -1.527 -0.486 1.00 0.00 N ATOM 60 CA GLY A 5 16.832 -1.943 0.808 1.00 0.00 C ATOM 61 C GLY A 5 15.942 -2.945 1.517 1.00 0.00 C ATOM 62 O GLY A 5 15.996 -4.148 1.243 1.00 0.00 O ATOM 0 H GLY A 5 16.910 -1.752 -1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.821 -2.379 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.957 -1.065 1.442 1.00 0.00 H new ATOM 66 N SER A 6 15.114 -2.448 2.422 1.00 0.00 N ATOM 67 CA SER A 6 14.206 -3.291 3.184 1.00 0.00 C ATOM 68 C SER A 6 12.811 -2.680 3.192 1.00 0.00 C ATOM 69 O SER A 6 11.906 -3.158 3.876 1.00 0.00 O ATOM 70 CB SER A 6 14.722 -3.457 4.612 1.00 0.00 C ATOM 71 OG SER A 6 15.804 -2.571 4.872 1.00 0.00 O ATOM 0 H SER A 6 15.052 -1.455 2.648 1.00 0.00 H new ATOM 0 HA SER A 6 14.154 -4.274 2.715 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.914 -3.266 5.318 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.045 -4.486 4.768 1.00 0.00 H new ATOM 0 HG SER A 6 16.115 -2.696 5.793 1.00 0.00 H new ATOM 77 N THR A 7 12.630 -1.678 2.354 1.00 0.00 N ATOM 78 CA THR A 7 11.334 -1.052 2.170 1.00 0.00 C ATOM 79 C THR A 7 10.661 -1.606 0.923 1.00 0.00 C ATOM 80 O THR A 7 10.997 -1.216 -0.195 1.00 0.00 O ATOM 81 CB THR A 7 11.457 0.477 2.056 1.00 0.00 C ATOM 82 OG1 THR A 7 12.823 0.840 1.828 1.00 0.00 O ATOM 83 CG2 THR A 7 10.954 1.155 3.320 1.00 0.00 C ATOM 0 H THR A 7 13.374 -1.276 1.783 1.00 0.00 H new ATOM 0 HA THR A 7 10.727 -1.279 3.047 1.00 0.00 H new ATOM 0 HB THR A 7 10.846 0.808 1.216 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.155 0.379 1.029 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.051 2.236 3.216 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.907 0.898 3.479 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.543 0.818 4.173 1.00 0.00 H new ATOM 91 N GLY A 8 9.800 -2.593 1.115 1.00 0.00 N ATOM 92 CA GLY A 8 9.140 -3.240 -0.001 1.00 0.00 C ATOM 93 C GLY A 8 9.132 -4.745 0.138 1.00 0.00 C ATOM 94 O GLY A 8 9.327 -5.477 -0.834 1.00 0.00 O ATOM 0 H GLY A 8 9.544 -2.961 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.115 -2.878 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.643 -2.965 -0.928 1.00 0.00 H new ATOM 98 N ILE A 9 8.869 -5.204 1.347 1.00 0.00 N ATOM 99 CA ILE A 9 8.756 -6.627 1.630 1.00 0.00 C ATOM 100 C ILE A 9 7.410 -7.153 1.137 1.00 0.00 C ATOM 101 O ILE A 9 6.506 -6.362 0.861 1.00 0.00 O ATOM 102 CB ILE A 9 8.901 -6.900 3.145 1.00 0.00 C ATOM 103 CG1 ILE A 9 9.912 -5.936 3.771 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.330 -8.337 3.395 1.00 0.00 C ATOM 105 CD1 ILE A 9 9.639 -5.636 5.229 1.00 0.00 C ATOM 0 H ILE A 9 8.728 -4.605 2.160 1.00 0.00 H new ATOM 0 HA ILE A 9 9.560 -7.144 1.106 1.00 0.00 H new ATOM 0 HB ILE A 9 7.928 -6.741 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.912 -6.359 3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.907 -5.002 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.426 -8.507 4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.582 -9.016 2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.290 -8.520 2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.394 -4.947 5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.653 -5.183 5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.673 -6.562 5.804 1.00 0.00 H new ATOM 117 N LYS A 10 7.283 -8.481 1.029 1.00 0.00 N ATOM 118 CA LYS A 10 6.040 -9.122 0.587 1.00 0.00 C ATOM 119 C LYS A 10 5.796 -8.894 -0.903 1.00 0.00 C ATOM 120 O LYS A 10 6.210 -7.883 -1.468 1.00 0.00 O ATOM 121 CB LYS A 10 4.844 -8.627 1.403 1.00 0.00 C ATOM 122 CG LYS A 10 4.428 -9.591 2.497 1.00 0.00 C ATOM 123 CD LYS A 10 4.332 -8.895 3.844 1.00 0.00 C ATOM 124 CE LYS A 10 5.511 -9.244 4.737 1.00 0.00 C ATOM 125 NZ LYS A 10 5.237 -8.912 6.157 1.00 0.00 N ATOM 0 H LYS A 10 8.034 -9.137 1.244 1.00 0.00 H new ATOM 0 HA LYS A 10 6.151 -10.194 0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.091 -7.664 1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.000 -8.460 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.465 -10.035 2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.148 -10.407 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.294 -7.816 3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.403 -9.182 4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.734 -10.307 4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.396 -8.704 4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.062 -9.163 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.049 -7.893 6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.407 -9.447 6.485 1.00 0.00 H new ATOM 139 N PRO A 11 5.177 -9.871 -1.581 1.00 0.00 N ATOM 140 CA PRO A 11 4.914 -9.795 -3.021 1.00 0.00 C ATOM 141 C PRO A 11 3.986 -8.639 -3.382 1.00 0.00 C ATOM 142 O PRO A 11 3.918 -8.220 -4.541 1.00 0.00 O ATOM 143 CB PRO A 11 4.248 -11.140 -3.342 1.00 0.00 C ATOM 144 CG PRO A 11 3.739 -11.639 -2.036 1.00 0.00 C ATOM 145 CD PRO A 11 4.710 -11.144 -1.006 1.00 0.00 C ATOM 0 HA PRO A 11 5.827 -9.615 -3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.438 -11.018 -4.061 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.960 -11.838 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.734 -11.265 -1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.681 -12.727 -2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.232 -10.999 -0.037 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.531 -11.845 -0.855 1.00 0.00 H new ATOM 153 N PHE A 12 3.269 -8.133 -2.387 1.00 0.00 N ATOM 154 CA PHE A 12 2.336 -7.040 -2.597 1.00 0.00 C ATOM 155 C PHE A 12 2.670 -5.855 -1.702 1.00 0.00 C ATOM 156 O PHE A 12 2.019 -5.624 -0.687 1.00 0.00 O ATOM 157 CB PHE A 12 0.907 -7.504 -2.325 1.00 0.00 C ATOM 158 CG PHE A 12 0.527 -8.751 -3.068 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.580 -8.794 -4.454 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.123 -9.881 -2.381 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.232 -9.944 -5.135 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.225 -11.032 -3.056 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.170 -11.064 -4.435 1.00 0.00 C ATOM 0 H PHE A 12 3.318 -8.465 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 12 2.421 -6.723 -3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.788 -7.678 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.217 -6.705 -2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.896 -7.921 -5.005 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.079 -9.862 -1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.274 -9.967 -6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.540 -11.907 -2.507 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.441 -11.965 -4.966 1.00 0.00 H new ATOM 173 N GLN A 13 3.664 -5.087 -2.099 1.00 0.00 N ATOM 174 CA GLN A 13 4.023 -3.884 -1.386 1.00 0.00 C ATOM 175 C GLN A 13 3.325 -2.691 -2.028 1.00 0.00 C ATOM 176 O GLN A 13 2.977 -2.742 -3.211 1.00 0.00 O ATOM 177 CB GLN A 13 5.535 -3.714 -1.431 1.00 0.00 C ATOM 178 CG GLN A 13 6.049 -3.213 -2.763 1.00 0.00 C ATOM 179 CD GLN A 13 6.523 -4.334 -3.667 1.00 0.00 C ATOM 180 OE1 GLN A 13 6.003 -4.521 -4.767 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.502 -5.096 -3.206 1.00 0.00 N ATOM 0 H GLN A 13 4.240 -5.279 -2.919 1.00 0.00 H new ATOM 0 HA GLN A 13 3.707 -3.951 -0.345 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.837 -3.017 -0.649 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.007 -4.670 -1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.259 -2.656 -3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.871 -2.517 -2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.906 -4.908 -2.289 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.852 -5.872 -3.768 1.00 0.00 H new ATOM 190 N CYS A 14 3.135 -1.618 -1.271 1.00 0.00 N ATOM 191 CA CYS A 14 2.516 -0.427 -1.828 1.00 0.00 C ATOM 192 C CYS A 14 3.443 0.193 -2.863 1.00 