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 31:sc= 0.489 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0631 X(o=-0.063,f=-0.063) 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 -135:sc= 1.3 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 45:sc= 0.242 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -120:sc= 0.424 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.297 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= -0.132 USER MOD Single : A 39 THR OG1 : rot 35:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.271 1.227 -3.427 1.00 12.22 N ATOM 9 CA THR A 2 2.192 2.362 -4.339 1.00 23.12 C ATOM 10 C THR A 2 1.338 2.030 -5.557 1.00 41.54 C ATOM 11 O THR A 2 1.024 0.867 -5.808 1.00 44.14 O ATOM 12 CB THR A 2 3.591 2.801 -4.810 1.00 75.11 C ATOM 13 OG1 THR A 2 4.559 2.532 -3.791 1.00 24.43 O ATOM 14 CG2 THR A 2 3.606 4.284 -5.152 1.00 23.55 C ATOM 0 HA THR A 2 1.729 3.180 -3.787 1.00 23.12 H new ATOM 0 HB THR A 2 3.842 2.234 -5.707 1.00 75.11 H new ATOM 0 HG1 THR A 2 4.286 1.740 -3.282 1.00 24.43 H new ATOM 0 HG21 THR A 2 4.604 4.571 -5.482 1.00 23.55 H new ATOM 0 HG22 THR A 2 2.889 4.481 -5.949 1.00 23.55 H new ATOM 0 HG23 THR A 2 3.335 4.864 -4.270 1.00 23.55 H new ATOM 22 N ALA A 3 0.967 3.059 -6.312 1.00 34.05 N ATOM 23 CA ALA A 3 0.150 2.876 -7.506 1.00 24.52 C ATOM 24 C ALA A 3 1.023 2.699 -8.744 1.00 42.22 C ATOM 25 O ALA A 3 1.874 3.539 -9.042 1.00 13.32 O ATOM 26 CB ALA A 3 -0.794 4.055 -7.686 1.00 0.43 C ATOM 0 H ALA A 3 1.219 4.028 -6.118 1.00 34.05 H new ATOM 0 HA ALA A 3 -0.442 1.970 -7.377 1.00 24.52 H new ATOM 0 HB1 ALA A 3 -1.397 3.905 -8.581 1.00 0.43 H new ATOM 0 HB2 ALA A 3 -1.447 4.134 -6.817 1.00 0.43 H new ATOM 0 HB3 ALA A 3 -0.215 4.973 -7.789 1.00 0.43 H new ATOM 32 N CYS A 4 0.808 1.603 -9.462 1.00 74.41 N ATOM 33 CA CYS A 4 1.574 1.315 -10.669 1.00 3.34 C ATOM 34 C CYS A 4 0.650 1.111 -11.865 1.00 22.11 C ATOM 35 O CYS A 4 -0.568 1.018 -11.713 1.00 41.30 O ATOM 36 CB CYS A 4 2.442 0.072 -10.462 1.00 13.51 C ATOM 37 SG CYS A 4 1.557 -1.338 -9.722 1.00 70.43 S ATOM 0 H CYS A 4 0.109 0.898 -9.229 1.00 74.41 H new ATOM 0 HA CYS A 4 2.218 2.170 -10.873 1.00 3.34 H new ATOM 0 HB2 CYS A 4 2.853 -0.235 -11.424 1.00 13.51 H new ATOM 0 HB3 CYS A 4 3.286 0.333 -9.823 1.00 13.51 H new ATOM 42 N SER A 5 1.238 1.041 -13.055 1.00 60.31 N ATOM 43 CA SER A 5 0.468 0.850 -14.278 1.00 51.24 C ATOM 44 C SER A 5 1.081 -0.248 -15.141 1.00 42.44 C ATOM 45 O SER A 5 2.302 -0.382 -15.221 1.00 21.13 O ATOM 46 CB SER A 5 0.398 2.158 -15.070 1.00 75.31 C ATOM 47 OG SER A 5 0.920 3.239 -14.317 1.00 42.12 O ATOM 0 H SER A 5 2.245 1.114 -13.198 1.00 60.31 H new ATOM 0 HA SER A 5 -0.541 0.547 -13.999 1.00 51.24 H new ATOM 0 HB2 SER A 5 0.958 2.054 -15.999 1.00 75.31 H new ATOM 0 HB3 SER A 5 -0.637 2.367 -15.343 1.00 75.31 H new ATOM 0 HG SER A 5 0.865 4.062 -14.846 1.00 42.12 H new ATOM 53 N CYS A 6 0.225 -1.031 -15.789 1.00 13.03 N ATOM 54 CA CYS A 6 0.679 -2.119 -16.646 1.00 1.34 C ATOM 55 C CYS A 6 0.518 -1.753 -18.119 1.00 22.10 C ATOM 56 O CYS A 6 0.436 -2.628 -18.980 1.00 53.55 O ATOM 57 CB CYS A 6 -0.100 -3.399 -16.339 1.00 4.22 C ATOM 58 SG CYS A 6 0.626 -4.409 -15.008 1.00 10.44 S ATOM 0 H CYS A 6 -0.789 -0.932 -15.736 1.00 13.03 H new ATOM 0 HA CYS A 6 1.737 -2.290 -16.445 1.00 1.34 H new ATOM 0 HB2 CYS A 6 -1.121 -3.133 -16.064 1.00 4.22 H new ATOM 0 HB3 CYS A 6 -0.161 -4.001 -17.246 1.00 4.22 H new ATOM 63 N GLY A 7 0.475 -0.455 -18.400 1.00 11.53 N ATOM 64 CA GLY A 7 0.324 0.004 -19.769 1.00 20.11 C ATOM 65 C GLY A 7 -0.879 0.908 -19.948 1.00 75.12 C ATOM 66 O GLY A 7 -0.736 2.084 -20.280 1.00 41.42 O ATOM 0 H GLY A 7 0.542 0.288 -17.704 1.00 11.53 H new ATOM 0 HA2 GLY A 7 1.225 0.539 -20.071 1.00 20.11 H new ATOM 0 HA3 GLY A 7 0.228 -0.858 -20.429 1.00 20.11 H new ATOM 70 N ASN A 8 -2.069 0.358 -19.729 1.00 42.21 N ATOM 71 CA ASN A 8 -3.302 1.123 -19.871 1.00 13.13 C ATOM 72 C ASN A 8 -4.255 0.838 -18.714 1.00 74.41 C ATOM 73 O ASN A 8 -5.471 0.975 -18.850 1.00 14.52 O ATOM 74 CB ASN A 8 -3.983 0.792 -21.200 1.00 64.22 C ATOM 75 CG ASN A 8 -3.098 1.094 -22.394 1.00 5.43 C ATOM 76 OD1 ASN A 8 -3.140 2.192 -22.950 1.00 0.42 O ATOM 77 ND2 