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 18:sc= 0.491 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.11) 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 -124:sc= 1.19 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 41:sc= 0.824 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.025 USER MOD Single : A 26 TYR OH : rot 1:sc= 0.456 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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= -0.1 USER MOD Single : A 39 THR OG1 : rot 34:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.338 1.470 -3.374 1.00 73.34 N ATOM 9 CA THR A 2 2.223 2.577 -4.315 1.00 63.22 C ATOM 10 C THR A 2 1.349 2.200 -5.506 1.00 11.33 C ATOM 11 O THR A 2 1.090 1.022 -5.749 1.00 13.12 O ATOM 12 CB THR A 2 3.606 3.021 -4.830 1.00 33.11 C ATOM 13 OG1 THR A 2 4.590 2.846 -3.804 1.00 64.55 O ATOM 14 CG2 THR A 2 3.577 4.478 -5.268 1.00 23.13 C ATOM 0 HA THR A 2 1.760 3.403 -3.775 1.00 63.22 H new ATOM 0 HB THR A 2 3.865 2.404 -5.690 1.00 33.11 H new ATOM 0 HG1 THR A 2 4.242 2.239 -3.117 1.00 64.55 H new ATOM 0 HG21 THR A 2 4.564 4.770 -5.628 1.00 23.13 H new ATOM 0 HG22 THR A 2 2.848 4.603 -6.068 1.00 23.13 H new ATOM 0 HG23 THR A 2 3.299 5.107 -4.422 1.00 23.13 H new ATOM 22 N ALA A 3 0.897 3.208 -6.244 1.00 53.04 N ATOM 23 CA ALA A 3 0.053 2.981 -7.411 1.00 22.51 C ATOM 24 C ALA A 3 0.894 2.811 -8.672 1.00 53.34 C ATOM 25 O ALA A 3 1.755 3.638 -8.973 1.00 11.02 O ATOM 26 CB ALA A 3 -0.932 4.129 -7.581 1.00 63.22 C ATOM 0 H ALA A 3 1.101 4.189 -6.055 1.00 53.04 H new ATOM 0 HA ALA A 3 -0.505 2.059 -7.252 1.00 22.51 H new ATOM 0 HB1 ALA A 3 -1.556 3.947 -8.456 1.00 63.22 H new ATOM 0 HB2 ALA A 3 -1.562 4.202 -6.695 1.00 63.22 H new ATOM 0 HB3 ALA A 3 -0.384 5.062 -7.714 1.00 63.22 H new ATOM 32 N CYS A 4 0.639 1.733 -9.406 1.00 41.24 N ATOM 33 CA CYS A 4 1.373 1.454 -10.635 1.00 34.01 C ATOM 34 C CYS A 4 0.416 1.250 -11.806 1.00 41.43 C ATOM 35 O CYS A 4 -0.797 1.154 -11.621 1.00 3.43 O ATOM 36 CB CYS A 4 2.252 0.214 -10.459 1.00 34.45 C ATOM 37 SG CYS A 4 1.381 -1.218 -9.743 1.00 62.22 S ATOM 0 H CYS A 4 -0.070 1.038 -9.171 1.00 41.24 H new ATOM 0 HA CYS A 4 2.008 2.313 -10.852 1.00 34.01 H new ATOM 0 HB2 CYS A 4 2.660 -0.070 -11.429 1.00 34.45 H new ATOM 0 HB3 CYS A 4 3.097 0.469 -9.820 1.00 34.45 H new ATOM 42 N SER A 5 0.970 1.184 -13.012 1.00 25.03 N ATOM 43 CA SER A 5 0.167 0.995 -14.214 1.00 71.52 C ATOM 44 C SER A 5 0.851 0.030 -15.179 1.00 1.22 C ATOM 45 O SER A 5 2.065 0.089 -15.377 1.00 50.14 O ATOM 46 CB SER A 5 -0.079 2.337 -14.905 1.00 5.41 C ATOM 47 OG SER A 5 0.651 3.376 -14.275 1.00 61.12 O ATOM 0 H SER A 5 1.973 1.259 -13.183 1.00 25.03 H new ATOM 0 HA SER A 5 -0.790 0.567 -13.918 1.00 71.52 H new ATOM 0 HB2 SER A 5 0.211 2.268 -15.953 1.00 5.41 H new ATOM 0 HB3 SER A 5 -1.143 2.571 -14.883 1.00 5.41 H new ATOM 0 HG SER A 5 0.478 4.223 -14.736 1.00 61.12 H new ATOM 53 N CYS A 6 0.062 -0.857 -15.775 1.00 65.44 N ATOM 54 CA CYS A 6 0.590 -1.836 -16.719 1.00 13.21 C ATOM 55 C CYS A 6 0.444 -1.340 -18.155 1.00 5.33 C ATOM 56 O CYS A 6 1.190 -1.750 -19.043 1.00 63.02 O ATOM 57 CB CYS A 6 -0.133 -3.174 -16.555 1.00 32.44 C ATOM 58 SG CYS A 6 0.648 -4.299 -15.353 1.00 44.02 S ATOM 0 H CYS A 6 -0.945 -0.919 -15.622 1.00 65.44 H new ATOM 0 HA CYS A 6 1.650 -1.974 -16.506 1.00 13.21 H new ATOM 0 HB2 CYS A 6 -1.160 -2.984 -16.244 1.00 32.44 H new ATOM 0 HB3 CYS A 6 -0.180 -3.671 -17.524 1.00 32.44 H new ATOM 63 N GLY A 7 -0.521 -0.453 -18.374 1.00 73.50 N ATOM 64 CA GLY A 7 -0.747 0.085 -19.703 1.00 35.52 C ATOM 65 C GLY A 7 -1.922 1.042 -19.749 1.00 73.41 C ATOM 66 O GLY A 7 -1.761 2.217 -20.077 1.00 33.20 O ATOM 0 H GLY A 7 -1.151 -0.097 -17.655 1.00 73.50 H new ATOM 0 HA2 GLY A 7 0.152 0.601 -20.040 1.00 35.52 H new ATOM 0 HA3 GLY A 7 -0.923 -0.735 -20.399 1.00 35.52 H new ATOM 70 N ASN A 8 -3.108 0.538 -19.421 1.00 63.34 N ATOM 71 CA ASN A 8 -4.314 1.356 -19.430 1.00 33.23 C ATOM 72 C ASN A 8 -5.166 1.081 -18.194 1.00 74.12 C ATOM 73 O ASN A 8 -6.384 1.264 -18.213 1.00 44.05 O ATOM 74 CB ASN A 8 -5.130 1.087 -20.696 1.00 42.32 C ATOM 75 CG ASN A 8 -4.326 1.317 -21.961 1.00 3.13 C ATOM 76 OD1 ASN A 8 -4.164 2.452 -22.409 1.00 