0.00 C ATOM 193 O CYS A 14 4.597 0.489 -2.565 1.00 0.00 O ATOM 194 CB CYS A 14 2.183 0.618 -0.758 1.00 0.00 C ATOM 195 SG CYS A 14 1.494 2.148 -1.483 1.00 0.00 S ATOM 0 H CYS A 14 3.396 -1.549 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 14 1.578 -0.737 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.467 0.198 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.084 0.858 -0.194 1.00 0.00 H new ATOM 200 N PRO A 15 2.951 0.416 -4.087 1.00 0.00 N ATOM 201 CA PRO A 15 3.748 1.026 -5.150 1.00 0.00 C ATOM 202 C PRO A 15 3.992 2.516 -4.911 1.00 0.00 C ATOM 203 O PRO A 15 4.691 3.171 -5.687 1.00 0.00 O ATOM 204 CB PRO A 15 2.897 0.809 -6.402 1.00 0.00 C ATOM 205 CG PRO A 15 1.498 0.696 -5.904 1.00 0.00 C ATOM 206 CD PRO A 15 1.587 0.080 -4.534 1.00 0.00 C ATOM 0 HA PRO A 15 4.743 0.587 -5.218 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.002 1.640 -7.099 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.200 -0.093 -6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.020 1.675 -5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.897 0.078 -6.570 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.833 0.489 -3.861 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.431 -0.998 -4.569 1.00 0.00 H new ATOM 214 N ASP A 16 3.409 3.052 -3.843 1.00 0.00 N ATOM 215 CA ASP A 16 3.558 4.470 -3.525 1.00 0.00 C ATOM 216 C ASP A 16 4.361 4.672 -2.244 1.00 0.00 C ATOM 217 O ASP A 16 5.051 5.682 -2.085 1.00 0.00 O ATOM 218 CB ASP A 16 2.183 5.131 -3.385 1.00 0.00 C ATOM 219 CG ASP A 16 2.253 6.642 -3.481 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.814 7.157 -4.472 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.731 7.327 -2.574 1.00 0.00 O ATOM 0 H ASP A 16 2.831 2.529 -3.185 1.00 0.00 H new ATOM 0 HA ASP A 16 4.102 4.938 -4.346 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.520 4.751 -4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.745 4.851 -2.427 1.00 0.00 H new ATOM 226 N CYS A 17 4.222 3.744 -1.306 1.00 0.00 N ATOM 227 CA CYS A 17 4.892 3.860 -0.015 1.00 0.00 C ATOM 228 C CYS A 17 6.043 2.870 0.124 1.00 0.00 C ATOM 229 O CYS A 17 6.953 3.087 0.929 1.00 0.00 O ATOM 230 CB CYS A 17 3.900 3.646 1.122 1.00 0.00 C ATOM 231 SG CYS A 17 2.469 4.765 1.078 1.00 0.00 S ATOM 0 H CYS A 17 3.653 2.904 -1.413 1.00 0.00 H new ATOM 0 HA CYS A 17 5.304 4.868 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.544 2.616 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.419 3.774 2.072 1.00 0.00 H new ATOM 236 N ASP A 18 5.885 1.713 -0.513 1.00 0.00 N ATOM 237 CA ASP A 18 6.814 0.587 -0.374 1.00 0.00 C ATOM 238 C ASP A 18 6.598 -0.101 0.963 1.00 0.00 C ATOM 239 O ASP A 18 7.540 -0.367 1.709 1.00 0.00 O ATOM 240 CB ASP A 18 8.274 1.024 -0.526 1.00 0.00 C ATOM 241 CG ASP A 18 8.856 0.629 -1.864 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.488 -0.440 -2.395 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.675 1.395 -2.406 1.00 0.00 O ATOM 0 H ASP A 18 5.106 1.526 -1.144 1.00 0.00 H new ATOM 0 HA ASP A 18 6.606 -0.118 -1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.341 2.106 -0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.869 0.579 0.272 1.00 0.00 H new ATOM 248 N ARG A 19 5.336 -0.394 1.246 1.00 0.00 N ATOM 249 CA ARG A 19 4.959 -1.095 2.466 1.00 0.00 C ATOM 250 C ARG A 19 5.092 -2.600 2.266 1.00 0.00 C ATOM 251 O ARG A 19 5.938 -3.048 1.495 1.00 0.00 O ATOM 252 CB ARG A 19 3.528 -0.742 2.853 1.00 0.00 C ATOM 253 CG ARG A 19 3.435 0.410 3.830 1.00 0.00 C ATOM 254 CD ARG A 19 2.404 1.432 3.382 1.00 0.00 C ATOM 255 NE ARG A 19 1.092 1.189 3.979 1.00 0.00 N ATOM 256 CZ ARG A 19 0.830 1.339 5.284 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.764 1.799 6.106 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.372 1.064 5.768 1.00 0.00 N ATOM 0 H ARG A 19 4.550 -0.155 0.642 1.00 0.00 H new ATOM 0 HA ARG A 19 5.626 -0.786 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.968 -0.491 