ASN A 8 -2.288 0.120 -22.793 1.00 31.35 N ATOM 0 H ASN A 8 -2.205 -0.614 -19.453 1.00 42.21 H new ATOM 0 HA ASN A 8 -3.046 2.182 -19.856 1.00 13.13 H new ATOM 0 HB2 ASN A 8 -4.257 -0.263 -21.212 1.00 64.22 H new ATOM 0 HB3 ASN A 8 -4.908 1.363 -21.283 1.00 64.22 H new ATOM 0 HD21 ASN A 8 -1.668 0.267 -23.590 1.00 31.35 H new ATOM 0 HD22 ASN A 8 -2.286 -0.775 -22.303 1.00 31.35 H new ATOM 84 N SER A 9 -3.695 0.439 -17.577 1.00 4.31 N ATOM 85 CA SER A 9 -4.495 0.131 -16.397 1.00 63.33 C ATOM 86 C SER A 9 -3.712 0.421 -15.120 1.00 34.01 C ATOM 87 O SER A 9 -2.508 0.673 -15.159 1.00 13.45 O ATOM 88 CB SER A 9 -4.930 -1.336 -16.420 1.00 35.11 C ATOM 89 OG SER A 9 -6.002 -1.563 -15.519 1.00 65.12 O ATOM 0 H SER A 9 -2.690 0.321 -17.448 1.00 4.31 H new ATOM 0 HA SER A 9 -5.381 0.766 -16.412 1.00 63.33 H new ATOM 0 HB2 SER A 9 -5.234 -1.613 -17.429 1.00 35.11 H new ATOM 0 HB3 SER A 9 -4.086 -1.973 -16.155 1.00 35.11 H new ATOM 0 HG SER A 9 -6.263 -2.507 -15.553 1.00 65.12 H new ATOM 95 N LYS A 10 -4.406 0.382 -13.987 1.00 14.41 N ATOM 96 CA LYS A 10 -3.780 0.640 -12.696 1.00 72.25 C ATOM 97 C LYS A 10 -3.641 -0.649 -11.893 1.00 2.32 C ATOM 98 O LYS A 10 -4.459 -1.559 -12.014 1.00 73.13 O ATOM 99 CB LYS A 10 -4.598 1.662 -11.904 1.00 25.24 C ATOM 100 CG LYS A 10 -4.768 2.991 -12.618 1.00 41.23 C ATOM 101 CD LYS A 10 -5.667 3.934 -11.837 1.00 13.34 C ATOM 102 CE LYS A 10 -4.940 4.539 -10.646 1.00 21.24 C ATOM 103 NZ LYS A 10 -5.884 5.162 -9.676 1.00 65.44 N ATOM 0 H LYS A 10 -5.403 0.174 -13.937 1.00 14.41 H new ATOM 0 HA LYS A 10 -2.784 1.044 -12.877 1.00 72.25 H new ATOM 0 HB2 LYS A 10 -5.582 1.243 -11.695 1.00 25.24 H new ATOM 0 HB3 LYS A 10 -4.114 1.835 -10.943 1.00 25.24 H new ATOM 0 HG2 LYS A 10 -3.792 3.454 -12.763 1.00 41.23 H new ATOM 0 HG3 LYS A 10 -5.191 2.821 -13.608 1.00 41.23 H new ATOM 0 HD2 LYS A 10 -6.018 4.730 -12.493 1.00 13.34 H new ATOM 0 HD3 LYS A 10 -6.549 3.394 -11.491 1.00 13.34 H new ATOM 0 HE2 LYS A 10 -4.361 3.765 -10.143 1.00 21.24 H new ATOM 0 HE3 LYS A 10 -4.232 5.290 -10.996 1.00 21.24 H new ATOM 0 HZ1 LYS A 10 -5.349 5.563 -8.879 1.00 65.44 H new ATOM 0 HZ2 LYS A 10 -6.419 5.918 -10.149 1.00 65.44 H new ATOM 0 HZ3 LYS A 10 -6.544 4.441 -9.322 1.00 65.44 H new ATOM 117 N GLY A 11 -2.599 -0.719 -11.069 1.00 2.31 N ATOM 118 CA GLY A 11 -2.372 -1.899 -10.257 1.00 74.30 C ATOM 119 C GLY A 11 -1.660 -1.582 -8.958 1.00 11.15 C ATOM 120 O GLY A 11 -1.264 -0.440 -8.723 1.00 15.45 O ATOM 0 H GLY A 11 -1.908 0.022 -10.950 1.00 2.31 H new ATOM 0 HA2 GLY A 11 -3.328 -2.374 -10.037 1.00 74.30 H new ATOM 0 HA3 GLY A 11 -1.782 -2.619 -10.825 1.00 74.30 H new ATOM 124 N ILE A 12 -1.499 -2.593 -8.110 1.00 44.53 N ATOM 125 CA ILE A 12 -0.829 -2.414 -6.827 1.00 74.10 C ATOM 126 C ILE A 12 0.642 -2.803 -6.917 1.00 3.22 C ATOM 127 O ILE A 12 0.980 -3.903 -7.353 1.00 33.22 O ATOM 128 CB ILE A 12 -1.503 -3.248 -5.721 1.00 42.34 C ATOM 129 CG1 ILE A 12 -2.969 -2.839 -5.565 1.00 24.24 C ATOM 130 CG2 ILE A 12 -0.758 -3.081 -4.405 1.00 64.42 C ATOM 131 CD1 ILE A 12 -3.156 -1.380 -5.215 1.00 42.31 C ATOM 0 H ILE A 12 -1.823 -3.544 -8.288 1.00 44.53 H new ATOM 0 HA ILE A 12 -0.907 -1.357 -6.573 1.00 74.10 H new ATOM 0 HB ILE A 12 -1.468 -4.299 -6.006 1.00 42.34 H new ATOM 0 HG12 ILE A 12 -3.498 -3.052 -6.494 1.00 24.24 H new ATOM 0 HG13 ILE A 12 -3.428 -3.452 -4.789 1.00 24.24 H new ATOM 0 HG21 ILE A 12 -1.246 -3.676 -3.633 1.00 64.42 H new ATOM 0 HG22 ILE A 12 0.272 -3.416 -4.525 1.00 64.42 H new ATOM 0 HG23 ILE A 12 -0.766 -2.031 -4.113 1.00 64.42 H new ATOM 0 HD11 ILE A 12 -4.220 -1.162 -5.120 1.00 42.31 H new ATOM 0 HD12 ILE A 12 -2.656 -1.165 -4.270 1.00 42.31 H new ATOM 0 HD13 ILE A 12 -2.727 -0.759 -6.002 1.00 42.31 H new ATOM 143 N TYR A 13 1.515 -1.892 -6.498 1.00 51.03 N ATOM 144 CA TYR A 13 2.951 -2.139 -6.531 1.00 13.32 C ATOM 145 C TYR A 13 3.414 -2.829 -5.252 1.00 64.20 C ATOM 146 O TYR A 13 3.407 -2.234 -4.175 1.00 32.10 O ATOM 147 CB TYR A 13 3.711 -0.824 -6.719 1.00 4.25 C ATOM 148 CG TYR A 13 5.189 -0.932 -6.421 1.00 24.12 C ATOM 149 CD1 TYR A 13 5.936 -2.007 -6.888 1.00 12.33 C ATOM 150 CD2 TYR A 13 5.840 0.041 -5.671 1.00 50.21 C ATOM 151 CE1 TYR A 13 7.287 -2.110 -6.617 