2.34 O ATOM 77 ND2 ASN A 8 -3.817 0.238 -22.543 1.00 72.41 N ATOM 0 H ASN A 8 -3.259 -0.433 -19.146 1.00 63.34 H new ATOM 0 HA ASN A 8 -4.013 2.403 -19.417 1.00 33.23 H new ATOM 0 HB2 ASN A 8 -5.492 0.059 -20.680 1.00 42.32 H new ATOM 0 HB3 ASN A 8 -6.008 1.734 -20.704 1.00 42.32 H new ATOM 0 HD21 ASN A 8 -3.266 0.331 -23.397 1.00 72.41 H new ATOM 0 HD22 ASN A 8 -3.977 -0.684 -22.137 1.00 72.41 H new ATOM 84 N SER A 9 -4.518 0.639 -17.122 1.00 15.34 N ATOM 85 CA SER A 9 -5.217 0.336 -15.877 1.00 65.43 C ATOM 86 C SER A 9 -4.313 0.580 -14.674 1.00 10.12 C ATOM 87 O SER A 9 -3.105 0.775 -14.817 1.00 53.14 O ATOM 88 CB SER A 9 -5.698 -1.117 -15.881 1.00 54.22 C ATOM 89 OG SER A 9 -6.782 -1.296 -14.985 1.00 2.34 O ATOM 0 H SER A 9 -3.511 0.482 -17.089 1.00 15.34 H new ATOM 0 HA SER A 9 -6.079 0.998 -15.801 1.00 65.43 H new ATOM 0 HB2 SER A 9 -6.004 -1.400 -16.888 1.00 54.22 H new ATOM 0 HB3 SER A 9 -4.877 -1.776 -15.600 1.00 54.22 H new ATOM 0 HG SER A 9 -7.073 -2.232 -15.006 1.00 2.34 H new ATOM 95 N LYS A 10 -4.906 0.570 -13.484 1.00 73.54 N ATOM 96 CA LYS A 10 -4.157 0.789 -12.253 1.00 22.12 C ATOM 97 C LYS A 10 -3.878 -0.532 -11.543 1.00 54.02 C ATOM 98 O LYS A 10 -4.656 -1.480 -11.648 1.00 3.52 O ATOM 99 CB LYS A 10 -4.929 1.728 -11.322 1.00 50.23 C ATOM 100 CG LYS A 10 -4.921 3.177 -11.778 1.00 54.31 C ATOM 101 CD LYS A 10 -3.515 3.753 -11.781 1.00 2.42 C ATOM 102 CE LYS A 10 -3.460 5.093 -11.065 1.00 15.34 C ATOM 103 NZ LYS A 10 -2.086 5.666 -11.065 1.00 41.43 N ATOM 0 H LYS A 10 -5.904 0.412 -13.347 1.00 73.54 H new ATOM 0 HA LYS A 10 -3.204 1.249 -12.514 1.00 22.12 H new ATOM 0 HB2 LYS A 10 -5.961 1.385 -11.247 1.00 50.23 H new ATOM 0 HB3 LYS A 10 -4.500 1.668 -10.322 1.00 50.23 H new ATOM 0 HG2 LYS A 10 -5.346 3.247 -12.779 1.00 54.31 H new ATOM 0 HG3 LYS A 10 -5.557 3.770 -11.120 1.00 54.31 H new ATOM 0 HD2 LYS A 10 -2.833 3.053 -11.298 1.00 2.42 H new ATOM 0 HD3 LYS A 10 -3.173 3.874 -12.809 1.00 2.42 H new ATOM 0 HE2 LYS A 10 -4.144 5.791 -11.547 1.00 15.34 H new ATOM 0 HE3 LYS A 10 -3.802 4.970 -10.037 1.00 15.34 H new ATOM 0 HZ1 LYS A 10 -2.091 6.579 -10.567 1.00 41.43 H new ATOM 0 HZ2 LYS A 10 -1.437 5.012 -10.582 1.00 41.43 H new ATOM 0 HZ3 LYS A 10 -1.769 5.808 -12.045 1.00 41.43 H new ATOM 117 N GLY A 11 -2.765 -0.585 -10.819 1.00 21.22 N ATOM 118 CA GLY A 11 -2.405 -1.794 -10.100 1.00 64.02 C ATOM 119 C GLY A 11 -1.759 -1.502 -8.760 1.00 51.35 C ATOM 120 O GLY A 11 -1.666 -0.346 -8.348 1.00 43.34 O ATOM 0 H GLY A 11 -2.106 0.187 -10.717 1.00 21.22 H new ATOM 0 HA2 GLY A 11 -3.298 -2.400 -9.945 1.00 64.02 H new ATOM 0 HA3 GLY A 11 -1.720 -2.385 -10.709 1.00 64.02 H new ATOM 124 N ILE A 12 -1.314 -2.552 -8.079 1.00 21.51 N ATOM 125 CA ILE A 12 -0.675 -2.402 -6.777 1.00 73.12 C ATOM 126 C ILE A 12 0.810 -2.741 -6.852 1.00 50.01 C ATOM 127 O ILE A 12 1.188 -3.842 -7.254 1.00 54.45 O ATOM 128 CB ILE A 12 -1.341 -3.298 -5.716 1.00 0.20 C ATOM 129 CG1 ILE A 12 -2.821 -2.938 -5.570 1.00 52.01 C ATOM 130 CG2 ILE A 12 -0.623 -3.161 -4.381 1.00 73.43 C ATOM 131 CD1 ILE A 12 -3.057 -1.494 -5.184 1.00 31.23 C ATOM 0 H ILE A 12 -1.384 -3.515 -8.407 1.00 21.51 H new ATOM 0 HA ILE A 12 -0.794 -1.358 -6.486 1.00 73.12 H new ATOM 0 HB ILE A 12 -1.269 -4.336 -6.041 1.00 0.20 H new ATOM 0 HG12 ILE A 12 -3.331 -3.142 -6.512 1.00 52.01 H new ATOM 0 HG13 ILE A 12 -3.271 -3.585 -4.817 1.00 52.01 H new ATOM 0 HG21 ILE A 12 -1.105 -3.800 -3.641 1.00 73.43 H new ATOM 0 HG22 ILE A 12 0.419 -3.461 -4.496 1.00 73.43 H new ATOM 0 HG23 ILE A 12 -0.668 -2.124 -4.049 1.00 73.43 H new ATOM 0 HD11 ILE A 12 -4.128 -1.311 -5.099 1.00 31.23 H new ATOM 0 HD12 ILE A 12 -2.576 -1.290 -4.227 1.00 31.23 H new ATOM 0 HD13 ILE A 12 -2.637 -0.840 -5.948 1.00 31.23 H new ATOM 143 N TYR A 13 1.648 -1.788 -6.459 1.00 65.45 N ATOM 144 CA TYR A 13 3.094 -1.984 -6.482 1.00 74.33 C ATOM 145 C TYR A 13 3.568 -2.686 -5.214 1.00 31.13 C ATOM 146 O TYR A 13 3.483 -2.134 -4.117 1.00 20.35 O ATOM 147 CB TYR A 13 3.809 -0.642 -6.634 1.00 5.35 C ATOM 148 CG TYR A 13 5.294 -0.712 -6.353 1.00 53.44 C ATOM 149 CD1 TYR A 13 6.056 -1.781 -6.805 1.00 3.11 C ATOM 150 CD2 TYR A 13 5.933 0.293 -5.637 1.00 23.24 C ATOM 151 CE1 TYR A 13 7.412 -1.849 -6.550 1.00 5.13 C ATOM 152 CE2 TYR A 13 7.289 0.234 -5.378 1.00 75.24 C ATOM 153 CZ TYR A 13 8.024 -0.840 -5.837 1.00 1.41 C ATOM 154 OH TYR A 13 9.375 -0.904 -5.582 1.00 3.43 O ATOM 0 H TYR A 13 1.352 -0.872 -6.121 1.00 65.45 H new ATOM 0 HA TYR A 13 3.336 -2.615 -7.337 1.00 74.33 H new ATOM 0 HB2 TYR A 13 3.657 -0.271 -7.648 1.00 5.35 H new ATOM 0 HB3 TYR A 13 3.353 0.082 -5.958 1.00 5.35 H new ATOM 0 HD1 TYR A 13 5.581 -2.573 -7.365 1.00 3.11 H new ATOM 0 HD2 TYR A 13 5.360 1.135 -5.277 1.00 23.24 H new ATOM 0 HE1 TYR A 13 7.990 -2.688 -6.907 1.00 5.13 H new ATOM 0 HE2 TYR A 13 7.771 1.023 -4.820 1.00 75.24 H new ATOM 0 HH TYR A 13 9.529 -0.845 -4.616 1.00 3.43 H new ATOM 164 N TRP A 14 4.068 -3.907 -5.372 1.00 53.31 N ATOM 165 CA TRP A 14 4.557 -4.684 -4.240 1.00 71.45 C ATOM 166 C TRP A 14 6.081 -4.671 -4.188 1.00 70.33 C ATOM 167 O TRP A 14 6.748 -5.078 -5.140 1.00 13.42 O ATOM 168 CB TRP A 14 4.051 -6.126 -4.328 1.00 40.24 C ATOM 169 CG TRP A 14 2.555 -6.231 -4.322 1.00 1.04 C ATOM 170 CD1 TRP A 14 1.719 -6.103 -5.394 1.00 64.51 C ATOM 171 CD2 TRP A 14 1.720 -6.483 -3.186 1.00 51.21 C ATOM 172 NE1 TRP A 14 0.415 -6.262 -4.994 1.00 53.54 N ATOM 173 CE2 TRP A 14 0.388 -6.497 -3.645 1.00 53.34 C ATOM 174 CE3 TRP A 14 1.967 -6.702 -1.828 1.00 51.23 C ATOM 175 CZ2 TRP A 14 -0.691 -6.718 -2.793 1.00 3.32 C ATOM 176 CZ3 TRP A 14 0.896 -6.921 -0.984 1.00 15.33 C ATOM 177 CH2 TRP A 14 -0.420 -6.929 -1.468 1.00 2.30 C ATOM 0 H TRP A 14 4.145 -4.379 -6.273 1.00 53.31 H new ATOM 0 HA TRP A 14 4.176 -4.227 -3.327 1.00 71.45 H new ATOM 0 HB2 TRP A 14 4.437 -6.584 -5.239 1.00 40.24 H new ATOM 0 HB3 TRP A 14 4.452 -6.696 -3.490 1.00 40.24 H new ATOM 0 HD1 TRP A 14 2.037 -5.906 -6.407 1.00 64.51 H new ATOM 0 HE1 TRP A 14 -0.402 -6.213 -5.603 1.00 53.54 H new ATOM 0 HE3 TRP A 14 2.977 -6.700 -1.446 1.00 51.23 H new ATOM 0 HZ2 TRP A 14 -1.705 -6.723 -3.164 1.00 3.32 H new ATOM 0 HZ3 TRP A 14 1.075 -7.089 0.068 1.00 15.33 H new ATOM 0 HH2 TRP A 14 -1.235 -7.105 -0.782 1.00 2.30 H new ATOM 188 N PHE A 15 6.626 -4.201 -3.071 1.00 22.04 N ATOM 189 CA PHE A 15 8.072 -4.134 -2.895 1.00 43.14 C ATOM 190 C PHE A 15 8.673 -5.532 -2.796 1.00 24.51 C ATOM 191 O PHE A 15 8.402 -6.272 -1.850 1.00 15.21 O ATOM 192 CB PHE A 15 8.418 -3.328 -1.641 1.00 44.25 C ATOM 193 CG PHE A 15 8.380 -1.841 -1.855 1.00 41.23 C ATOM 194 CD1 PHE A 15 9.356 -1.211 -2.610 1.00 2.03 C ATOM 195 CD2 PHE A 15 7.368 -1.075 -1.302 1.00 12.34 C ATOM 196 CE1 PHE A 15 9.323 0.156 -2.810 1.00 0.05 C ATOM 197 CE2 PHE A 15 7.330 0.293 -1.497 1.00 53.34 C ATOM 198 CZ PHE A 15 8.310 0.909 -2.251 1.00 12.21 C ATOM 0 H PHE A 15 6.088 -3.861 -2.274 1.00 22.04 H new ATOM 0 HA PHE A 15 8.496 -3.636 -3.767 1.00 43.14 H new ATOM 0 HB2 PHE A 15 7.720 -3.591 -0.846 1.00 44.25 H new ATOM 0 HB3 PHE A 15 9.413 -3.613 -1.299 1.00 44.25 H new ATOM 0 HD1 PHE A 15 10.152 -1.795 -3.047 1.00 2.03 H new ATOM 0 HD2 PHE A 15 6.600 -1.552 -0.712 1.00 12.34 H new ATOM 0 HE1 PHE A 15 10.089 0.634 -3.403 1.00 0.05 H new ATOM 0 HE2 PHE A 15 6.535 0.879 -1.060 1.00 53.34 H new ATOM 0 HZ PHE A 15 8.284 1.978 -2.403 1.00 12.21 H new ATOM 208 N TYR A 16 9.491 -5.890 -3.780 1.00 41.34 N ATOM 209 CA TYR A 16 10.129 -7.200 -3.806 1.00 21.20 C ATOM 210 C TYR A 16 9.097 -8.312 -3.648 1.00 21.05 C ATOM 211 O TYR A 16 9.082 -9.022 -2.642 1.00 22.24 O ATOM 212 CB TYR A 16 11.179 -7.302 -2.699 1.00 12.44 C ATOM 213 CG TYR A 16 12.338 -6.347 -2.873 1.00 40.41 C ATOM 214 CD1 TYR A 16 12.209 -5.001 -2.551 1.00 1.21 C ATOM 215 CD2 TYR A 16 13.562 -6.789 -3.359 1.00 1.41 C ATOM 216 CE1 TYR A 16 13.264 -4.124 -2.709 1.00 44.13 C ATOM 217 CE2 TYR A 16 14.623 -5.920 -3.519 1.00 43.24 C ATOM 218 CZ TYR A 16 14.469 -4.588 -3.193 1.00 45.01 C ATOM 219 OH TYR A 16 15.525 -3.718 -3.352 1.00 33.14 O ATOM 0 H TYR A 16 9.728 -5.290 -4.570 1.00 41.34 H new ATOM 0 HA TYR A 16 10.618 -7.318 -4.773 1.00 21.20 H new ATOM 0 HB2 TYR A 16 10.702 -7.109 -1.738 1.00 12.44 H new ATOM 0 HB3 TYR A 16 11.562 -8.322 -2.666 1.00 12.44 H new ATOM 0 HD1 TYR A 16 11.267 -4.635 -2.171 1.00 1.21 H new ATOM 0 HD2 TYR A 16 13.686 -7.831 -3.616 1.00 1.41 H new ATOM 0 HE1 TYR A 16 13.146 -3.081 -2.455 1.00 44.13 H