1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.051 -1.619 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.170 0.032 4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.409 0.890 3.923 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.745 2.432 3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.318 1.407 2.296 1.00 0.00 H new ATOM 0 HE ARG A 19 0.333 0.888 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.687 2.040 5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.559 1.911 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.109 0.734 5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.560 1.182 6.764 1.00 0.00 H new ATOM 272 N SER A 20 4.247 -3.379 2.927 1.00 0.00 N ATOM 273 CA SER A 20 4.278 -4.822 2.757 1.00 0.00 C ATOM 274 C SER A 20 2.950 -5.458 3.133 1.00 0.00 C ATOM 275 O SER A 20 2.469 -5.309 4.257 1.00 0.00 O ATOM 276 CB SER A 20 5.398 -5.443 3.589 1.00 0.00 C ATOM 277 OG SER A 20 5.779 -4.597 4.665 1.00 0.00 O ATOM 0 H SER A 20 3.540 -3.040 3.579 1.00 0.00 H new ATOM 0 HA SER A 20 4.466 -5.017 1.701 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.070 -6.406 3.981 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.262 -5.635 2.952 1.00 0.00 H new ATOM 0 HG SER A 20 6.496 -5.024 5.179 1.00 0.00 H new ATOM 283 N PHE A 21 2.370 -6.166 2.178 1.00 0.00 N ATOM 284 CA PHE A 21 1.118 -6.869 2.384 1.00 0.00 C ATOM 285 C PHE A 21 1.205 -8.241 1.734 1.00 0.00 C ATOM 286 O PHE A 21 1.711 -8.376 0.620 1.00 0.00 O ATOM 287 CB PHE A 21 -0.057 -6.084 1.787 1.00 0.00 C ATOM 288 CG PHE A 21 -0.048 -4.618 2.134 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.750 -3.730 1.431 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.835 -4.132 3.163 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.765 -2.389 1.750 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.825 -2.789 3.487 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.021 -1.918 2.778 1.00 0.00 C ATOM 0 H PHE A 21 2.755 -6.269 1.239 1.00 0.00 H new ATOM 0 HA PHE A 21 0.946 -6.974 3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.040 -6.191 0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.991 -6.525 2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.368 -4.093 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.465 -4.811 3.719 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.393 -1.708 1.194 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.444 -2.421 4.292 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.009 -0.868 3.030 1.00 0.00 H new ATOM 303 N SER A 22 0.764 -9.260 2.446 1.00 0.00 N ATOM 304 CA SER A 22 0.810 -10.620 1.934 1.00 0.00 C ATOM 305 C SER A 22 -0.405 -10.879 1.048 1.00 0.00 C ATOM 306 O SER A 22 -0.389 -11.751 0.180 1.00 0.00 O ATOM 307 CB SER A 22 0.843 -11.609 3.097 1.00 0.00 C ATOM 308 OG SER A 22 0.764 -10.931 4.343 1.00 0.00 O ATOM 0 H SER A 22 0.369 -9.174 3.382 1.00 0.00 H new ATOM 0 HA SER A 22 1.713 -10.752 1.337 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.013 -12.310 3.007 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.761 -12.195 3.055 1.00 0.00 H new ATOM 0 HG SER A 22 0.785 -11.585 5.073 1.00 0.00 H new ATOM 314 N ARG A 23 -1.433 -10.066 1.244 1.00 0.00 N ATOM 315 CA ARG A 23 -2.643 -10.137 0.441 1.00 0.00 C ATOM 316 C ARG A 23 -2.732 -8.937 -0.480 1.00 0.00 C ATOM 317 O ARG A 23 -2.604 -7.796 -0.028 1.00 0.00 O ATOM 318 CB ARG A 23 -3.879 -10.156 1.340 1.00 0.00 C ATOM 319 CG ARG A 23 -4.180 -11.500 1.967 1.00 0.00 C ATOM 320 CD ARG A 23 -5.566 -11.973 1.574 1.00 0.00 C ATOM 321 NE ARG A 23 -6.616 -11.064 2.041 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.804 -11.465 2.494 1.00 0.00 C ATOM 323 NH1 ARG A 23 -8.102 -12.757 2.551 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.697 -10.566 2.877 1.00 0.00 N ATOM 0 H ARG A 23 -1.451 -9.341 1.962 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.604 -11.053 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.746 -9.421 2.134 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.743 -9.841 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.436 -12.231 1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.109 -11.425 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.623 -12.064 0.489 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.739 -12.967 1.986 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.426 -10.062 2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.420 -13.452 2.247 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.013 -13.055 2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.475 -9.572 2.825 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.607 -10.867 3.224 1.00 0.00 H new ATOM 338 N SER A 24 -3.080 -9.184 -1.733 1.00 0.00 N ATOM 339 CA SER A 24 -3.333 -8.104 -2.675 1.00 0.00 C ATOM 340 C SER A 24 -4.533 -7.281 -2.203 1.00 0.00 C ATOM 341 O SER A 24 -4.599 -6.069 -2.409 1.00 0.00 O ATOM 342 CB SER A 24 -3.589 -8.673 -4.070 1.00 0.00 C ATOM 343 OG SER A 24 -2.794 -8.017 -5.050 1.00 0.00 O ATOM 0 H SER A 24 -3.194 -10.120 -2.121 1.00 0.00 H new ATOM 0 HA SER A 24 -2.458 -7.456 -2.723 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.369 -9.741 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.644 -8.564 -4.322 1.00 0.00 H new ATOM 0 HG SER A 24 -1.855 -8.274 -4.935 1.00 0.00 H new ATOM 349 N ASP A 25 -5.429 -7.944 -1.481 1.00 0.00 N ATOM 350 CA ASP A 25 -6.585 -7.296 -0.879 1.00 0.00 C ATOM 351 C ASP A 25 -6.139 -6.270 0.154 1.00 0.00 C ATOM 352 O ASP A 25 -6.590 -5.122 0.150 1.00 0.00 O ATOM 353 CB ASP A 25 -7.475 -8.349 -0.218 1.00 0.00 C ATOM 354 CG ASP A 25 -8.273 -7.810 0.955 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.304 -7.143 0.722 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.877 -8.067 2.113 1.00 0.00 O ATOM 0 H ASP A 25 -5.373 -8.946 -1.297 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.149 -6.782 -1.657 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.163 -8.752 -0.962 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.854 -9.177 0.124 1.00 0.00 H new ATOM 361 N HIS A 26 -5.219 -6.695 1.011 1.00 0.00 N ATOM 362 CA HIS A 26 -4.664 -5.833 2.052 1.00 0.00 C ATOM 363 C HIS A 26 -3.989 -4.612 1.439 1.00 0.00 C ATOM 364 O HIS A 26 -4.156 -3.493 1.928 1.00 0.00 O ATOM 365 CB HIS A 26 -3.665 -6.609 2.916 1.00 0.00 C ATOM 366 CG HIS A 26 -4.202 -6.968 4.267 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.472 -6.843 5.429 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.411 -7.450 4.635 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.208 -7.232 6.450 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.388 -7.605 5.996 1.00 0.00 N ATOM 0 H HIS A 26 -4.837 -7.641 1.006 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.485 -5.494 2.684 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.376 -7.521 2.394 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.761 -6.012 3.039 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.240 -7.671 3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.897 -7.243 7.484 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.159 -7.953 6.566 1.00 0.00 H new ATOM 379 N LEU A 27 -3.313 -4.825 0.313 1.00 0.00 N ATOM 380 CA LEU A 27 -2.709 -3.737 -0.447 1.00 0.00 C ATOM 381 C LEU A 27 -3.765 -2.692 -0.790 1.00 0.00 C ATOM 382 O LEU A 27 -3.649 -1.519 -0.417 1.00 0.00 O ATOM 383 CB LEU A 27 -2.102 -4.273 -1.746 1.00 0.00 C ATOM 384 CG LEU A 27 -1.124 -3.336 -2.466 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.593 -2.255 -1.536 1.00 0.00 C ATOM 386 CD2 LEU A 27 0.018 -4.124 -3.078 1.00 0.00 C ATOM 0 H LEU A 27 -3.170 -5.749 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.926 -3.284 0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.584 -5.206 -1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.915 -4.515 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.673 -2.839 