1.00 13.10 C ATOM 152 CE2 TYR A 13 7.191 -0.053 -5.397 1.00 71.04 C ATOM 153 CZ TYR A 13 7.909 -1.131 -5.872 1.00 43.43 C ATOM 154 OH TYR A 13 9.255 -1.229 -5.601 1.00 3.24 O ATOM 0 H TYR A 13 1.253 -0.977 -6.132 1.00 51.03 H new ATOM 0 HA TYR A 13 3.162 -2.797 -7.374 1.00 13.32 H new ATOM 0 HB2 TYR A 13 3.580 -0.482 -7.745 1.00 4.25 H new ATOM 0 HB3 TYR A 13 3.273 -0.065 -6.071 1.00 4.25 H new ATOM 0 HD1 TYR A 13 5.452 -2.775 -7.473 1.00 12.33 H new ATOM 0 HD2 TYR A 13 5.280 0.885 -5.296 1.00 50.21 H new ATOM 0 HE1 TYR A 13 7.852 -2.953 -6.987 1.00 13.10 H new ATOM 0 HE2 TYR A 13 7.682 0.713 -4.815 1.00 71.04 H new ATOM 0 HH TYR A 13 9.415 -1.016 -4.658 1.00 3.24 H new ATOM 164 N TRP A 14 3.818 -4.088 -5.381 1.00 73.23 N ATOM 165 CA TRP A 14 4.286 -4.861 -4.237 1.00 24.54 C ATOM 166 C TRP A 14 5.808 -4.842 -4.153 1.00 24.43 C ATOM 167 O TRP A 14 6.496 -5.274 -5.078 1.00 61.25 O ATOM 168 CB TRP A 14 3.786 -6.304 -4.330 1.00 74.01 C ATOM 169 CG TRP A 14 2.293 -6.419 -4.272 1.00 75.32 C ATOM 170 CD1 TRP A 14 1.420 -6.286 -5.314 1.00 35.00 C ATOM 171 CD2 TRP A 14 1.498 -6.690 -3.113 1.00 5.13 C ATOM 172 NE1 TRP A 14 0.129 -6.457 -4.872 1.00 65.12 N ATOM 173 CE2 TRP A 14 0.151 -6.707 -3.526 1.00 24.54 C ATOM 174 CE3 TRP A 14 1.793 -6.921 -1.767 1.00 64.41 C ATOM 175 CZ2 TRP A 14 -0.896 -6.945 -2.639 1.00 24.50 C ATOM 176 CZ3 TRP A 14 0.753 -7.158 -0.888 1.00 64.44 C ATOM 177 CH2 TRP A 14 -0.578 -7.169 -1.326 1.00 43.14 C ATOM 0 H TRP A 14 3.831 -4.595 -6.266 1.00 73.23 H new ATOM 0 HA TRP A 14 3.885 -4.403 -3.333 1.00 24.54 H new ATOM 0 HB2 TRP A 14 4.142 -6.745 -5.261 1.00 74.01 H new ATOM 0 HB3 TRP A 14 4.220 -6.885 -3.516 1.00 74.01 H new ATOM 0 HD1 TRP A 14 1.702 -6.077 -6.335 1.00 35.00 H new ATOM 0 HE1 TRP A 14 -0.708 -6.406 -5.452 1.00 65.12 H new ATOM 0 HE3 TRP A 14 2.816 -6.914 -1.420 1.00 64.41 H new ATOM 0 HZ2 TRP A 14 -1.922 -6.953 -2.975 1.00 24.50 H new ATOM 0 HZ3 TRP A 14 0.970 -7.338 0.155 1.00 64.44 H new ATOM 0 HH2 TRP A 14 -1.368 -7.358 -0.614 1.00 43.14 H new ATOM 188 N PHE A 15 6.330 -4.341 -3.038 1.00 12.32 N ATOM 189 CA PHE A 15 7.772 -4.265 -2.835 1.00 12.22 C ATOM 190 C PHE A 15 8.378 -5.660 -2.718 1.00 61.43 C ATOM 191 O PHE A 15 8.063 -6.411 -1.795 1.00 13.24 O ATOM 192 CB PHE A 15 8.088 -3.452 -1.577 1.00 63.24 C ATOM 193 CG PHE A 15 8.130 -1.971 -1.816 1.00 1.22 C ATOM 194 CD1 PHE A 15 9.128 -1.409 -2.597 1.00 4.01 C ATOM 195 CD2 PHE A 15 7.172 -1.138 -1.260 1.00 74.33 C ATOM 196 CE1 PHE A 15 9.169 -0.046 -2.817 1.00 41.45 C ATOM 197 CE2 PHE A 15 7.207 0.226 -1.478 1.00 3.11 C ATOM 198 CZ PHE A 15 8.207 0.773 -2.259 1.00 34.10 C ATOM 0 H PHE A 15 5.776 -3.982 -2.261 1.00 12.32 H new ATOM 0 HA PHE A 15 8.211 -3.769 -3.700 1.00 12.22 H new ATOM 0 HB2 PHE A 15 7.338 -3.668 -0.816 1.00 63.24 H new ATOM 0 HB3 PHE A 15 9.049 -3.775 -1.177 1.00 63.24 H new ATOM 0 HD1 PHE A 15 9.882 -2.044 -3.038 1.00 4.01 H new ATOM 0 HD2 PHE A 15 6.388 -1.560 -0.649 1.00 74.33 H new ATOM 0 HE1 PHE A 15 9.953 0.379 -3.425 1.00 41.45 H new ATOM 0 HE2 PHE A 15 6.454 0.863 -1.039 1.00 3.11 H new ATOM 0 HZ PHE A 15 8.236 1.839 -2.433 1.00 34.10 H new ATOM 208 N TYR A 16 9.248 -6.001 -3.662 1.00 32.21 N ATOM 209 CA TYR A 16 9.897 -7.307 -3.668 1.00 41.53 C ATOM 210 C TYR A 16 8.867 -8.427 -3.550 1.00 65.22 C ATOM 211 O TYR A 16 8.814 -9.132 -2.541 1.00 42.14 O ATOM 212 CB TYR A 16 10.907 -7.403 -2.524 1.00 21.15 C ATOM 213 CG TYR A 16 12.059 -6.432 -2.650 1.00 34.51 C ATOM 214 CD1 TYR A 16 11.894 -5.086 -2.353 1.00 4.15 C ATOM 215 CD2 TYR A 16 13.313 -6.862 -3.065 1.00 24.43 C ATOM 216 CE1 TYR A 16 12.944 -4.195 -2.467 1.00 71.30 C ATOM 217 CE2 TYR A 16 14.370 -5.980 -3.180 1.00 51.22 C ATOM 218 CZ TYR A 16 14.180 -4.647 -2.881 1.00 34.21 C ATOM 219 OH TYR A 16 15.228 -3.764 -2.994 1.00 41.44 O ATOM 0 H TYR A 16 9.520 -5.391 -4.433 1.00 32.21 H new ATOM 0 HA TYR A 16 10.422 -7.420 -4.616 1.00 41.53 H new ATOM 0 HB2 TYR A 16 10.392 -7.223 -1.580 1.00 21.15 H new ATOM 0 HB3 TYR A 16 11.301 -8.418 -2.483 1.00 21.15 H new ATOM 0 HD1 TYR A 16 10.928 -4.729 -2.027 1.00 4.15 H new ATOM 0 HD2 TYR A 16 13.464 -7.905 -3.302 1.00 24.43 H new ATOM 0 HE1 TYR A 16 12.798 -3.151 -2.233 1.00 71.30 H new