new ATOM 0 HE2 TYR A 16 15.568 -6.281 -3.897 1.00 43.24 H new ATOM 0 HH TYR A 16 16.300 -4.205 -3.701 1.00 33.14 H new ATOM 229 N ARG A 17 8.235 -8.457 -4.648 1.00 54.41 N ATOM 230 CA ARG A 17 7.197 -9.481 -4.621 1.00 24.44 C ATOM 231 C ARG A 17 6.853 -9.944 -6.033 1.00 70.45 C ATOM 232 O ARG A 17 5.836 -9.558 -6.609 1.00 24.11 O ATOM 233 CB ARG A 17 5.942 -8.948 -3.927 1.00 24.42 C ATOM 234 CG ARG A 17 5.797 -9.416 -2.488 1.00 14.32 C ATOM 235 CD ARG A 17 5.105 -8.367 -1.630 1.00 63.43 C ATOM 236 NE ARG A 17 5.136 -8.715 -0.211 1.00 43.54 N ATOM 237 CZ ARG A 17 4.972 -7.830 0.765 1.00 42.21 C ATOM 238 NH1 ARG A 17 4.765 -6.552 0.479 1.00 1.11 N ATOM 239 NH2 ARG A 17 5.013 -8.223 2.032 1.00 42.12 N ATOM 0 H ARG A 17 8.234 -7.878 -5.488 1.00 54.41 H new ATOM 0 HA ARG A 17 7.579 -10.334 -4.060 1.00 24.44 H new ATOM 0 HB2 ARG A 17 5.962 -7.858 -3.946 1.00 24.42 H new ATOM 0 HB3 ARG A 17 5.064 -9.261 -4.492 1.00 24.42 H new ATOM 0 HG2 ARG A 17 5.226 -10.344 -2.461 1.00 14.32 H new ATOM 0 HG3 ARG A 17 6.781 -9.635 -2.074 1.00 14.32 H new ATOM 0 HD2 ARG A 17 5.588 -7.401 -1.777 1.00 63.43 H new ATOM 0 HD3 ARG A 17 4.070 -8.258 -1.954 1.00 63.43 H new ATOM 0 HE ARG A 17 5.292 -9.690 0.043 1.00 43.54 H new ATOM 0 HH11 ARG A 17 4.731 -6.246 -0.493 1.00 1.11 H new ATOM 0 HH12 ARG A 17 4.639 -5.875 1.231 1.00 1.11 H new ATOM 0 HH21 ARG A 17 5.171 -9.205 2.256 1.00 42.12 H new ATOM 0 HH22 ARG A 17 4.887 -7.543 2.781 1.00 42.12 H new ATOM 253 N PRO A 18 7.720 -10.793 -6.606 1.00 43.31 N ATOM 254 CA PRO A 18 7.530 -11.327 -7.957 1.00 50.31 C ATOM 255 C PRO A 18 6.367 -12.311 -8.034 1.00 13.55 C ATOM 256 O PRO A 18 5.945 -12.706 -9.120 1.00 44.33 O ATOM 257 CB PRO A 18 8.852 -12.040 -8.247 1.00 3.41 C ATOM 258 CG PRO A 18 9.393 -12.394 -6.905 1.00 64.43 C ATOM 259 CD PRO A 18 8.953 -11.296 -5.978 1.00 1.21 C ATOM 0 HA PRO A 18 7.287 -10.543 -8.674 1.00 50.31 H new ATOM 0 HB2 PRO A 18 8.697 -12.929 -8.858 1.00 3.41 H new ATOM 0 HB3 PRO A 18 9.539 -11.394 -8.793 1.00 3.41 H new ATOM 0 HG2 PRO A 18 9.013 -13.360 -6.574 1.00 64.43 H new ATOM 0 HG3 PRO A 18 10.480 -12.471 -6.930 1.00 64.43 H new ATOM 0 HD2 PRO A 18 8.767 -11.670 -4.971 1.00 1.21 H new ATOM 0 HD3 PRO A 18 9.708 -10.515 -5.893 1.00 1.21 H new ATOM 267 N SER A 19 5.852 -12.702 -6.872 1.00 74.13 N ATOM 268 CA SER A 19 4.739 -13.642 -6.808 1.00 4.02 C ATOM 269 C SER A 19 3.539 -13.017 -6.101 1.00 43.00 C ATOM 270 O SER A 19 3.515 -12.905 -4.875 1.00 31.20 O ATOM 271 CB SER A 19 5.165 -14.919 -6.080 1.00 52.32 C ATOM 272 OG SER A 19 5.594 -14.635 -4.759 1.00 43.44 O ATOM 0 H SER A 19 6.188 -12.383 -5.963 1.00 74.13 H new ATOM 0 HA SER A 19 4.448 -13.892 -7.828 1.00 4.02 H new ATOM 0 HB2 SER A 19 4.331 -15.621 -6.052 1.00 52.32 H new ATOM 0 HB3 SER A 19 5.971 -15.404 -6.631 1.00 52.32 H new ATOM 0 HG SER A 19 4.999 -13.968 -4.358 1.00 43.44 H new ATOM 278 N CYS A 20 2.547 -12.610 -6.884 1.00 54.44 N ATOM 279 CA CYS A 20 1.343 -11.995 -6.337 1.00 4.44 C ATOM 280 C CYS A 20 0.653 -12.933 -5.351 1.00 73.34 C ATOM 281 O CYS A 20 0.790 -14.155 -5.419 1.00 34.24 O ATOM 282 CB CYS A 20 0.377 -11.622 -7.464 1.00 65.20 C ATOM 283 SG CYS A 20 1.043 -10.400 -8.638 1.00 51.43 S ATOM 0 H CYS A 20 2.552 -12.695 -7.900 1.00 54.44 H new ATOM 0 HA CYS A 20 1.637 -11.090 -5.806 1.00 4.44 H new ATOM 0 HB2 CYS A 20 0.107 -12.526 -8.011 1.00 65.20 H new ATOM 0 HB3 CYS A 20 -0.540 -11.228 -7.027 1.00 65.20 H new ATOM 288 N PRO A 21 -0.107 -12.350 -4.412 1.00 33.01 N ATOM 289 CA PRO A 21 -0.834 -13.115 -3.396 1.00 11.34 C ATOM 290 C PRO A 21 -1.998 -13.906 -3.985 1.00 42.50 C ATOM 291 O PRO A 21 -2.609 -13.489 -4.971 1.00 3.14 O ATOM 292 CB PRO A 21 -1.351 -12.035 -2.441 1.00 74.21 C ATOM 293 CG PRO A 21 -1.437 -10.803 -3.275 1.00 22.21 C ATOM 294 CD PRO A 21 -0.315 -10.899 -4.273 1.00 33.24 C ATOM 0 HA PRO A 21 -0.199 -13.860 -2.917 1.00 11.34 H new ATOM 0 HB2 PRO A 21 -2.324 -12.303 -2.029 1.00 74.21 H new ATOM 0 HB3 PRO A 21 -0.675 -11.896 -1.597 1.00 74.21 H new ATOM 0 HG2 PRO A 21 -2.402 -10.739 -3.778 1.00 22.21 H new ATOM 0 HG3 PRO A 21 -1.337 -9.908 -2.661 1.00 22.21 H new ATOM 0 HD2 PRO A 21 -0.582 -10.438 -5.224 1.00 33.24 H new ATOM 0 HD3 PRO A 21 0.584 -10.396 -3.917 1.00 33.24 H new ATOM 302 N THR A 22 -2.300 -15.048 -3.377 1.00 4.20 N ATOM 303 CA THR A 22 -3.389 -15.897 -3.842 1.00 52.45 C ATOM 304 C THR A 22 -4.719 -15.467 -3.235 1.00 12.33 C ATOM 305 O THR A 22 -5.782 -15.722 -3.801 1.00 73.51 O ATOM 306 CB THR A 22 -3.135 -17.376 -3.499 1.00 21.52 C ATOM 307 OG1 THR A 22 -2.628 -17.489 -2.164 1.00 70.31 O ATOM 308 CG2 THR A 22 -2.148 -17.998 -4.475 1.00 41.45 C ATOM 0 H THR A 22 -1.805 -15.407 -2.560 1.00 4.20 H new ATOM 0 HA THR A 22 -3.435 -15.786 -4.925 1.00 52.45 H new ATOM 0 HB THR A 22 -4.082 -17.911 -3.575 1.00 21.52 H new ATOM 0 HG1 THR A 22 -2.471 -18.433 -1.953 1.00 70.31 H new ATOM 0 HG21 THR A 22 -1.985 -19.043 -4.211 1.00 41.45 H new ATOM 0 HG22 THR A 22 -2.549 -17.937 -5.487 1.00 41.45 H new ATOM 0 HG23 THR A 22 -1.201 -17.460 -4.427 1.00 41.45 H new ATOM 316 N ASP A 23 -4.653 -14.814 -2.081 1.00 10.24 N ATOM 317 CA ASP A 23 -5.854 -14.346 -1.397 1.00 10.11 C ATOM 318 C ASP A 23 -6.556 -13.264 -2.210 1.00 73.33 C ATOM 319 O ASP A 23 -7.760 -13.051 -2.070 1.00 34.24 O ATOM 320 CB ASP A 23 -5.500 -13.809 -0.009 1.00 44.20 C ATOM 321 CG ASP A 23 -4.630 -14.769 0.779 1.00 34.24 C ATOM 322 OD1 ASP A 23 -5.173 -15.759 1.314 1.00 54.35 O ATOM 323 OD2 ASP A 23 -3.408 -14.531 0.860 1.00 64.33 O ATOM 0 H ASP A 23 -3.781 -14.596 -1.599 1.00 10.24 H new ATOM 0 HA ASP A 23 -6.533 -15.192 -1.289 1.00 10.11 H new ATOM 0 HB2 ASP A 23 -4.982 -12.856 -0.113 1.00 44.20 H new ATOM 0 HB3 ASP A 23 -6.417 -13.615 0.547 1.00 44.20 H new ATOM 328 N ARG A 24 -5.795 -12.583 -3.061 1.00 13.43 N ATOM 329 CA ARG A 24 -6.345 -11.521 -3.895 1.00 44.12 C ATOM 330 C ARG A 24 -6.833 -12.076 -5.230 1.00 61.10 C ATOM 331 O ARG A 24 -6.642 -13.254 -5.531 1.00 52.13 O ATOM 332 CB ARG A 24 -5.293 -10.437 -4.137 1.00 24.03 C ATOM 333 CG ARG A 24 -4.757 -9.813 -2.858 1.00 13.21 C ATOM 334 CD ARG A 24 -5.588 -8.611 -2.435 1.00 50.53 C ATOM 335 NE ARG A 24 -6.809 -9.006 -1.740 1.00 13.54 N ATOM 336 CZ ARG A 24 -7.606 -8.150 -1.109 1.00 64.21 C ATOM 337 NH1 ARG A 24 -7.311 -6.857 -1.087 1.00 64.01 N ATOM 338 NH2 ARG A 24 -8.700 -8.586 -0.499 1.00 61.25 N ATOM 0 H ARG A 24 -4.797 -12.748 -3.191 1.00 13.43 H new ATOM 0 HA ARG A 24 -7.194 -11.084 -3.370 1.00 44.12 H new ATOM 0 HB2 ARG A 24 -4.463 -10.867 -4.697 1.00 24.03 H new ATOM 0 HB3 ARG A 24 -5.726 -9.654 -4.759 1.00 24.03 H new ATOM 0 HG2 ARG A 24 -4.758 -10.556 -2.061 1.00 13.21 H new ATOM 0 HG3 ARG A 24 -3.722 -9.507 -3.007 1.00 13.21 H new ATOM 0 HD2 ARG A 24 -4.993 -7.970 -1.785 1.00 50.53 H new ATOM 0 HD3 ARG A 24 -5.846 -8.022 -3.315 1.00 50.53 H new ATOM 0 HE ARG A 24 -7.065 -9.993 -1.738 1.00 13.54 H new ATOM 0 HH11 ARG A 24 -6.471 -6.518 -1.555 1.00 64.01 H new ATOM 0 HH12 ARG A 24 -7.924 -6.202 -0.602 1.00 64.01 H new ATOM 0 HH21 ARG A 24 -8.931 -9.579 -0.514 1.00 61.25 H new ATOM 0 HH22 ARG A 24 -9.311 -7.928 -0.015 1.00 61.25 H new ATOM 352 N GLY A 25 -7.466 -11.219 -6.027 1.00 30.54 N ATOM 353 CA GLY A 25 -7.972 -11.643 -7.318 1.00 54.33 C ATOM 354 C GLY A 25 -7.252 -10.973 -8.472 1.00 4.04 C ATOM 355 O GLY A 25 -7.867 -10.268 -9.272 1.00 64.32 O ATOM 0 H GLY A 25 -7.637 -10.239 -5.800 1.00 30.54 H new ATOM 0 HA2 GLY A 25 -7.868 -12.724 -7.408 1.00 54.33 H new ATOM 0 HA3 GLY A 25 -9.037 -11.419 -7.379 1.00 54.33 H new ATOM 359 N TYR A 26 -5.944 -11.192 -8.556 1.00 55.04 N ATOM 360 CA TYR A 26 -5.138 -10.601 -9.618 1.00 25.22 C ATOM 361 C TYR A 26 -5.082 -11.519 -10.835 1.00 5.01 C ATOM 362 O TYR A 26 -5.032 -12.743 -10.703 1.00 45.01 O ATOM 363 CB TYR A 26 -3.722 -10.316 -9.114 1.00 35.24 C ATOM 364 CG TYR A 26 -3.676 -9.338 -7.961 1.00 64.34 C ATOM 365 CD1 TYR A 26 -4.370 -8.136 -8.017 1.00 5.21 C ATOM 366 CD2 TYR A 26 -2.936 -9.616 -6.818 1.00 3.11 C ATOM 367 CE1 TYR A 26 -4.329 -7.239 -6.967 1.00 4.12 C ATOM 368 CE2 TYR A 26 -2.891 -8.725 -5.763 1.00 2.02 C ATOM 369 CZ TYR A 26 -3.589 -7.539 -5.842 1.00 42.53 C ATOM 370 OH TYR A 26 -3.546 -6.649 -4.793 1.00 41.42 O ATOM 0 H TYR A 26 -5.420 -11.774 -7.902 1.00 55.04 H new ATOM 0 HA TYR A 26 -5.606 -9.663 -9.915 1.00 25.22 H new ATOM 0 HB2 TYR A 26 -3.260 -11.253 -8.803 1.00 35.24 H new ATOM 0 HB3 TYR A 26 -3.124 -9.923 -9.937 1.00 35.24 H new