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.096 -1.611 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.424 -1.659 -1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.070 -2.719 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.701 -3.442 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.554 -4.657 -2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.379 -4.840 -3.798 1.00 0.00 H new ATOM 398 N ALA A 28 -4.778 -3.132 -1.526 1.00 0.00 N ATOM 399 CA ALA A 28 -5.850 -2.258 -1.979 1.00 0.00 C ATOM 400 C ALA A 28 -6.521 -1.528 -0.819 1.00 0.00 C ATOM 401 O ALA A 28 -6.881 -0.360 -0.950 1.00 0.00 O ATOM 402 CB ALA A 28 -6.878 -3.056 -2.766 1.00 0.00 C ATOM 0 H ALA A 28 -4.879 -4.102 -1.824 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.407 -1.502 -2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.676 -2.392 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.399 -3.512 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.297 -3.836 -2.130 1.00 0.00 H new ATOM 408 N LEU A 29 -6.668 -2.214 0.314 1.00 0.00 N ATOM 409 CA LEU A 29 -7.284 -1.622 1.499 1.00 0.00 C ATOM 410 C LEU A 29 -6.527 -0.379 1.953 1.00 0.00 C ATOM 411 O LEU A 29 -7.127 0.661 2.236 1.00 0.00 O ATOM 412 CB LEU A 29 -7.335 -2.633 2.643 1.00 0.00 C ATOM 413 CG LEU A 29 -8.310 -3.794 2.449 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.050 -4.879 3.480 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.747 -3.302 2.533 1.00 0.00 C ATOM 0 H LEU A 29 -6.368 -3.181 0.435 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.300 -1.333 1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.335 -3.041 2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.602 -2.106 3.559 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.154 -4.219 1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.752 -5.699 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.031 -5.249 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.181 -4.468 4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.428 -4.142 2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.921 -2.853 3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.923 -2.558 1.756 1.00 0.00 H new ATOM 427 N HIS A 30 -5.205 -0.472 1.983 1.00 0.00 N ATOM 428 CA HIS A 30 -4.380 0.663 2.366 1.00 0.00 C ATOM 429 C HIS A 30 -4.399 1.717 1.265 1.00 0.00 C ATOM 430 O HIS A 30 -4.345 2.917 1.529 1.00 0.00 O ATOM 431 CB HIS A 30 -2.933 0.215 2.653 1.00 0.00 C ATOM 432 CG HIS A 30 -1.905 1.284 2.406 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.786 2.420 3.168 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.984 1.399 1.415 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.824 3.179 2.626 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.301 2.605 1.556 1.00 0.00 N ATOM 0 H HIS A 30 -4.684 -1.317 1.748 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.790 1.096 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.863 -0.110 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.701 -0.650 2.031 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.333 2.646 3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.808 0.669 0.638 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.515 4.138 3.014 1.00 0.00 H new ATOM 444 N ARG A 31 -4.428 1.254 0.028 1.00 0.00 N ATOM 445 CA ARG A 31 -4.338 2.142 -1.118 1.00 0.00 C ATOM 446 C ARG A 31 -5.642 2.897 -1.352 1.00 0.00 C ATOM 447 O ARG A 31 -5.753 3.671 -2.299 1.00 0.00 O ATOM 448 CB ARG A 31 -3.961 1.356 -2.366 1.00 0.00 C ATOM 449 CG ARG A 31 -2.538 0.833 -2.330 1.00 0.00 C ATOM 450 CD ARG A 31 -1.973 0.643 -3.724 1.00 0.00 C ATOM 451 NE ARG A 31 -1.441 1.890 -4.274 1.00 0.00 N ATOM 452 CZ ARG A 31 -1.960 2.523 -5.329 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.108 2.117 -5.854 1.00 0.00 N ATOM 454 NH2 ARG A 31 -1.344 3.583 -5.840 1.00 0.00 N ATOM 0 H ARG A 31 -4.513 0.266 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.561 2.876 -0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.648 0.517 -2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.086 1.993 -3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.909 1.529 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.513 -0.116 -1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.183 -0.107 -3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.753 0.260 -4.382 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.623 2.301 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.598 1.318 -5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.501 2.604 -6.660 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.473 3.915 -5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.742 4.065 -6.646 1.00 0.00 H new ATOM 468 N LYS A 32 -6.618 2.679 -0.478 1.00 0.00 N ATOM 469 CA LYS A 32 -7.907 3.353 -0.582 1.00 0.00 C ATOM 470 C LYS A 32 -7.733 4.863 -0.521 1.00 0.00 C ATOM 471 O LYS A 32 -8.396 5.602 -1.247 1.00 0.00 O ATOM 472 CB LYS A 32 -8.842 2.893 0.538 1.00 0.00 C ATOM 473 CG LYS A 32 -10.062 2.138 0.040 1.00 0.00 C ATOM 474 CD LYS A 32 -9.664 0.899 -0.744 1.00 0.00 C ATOM 475 CE LYS A 32 -10.648 0.612 -1.869 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.119 1.014 -3.202 1.00 0.00 N ATOM 0 H LYS A 32 -6.541 2.039 0.313 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.348 3.091 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.286 2.255 1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.171 3.763 1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.685 1.850 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.664 2.792 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.665 1.035 -1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.617 0.042 -0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.883 -0.452 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.581 1.142 -1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.825 0.799 -3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.919 2.035 -3.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.243 0.490 -3.400 1.00 0.00 H new ATOM 490 N ARG A 33 -6.824 5.316 0.336 1.00 0.00 N ATOM 491 CA ARG A 33 -6.565 6.738 0.495 1.00 0.00 C ATOM 492 C ARG A 33 -5.582 7.251 -0.553 1.00 0.00 C ATOM 493 O ARG A 33 -5.171 8.409 -0.514 1.00 0.00 O ATOM 494 CB ARG A 33 -6.027 7.028 1.896 1.00 0.00 C ATOM 495 CG ARG A 33 -6.796 8.115 2.620 1.00 0.00 C ATOM 496 CD ARG A 33 -6.175 8.431 3.967 1.00 0.00 C ATOM 497 NE ARG A 33 -5.337 9.627 3.922 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.027 9.632 4.174 1.00 0.00 C ATOM 499 NH1 ARG A 33 -3.400 8.504 4.496 1.00 0.00 N ATOM 500 NH2 ARG A 33 -3.346 10.770 4.113 1.00 0.00 N ATOM 0 H ARG A 33 -6.254 4.715 0.932 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.511 7.261 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.061 6.113 2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.980 7.321 1.822 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.818 9.016 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.830 7.799 2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.965 8.570 4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.576 7.582 4.297 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.781 10.513 3.683 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.921 7.629 4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.398 8.514 4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.824 11.638 3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.344 10.776 4.305 1.00 0.00 H new ATOM 514 N HIS A 34 -5.228 6.401 -1.510 1.00 0.00 N ATOM 515 CA HIS A 34 -4.332 6.811 -2.579 1.00 0.00 C ATOM 516 C HIS A 34 -5.131 7.284 -3.788 1.00 0.00 C ATOM 517 O HIS A 34 -4.570 7.776 -4.769 1.00 0.00 O ATOM 518 CB HIS A 34 -3.385 5.673 -2.964 1.00 0.00 C ATOM 519 CG HIS A 34 -2.228 5.524 -2.022 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.440 6.570 -1.606 