ATOM 0 HE2 TYR A 16 15.339 -6.332 -3.502 1.00 51.22 H new ATOM 0 HH TYR A 16 16.028 -4.243 -3.296 1.00 41.44 H new ATOM 229 N ARG A 17 8.052 -8.585 -4.587 1.00 43.14 N ATOM 230 CA ARG A 17 7.025 -9.618 -4.600 1.00 72.32 C ATOM 231 C ARG A 17 6.745 -10.090 -6.025 1.00 4.30 C ATOM 232 O ARG A 17 5.766 -9.693 -6.655 1.00 74.02 O ATOM 233 CB ARG A 17 5.736 -9.094 -3.964 1.00 41.31 C ATOM 234 CG ARG A 17 5.529 -9.564 -2.533 1.00 31.10 C ATOM 235 CD ARG A 17 4.235 -9.018 -1.950 1.00 23.51 C ATOM 236 NE ARG A 17 3.652 -9.926 -0.965 1.00 52.15 N ATOM 237 CZ ARG A 17 4.103 -10.050 0.277 1.00 31.33 C ATOM 238 NH1 ARG A 17 5.136 -9.329 0.686 1.00 3.45 N ATOM 239 NH2 ARG A 17 3.519 -10.899 1.115 1.00 64.52 N ATOM 0 H ARG A 17 8.083 -8.010 -5.429 1.00 43.14 H new ATOM 0 HA ARG A 17 7.391 -10.465 -4.020 1.00 72.32 H new ATOM 0 HB2 ARG A 17 5.749 -8.004 -3.981 1.00 41.31 H new ATOM 0 HB3 ARG A 17 4.887 -9.412 -4.569 1.00 41.31 H new ATOM 0 HG2 ARG A 17 5.511 -10.654 -2.506 1.00 31.10 H new ATOM 0 HG3 ARG A 17 6.370 -9.244 -1.918 1.00 31.10 H new ATOM 0 HD2 ARG A 17 4.427 -8.052 -1.483 1.00 23.51 H new ATOM 0 HD3 ARG A 17 3.519 -8.847 -2.754 1.00 23.51 H new ATOM 0 HE ARG A 17 2.855 -10.496 -1.247 1.00 52.15 H new ATOM 0 HH11 ARG A 17 5.588 -8.676 0.046 1.00 3.45 H new ATOM 0 HH12 ARG A 17 5.480 -9.427 1.641 1.00 3.45 H new ATOM 0 HH21 ARG A 17 2.723 -11.456 0.804 1.00 64.52 H new ATOM 0 HH22 ARG A 17 3.866 -10.994 2.069 1.00 64.52 H new ATOM 253 N PRO A 18 7.627 -10.956 -6.545 1.00 31.25 N ATOM 254 CA PRO A 18 7.497 -11.501 -7.900 1.00 55.25 C ATOM 255 C PRO A 18 6.324 -12.466 -8.027 1.00 40.11 C ATOM 256 O PRO A 18 5.955 -12.868 -9.131 1.00 13.22 O ATOM 257 CB PRO A 18 8.821 -12.237 -8.115 1.00 21.11 C ATOM 258 CG PRO A 18 9.287 -12.587 -6.745 1.00 0.25 C ATOM 259 CD PRO A 18 8.818 -11.473 -5.851 1.00 33.15 C ATOM 0 HA PRO A 18 7.303 -10.721 -8.636 1.00 55.25 H new ATOM 0 HB2 PRO A 18 8.683 -13.129 -8.726 1.00 21.11 H new ATOM 0 HB3 PRO A 18 9.545 -11.606 -8.630 1.00 21.11 H new ATOM 0 HG2 PRO A 18 8.875 -13.544 -6.425 1.00 0.25 H new ATOM 0 HG3 PRO A 18 10.372 -12.681 -6.714 1.00 0.25 H new ATOM 0 HD2 PRO A 18 8.575 -11.835 -4.852 1.00 33.15 H new ATOM 0 HD3 PRO A 18 9.581 -10.703 -5.735 1.00 33.15 H new ATOM 267 N SER A 19 5.742 -12.836 -6.891 1.00 11.43 N ATOM 268 CA SER A 19 4.611 -13.757 -6.874 1.00 64.03 C ATOM 269 C SER A 19 3.434 -13.160 -6.111 1.00 52.31 C ATOM 270 O SER A 19 3.425 -13.136 -4.880 1.00 52.11 O ATOM 271 CB SER A 19 5.022 -15.088 -6.243 1.00 33.44 C ATOM 272 OG SER A 19 5.701 -14.884 -5.015 1.00 51.13 O ATOM 0 H SER A 19 6.035 -12.512 -5.969 1.00 11.43 H new ATOM 0 HA SER A 19 4.300 -13.931 -7.904 1.00 64.03 H new ATOM 0 HB2 SER A 19 4.138 -15.703 -6.075 1.00 33.44 H new ATOM 0 HB3 SER A 19 5.665 -15.637 -6.931 1.00 33.44 H new ATOM 0 HG SER A 19 5.226 -14.209 -4.487 1.00 51.13 H new ATOM 278 N CYS A 20 2.441 -12.678 -6.850 1.00 50.12 N ATOM 279 CA CYS A 20 1.256 -12.079 -6.245 1.00 63.31 C ATOM 280 C CYS A 20 0.652 -13.010 -5.198 1.00 11.23 C ATOM 281 O CYS A 20 0.816 -14.230 -5.246 1.00 2.21 O ATOM 282 CB CYS A 20 0.216 -11.759 -7.319 1.00 44.15 C ATOM 283 SG CYS A 20 0.761 -10.517 -8.536 1.00 60.03 S ATOM 0 H CYS A 20 2.433 -12.690 -7.870 1.00 50.12 H new ATOM 0 HA CYS A 20 1.557 -11.154 -5.754 1.00 63.31 H new ATOM 0 HB2 CYS A 20 -0.042 -12.678 -7.845 1.00 44.15 H new ATOM 0 HB3 CYS A 20 -0.693 -11.403 -6.835 1.00 44.15 H new ATOM 288 N PRO A 21 -0.065 -12.422 -4.228 1.00 23.14 N ATOM 289 CA PRO A 21 -0.709 -13.180 -3.151 1.00 11.31 C ATOM 290 C PRO A 21 -1.885 -14.012 -3.650 1.00 64.23 C ATOM 291 O PRO A 21 -2.314 -13.875 -4.796 1.00 45.10 O ATOM 292 CB PRO A 21 -1.194 -12.089 -2.192 1.00 34.10 C ATOM 293 CG PRO A 21 -1.362 -10.880 -3.047 1.00 22.52 C ATOM 294 CD PRO A 21 -0.301 -10.974 -4.108 1.00 61.21 C ATOM 0 HA PRO A 21 -0.028 -13.898 -2.694 1.00 11.31 H new ATOM 0 HB2 PRO A 21 -2.133 -12.370 -1.715 1.00 34.10 H new ATOM 0 HB3 PRO A 21 -0.472 -11.913 -1.395 1.00 34.10 H new ATOM 0 HG2 PRO A 21 -2.357 -10.851 -3.491 1.00 22.52 H new ATOM 0 HG3 PRO A 21 -1.248 -9.968 -2.461 1.00 22.52 H new ATOM 0 HD2 PRO A 21 -0.636 -10.542 -5.051 1.00 61.21 H new ATOM 0 HD3 PRO A 21 