USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 Single : A 2 THR OG1 : rot 17:sc= 0.491 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.9!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -123:sc= 0.797 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0104 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0097 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.0177 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.217 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.115 USER MOD Single : A 39 THR OG1 : rot 34:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.324 1.473 -3.332 1.00 0.00 N ATOM 9 CA THR A 2 2.200 2.619 -4.224 1.00 0.00 C ATOM 10 C THR A 2 1.334 2.284 -5.433 1.00 0.00 C ATOM 11 O THR A 2 1.075 1.115 -5.718 1.00 0.00 O ATOM 12 CB THR A 2 3.579 3.102 -4.712 1.00 0.00 C ATOM 13 OG1 THR A 2 4.560 2.894 -3.690 1.00 0.00 O ATOM 14 CG2 THR A 2 3.534 4.575 -5.087 1.00 0.00 C ATOM 0 HA THR A 2 1.726 3.416 -3.651 1.00 0.00 H new ATOM 0 HB THR A 2 3.850 2.526 -5.597 1.00 0.00 H new ATOM 0 HG1 THR A 2 4.211 2.265 -3.024 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.519 4.894 -5.429 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.807 4.725 -5.885 1.00 0.00 H new ATOM 0 HG23 THR A 2 3.244 5.163 -4.216 1.00 0.00 H new ATOM 22 N ALA A 3 0.889 3.317 -6.141 1.00 0.00 N ATOM 23 CA ALA A 3 0.055 3.131 -7.321 1.00 0.00 C ATOM 24 C ALA A 3 0.905 3.005 -8.580 1.00 0.00 C ATOM 25 O ALA A 3 1.686 3.899 -8.907 1.00 0.00 O ATOM 26 CB ALA A 3 -0.928 4.285 -7.459 1.00 0.00 C ATOM 0 H ALA A 3 1.092 4.291 -5.917 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.504 2.204 -7.198 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.545 4.133 -8.345 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.565 4.328 -6.576 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.379 5.221 -7.555 1.00 0.00 H new ATOM 32 N CYS A 4 0.749 1.889 -9.284 1.00 0.00 N ATOM 33 CA CYS A 4 1.504 1.644 -10.508 1.00 0.00 C ATOM 34 C CYS A 4 0.565 1.409 -11.688 1.00 0.00 C ATOM 35 O CYS A 4 -0.645 1.265 -11.513 1.00 0.00 O ATOM 36 CB CYS A 4 2.427 0.437 -10.329 1.00 0.00 C ATOM 37 SG CYS A 4 1.619 -1.014 -9.583 1.00 0.00 S ATOM 0 H CYS A 4 0.106 1.139 -9.028 1.00 0.00 H new ATOM 0 HA CYS A 4 2.108 2.527 -10.716 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.830 0.155 -11.301 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.272 0.729 -9.706 1.00 0.00 H new ATOM 42 N SER A 5 1.132 1.371 -12.889 1.00 0.00 N ATOM 43 CA SER A 5 0.346 1.158 -14.099 1.00 0.00 C ATOM 44 C SER A 5 1.021 0.139 -15.012 1.00 0.00 C ATOM 45 O SER A 5 2.246 0.109 -15.130 1.00 0.00 O ATOM 46 CB SER A 5 0.151 2.479 -14.846 1.00 0.00 C ATOM 47 OG SER A 5 0.588 3.576 -14.063 1.00 0.00 O ATOM 0 H SER A 5 2.133 1.485 -13.051 1.00 0.00 H new ATOM 0 HA SER A 5 -0.629 0.768 -13.806 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.704 2.455 -15.785 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.902 2.605 -15.099 1.00 0.00 H new ATOM 0 HG SER A 5 0.455 4.408 -14.563 1.00 0.00 H new ATOM 53 N CYS A 6 0.212 -0.695 -15.657 1.00 0.00 N ATOM 54 CA CYS A 6 0.728 -1.716 -16.560 1.00 0.00 C ATOM 55 C CYS A 6 0.514 -1.313 -18.017 1.00 0.00 C ATOM 56 O CYS A 6 0.467 -2.162 -18.906 1.00 0.00 O ATOM 57 CB CYS A 6 0.049 -3.060 -16.286 1.00 0.00 C ATOM 58 SG CYS A 6 0.881 -4.068 -15.018 1.00 0.00 S ATOM 0 H CYS A 6 -0.804 -0.683 -15.571 1.00 0.00 H new ATOM 0 HA CYS A 6 1.799 -1.815 -16.382 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.979 -2.878 -15.973 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.004 -3.628 -17.215 1.00 0.00 H new ATOM 63 N GLY A 7 0.385 -0.011 -18.252 1.00 0.00 N ATOM 64 CA GLY A 7 0.178 0.482 -19.601 1.00 0.00 C ATOM 65 C GLY A 7 -1.079 1.320 -19.725 1.00 0.00 C ATOM 66 O GLY A 7 -1.008 2.525 -19.963 1.00 0.00 O ATOM 0 H GLY A 7 0.420 0.711 -17.532 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.039 1.078 -19.903 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.118 -0.362 -20.288 1.00 0.00 H new ATOM 70 N ASN A 8 -2.233 0.681 -19.565 1.00 0.00 N ATOM 71 CA ASN A 8 -3.512 1.376 -19.663 1.00 0.00 C ATOM 72 C ASN A 8 -4.423 1.005 -18.497 1.00 0.00 C ATOM 73 O ASN A 8 -5.647 1.076 -18.605 1.00 0.00 O ATOM 74 CB ASN A 8 -4.198 1.040 -20.988 1.00 0.00 C ATOM 75 CG ASN A 8 -3.681 1.884 -22.137 1.00 0.00 C ATOM 76 OD1 ASN A 8 -3.040 2.914 -21.926 1.00 0.00 O ATOM 77 ND2 ASN A 8 -3.958 1.450 -23.361 1.00 0.00 N ATOM 0 H ASN A 8 -2.309 -0.317 -19.367 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.319 2.448 -19.623 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.043 -0.014 -21.217 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.273 1.190 -20.886 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.636 1.976 -24.174 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.492 0.591 -23.489 1.00 0.00 H new ATOM 84 N SER A 9 -3.817 0.610 -17.382 1.00 0.00 N ATOM 85 CA SER A 9 -4.574 0.225 -16.196 1.00 0.00 C ATOM 86 C SER A 9 -3.789 0.538 -14.925 1.00 0.00 C ATOM 87 O SER A 9 -2.597 0.842 -14.976 1.00 0.00 O ATOM 88 CB SER A 9 -4.914 -1.266 -16.244 1.00 0.00 C ATOM 89 OG SER A 9 -5.948 -1.583 -15.329 1.00 0.00 O ATOM 0 H SER A 9 -2.805 0.548 -17.275 1.00 0.00 H new ATOM 0 HA SER A 9 -5.499 0.802 -16.183 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.221 -1.540 -17.253 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.025 -1.853 -16.011 1.00 0.00 H new ATOM 0 HG SER A 9 -6.148 -2.541 -15.380 1.00 0.00 H new ATOM 95 N LYS A 10 -4.467 0.463 -13.785 1.00 0.00 N ATOM 96 CA LYS A 10 -3.836 0.736 -12.500 1.00 0.00 C ATOM 97 C LYS A 10 -3.647 -0.550 -11.701 1.00 0.00 C ATOM 98 O LYS A 10 -4.468 -1.463 -11.775 1.00 0.00 O ATOM 99 CB LYS A 10 -4.679 1.729 -11.696 1.00 0.00 C ATOM 100 CG LYS A 10 -4.920 3.045 -12.415 1.00 0.00 C ATOM 101 CD LYS A 10 -5.966 3.886 -11.704 1.00 0.00 C ATOM 102 CE LYS A 10 -6.559 4.938 -12.629 1.00 0.00 C ATOM 103 NZ LYS A 10 -5.643 6.098 -12.809 1.00 0.00 N ATOM 0 H LYS A 10 -5.455 0.215 -13.725 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.855 1.171 -12.691 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.640 1.271 -11.463 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.182 1.929 -10.747 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.985 3.602 -12.478 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.244 2.848 -13.437 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.760 3.240 -11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.516 4.373 -10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.772 4.490 -13.599 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.509 5.285 -12.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.083 6.792 -13.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.459 6.542 -11.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.746 5.771 -13.221 1.00 0.00 H new ATOM 117 N GLY A 11 -2.561 -0.613 -10.937 1.00 0.00 N ATOM 118 CA GLY A 11 -2.285 -1.790 -10.136 1.00 0.00 C ATOM 119 C GLY A 11 -1.582 -1.455 -8.835 1.00 0.00 C ATOM 120 O GLY A 11 -1.241 -0.298 -8.587 1.00 0.00 O ATOM 0 H GLY A 11 -1.867 0.131 -10.859 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.221 -2.305 -9.918 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.668 -2.481 -10.711 1.00 0.00 H new ATOM 124 N ILE A 12 -1.365 -2.468 -8.003 1.00 0.00 N ATOM 125 CA ILE A 12 -0.699 -2.274 -6.722 1.00 0.00 C ATOM 126 C ILE A 12 0.786 -2.607 -6.818 1.00 0.00 C ATOM 127 O ILE A 12 1.163 -3.681 -7.289 1.00 0.00 O ATOM 128 CB ILE A 12 -1.337 -3.139 -5.619 1.00 0.00 C ATOM 129 CG1 ILE A 12 -2.820 -2.796 -5.465 1.00 0.00 C ATOM 130 CG2 ILE A 12 -0.603 -2.942 -4.301 1.00 0.00 C ATOM 131 CD1 ILE A 12 -3.070 -1.355 -5.078 1.00 0.00 C ATOM 0 H ILE A 12 -1.641 -3.431 -8.194 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.817 -1.222 -6.462 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.254 -4.187 -5.906 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.332 -3.006 -6.404 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.259 -3.448 -4.710 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.065 -3.560 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.441 -3.231 -4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.658 -1.894 -4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.143 -1.184 -4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.586 -1.145 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.661 -0.696 -5.844 1.00 0.00 H new ATOM 143 N TYR A 13 1.625 -1.681 -6.369 1.00 0.00 N ATOM 144 CA TYR A 13 3.070 -1.876 -6.405 1.00 0.00 C ATOM 145 C TYR A 13 3.557 -2.575 -5.140 1.00 0.00 C ATOM 146 O TYR A 13 3.477 -2.023 -4.043 1.00 0.00 O ATOM 147 CB TYR A 13 3.783 -0.532 -6.566 1.00 0.00 C ATOM 148 CG TYR A 13 5.272 -0.602 -6.311 1.00 0.00 C ATOM 149 CD1 TYR A 13 6.025 -1.677 -6.767 1.00 0.00 C ATOM 150 CD2 TYR A 13 5.925 0.407 -5.614 1.00 0.00 C ATOM 151 CE1 TYR A 13 7.385 -1.745 -6.536 1.00 0.00 C ATOM 152 CE2 TYR A 13 7.285 0.347 -5.379 1.00 0.00 C ATOM 153 CZ TYR A 13 8.011 -0.731 -5.842 1.00 0.00 C ATOM 154 OH TYR A 13 9.366 -0.795 -5.611 1.00 0.00 O ATOM 0 H TYR A 13 1.330 -0.787 -5.976 1.00 0.00 H new ATOM 0 HA TYR A 13 3.305 -2.509 -7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.613 -0.159 -7.576 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.339 0.190 -5.880 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.539 -2.473 -7.311 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.360 1.252 -5.250 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.955 -2.588 -6.897 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.777 1.140 -4.836 1.00 0.00 H new ATOM 0 HH TYR A 13 9.536 -0.742 -4.647 1.00 0.00 H new ATOM 164 N TRP A 14 4.063 -3.792 -5.303 1.00 0.00 N ATOM 165 CA TRP A 14 4.564 -4.568 -4.174 1.00 0.00 C ATOM 166 C TRP A 14 6.088 -4.541 -4.129 1.00 0.00 C ATOM 167 O TRP A 14 6.754 -4.909 -5.097 1.00 0.00 O ATOM 168 CB TRP A 14 4.070 -6.013 -4.262 1.00 0.00 C ATOM 169 CG TRP A 14 2.576 -6.130 -4.267 1.00 0.00 C ATOM 170 CD1 TRP A 14 1.742 -5.938 -5.332 1.00 0.00 C ATOM 171 CD2 TRP A 14 1.738 -6.463 -3.155 1.00 0.00 C ATOM 172 NE1 TRP A 14 0.437 -6.132 -4.948 1.00 0.00 N ATOM 173 CE2 TRP A 14 0.408 -6.456 -3.618 1.00 0.00 C ATOM 174 CE3 TRP A 14 1.983 -6.768 -1.813 1.00 0.00 C ATOM 175 CZ2 TRP A 14 -0.671 -6.741 -2.786 1.00 0.00 C ATOM 176 CZ3 TRP A 14 0.910 -7.051 -0.988 1.00 0.00 C ATOM 177 CH2 TRP A 14 -0.403 -7.037 -1.477 1.00 0.00 C ATOM 0 H TRP A 14 4.137 -4.263 -6.205 1.00 0.00 H new ATOM 0 HA TRP A 14 4.184 -4.117 -3.258 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.466 -6.470 -5.169 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.469 -6.578 -3.419 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.061 -5.673 -6.329 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.378 -6.048 -5.555 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.992 -6.782 -1.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.684 -6.729 -3.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.087 -7.287 0.051 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.220 -7.264 -0.808 1.00 0.00 H new ATOM 188 N PHE A 15 6.635 -4.104 -3.000 1.00 0.00 N ATOM 189 CA PHE A 15 8.082 -4.029 -2.830 1.00 0.00 C ATOM 190 C PHE A 15 8.696 -5.424 -2.775 1.00 0.00 C ATOM 191 O PHE A 15 8.433 -6.194 -1.851 1.00 0.00 O ATOM 192 CB PHE A 15 8.427 -3.256 -1.556 1.00 0.00 C ATOM 193 CG PHE A 15 8.448 -1.766 -1.745 1.00 0.00 C ATOM 194 CD1 PHE A 15 9.263 -1.188 -2.705 1.00 0.00 C ATOM 195 CD2 PHE A 15 7.653 -0.944 -0.963 1.00 0.00 C ATOM 196 CE1 PHE A 15 9.285 0.183 -2.882 1.00 0.00 C ATOM 197 CE2 PHE A 15 7.670 0.427 -1.136 1.00 0.00 C ATOM 198 CZ PHE A 15 8.488 0.992 -2.095 1.00 0.00 C ATOM 0 H PHE A 15 6.099 -3.796 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 15 8.497 -3.503 -3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.702 -3.506 -0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.403 -3.582 -1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.888 -1.816 -3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.013 -1.379 -0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.924 0.621 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.044 1.057 -0.521 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.505 2.063 -2.229 1.00 0.00 H new ATOM 208 N TYR A 16 9.515 -5.743 -3.770 1.00 0.00 N ATOM 209 CA TYR A 16 10.165 -7.047 -3.837 1.00 0.00 C ATOM 210 C TYR A 16 9.143 -8.172 -3.710 1.00 0.00 C ATOM 211 O TYR A 16 9.134 -8.909 -2.724 1.00 0.00 O ATOM 212 CB TYR A 16 11.219 -7.172 -2.735 1.00 0.00 C ATOM 213 CG TYR A 16 12.323 -6.145 -2.834 1.00 0.00 C ATOM 214 CD1 TYR A 16 13.385 -6.320 -3.712 1.00 0.00 C ATOM 215 CD2 TYR A 16 12.306 -4.999 -2.048 1.00 0.00 C ATOM 216 CE1 TYR A 16 14.398 -5.384 -3.805 1.00 0.00 C ATOM 217 CE2 TYR A 16 13.313 -4.058 -2.135 1.00 0.00 C ATOM 218 CZ TYR A 16 14.356 -4.255 -3.015 1.00 0.00 C ATOM 219 OH TYR A 16 15.362 -3.319 -3.104 1.00 0.00 O ATOM 0 H TYR A 16 9.745 -5.117 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 16 10.653 -7.132 -4.808 1.00 0.00 H new ATOM 0 HB2 TYR A 16 10.731 -7.076 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.657 -8.169 -2.775 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.420 -7.203 -4.333 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.491 -4.842 -1.357 1.00 0.00 H new ATOM 0 HE1 TYR A 16 15.217 -5.536 -4.492 1.00 0.00 H new ATOM 0 HE2 TYR A 16 13.284 -3.173 -1.517 1.00 0.00 H new ATOM 0 HH TYR A 16 15.181 -2.584 -2.481 1.00 0.00 H new ATOM 229 N ARG A 17 8.284 -8.299 -4.716 1.00 0.00 N ATOM 230 CA ARG A 17 7.257 -9.333 -4.718 1.00 0.00 C ATOM 231 C ARG A 17 6.944 -9.786 -6.141 1.00 0.00 C ATOM 232 O ARG A 17 5.945 -9.389 -6.740 1.00 0.00 O ATOM 233 CB ARG A 17 5.984 -8.819 -4.044 1.00 0.00 C ATOM 234 CG ARG A 17 5.840 -9.261 -2.596 1.00 0.00 C ATOM 235 CD ARG A 17 4.518 -8.802 -2.002 1.00 0.00 C ATOM 236 NE ARG A 17 3.894 -9.840 -1.187 1.00 0.00 N ATOM 237 CZ ARG A 17 4.256 -10.111 0.062 1.00 0.00 C ATOM 238 NH1 ARG A 17 5.233 -9.423 0.636 1.00 0.00 N ATOM 239 NH2 ARG A 17 3.641 -11.072 0.739 1.00 0.00 N ATOM 0 H ARG A 17 8.279 -7.698 -5.540 1.00 0.00 H new ATOM 0 HA ARG A 17 7.637 -10.188 -4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.976 -7.730 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.119 -9.166 -4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.909 -10.347 -2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.664 -8.857 -2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.684 -7.913 -1.393 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.840 -8.516 -2.806 1.00 0.00 H new ATOM 0 HE ARG A 17 3.138 -10.387 -1.599 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.708 -8.684 0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.509 -9.633 1.595 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.889 -11.604 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.920 -11.279 1.698 1.00 0.00 H new ATOM 253 N PRO A 18 7.819 -10.638 -6.697 1.00 0.00 N ATOM 254 CA PRO A 18 7.657 -11.163 -8.056 1.00 0.00 C ATOM 255 C PRO A 18 6.489 -12.137 -8.166 1.00 0.00 C ATOM 256 O PRO A 18 6.105 -12.539 -9.264 1.00 0.00 O ATOM 257 CB PRO A 18 8.982 -11.885 -8.317 1.00 0.00 C ATOM 258 CG PRO A 18 9.487 -12.251 -6.964 1.00 0.00 C ATOM 259 CD PRO A 18 9.032 -11.154 -6.042 1.00 0.00 C ATOM 0 HA PRO A 18 7.437 -10.374 -8.775 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.836 -12.769 -8.937 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.687 -11.241 -8.842 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.091 -13.216 -6.648 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.574 -12.336 -6.963 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.819 -11.532 -5.042 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.791 -10.379 -5.934 1.00 0.00 H new ATOM 267 N SER A 19 5.928 -12.513 -7.021 1.00 0.00 N ATOM 268 CA SER A 19 4.806 -13.443 -6.989 1.00 0.00 C ATOM 269 C SER A 19 3.632 -12.852 -6.214 1.00 0.00 C ATOM 270 O SER A 19 3.676 -12.737 -4.989 1.00 0.00 O ATOM 271 CB SER A 19 5.232 -14.769 -6.357 1.00 0.00 C ATOM 272 OG SER A 19 5.777 -15.646 -7.328 1.00 0.00 O ATOM 0 H SER A 19 6.232 -12.188 -6.103 1.00 0.00 H new ATOM 0 HA SER A 19 4.488 -13.624 -8.016 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.969 -14.583 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.373 -15.240 -5.879 1.00 0.00 H new ATOM 0 HG SER A 19 6.043 -16.486 -6.898 1.00 0.00 H new ATOM 278 N CYS A 20 2.583 -12.477 -6.938 1.00 0.00 N ATOM 279 CA CYS A 20 1.396 -11.896 -6.321 1.00 0.00 C ATOM 280 C CYS A 20 0.785 -12.858 -5.306 1.00 0.00 C ATOM 281 O CYS A 20 0.943 -14.076 -5.394 1.00 0.00 O ATOM 282 CB CYS A 20 0.362 -11.541 -7.391 1.00 0.00 C ATOM 283 SG CYS A 20 0.954 -10.344 -8.630 1.00 0.00 S ATOM 0 H CYS A 20 2.530 -12.565 -7.953 1.00 0.00 H new ATOM 0 HA CYS A 20 1.695 -10.987 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.055 -12.454 -7.901 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.524 -11.135 -6.904 1.00 0.00 H new ATOM 288 N PRO A 21 0.068 -12.300 -4.319 1.00 0.00 N ATOM 289 CA PRO A 21 -0.583 -13.089 -3.269 1.00 0.00 C ATOM 290 C PRO A 21 -1.761 -13.900 -3.799 1.00 0.00 C ATOM 291 O PRO A 21 -2.355 -13.556 -4.822 1.00 0.00 O ATOM 292 CB PRO A 21 -1.066 -12.029 -2.277 1.00 0.00 C ATOM 293 CG PRO A 21 -1.226 -10.792 -3.092 1.00 0.00 C ATOM 294 CD PRO A 21 -0.163 -10.855 -4.153 1.00 0.00 C ATOM 0 HA PRO A 21 0.094 -13.824 -2.833 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.008 -12.321 -1.812 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.346 -11.882 -1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.220 -10.744 -3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.110 -9.901 -2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.495 -10.392 -5.082 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.744 -10.336 -3.844 1.00 0.00 H new ATOM 302 N THR A 22 -2.095 -14.978 -3.097 1.00 0.00 N ATOM 303 CA THR A 22 -3.202 -15.838 -3.497 1.00 0.00 C ATOM 304 C THR A 22 -4.502 -15.408 -2.828 1.00 0.00 C ATOM 305 O THR A 22 -5.591 -15.688 -3.328 1.00 0.00 O ATOM 306 CB THR A 22 -2.922 -17.312 -3.150 1.00 0.00 C ATOM 307 OG1 THR A 22 -2.402 -17.411 -1.819 1.00 0.00 O ATOM 308 CG2 THR A 22 -1.933 -17.921 -4.132 1.00 0.00 C ATOM 0 H THR A 22 -1.615 -15.277 -2.248 1.00 0.00 H new ATOM 0 HA THR A 22 -3.304 -15.740 -4.578 1.00 0.00 H new ATOM 0 HB THR A 22 -3.861 -17.862 -3.216 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.228 -18.351 -1.605 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.751 -18.962 -3.866 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.343 -17.870 -5.140 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.995 -17.368 -4.094 1.00 0.00 H new ATOM 316 N ASP A 23 -4.381 -14.725 -1.695 1.00 0.00 N ATOM 317 CA ASP A 23 -5.547 -14.254 -0.957 1.00 0.00 C ATOM 318 C ASP A 23 -6.322 -13.220 -1.769 1.00 0.00 C ATOM 319 O ASP A 23 -7.528 -13.051 -1.587 1.00 0.00 O ATOM 320 CB ASP A 23 -5.121 -13.653 0.383 1.00 0.00 C ATOM 321 CG ASP A 23 -4.259 -14.600 1.194 1.00 0.00 C ATOM 322 OD1 ASP A 23 -4.805 -15.583 1.737 1.00 0.00 O ATOM 323 OD2 ASP A 23 -3.037 -14.359 1.286 1.00 0.00 O ATOM 0 H ASP A 23 -3.487 -14.485 -1.267 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.199 -15.108 -0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.572 -12.728 0.205 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.009 -13.391 0.959 1.00 0.00 H new ATOM 328 N ARG A 24 -5.621 -12.531 -2.663 1.00 0.00 N ATOM 329 CA ARG A 24 -6.243 -11.512 -3.500 1.00 0.00 C ATOM 330 C ARG A 24 -6.754 -12.118 -4.804 1.00 0.00 C ATOM 331 O ARG A 24 -6.696 -13.331 -5.002 1.00 0.00 O ATOM 332 CB ARG A 24 -5.246 -10.392 -3.802 1.00 0.00 C ATOM 333 CG ARG A 24 -4.707 -9.705 -2.558 1.00 0.00 C ATOM 334 CD ARG A 24 -5.583 -8.531 -2.146 1.00 0.00 C ATOM 335 NE ARG A 24 -6.790 -8.967 -1.449 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.815 -8.165 -1.183 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.779 -6.893 -1.555 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.878 -8.636 -0.544 1.00 0.00 N ATOM 0 H ARG A 24 -4.622 -12.660 -2.826 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.091 -11.097 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.412 -10.803 -4.370 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.728 -9.649 -4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.651 -10.423 -1.740 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.692 -9.355 -2.745 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.013 -7.862 -1.501 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.862 -7.959 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.849 -9.940 -1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.963 -6.528 -2.047 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.567 -6.279 -1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.908 -9.614 -0.257 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.665 -8.020 -0.340 1.00 0.00 H new ATOM 352 N GLY A 25 -7.254 -11.263 -5.692 1.00 0.00 N ATOM 353 CA GLY A 25 -7.769 -11.733 -6.965 1.00 0.00 C ATOM 354 C GLY A 25 -7.120 -11.036 -8.145 1.00 0.00 C ATOM 355 O GLY A 25 -7.791 -10.342 -8.910 1.00 0.00 O ATOM 0 H GLY A 25 -7.311 -10.254 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.604 -12.807 -7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.847 -11.572 -6.999 1.00 0.00 H new ATOM 359 N TYR A 26 -5.813 -11.218 -8.291 1.00 0.00 N ATOM 360 CA TYR A 26 -5.072 -10.597 -9.384 1.00 0.00 C ATOM 361 C TYR A 26 -4.990 -11.533 -10.586 1.00 0.00 C ATOM 362 O TYR A 26 -4.952 -12.755 -10.437 1.00 0.00 O ATOM 363 CB TYR A 26 -3.665 -10.216 -8.922 1.00 0.00 C ATOM 364 CG TYR A 26 -3.650 -9.267 -7.746 1.00 0.00 C ATOM 365 CD1 TYR A 26 -4.231 -8.008 -7.836 1.00 0.00 C ATOM 366 CD2 TYR A 26 -3.054 -9.629 -6.544 1.00 0.00 C ATOM 367 CE1 TYR A 26 -4.219 -7.137 -6.764 1.00 0.00 C ATOM 368 CE2 TYR A 26 -3.038 -8.765 -5.466 1.00 0.00 C ATOM 369 CZ TYR A 26 -3.621 -7.520 -5.581 1.00 0.00 C ATOM 370 OH TYR A 26 -3.608 -6.656 -4.510 1.00 0.00 O ATOM 0 H TYR A 26 -5.244 -11.790 -7.667 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.604 -9.695 -9.685 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.122 -11.122 -8.654 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.130 -9.758 -9.754 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.700 -7.705 -8.760 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.595 -10.602 -6.451 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.675 -6.162 -6.851 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.572 -9.063 -4.538 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.612 -7.170 -3.675 1.00 0.00 H new ATOM 380 N THR A 27 -4.962 -10.950 -11.781 1.00 0.00 N ATOM 381 CA THR A 27 -4.884 -11.729 -13.010 1.00 0.00 C ATOM 382 C THR A 27 -3.491 -11.651 -13.623 1.00 0.00 C ATOM 383 O THR A 27 -2.858 -12.673 -13.883 1.00 0.00 O ATOM 384 CB THR A 27 -5.917 -11.247 -14.046 1.00 0.00 C ATOM 385 OG1 THR A 27 -5.685 -9.871 -14.366 1.00 0.00 O ATOM 386 CG2 THR A 27 -7.333 -11.419 -13.519 1.00 0.00 C ATOM 0 H THR A 27 -4.992 -9.940 -11.923 1.00 0.00 H new ATOM 0 HA THR A 27 -5.103 -12.763 -12.744 1.00 0.00 H new ATOM 0 HB THR A 27 -5.806 -11.852 -14.946 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.345 -9.573 -15.026 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.045 -11.072 -14.268 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.516 -12.472 -13.305 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.455 -10.837 -12.606 1.00 0.00 H new ATOM 394 N GLY A 28 -3.017 -10.430 -13.853 1.00 0.00 N ATOM 395 CA GLY A 28 -1.701 -10.241 -14.434 1.00 0.00 C ATOM 396 C GLY A 28 -0.829 -9.318 -13.606 1.00 0.00 C ATOM 397 O GLY A 28 -1.329 -8.557 -12.778 1.00 0.00 O ATOM 0 H GLY A 28 -3.522 -9.568 -13.647 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.209 -11.208 -14.534 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.806 -9.832 -15.439 1.00 0.00 H new ATOM 401 N SER A 29 0.480 -9.387 -13.828 1.00 0.00 N ATOM 402 CA SER A 29 1.425 -8.555 -13.092 1.00 0.00 C ATOM 403 C SER A 29 2.586 -8.130 -13.986 1.00 0.00 C ATOM 404 O SER A 29 3.043 -8.896 -14.835 1.00 0.00 O ATOM 405 CB SER A 29 1.955 -9.307 -11.870 1.00 0.00 C ATOM 406 OG SER A 29 3.096 -10.079 -12.203 1.00 0.00 O ATOM 0 H SER A 29 0.910 -10.010 -14.511 1.00 0.00 H new ATOM 0 HA SER A 29 0.900 -7.660 -12.759 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.209 -8.596 -11.084 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.175 -9.957 -11.472 1.00 0.00 H new ATOM 0 HG SER A 29 3.417 -10.549 -11.405 1.00 0.00 H new ATOM 412 N CYS A 30 3.059 -6.904 -13.789 1.00 0.00 N ATOM 413 CA CYS A 30 4.166 -6.375 -14.576 1.00 0.00 C ATOM 414 C CYS A 30 5.364 -6.060 -13.686 1.00 0.00 C ATOM 415 O CYS A 30 5.241 -5.342 -12.693 1.00 0.00 O ATOM 416 CB CYS A 30 3.729 -5.116 -15.327 1.00 0.00 C ATOM 417 SG CYS A 30 2.130 -5.278 -16.185 1.00 0.00 S ATOM 0 H CYS A 30 2.692 -6.258 -13.090 1.00 0.00 H new ATOM 0 HA CYS A 30 4.462 -7.136 -15.298 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.668 -4.288 -14.621 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.496 -4.857 -16.057 1.00 0.00 H new ATOM 422 N ARG A 31 6.522 -6.601 -14.048 1.00 0.00 N ATOM 423 CA ARG A 31 7.743 -6.379 -13.283 1.00 0.00 C ATOM 424 C ARG A 31 7.990 -4.887 -13.075 1.00 0.00 C ATOM 425 O ARG A 31 7.853 -4.090 -14.003 1.00 0.00 O ATOM 426 CB ARG A 31 8.940 -7.011 -13.995 1.00 0.00 C ATOM 427 CG ARG A 31 9.030 -8.518 -13.815 1.00 0.00 C ATOM 428 CD ARG A 31 10.456 -9.016 -13.991 1.00 0.00 C ATOM 429 NE ARG A 31 10.591 -10.426 -13.637 1.00 0.00 N ATOM 430 CZ ARG A 31 10.191 -11.422 -14.420 1.00 0.00 C ATOM 431 NH1 ARG A 31 9.635 -11.163 -15.596 1.00 0.00 N ATOM 432 NH2 ARG A 31 10.348 -12.680 -14.029 1.00 0.00 N ATOM 0 H ARG A 31 6.641 -7.197 -14.867 1.00 0.00 H new ATOM 0 HA ARG A 31 7.621 -6.850 -12.307 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.880 -6.784 -15.059 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.857 -6.554 -13.622 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.669 -8.789 -12.823 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.379 -9.011 -14.537 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.765 -8.871 -15.026 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.127 -8.421 -13.371 1.00 0.00 H new ATOM 0 HE ARG A 31 11.016 -10.659 -12.739 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.514 -10.197 -15.901 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.329 -11.930 -16.195 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.776 -12.884 -13.126 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.040 -13.443 -14.631 1.00 0.00 H new ATOM 446 N TYR A 32 8.355 -4.518 -11.852 1.00 0.00 N ATOM 447 CA TYR A 32 8.618 -3.123 -11.522 1.00 0.00 C ATOM 448 C TYR A 32 10.116 -2.870 -11.379 1.00 0.00 C ATOM 449 O TYR A 32 10.919 -3.804 -11.390 1.00 0.00 O ATOM 450 CB TYR A 32 7.899 -2.738 -10.228 1.00 0.00 C ATOM 451 CG TYR A 32 7.520 -1.276 -10.157 1.00 0.00 C ATOM 452 CD1 TYR A 32 6.481 -0.770 -10.928 1.00 0.00 C ATOM 453 CD2 TYR A 32 8.201 -0.402 -9.319 1.00 0.00 C ATOM 454 CE1 TYR A 32 6.132 0.565 -10.867 1.00 0.00 C ATOM 455 CE2 TYR A 32 7.857 0.935 -9.250 1.00 0.00 C ATOM 456 CZ TYR A 32 6.823 1.413 -10.026 1.00 0.00 C ATOM 457 OH TYR A 32 6.477 2.744 -9.962 1.00 0.00 O ATOM 0 H TYR A 32 8.475 -5.166 -11.073 1.00 0.00 H new ATOM 0 HA TYR A 32 8.240 -2.506 -12.337 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.998 -3.343 -10.129 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.540 -2.980 -9.380 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.937 -1.432 -11.586 1.00 0.00 H new ATOM 0 HD2 TYR A 32 9.013 -0.773 -8.711 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.323 0.943 -11.474 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.395 1.601 -8.592 1.00 0.00 H new ATOM 0 HH TYR A 32 7.060 3.203 -9.322 1.00 0.00 H new ATOM 467 N PHE A 33 10.485 -1.601 -11.244 1.00 0.00 N ATOM 468 CA PHE A 33 11.886 -1.223 -11.099 1.00 0.00 C ATOM 469 C PHE A 33 12.528 -1.955 -9.924 1.00 0.00 C ATOM 470 O PHE A 33 13.561 -2.608 -10.074 1.00 0.00 O ATOM 471 CB PHE A 33 12.011 0.289 -10.903 1.00 0.00 C ATOM 472 CG PHE A 33 13.355 0.835 -11.293 1.00 0.00 C ATOM 473 CD1 PHE A 33 13.726 0.912 -12.626 1.00 0.00 C ATOM 474 CD2 PHE A 33 14.247 1.273 -10.327 1.00 0.00 C ATOM 475 CE1 PHE A 33 14.962 1.413 -12.988 1.00 0.00 C ATOM 476 CE2 PHE A 33 15.484 1.775 -10.683 1.00 0.00 C ATOM 477 CZ PHE A 33 15.842 1.847 -12.015 1.00 0.00 C ATOM 0 H PHE A 33 9.833 -0.816 -11.232 1.00 0.00 H new ATOM 0 HA PHE A 33 12.410 -1.508 -12.012 1.00 0.00 H new ATOM 0 HB2 PHE A 33 11.240 0.788 -11.490 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.820 0.529 -9.857 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.041 0.577 -13.391 1.00 0.00 H new ATOM 0 HD2 PHE A 33 13.972 1.221 -9.284 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.240 1.465 -14.030 1.00 0.00 H new ATOM 0 HE2 PHE A 33 16.171 2.111 -9.920 1.00 0.00 H new ATOM 0 HZ PHE A 33 16.807 2.242 -12.295 1.00 0.00 H new ATOM 487 N LEU A 34 11.909 -1.840 -8.754 1.00 0.00 N ATOM 488 CA LEU A 34 12.418 -2.489 -7.551 1.00 0.00 C ATOM 489 C LEU A 34 11.605 -3.736 -7.220 1.00 0.00 C ATOM 490 O LEU A 34 12.162 -4.790 -6.915 1.00 0.00 O ATOM 491 CB LEU A 34 12.387 -1.517 -6.371 1.00 0.00 C ATOM 492 CG LEU A 34 13.582 -0.572 -6.248 1.00 0.00 C ATOM 493 CD1 LEU A 34 13.152 0.758 -5.648 1.00 0.00 C ATOM 494 CD2 LEU A 34 14.681 -1.207 -5.408 1.00 0.00 C ATOM 0 H LEU A 34 11.053 -1.303 -8.613 1.00 0.00 H new ATOM 0 HA LEU A 34 13.449 -2.789 -7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.480 -0.916 -6.445 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.311 -2.096 -5.451 1.00 0.00 H new ATOM 0 HG LEU A 34 13.977 -0.386 -7.247 1.00 0.00 H new ATOM 0 HD11 LEU A 34 14.016 1.418 -5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.401 1.220 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.731 0.591 -4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 34 15.524 -0.520 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 34 14.298 -1.424 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 34 15.010 -2.133 -5.879 1.00 0.00 H new ATOM 506 N GLY A 35 10.283 -3.609 -7.284 1.00 0.00 N ATOM 507 CA GLY A 35 9.414 -4.734 -6.990 1.00 0.00 C ATOM 508 C GLY A 35 8.598 -5.166 -8.192 1.00 0.00 C ATOM 509 O GLY A 35 9.141 -5.380 -9.277 1.00 0.00 O ATOM 0 H GLY A 35 9.798 -2.747 -7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.016 -5.574 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.741 -4.466 -6.175 1.00 0.00 H new ATOM 513 N THR A 36 7.289 -5.297 -8.002 1.00 0.00 N ATOM 514 CA THR A 36 6.397 -5.709 -9.078 1.00 0.00 C ATOM 515 C THR A 36 5.026 -5.059 -8.935 1.00 0.00 C ATOM 516 O THR A 36 4.662 -4.582 -7.860 1.00 0.00 O ATOM 517 CB THR A 36 6.226 -7.240 -9.110 1.00 0.00 C ATOM 518 OG1 THR A 36 7.474 -7.878 -8.818 1.00 0.00 O ATOM 519 CG2 THR A 36 5.721 -7.699 -10.470 1.00 0.00 C ATOM 0 H THR A 36 6.823 -5.123 -7.112 1.00 0.00 H new ATOM 0 HA THR A 36 6.855 -5.382 -10.011 1.00 0.00 H new ATOM 0 HB THR A 36 5.491 -7.518 -8.355 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.817 -8.312 -9.627 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.608 -8.783 -10.469 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.757 -7.234 -10.676 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.436 -7.409 -11.240 1.00 0.00 H new ATOM 527 N CYS A 37 4.268 -5.043 -10.026 1.00 0.00 N ATOM 528 CA CYS A 37 2.935 -4.451 -10.024 1.00 0.00 C ATOM 529 C CYS A 37 1.871 -5.507 -10.306 1.00 0.00 C ATOM 530 O CYS A 37 1.802 -6.057 -11.406 1.00 0.00 O ATOM 531 CB CYS A 37 2.849 -3.333 -11.064 1.00 0.00 C ATOM 532 SG CYS A 37 1.299 -2.377 -11.002 1.00 0.00 S ATOM 0 H CYS A 37 4.554 -5.434 -10.924 1.00 0.00 H new ATOM 0 HA CYS A 37 2.752 -4.032 -9.035 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.689 -2.653 -10.921 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.956 -3.767 -12.058 1.00 0.00 H new ATOM 537 N CYS A 38 1.041 -5.785 -9.306 1.00 0.00 N ATOM 538 CA CYS A 38 -0.020 -6.774 -9.444 1.00 0.00 C ATOM 539 C CYS A 38 -1.344 -6.105 -9.805 1.00 0.00 C ATOM 540 O CYS A 38 -1.782 -5.168 -9.136 1.00 0.00 O ATOM 541 CB CYS A 38 -0.176 -7.572 -8.148 1.00 0.00 C ATOM 542 SG CYS A 38 1.275 -8.587 -7.721 1.00 0.00 S ATOM 0 H CYS A 38 1.084 -5.338 -8.390 1.00 0.00 H new ATOM 0 HA CYS A 38 0.255 -7.454 -10.250 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.376 -6.880 -7.330 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.047 -8.221 -8.236 1.00 0.00 H new ATOM 547 N THR A 39 -1.977 -6.594 -10.867 1.00 0.00 N ATOM 548 CA THR A 39 -3.250 -6.044 -11.317 1.00 0.00 C ATOM 549 C THR A 39 -4.326 -7.121 -11.371 1.00 0.00 C ATOM 550 O THR A 39 -4.040 -8.316 -11.446 1.00 0.00 O ATOM 551 CB THR A 39 -3.120 -5.394 -12.708 1.00 0.00 C ATOM 552 OG1 THR A 39 -2.161 -6.109 -13.495 1.00 0.00 O ATOM 553 CG2 THR A 39 -2.699 -3.937 -12.588 1.00 0.00 C ATOM 0 H THR A 39 -1.629 -7.369 -11.431 1.00 0.00 H new ATOM 0 HA THR A 39 -3.539 -5.282 -10.593 1.00 0.00 H new ATOM 0 HB THR A 39 -4.094 -5.435 -13.196 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.200 -7.062 -13.272 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.614 -3.500 -13.583 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.445 -3.389 -12.013 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.736 -3.877 -12.082 1.00 0.00 H new ATOM 561 N PRO A 40 -5.597 -6.692 -11.332 1.00 0.00 N ATOM 562 CA PRO A 40 -5.950 -5.272 -11.242 1.00 0.00 C ATOM 563 C PRO A 40 -5.603 -4.674 -9.883 1.00 0.00 C ATOM 564 O PRO A 40 -5.160 -5.380 -8.979 1.00 0.00 O ATOM 565 CB PRO A 40 -7.466 -5.270 -11.457 1.00 0.00 C ATOM 566 CG PRO A 40 -7.911 -6.625 -11.027 1.00 0.00 C ATOM 567 CD PRO A 40 -6.786 -7.560 -11.373 1.00 0.00 C ATOM 0 HA PRO A 40 -5.402 -4.668 -11.966 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.948 -4.490 -10.868 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.718 -5.083 -12.501 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.121 -6.646 -9.958 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.830 -6.914 -11.537 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.710 -8.380 -10.658 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.923 -8.007 -12.357 1.00 0.00 H new ATOM 575 N ALA A 41 -5.809 -3.368 -9.747 1.00 0.00 N ATOM 576 CA ALA A 41 -5.521 -2.675 -8.498 1.00 0.00 C ATOM 577 C ALA A 41 -6.572 -2.991 -7.439 1.00 0.00 C ATOM 578 O ALA A 41 -7.678 -2.451 -7.469 1.00 0.00 O ATOM 579 CB ALA A 41 -5.441 -1.174 -8.733 1.00 0.00 C ATOM 0 H ALA A 41 -6.174 -2.769 -10.487 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.557 -3.026 -8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -5.225 -0.669 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.648 -0.960 -9.449 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.392 -0.816 -9.127 1.00 0.00 H new ATOM 585 N ASP A 42 -6.220 -3.869 -6.507 1.00 0.00 N ATOM 586 CA ASP A 42 -7.134 -4.257 -5.438 1.00 0.00 C ATOM 587 C ASP A 42 -6.642 -3.743 -4.089 1.00 0.00 C ATOM 588 O ASP A 42 -5.459 -3.444 -3.922 1.00 0.00 O ATOM 589 CB ASP A 42 -7.284 -5.779 -5.394 1.00 0.00 C ATOM 590 CG ASP A 42 -7.818 -6.346 -6.695 1.00 0.00 C ATOM 591 OD1 ASP A 42 -8.654 -5.674 -7.336 1.00 0.00 O ATOM 592 OD2 ASP A 42 -7.400 -7.460 -7.072 1.00 0.00 O ATOM 0 H ASP A 42 -5.309 -4.326 -6.469 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.106 -3.809 -5.644 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.316 -6.230 -5.174 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.955 -6.052 -4.580 1.00 0.00 H new