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.743 4.421 -1.397 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.522 6.081 -0.760 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.660 4.779 -0.598 1.00 0.00 N ATOM 0 H HIS A 34 -5.545 5.433 -1.566 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.726 7.643 -2.219 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.944 4.738 -2.993 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.006 5.849 -3.970 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.536 7.545 -1.890 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.136 3.421 -1.503 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.235 6.678 -0.273 1.00 0.00 H new ATOM 531 N MET A 35 -6.450 7.234 -3.657 1.00 0.00 N ATOM 532 CA MET A 35 -7.342 7.768 -4.671 1.00 0.00 C ATOM 533 C MET A 35 -7.339 9.288 -4.597 1.00 0.00 C ATOM 534 O MET A 35 -7.011 9.976 -5.565 1.00 0.00 O ATOM 535 CB MET A 35 -8.761 7.237 -4.460 1.00 0.00 C ATOM 536 CG MET A 35 -9.139 6.126 -5.417 1.00 0.00 C ATOM 537 SD MET A 35 -10.832 6.272 -6.026 1.00 0.00 S ATOM 538 CE MET A 35 -10.700 7.739 -7.046 1.00 0.00 C ATOM 0 H MET A 35 -6.926 6.826 -2.852 1.00 0.00 H new ATOM 0 HA MET A 35 -6.996 7.452 -5.655 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.856 6.872 -3.437 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.468 8.059 -4.572 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.452 6.132 -6.263 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.020 5.165 -4.916 1.00 0.00 H new ATOM 0 HE1 MET A 35 -11.496 7.737 -7.791 1.00 0.00 H new ATOM 0 HE2 MET A 35 -10.791 8.627 -6.420 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.733 7.747 -7.549 1.00 0.00 H new ATOM 548 N LEU A 36 -7.628 9.793 -3.411 1.00 0.00 N ATOM 549 CA LEU A 36 -7.605 11.204 -3.136 1.00 0.00 C ATOM 550 C LEU A 36 -7.051 11.428 -1.733 1.00 0.00 C ATOM 551 O LEU A 36 -7.676 11.054 -0.736 1.00 0.00 O ATOM 552 CB LEU A 36 -9.019 11.776 -3.272 1.00 0.00 C ATOM 553 CG LEU A 36 -9.373 12.851 -2.258 1.00 0.00 C ATOM 554 CD1 LEU A 36 -8.835 14.204 -2.688 1.00 0.00 C ATOM 555 CD2 LEU A 36 -10.874 12.912 -2.050 1.00 0.00 C ATOM 0 H LEU A 36 -7.887 9.221 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.962 11.718 -3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.133 12.190 -4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.736 10.960 -3.181 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.904 12.590 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.103 14.955 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.750 14.152 -2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.266 14.477 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.109 13.687 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.363 13.143 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.230 11.949 -1.683 1.00 0.00 H new ATOM 567 N VAL A 37 -5.823 11.903 -1.663 1.00 0.00 N ATOM 568 CA VAL A 37 -5.153 12.076 -0.387 1.00 0.00 C ATOM 569 C VAL A 37 -5.408 13.477 0.166 1.00 0.00 C ATOM 570 O VAL A 37 -5.578 14.418 -0.643 1.00 0.00 O ATOM 571 CB VAL A 37 -3.633 11.800 -0.512 1.00 0.00 C ATOM 572 CG1 VAL A 37 -2.894 12.986 -1.115 1.00 0.00 C ATOM 573 CG2 VAL A 37 -3.045 11.434 0.839 1.00 0.00 C ATOM 574 OXT VAL A 37 -5.476 13.628 1.404 1.00 0.00 O ATOM 0 H VAL A 37 -5.268 12.176 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.566 11.350 0.313 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.506 10.955 -1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.831 12.754 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.288 13.193 -2.110 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.033 13.862 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.977 11.244 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.199 12.257 1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.537 10.539 1.219 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.717 3.589 0.164 1.00 0.00 ZN