0.605 -10.442 -3.818 1.00 61.21 H new ATOM 302 N THR A 22 -2.403 -14.875 -2.783 1.00 20.42 N ATOM 303 CA THR A 22 -3.529 -15.731 -3.136 1.00 75.22 C ATOM 304 C THR A 22 -4.826 -15.212 -2.525 1.00 51.52 C ATOM 305 O THR A 22 -5.915 -15.489 -3.030 1.00 33.14 O ATOM 306 CB THR A 22 -3.301 -17.181 -2.671 1.00 32.12 C ATOM 307 OG1 THR A 22 -3.043 -17.210 -1.263 1.00 11.32 O ATOM 308 CG2 THR A 22 -2.136 -17.811 -3.418 1.00 24.41 C ATOM 0 H THR A 22 -2.061 -15.000 -1.830 1.00 20.42 H new ATOM 0 HA THR A 22 -3.609 -15.715 -4.223 1.00 75.22 H new ATOM 0 HB THR A 22 -4.203 -17.754 -2.886 1.00 32.12 H new ATOM 0 HG1 THR A 22 -2.901 -18.136 -0.975 1.00 11.32 H new ATOM 0 HG21 THR A 22 -1.994 -18.835 -3.073 1.00 24.41 H new ATOM 0 HG22 THR A 22 -2.349 -17.815 -4.487 1.00 24.41 H new ATOM 0 HG23 THR A 22 -1.230 -17.236 -3.230 1.00 24.41 H new ATOM 316 N ASP A 23 -4.704 -14.459 -1.439 1.00 3.51 N ATOM 317 CA ASP A 23 -5.866 -13.898 -0.761 1.00 33.12 C ATOM 318 C ASP A 23 -6.504 -12.793 -1.597 1.00 22.21 C ATOM 319 O ASP A 23 -7.680 -12.471 -1.424 1.00 44.12 O ATOM 320 CB ASP A 23 -5.470 -13.352 0.612 1.00 1.31 C ATOM 321 CG ASP A 23 -4.754 -14.384 1.461 1.00 14.42 C ATOM 322 OD1 ASP A 23 -5.376 -15.416 1.790 1.00 0.25 O ATOM 323 OD2 ASP A 23 -3.572 -14.160 1.796 1.00 53.24 O ATOM 0 H ASP A 23 -3.810 -14.222 -1.008 1.00 3.51 H new ATOM 0 HA ASP A 23 -6.597 -14.696 -0.629 1.00 33.12 H new ATOM 0 HB2 ASP A 23 -4.826 -12.483 0.482 1.00 1.31 H new ATOM 0 HB3 ASP A 23 -6.363 -13.011 1.136 1.00 1.31 H new ATOM 328 N ARG A 24 -5.721 -12.217 -2.502 1.00 25.11 N ATOM 329 CA ARG A 24 -6.208 -11.146 -3.364 1.00 20.30 C ATOM 330 C ARG A 24 -6.799 -11.712 -4.651 1.00 14.30 C ATOM 331 O ARG A 24 -6.812 -12.923 -4.861 1.00 70.31 O ATOM 332 CB ARG A 24 -5.074 -10.173 -3.695 1.00 75.34 C ATOM 333 CG ARG A 24 -4.387 -9.598 -2.467 1.00 51.14 C ATOM 334 CD ARG A 24 -5.143 -8.399 -1.916 1.00 74.42 C ATOM 335 NE ARG A 24 -4.488 -7.138 -2.251 1.00 63.21 N ATOM 336 CZ ARG A 24 -4.691 -6.005 -1.588 1.00 71.21 C ATOM 337 NH1 ARG A 24 -5.527 -5.977 -0.559 1.00 0.40 N ATOM 338 NH2 ARG A 24 -4.057 -4.898 -1.953 1.00 55.12 N ATOM 0 H ARG A 24 -4.746 -12.474 -2.658 1.00 25.11 H new ATOM 0 HA ARG A 24 -6.992 -10.610 -2.829 1.00 20.30 H new ATOM 0 HB2 ARG A 24 -4.333 -10.686 -4.308 1.00 75.34 H new ATOM 0 HB3 ARG A 24 -5.472 -9.355 -4.295 1.00 75.34 H new ATOM 0 HG2 ARG A 24 -4.311 -10.367 -1.698 1.00 51.14 H new ATOM 0 HG3 ARG A 24 -3.370 -9.302 -2.723 1.00 51.14 H new ATOM 0 HD2 ARG A 24 -6.158 -8.397 -2.313 1.00 74.42 H new ATOM 0 HD3 ARG A 24 -5.225 -8.488 -0.833 1.00 74.42 H new ATOM 0 HE ARG A 24 -3.839 -7.126 -3.038 1.00 63.21 H new ATOM 0 HH11 ARG A 24 -6.015 -6.826 -0.275 1.00 0.40 H new ATOM 0 HH12 ARG A 24 -5.682 -5.106 -0.051 1.00 0.40 H new ATOM 0 HH21 ARG A 24 -3.413 -4.916 -2.744 1.00 55.12 H new ATOM 0 HH22 ARG A 24 -4.214 -4.029 -1.443 1.00 55.12 H new ATOM 352 N GLY A 25 -7.291 -10.824 -5.510 1.00 41.14 N ATOM 353 CA GLY A 25 -7.878 -11.253 -6.766 1.00 72.41 C ATOM 354 C GLY A 25 -7.188 -10.642 -7.969 1.00 40.31 C ATOM 355 O GLY A 25 -7.785 -9.854 -8.703 1.00 24.14 O ATOM 0 H GLY A 25 -7.293 -9.815 -5.358 1.00 41.14 H new ATOM 0 HA2 GLY A 25 -7.826 -12.340 -6.835 1.00 72.41 H new ATOM 0 HA3 GLY A 25 -8.934 -10.983 -6.781 1.00 72.41 H new ATOM 359 N TYR A 26 -5.925 -11.003 -8.171 1.00 32.02 N ATOM 360 CA TYR A 26 -5.151 -10.481 -9.290 1.00 20.51 C ATOM 361 C TYR A 26 -5.072 -11.503 -10.421 1.00 4.53 C ATOM 362 O TYR A 26 -5.024 -12.710 -10.182 1.00 13.02 O ATOM 363 CB TYR A 26 -3.742 -10.103 -8.830 1.00 62.03 C ATOM 364 CG TYR A 26 -3.722 -9.066 -7.731 1.00 11.05 C ATOM 365 CD1 TYR A 26 -4.414 -7.869 -7.863 1.00 75.44 C ATOM 366 CD2 TYR A 26 -3.011 -9.284 -6.556 1.00 32.41 C ATOM 367 CE1 TYR A 26 -4.398 -6.919 -6.861 1.00 21.13 C ATOM 368 CE2 TYR A 26 -2.991 -8.341 -5.547 1.00 64.23 C ATOM 369 CZ TYR A 26 -3.685 -7.160 -5.705 1.00 40.42 C ATOM 370 OH TYR A 26 -3.667 -6.216 -4.704 1.00 34.35 O ATOM 0 H TYR A 26 -5.416 -11.655 -7.574 1.00 32.02 H new ATOM 0 HA TYR A 26 -5.655 -9.590 -9.664 1.00 20.51 H new ATOM 0 HB2 TYR A 26 -3.230 -11.000 -8.481 1.00 62.03 H new ATOM 0 HB3 TYR A 26 -3.179 -9.726 -9.684 1.00 62.03 H