ATOM 0 HD1 TYR A 26 -4.951 -7.899 -8.896 1.00 5.21 H new ATOM 0 HD2 TYR A 26 -2.387 -10.544 -6.753 1.00 3.11 H new ATOM 0 HE1 TYR A 26 -4.873 -6.308 -7.027 1.00 4.12 H new ATOM 0 HE2 TYR A 26 -2.312 -8.957 -4.881 1.00 2.02 H new ATOM 0 HH TYR A 26 -4.103 -5.870 -5.002 1.00 41.42 H new ATOM 380 N THR A 27 -5.088 -10.920 -12.022 1.00 3.21 N ATOM 381 CA THR A 27 -5.038 -11.682 -13.263 1.00 2.40 C ATOM 382 C THR A 27 -3.676 -11.547 -13.936 1.00 33.53 C ATOM 383 O THR A 27 -3.075 -12.540 -14.344 1.00 43.02 O ATOM 384 CB THR A 27 -6.132 -11.225 -14.247 1.00 63.33 C ATOM 385 OG1 THR A 27 -6.077 -9.804 -14.415 1.00 61.32 O ATOM 386 CG2 THR A 27 -7.511 -11.629 -13.749 1.00 31.54 C ATOM 0 H THR A 27 -5.127 -9.909 -12.150 1.00 3.21 H new ATOM 0 HA THR A 27 -5.209 -12.726 -13.001 1.00 2.40 H new ATOM 0 HB THR A 27 -5.953 -11.711 -15.206 1.00 63.33 H new ATOM 0 HG1 THR A 27 -6.774 -9.522 -15.043 1.00 61.32 H new ATOM 0 HG21 THR A 27 -8.267 -11.296 -14.460 1.00 31.54 H new ATOM 0 HG22 THR A 27 -7.559 -12.713 -13.650 1.00 31.54 H new ATOM 0 HG23 THR A 27 -7.697 -11.168 -12.779 1.00 31.54 H new ATOM 394 N GLY A 28 -3.196 -10.313 -14.048 1.00 33.12 N ATOM 395 CA GLY A 28 -1.908 -10.072 -14.673 1.00 22.05 C ATOM 396 C GLY A 28 -0.996 -9.222 -13.810 1.00 20.41 C ATOM 397 O GLY A 28 -1.462 -8.477 -12.948 1.00 11.14 O ATOM 0 H GLY A 28 -3.675 -9.476 -13.717 1.00 33.12 H new ATOM 0 HA2 GLY A 28 -1.423 -11.026 -14.879 1.00 22.05 H new ATOM 0 HA3 GLY A 28 -2.060 -9.578 -15.633 1.00 22.05 H new ATOM 401 N SER A 29 0.308 -9.334 -14.041 1.00 30.43 N ATOM 402 CA SER A 29 1.289 -8.575 -13.274 1.00 52.22 C ATOM 403 C SER A 29 2.446 -8.129 -14.164 1.00 10.32 C ATOM 404 O SER A 29 2.859 -8.848 -15.073 1.00 60.31 O ATOM 405 CB SER A 29 1.819 -9.413 -12.111 1.00 21.54 C ATOM 406 OG SER A 29 2.819 -10.318 -12.548 1.00 54.33 O ATOM 0 H SER A 29 0.710 -9.943 -14.753 1.00 30.43 H new ATOM 0 HA SER A 29 0.795 -7.688 -12.876 1.00 52.22 H new ATOM 0 HB2 SER A 29 2.229 -8.757 -11.343 1.00 21.54 H new ATOM 0 HB3 SER A 29 0.999 -9.966 -11.654 1.00 21.54 H new ATOM 0 HG SER A 29 3.143 -10.841 -11.785 1.00 54.33 H new ATOM 412 N CYS A 30 2.964 -6.935 -13.894 1.00 22.41 N ATOM 413 CA CYS A 30 4.073 -6.390 -14.668 1.00 64.44 C ATOM 414 C CYS A 30 5.271 -6.095 -13.770 1.00 54.41 C ATOM 415 O CYS A 30 5.153 -5.376 -12.777 1.00 14.21 O ATOM 416 CB CYS A 30 3.638 -5.115 -15.393 1.00 50.30 C ATOM 417 SG CYS A 30 2.112 -5.298 -16.370 1.00 55.32 S ATOM 0 H CYS A 30 2.633 -6.327 -13.145 1.00 22.41 H new ATOM 0 HA CYS A 30 4.370 -7.136 -15.405 1.00 64.44 H new ATOM 0 HB2 CYS A 30 3.493 -4.323 -14.658 1.00 50.30 H new ATOM 0 HB3 CYS A 30 4.443 -4.793 -16.054 1.00 50.30 H new ATOM 422 N ARG A 31 6.422 -6.655 -14.126 1.00 11.32 N ATOM 423 CA ARG A 31 7.641 -6.452 -13.351 1.00 41.25 C ATOM 424 C ARG A 31 7.906 -4.966 -13.132 1.00 41.34 C ATOM 425 O ARG A 31 7.753 -4.157 -14.048 1.00 50.32 O ATOM 426 CB ARG A 31 8.834 -7.095 -14.061 1.00 42.22 C ATOM 427 CG ARG A 31 9.204 -8.464 -13.513 1.00 14.44 C ATOM 428 CD ARG A 31 10.216 -8.356 -12.383 1.00 42.02 C ATOM 429 NE ARG A 31 11.558 -8.055 -12.877 1.00 13.11 N ATOM 430 CZ ARG A 31 12.309 -8.927 -13.539 1.00 71.24 C ATOM 431 NH1 ARG A 31 11.854 -10.148 -13.786 1.00 53.54 N ATOM 432 NH2 ARG A 31 13.519 -8.579 -13.956 1.00 64.21 N ATOM 0 H ARG A 31 6.537 -7.252 -14.945 1.00 11.32 H new ATOM 0 HA ARG A 31 7.506 -6.926 -12.379 1.00 41.25 H new ATOM 0 HB2 ARG A 31 8.607 -7.187 -15.123 1.00 42.22 H new ATOM 0 HB3 ARG A 31 9.696 -6.434 -13.976 1.00 42.22 H new ATOM 0 HG2 ARG A 31 8.307 -8.968 -13.153 1.00 14.44 H new ATOM 0 HG3 ARG A 31 9.615 -9.079 -14.314 1.00 14.44 H new ATOM 0 HD2 ARG A 31 9.902 -7.577 -11.688 1.00 42.02 H new ATOM 0 HD3 ARG A 31 10.237 -9.292 -11.824 1.00 42.02 H new ATOM 0 HE ARG A 31 11.938 -7.125 -12.704 1.00 13.11 H new ATOM 0 HH11 ARG A 31 10.924 -10.420 -13.467 1.00 53.54 H new ATOM 0 HH12 ARG A 31 12.434 -10.815 -14.295 1.00 53.54 H new ATOM 0 HH21 ARG A 31 13.873 -7.641 -13.768 1.00 64.21 H new ATOM 0 HH22 ARG A 31 14.096 -9.249 -14.465 1.00 64.21 H new ATOM 446 N TYR A 32 8.303 -4.614 -11.916 1.00 15.54 N ATOM 447 CA TYR A 32 8.587 -3.224 -11.576 1.00 33.44 C ATOM 448 C TYR A 