new ATOM 0 HD1 TYR A 26 -4.975 -7.678 -8.766 1.00 75.44 H new ATOM 0 HD2 TYR A 26 -2.465 -10.207 -6.430 1.00 32.41 H new ATOM 0 HE1 TYR A 26 -4.940 -5.993 -6.982 1.00 21.13 H new ATOM 0 HE2 TYR A 26 -2.435 -8.527 -4.640 1.00 64.23 H new ATOM 0 HH TYR A 26 -2.744 -5.930 -4.540 1.00 34.35 H new ATOM 380 N THR A 27 -5.057 -11.009 -11.656 1.00 34.42 N ATOM 381 CA THR A 27 -4.985 -11.876 -12.824 1.00 60.44 C ATOM 382 C THR A 27 -3.665 -11.693 -13.564 1.00 41.21 C ATOM 383 O THR A 27 -2.993 -12.665 -13.907 1.00 15.41 O ATOM 384 CB THR A 27 -6.148 -11.606 -13.798 1.00 21.02 C ATOM 385 OG1 THR A 27 -5.964 -10.340 -14.442 1.00 12.04 O ATOM 386 CG2 THR A 27 -7.481 -11.620 -13.065 1.00 2.42 C ATOM 0 H THR A 27 -5.094 -10.013 -11.872 1.00 34.42 H new ATOM 0 HA THR A 27 -5.056 -12.901 -12.461 1.00 60.44 H new ATOM 0 HB THR A 27 -6.156 -12.396 -14.549 1.00 21.02 H new ATOM 0 HG1 THR A 27 -6.706 -10.177 -15.061 1.00 12.04 H new ATOM 0 HG21 THR A 27 -8.287 -11.427 -13.773 1.00 2.42 H new ATOM 0 HG22 THR A 27 -7.631 -12.595 -12.601 1.00 2.42 H new ATOM 0 HG23 THR A 27 -7.481 -10.848 -12.295 1.00 2.42 H new ATOM 394 N GLY A 28 -3.297 -10.438 -13.808 1.00 13.40 N ATOM 395 CA GLY A 28 -2.058 -10.150 -14.506 1.00 31.05 C ATOM 396 C GLY A 28 -1.037 -9.469 -13.615 1.00 63.14 C ATOM 397 O GLY A 28 -1.396 -8.736 -12.695 1.00 53.51 O ATOM 0 H GLY A 28 -3.835 -9.616 -13.534 1.00 13.40 H new ATOM 0 HA2 GLY A 28 -1.637 -11.079 -14.892 1.00 31.05 H new ATOM 0 HA3 GLY A 28 -2.268 -9.514 -15.366 1.00 31.05 H new ATOM 401 N SER A 29 0.241 -9.715 -13.889 1.00 21.31 N ATOM 402 CA SER A 29 1.318 -9.125 -13.102 1.00 35.31 C ATOM 403 C SER A 29 2.426 -8.596 -14.009 1.00 73.31 C ATOM 404 O SER A 29 2.814 -9.248 -14.978 1.00 43.23 O ATOM 405 CB SER A 29 1.889 -10.156 -12.127 1.00 20.32 C ATOM 406 OG SER A 29 2.719 -11.088 -12.798 1.00 45.45 O ATOM 0 H SER A 29 0.555 -10.318 -14.649 1.00 21.31 H new ATOM 0 HA SER A 29 0.906 -8.290 -12.536 1.00 35.31 H new ATOM 0 HB2 SER A 29 2.461 -9.649 -11.350 1.00 20.32 H new ATOM 0 HB3 SER A 29 1.074 -10.682 -11.630 1.00 20.32 H new ATOM 0 HG SER A 29 3.073 -11.735 -12.153 1.00 45.45 H new ATOM 412 N CYS A 30 2.930 -7.411 -13.685 1.00 64.20 N ATOM 413 CA CYS A 30 3.993 -6.792 -14.469 1.00 73.40 C ATOM 414 C CYS A 30 5.181 -6.429 -13.582 1.00 51.45 C ATOM 415 O CYS A 30 5.043 -5.671 -12.622 1.00 64.21 O ATOM 416 CB CYS A 30 3.470 -5.541 -15.178 1.00 3.22 C ATOM 417 SG CYS A 30 1.869 -5.775 -16.014 1.00 61.51 S ATOM 0 H CYS A 30 2.620 -6.859 -12.885 1.00 64.20 H new ATOM 0 HA CYS A 30 4.326 -7.512 -15.216 1.00 73.40 H new ATOM 0 HB2 CYS A 30 3.373 -4.737 -14.449 1.00 3.22 H new ATOM 0 HB3 CYS A 30 4.208 -5.218 -15.913 1.00 3.22 H new ATOM 422 N ARG A 31 6.347 -6.975 -13.912 1.00 54.45 N ATOM 423 CA ARG A 31 7.559 -6.710 -13.147 1.00 52.41 C ATOM 424 C ARG A 31 7.765 -5.209 -12.958 1.00 74.15 C ATOM 425 O ARG A 31 7.419 -4.410 -13.829 1.00 60.31 O ATOM 426 CB ARG A 31 8.774 -7.318 -13.848 1.00 64.12 C ATOM 427 CG ARG A 31 9.201 -6.560 -15.095 1.00 32.11 C ATOM 428 CD ARG A 31 10.558 -5.901 -14.910 1.00 21.21 C ATOM 429 NE ARG A 31 10.690 -4.684 -15.707 1.00 12.23 N ATOM 430 CZ ARG A 31 11.757 -3.895 -15.672 1.00 62.54 C ATOM 431 NH1 ARG A 31 12.782 -4.194 -14.886 1.00 61.40 N ATOM 432 NH2 ARG A 31 11.803 -2.805 -16.428 1.00 33.25 N ATOM 0 H ARG A 31 6.478 -7.604 -14.704 1.00 54.45 H new ATOM 0 HA ARG A 31 7.447 -7.171 -12.166 1.00 52.41 H new ATOM 0 HB2 ARG A 31 9.609 -7.349 -13.148 1.00 64.12 H new ATOM 0 HB3 ARG A 31 8.548 -8.349 -14.120 1.00 64.12 H new ATOM 0 HG2 ARG A 31 9.240 -7.245 -15.942 1.00 32.11 H new ATOM 0 HG3 ARG A 31 8.456 -5.801 -15.333 1.00 32.11 H new ATOM 0 HD2 ARG A 31 10.704 -5.662 -13.857 1.00 21.21 H new ATOM 0 HD3 ARG A 31 11.343 -6.604 -15.189 1.00 21.21 H new ATOM 0 HE ARG A 31 9.920 -4.426 -16.324 1.00 12.23 H new ATOM 0 HH11 ARG A 31 12.752 -5.032 -14.306 1.00 61.40 H new ATOM 0 HH12 ARG A 31 13.600 -3.586 -14.861 1.00 61.40 H new ATOM 0 HH21 ARG A 31 11.018 -2.573 -17.037 1.00 33.25 H new ATOM 0 HH22 ARG A 31 12.623 -2.199 -16.400 1.00 33.25 H new ATOM 446 N TYR A 32 8.330 -4.834 -11.816 1.00 31.41 N ATOM 447 CA TYR A 32 8.580 -3.430 -11.511 1.00 73.04 C ATOM 448 C TYR A 32 10.074 -3.162 -11.362 1.00 71.10 C ATOM 449 O TYR A 32 10.885 -4.089 -11.363 1.00 4.43 O ATOM 450 CB TYR A 32 7.847 -3.027 -10.231 1.00 0.14 C ATOM 451 CG TYR A 32 7.452 -1.568 -10.193 1.00 52.31 C ATOM 452 CD1 TYR A 32 6.425 -1.086 -10.997 1.00 40.22 C ATOM 453 CD2 TYR A 32 8.103 -0.672 -9.357 1.00 3.45 C ATOM 454 CE1 TYR A 32 6.061 0.246 -10.968 1.00 13.42 C ATOM 455 CE2 TYR A 32 7.744 0.662 -9.318 1.00 61.42 C ATOM 456 CZ TYR A 32 6.722 1.116 -10.126 1.00 63.53 C ATOM 457 OH TYR A 32 6.363 2.444 -10.093 1.00 30.30 O ATOM 0 H TYR A 32 8.624 -5.483 -11.086 1.00 31.41 H new ATOM 0 HA TYR A 32 8.204 -2.831 -12.341 1.00 73.04 H new ATOM 0 HB2 TYR A 32 6.952 -3.640 -10.127 1.00 0.14 H new ATOM 0 HB3 TYR A 32 8.484 -3.245 -9.374 1.00 0.14 H new ATOM 0 HD1 TYR A 32 5.903 -1.765 -11.655 1.00 40.22 H new ATOM 0 HD2 TYR A 32 8.905 -1.024 -8.725 1.00 3.45 H new ATOM 0 HE1 TYR A 32 5.263 0.605 -11.601 1.00 13.42 H new ATOM 0 HE2 TYR A 32 8.260 1.345 -8.659 1.00 61.42 H new ATOM 0 HH TYR A 32 6.926 2.919 -9.447 1.00 30.30 H new ATOM 467 N PHE A 33 10.431 -1.889 -11.235 1.00 14.52 N ATOM 468 CA PHE A 33 11.827 -1.497 -11.085 1.00 52.42 C ATOM 469 C PHE A 33 12.469 -2.215 -9.902 1.00 5.05 C ATOM 470 O PHE A 33 13.522 -2.839 -10.037 1.00 21.33 O ATOM 471 CB PHE A 33 11.937 0.018 -10.898 1.00 14.14 C ATOM 472 CG PHE A 33 13.255 0.583 -11.342 1.00 11.13 C ATOM 473 CD1 PHE A 33 13.618 0.564 -12.679 1.00 12.33 C ATOM 474 CD2 PHE A 33 14.133 1.132 -10.421 1.00 3.03 C ATOM 475 CE1 PHE A 33 14.830 1.084 -13.090 1.00 1.31 C ATOM 476 CE2 PHE A 33 15.348 1.653 -10.827 1.00 15.11 C ATOM 477 CZ PHE A 33 15.696 1.628 -12.163 1.00 4.20 C ATOM 0 H PHE A 33 9.772 -1.110 -11.233 1.00 14.52 H new ATOM 0 HA PHE A 33 12.358 -1.783 -11.993 1.00 52.42 H new ATOM 0 HB2 PHE A 33 11.136 0.504 -11.456 1.00 14.14 H new ATOM 0 HB3 PHE A 33 11.784 0.258 -9.846 1.00 14.14 H new ATOM 0 HD1 PHE A 33 12.945 0.138 -13.409 1.00 12.33 H new ATOM 0 HD2 PHE A 33 13.865 1.153 -9.375 1.00 3.03 H new ATOM 0 HE1 PHE A 33 15.100 1.065 -14.136 1.00 1.31 H new ATOM 0 HE2 PHE A 33 16.024 2.079 -10.100 1.00 15.11 H new ATOM 0 HZ PHE A 33 16.645 2.034 -12.482 1.00 4.20 H new ATOM 487 N LEU A 34 11.829 -2.121 -8.741 1.00 54.33 N ATOM 488 CA LEU A 34 12.336 -2.761 -7.533 1.00 63.15 C ATOM 489 C LEU A 34 11.544 -4.023 -7.211 1.00 33.24 C ATOM 490 O LEU A 34 12.118 -5.075 -6.933 1.00 21.05 O ATOM 491 CB LEU A 34 12.273 -1.789 -6.353 1.00 31.13 C ATOM 492 CG LEU A 34 13.461 -0.840 -6.200 1.00 65.02 C ATOM 493 CD1 LEU A 34 13.035 0.440 -5.499 1.00 22.01 C ATOM 494 CD2 LEU A 34 14.590 -1.518 -5.437 1.00 41.04 C ATOM 0 H LEU A 34 10.957 -1.607 -8.611 1.00 54.33 H new ATOM 0 HA LEU A 34 13.374 -3.042 -7.709 1.00 63.15 H new ATOM 0 HB2 LEU A 34 11.367 -1.191 -6.449 1.00 31.13 H new ATOM 0 HB3 LEU A 34 12.177 -2.369 -5.435 1.00 31.13 H new ATOM 0 HG LEU A 34 13.825 -0.581 -7.194 1.00 65.02 H new ATOM 0 HD11 LEU A 34 13.894 1.103 -5.399 1.00 22.01 H new ATOM 0 HD12 LEU A 34 12.260 0.935 -6.085 1.00 22.01 H new ATOM 0 HD13 LEU A 34 12.645 0.201 -4.510 1.00 22.01 H new ATOM 0 HD21 LEU A 34 15.428 -0.828 -5.337 1.00 41.04 H new ATOM 0 HD22 LEU A 34 14.238 -1.807 -4.447 1.00 41.04 H new ATOM 0 HD23 LEU A 34 14.914 -2.406 -5.980 1.00 41.04 H new ATOM 506 N GLY A 35 10.220 -3.911 -7.253 1.00 73.43 N ATOM 507 CA GLY A 35 9.369 -5.051 -6.966 1.00 61.43 C ATOM 508 C GLY A 35 8.553 -5.485 -8.168 1.00 52.10 C ATOM 509 O GLY A 35 9.086 -5.635 -9.268 1.00 73.33 O ATOM 0 H GLY A 35 9.721 -3.051 -7.481 1.00 73.43 H new ATOM 0 HA2 GLY A 35 9.985 -5.885 -6.629 1.00 61.43 H new ATOM 0 HA3 GLY A 35 8.696 -4.801 -6.146 1.00 61.43 H new ATOM 513 N THR A 36 7.256 -5.688 -7.959 1.00 53.43 N ATOM 514 CA THR A 36 6.365 -6.108 -9.033 1.00 24.20 C ATOM 515 C THR A 36 4.997 -5.449 -8.903 1.00 12.33 C ATOM 516 O THR A 36 4.607 -5.013 -7.819 1.00 21.41 O ATOM 517 CB THR A 36 6.187 -7.638 -9.048 1.00 34.14 C ATOM 518 OG1 THR A 36 7.449 -8.281 -8.843 1.00 22.12 O ATOM 519 CG2 THR A 36 5.584 -8.099 -10.366 1.00 62.44 C ATOM 0 H THR A 36 6.799 -5.568 -7.055 1.00 53.43 H new ATOM 0 HA THR A 36 6.828 -5.794 -9.969 1.00 24.20 H new ATOM 0 HB THR A 36 5.507 -7.910 -8.241 1.00 34.14 