32 10.089 -2.991 -11.441 1.00 74.24 C ATOM 449 O TYR A 32 10.879 -3.935 -11.467 1.00 3.40 O ATOM 450 CB TYR A 32 7.881 -2.841 -10.273 1.00 61.11 C ATOM 451 CG TYR A 32 7.520 -1.375 -10.189 1.00 20.43 C ATOM 452 CD1 TYR A 32 6.482 -0.851 -10.950 1.00 62.11 C ATOM 453 CD2 TYR A 32 8.215 -0.516 -9.348 1.00 52.10 C ATOM 454 CE1 TYR A 32 6.148 0.488 -10.877 1.00 22.33 C ATOM 455 CE2 TYR A 32 7.887 0.824 -9.267 1.00 31.24 C ATOM 456 CZ TYR A 32 6.853 1.321 -10.033 1.00 0.10 C ATOM 457 OH TYR A 32 6.525 2.655 -9.957 1.00 21.24 O ATOM 0 H TYR A 32 8.436 -5.272 -11.148 1.00 15.54 H new ATOM 0 HA TYR A 32 8.212 -2.596 -12.384 1.00 33.44 H new ATOM 0 HB2 TYR A 32 6.974 -3.436 -10.172 1.00 61.11 H new ATOM 0 HB3 TYR A 32 8.525 -3.097 -9.432 1.00 61.11 H new ATOM 0 HD1 TYR A 32 5.927 -1.501 -11.610 1.00 62.11 H new ATOM 0 HD2 TYR A 32 9.025 -0.902 -8.747 1.00 52.10 H new ATOM 0 HE1 TYR A 32 5.340 0.880 -11.477 1.00 22.33 H new ATOM 0 HE2 TYR A 32 8.437 1.479 -8.607 1.00 31.24 H new ATOM 0 HH TYR A 32 7.117 3.101 -9.316 1.00 21.24 H new ATOM 467 N PHE A 33 10.474 -1.728 -11.297 1.00 53.14 N ATOM 468 CA PHE A 33 11.880 -1.369 -11.159 1.00 45.12 C ATOM 469 C PHE A 33 12.522 -2.120 -9.996 1.00 13.53 C ATOM 470 O PHE A 33 13.538 -2.795 -10.161 1.00 41.33 O ATOM 471 CB PHE A 33 12.025 0.140 -10.951 1.00 44.21 C ATOM 472 CG PHE A 33 13.348 0.684 -11.410 1.00 12.33 C ATOM 473 CD1 PHE A 33 13.593 0.903 -12.757 1.00 32.31 C ATOM 474 CD2 PHE A 33 14.347 0.977 -10.496 1.00 60.13 C ATOM 475 CE1 PHE A 33 14.808 1.404 -13.182 1.00 62.35 C ATOM 476 CE2 PHE A 33 15.564 1.478 -10.916 1.00 24.11 C ATOM 477 CZ PHE A 33 15.795 1.691 -12.261 1.00 5.30 C ATOM 0 H PHE A 33 9.832 -0.936 -11.273 1.00 53.14 H new ATOM 0 HA PHE A 33 12.394 -1.652 -12.078 1.00 45.12 H new ATOM 0 HB2 PHE A 33 11.225 0.651 -11.487 1.00 44.21 H new ATOM 0 HB3 PHE A 33 11.895 0.367 -9.893 1.00 44.21 H new ATOM 0 HD1 PHE A 33 12.825 0.679 -13.482 1.00 32.31 H new ATOM 0 HD2 PHE A 33 14.172 0.812 -9.443 1.00 60.13 H new ATOM 0 HE1 PHE A 33 14.986 1.571 -14.234 1.00 62.35 H new ATOM 0 HE2 PHE A 33 16.334 1.703 -10.193 1.00 24.11 H new ATOM 0 HZ PHE A 33 16.746 2.081 -12.591 1.00 5.30 H new ATOM 487 N LEU A 34 11.921 -1.994 -8.817 1.00 63.23 N ATOM 488 CA LEU A 34 12.432 -2.659 -7.624 1.00 5.13 C ATOM 489 C LEU A 34 11.606 -3.899 -7.294 1.00 54.44 C ATOM 490 O LEU A 34 12.152 -4.962 -7.005 1.00 34.22 O ATOM 491 CB LEU A 34 12.423 -1.696 -6.436 1.00 24.15 C ATOM 492 CG LEU A 34 13.549 -0.661 -6.402 1.00 74.20 C ATOM 493 CD1 LEU A 34 13.027 0.678 -5.908 1.00 11.34 C ATOM 494 CD2 LEU A 34 14.693 -1.147 -5.525 1.00 25.52 C ATOM 0 H LEU A 34 11.080 -1.438 -8.662 1.00 63.23 H new ATOM 0 HA LEU A 34 13.457 -2.971 -7.824 1.00 5.13 H new ATOM 0 HB2 LEU A 34 11.470 -1.167 -6.430 1.00 24.15 H new ATOM 0 HB3 LEU A 34 12.468 -2.282 -5.518 1.00 24.15 H new ATOM 0 HG LEU A 34 13.927 -0.528 -7.416 1.00 74.20 H new ATOM 0 HD11 LEU A 34 13.842 1.402 -5.890 1.00 11.34 H new ATOM 0 HD12 LEU A 34 12.242 1.031 -6.576 1.00 11.34 H new ATOM 0 HD13 LEU A 34 12.623 0.562 -4.902 1.00 11.34 H new ATOM 0 HD21 LEU A 34 15.485 -0.398 -5.512 1.00 25.52 H new ATOM 0 HD22 LEU A 34 14.330 -1.308 -4.510 1.00 25.52 H new ATOM 0 HD23 LEU A 34 15.085 -2.083 -5.923 1.00 25.52 H new ATOM 506 N GLY A 35 10.285 -3.753 -7.344 1.00 5.44 N ATOM 507 CA GLY A 35 9.404 -4.868 -7.050 1.00 65.33 C ATOM 508 C GLY A 35 8.586 -5.293 -8.254 1.00 1.21 C ATOM 509 O GLY A 35 9.117 -5.439 -9.356 1.00 74.22 O ATOM 0 H GLY A 35 9.810 -2.883 -7.583 1.00 5.44 H new ATOM 0 HA2 GLY A 35 9.997 -5.713 -6.701 1.00 65.33 H new ATOM 0 HA3 GLY A 35 8.732 -4.592 -6.237 1.00 65.33 H new ATOM 513 N THR A 36 7.288 -5.495 -8.044 1.00 44.21 N ATOM 514 CA THR A 36 6.396 -5.907 -9.120 1.00 21.43 C ATOM 515 C THR A 36 5.028 -5.250 -8.982 1.00 33.42 C ATOM 516 O THR A 36 4.656 -4.788 -7.904 1.00 11.14 O ATOM 517 CB THR A 36 6.217 -7.438 -9.145 1.00 3.52 C ATOM 518 OG1 THR A 36 7.465 -8.082 -8.862 1.00 11.44 O ATOM 519 CG2 THR A 36 5.699 -7.900 -10.499 1.00 11.34 C ATOM 0 H THR A 36 6.832 -5.380 -7.139 1.00 44.21 H new ATOM 0 HA THR A 36 6.858 -5.586 -10.054 1.00 21.43 H new ATOM 0 HB THR A 36 5.487 -7.709 -8.382 1.00 3.52 H new ATOM 