H new ATOM 0 HG1 THR A 36 7.732 -8.719 -9.673 1.00 22.12 H new ATOM 0 HG21 THR A 36 5.468 -9.183 -10.354 1.00 62.44 H new ATOM 0 HG22 THR A 36 4.609 -7.631 -10.504 1.00 62.44 H new ATOM 0 HG23 THR A 36 6.242 -7.814 -11.187 1.00 62.44 H new ATOM 527 N CYS A 37 4.271 -5.379 -10.014 1.00 33.34 N ATOM 528 CA CYS A 37 2.945 -4.774 -10.024 1.00 41.44 C ATOM 529 C CYS A 37 1.867 -5.828 -10.265 1.00 45.42 C ATOM 530 O CYS A 37 1.869 -6.509 -11.290 1.00 40.24 O ATOM 531 CB CYS A 37 2.865 -3.691 -11.102 1.00 14.35 C ATOM 532 SG CYS A 37 1.303 -2.752 -11.098 1.00 1.22 S ATOM 0 H CYS A 37 4.579 -5.734 -10.919 1.00 33.34 H new ATOM 0 HA CYS A 37 2.772 -4.320 -9.048 1.00 41.44 H new ATOM 0 HB2 CYS A 37 3.694 -2.997 -10.967 1.00 14.35 H new ATOM 0 HB3 CYS A 37 2.995 -4.156 -12.079 1.00 14.35 H new ATOM 537 N CYS A 38 0.948 -5.955 -9.313 1.00 45.34 N ATOM 538 CA CYS A 38 -0.135 -6.924 -9.421 1.00 11.00 C ATOM 539 C CYS A 38 -1.434 -6.244 -9.843 1.00 3.53 C ATOM 540 O CYS A 38 -1.888 -5.295 -9.202 1.00 72.40 O ATOM 541 CB CYS A 38 -0.334 -7.646 -8.086 1.00 74.22 C ATOM 542 SG CYS A 38 1.029 -8.768 -7.637 1.00 40.33 S ATOM 0 H CYS A 38 0.932 -5.399 -8.458 1.00 45.34 H new ATOM 0 HA CYS A 38 0.137 -7.653 -10.185 1.00 11.00 H new ATOM 0 HB2 CYS A 38 -0.453 -6.903 -7.298 1.00 74.22 H new ATOM 0 HB3 CYS A 38 -1.261 -8.217 -8.129 1.00 74.22 H new ATOM 547 N THR A 39 -2.028 -6.734 -10.926 1.00 31.35 N ATOM 548 CA THR A 39 -3.274 -6.175 -11.434 1.00 42.35 C ATOM 549 C THR A 39 -4.367 -7.235 -11.499 1.00 74.03 C ATOM 550 O THR A 39 -4.100 -8.436 -11.532 1.00 70.14 O ATOM 551 CB THR A 39 -3.084 -5.563 -12.835 1.00 65.44 C ATOM 552 OG1 THR A 39 -2.101 -6.306 -13.565 1.00 0.42 O ATOM 553 CG2 THR A 39 -2.656 -4.107 -12.737 1.00 3.21 C ATOM 0 H THR A 39 -1.666 -7.518 -11.469 1.00 31.35 H new ATOM 0 HA THR A 39 -3.575 -5.390 -10.740 1.00 42.35 H new ATOM 0 HB THR A 39 -4.038 -5.610 -13.360 1.00 65.44 H new ATOM 0 HG1 THR A 39 -2.163 -7.254 -13.325 1.00 0.42 H new ATOM 0 HG21 THR A 39 -2.528 -3.697 -13.739 1.00 3.21 H new ATOM 0 HG22 THR A 39 -3.420 -3.538 -12.207 1.00 3.21 H new ATOM 0 HG23 THR A 39 -1.713 -4.041 -12.195 1.00 3.21 H new ATOM 561 N PRO A 40 -5.630 -6.783 -11.517 1.00 71.34 N ATOM 562 CA PRO A 40 -5.960 -5.355 -11.478 1.00 33.21 C ATOM 563 C PRO A 40 -5.652 -4.727 -10.123 1.00 1.32 C ATOM 564 O PRO A 40 -5.253 -5.416 -9.185 1.00 52.40 O ATOM 565 CB PRO A 40 -7.467 -5.333 -11.747 1.00 13.13 C ATOM 566 CG PRO A 40 -7.953 -6.668 -11.298 1.00 70.40 C ATOM 567 CD PRO A 40 -6.833 -7.632 -11.579 1.00 4.52 C ATOM 0 HA PRO A 40 -5.376 -4.781 -12.197 1.00 33.21 H new ATOM 0 HB2 PRO A 40 -7.955 -4.529 -11.197 1.00 13.13 H new ATOM 0 HB3 PRO A 40 -7.678 -5.170 -12.804 1.00 13.13 H new ATOM 0 HG2 PRO A 40 -8.201 -6.656 -10.237 1.00 70.40 H new ATOM 0 HG3 PRO A 40 -8.858 -6.954 -11.834 1.00 70.40 H new ATOM 0 HD2 PRO A 40 -6.798 -8.434 -10.841 1.00 4.52 H new ATOM 0 HD3 PRO A 40 -6.943 -8.103 -12.556 1.00 4.52 H new ATOM 575 N ALA A 41 -5.840 -3.415 -10.028 1.00 52.25 N ATOM 576 CA ALA A 41 -5.584 -2.694 -8.787 1.00 63.12 C ATOM 577 C ALA A 41 -6.694 -2.939 -7.771 1.00 22.34 C ATOM 578 O ALA A 41 -7.817 -2.462 -7.937 1.00 25.43 O ATOM 579 CB ALA A 41 -5.437 -1.205 -9.063 1.00 1.34 C ATOM 0 H ALA A 41 -6.169 -2.829 -10.796 1.00 52.25 H new ATOM 0 HA ALA A 41 -4.652 -3.068 -8.364 1.00 63.12 H new ATOM 0 HB1 ALA A 41 -5.246 -0.679 -8.128 1.00 1.34 H new ATOM 0 HB2 ALA A 41 -4.604 -1.042 -9.747 1.00 1.34 H new ATOM 0 HB3 ALA A 41 -6.355 -0.826 -9.512 1.00 1.34 H new ATOM 585 N ASP A 42 -6.372 -3.685 -6.720 1.00 31.31 N ATOM 586 CA ASP A 42 -7.343 -3.995 -5.676 1.00 52.44 C ATOM 587 C ASP A 42 -7.336 -2.921 -4.592 1.00 44.55 C ATOM 588 O ASP A 42 -6.458 -2.056 -4.568 1.00 71.00 O ATOM 589 CB ASP A 42 -7.043 -5.361 -5.059 1.00 1.12 C ATOM 590 CG ASP A 42 -7.603 -6.504 -5.883 1.00 24.12 C ATOM 591 OD1 ASP A 42 -7.494 -6.449 -7.126 1.00 3.03 O ATOM 592 OD2 ASP A 42 -8.150 -7.454 -5.283 1.00 51.14 O ATOM 0 H ASP A 42 -5.447 -4.086 -6.568 1.00 31.31 H new ATOM 0 HA ASP A 42 -8.333 -4.021 -6.131 1.00 52.44 H new ATOM 0 HB2 ASP A 42 -5.964 -5.483 -4.960 1.00 1.12 H new ATOM 0 HB3 ASP A 42 -7.462 -5.402 -4.054 1.00 1.12 H new