0 HG1 THR A 36 7.798 -8.521 -9.673 1.00 11.44 H new ATOM 0 HG21 THR A 36 5.581 -8.984 -10.493 1.00 11.34 H new ATOM 0 HG22 THR A 36 4.736 -7.431 -10.699 1.00 11.34 H new ATOM 0 HG23 THR A 36 6.409 -7.617 -11.276 1.00 11.34 H new ATOM 527 N CYS A 37 4.282 -5.212 -10.081 1.00 40.14 N ATOM 528 CA CYS A 37 2.954 -4.611 -10.084 1.00 14.14 C ATOM 529 C CYS A 37 1.881 -5.663 -10.353 1.00 42.31 C ATOM 530 O CYS A 37 1.841 -6.263 -11.427 1.00 41.42 O ATOM 531 CB CYS A 37 2.874 -3.504 -11.136 1.00 41.24 C ATOM 532 SG CYS A 37 1.271 -2.638 -11.185 1.00 64.04 S ATOM 0 H CYS A 37 4.575 -5.591 -10.982 1.00 40.14 H new ATOM 0 HA CYS A 37 2.776 -4.180 -9.099 1.00 14.14 H new ATOM 0 HB2 CYS A 37 3.662 -2.776 -10.943 1.00 41.24 H new ATOM 0 HB3 CYS A 37 3.072 -3.935 -12.117 1.00 41.24 H new ATOM 537 N CYS A 38 1.014 -5.879 -9.371 1.00 30.54 N ATOM 538 CA CYS A 38 -0.059 -6.858 -9.500 1.00 74.32 C ATOM 539 C CYS A 38 -1.373 -6.178 -9.877 1.00 71.33 C ATOM 540 O CYS A 38 -1.838 -5.274 -9.184 1.00 14.31 O ATOM 541 CB CYS A 38 -0.231 -7.634 -8.192 1.00 50.42 C ATOM 542 SG CYS A 38 1.217 -8.637 -7.727 1.00 40.41 S ATOM 0 H CYS A 38 1.033 -5.389 -8.476 1.00 30.54 H new ATOM 0 HA CYS A 38 0.212 -7.554 -10.294 1.00 74.32 H new ATOM 0 HB2 CYS A 38 -0.444 -6.929 -7.389 1.00 50.42 H new ATOM 0 HB3 CYS A 38 -1.099 -8.287 -8.281 1.00 50.42 H new ATOM 547 N THR A 39 -1.966 -6.622 -10.981 1.00 54.41 N ATOM 548 CA THR A 39 -3.225 -6.056 -11.451 1.00 71.53 C ATOM 549 C THR A 39 -4.290 -7.136 -11.601 1.00 33.32 C ATOM 550 O THR A 39 -3.991 -8.325 -11.725 1.00 75.01 O ATOM 551 CB THR A 39 -3.047 -5.336 -12.801 1.00 74.23 C ATOM 552 OG1 THR A 39 -2.046 -5.998 -13.582 1.00 33.31 O ATOM 553 CG2 THR A 39 -2.653 -3.882 -12.590 1.00 54.13 C ATOM 0 H THR A 39 -1.595 -7.371 -11.566 1.00 54.41 H new ATOM 0 HA THR A 39 -3.547 -5.333 -10.701 1.00 71.53 H new ATOM 0 HB THR A 39 -3.999 -5.365 -13.332 1.00 74.23 H new ATOM 0 HG1 THR A 39 -2.075 -6.961 -13.402 1.00 33.31 H new ATOM 0 HG21 THR A 39 -2.533 -3.394 -13.557 1.00 54.13 H new ATOM 0 HG22 THR A 39 -3.431 -3.373 -12.021 1.00 54.13 H new ATOM 0 HG23 THR A 39 -1.713 -3.836 -12.041 1.00 54.13 H new ATOM 561 N PRO A 40 -5.565 -6.717 -11.591 1.00 63.30 N ATOM 562 CA PRO A 40 -5.933 -5.307 -11.444 1.00 3.44 C ATOM 563 C PRO A 40 -5.643 -4.775 -10.044 1.00 13.53 C ATOM 564 O PRO A 40 -5.239 -5.525 -9.156 1.00 72.31 O ATOM 565 CB PRO A 40 -7.439 -5.302 -11.717 1.00 2.32 C ATOM 566 CG PRO A 40 -7.890 -6.679 -11.374 1.00 24.13 C ATOM 567 CD PRO A 40 -6.744 -7.589 -11.721 1.00 71.15 C ATOM 0 HA PRO A 40 -5.363 -4.665 -12.116 1.00 3.44 H new ATOM 0 HB2 PRO A 40 -7.949 -4.555 -11.109 1.00 2.32 H new ATOM 0 HB3 PRO A 40 -7.652 -5.064 -12.759 1.00 2.32 H new ATOM 0 HG2 PRO A 40 -8.142 -6.755 -10.316 1.00 24.13 H new ATOM 0 HG3 PRO A 40 -8.785 -6.947 -11.935 1.00 24.13 H new ATOM 0 HD2 PRO A 40 -6.689 -8.442 -11.045 1.00 71.15 H new ATOM 0 HD3 PRO A 40 -6.839 -7.988 -12.731 1.00 71.15 H new ATOM 575 N ALA A 41 -5.853 -3.477 -9.853 1.00 52.34 N ATOM 576 CA ALA A 41 -5.617 -2.846 -8.560 1.00 41.35 C ATOM 577 C ALA A 41 -6.747 -3.156 -7.584 1.00 11.31 C ATOM 578 O ALA A 41 -7.859 -2.644 -7.723 1.00 44.52 O ATOM 579 CB ALA A 41 -5.459 -1.342 -8.727 1.00 52.44 C ATOM 0 H ALA A 41 -6.186 -2.841 -10.578 1.00 52.34 H new ATOM 0 HA ALA A 41 -4.694 -3.253 -8.148 1.00 41.35 H new ATOM 0 HB1 ALA A 41 -5.283 -0.884 -7.753 1.00 52.44 H new ATOM 0 HB2 ALA A 41 -4.613 -1.136 -9.383 1.00 52.44 H new ATOM 0 HB3 ALA A 41 -6.367 -0.927 -9.164 1.00 52.44 H new ATOM 585 N ASP A 42 -6.457 -3.997 -6.598 1.00 41.42 N ATOM 586 CA ASP A 42 -7.449 -4.375 -5.598 1.00 11.54 C ATOM 587 C ASP A 42 -7.957 -3.148 -4.846 1.00 64.02 C ATOM 588 O ASP A 42 -9.150 -2.842 -4.872 1.00 42.15 O ATOM 589 CB ASP A 42 -6.853 -5.381 -4.613 1.00 63.21 C ATOM 590 CG ASP A 42 -6.066 -4.711 -3.504 1.00 44.35 C ATOM 591 OD1 ASP A 42 -6.696 -4.175 -2.569 1.00 65.30 O ATOM 592 OD2 ASP A 42 -4.819 -4.720 -3.573 1.00 43.22 O ATOM 0 H ASP A 42 -5.543 -4.430 -6.469 1.00 41.42 H new ATOM 0 HA ASP A 42 -8.291 -4.838 -6.113 1.00 11.54 H new ATOM 0 HB2 ASP A 42 -7.655 -5.976 -4.177 1.00 63.21 H new ATOM 0 HB3 ASP A 42 -6.202 -6.070 -5.151 1.00 63.21 H new