USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 1 THR N :NH3+ -139:sc= 1.06 (180deg=0.313) USER MOD Single : A 1 THR OG1 : rot 147:sc= 1.31 USER MOD Single : A 2 THR OG1 : rot 54:sc= 1.22 USER MOD Single : A 6 SER OG : rot 180:sc= -0.111 USER MOD Single : A 11 SER OG : rot -24:sc= 1.21 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 14 ASN : amide:sc= -1.43 K(o=-1.4,f=-1.9) USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.244 USER MOD Single : A 28 THR OG1 : rot 78:sc= 0.137 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 89:sc= 1.22 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0195 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.235 USER MOD Single : A 46 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.655 -2.572 6.555 1.00 0.00 N ATOM 2 CA THR A 1 -4.289 -2.353 6.033 1.00 0.00 C ATOM 3 C THR A 1 -4.275 -2.497 4.513 1.00 0.00 C ATOM 4 O THR A 1 -4.934 -3.379 3.963 1.00 0.00 O ATOM 5 CB THR A 1 -3.302 -3.360 6.658 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.427 -3.330 8.087 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.862 -3.048 6.268 1.00 0.00 C ATOM 0 H1 THR A 1 -5.855 -1.880 7.306 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.344 -2.456 5.785 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.728 -3.534 6.943 1.00 0.00 H new ATOM 0 HA THR A 1 -3.979 -1.343 6.301 1.00 0.00 H new ATOM 0 HB THR A 1 -3.548 -4.352 6.280 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.260 -4.225 8.449 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.195 -3.778 6.726 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.761 -3.094 5.184 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.600 -2.048 6.615 1.00 0.00 H new ATOM 17 N THR A 2 -3.560 -1.606 3.842 1.00 0.00 N ATOM 18 CA THR A 2 -3.459 -1.638 2.393 1.00 0.00 C ATOM 19 C THR A 2 -2.416 -2.655 1.924 1.00 0.00 C ATOM 20 O THR A 2 -1.352 -2.813 2.535 1.00 0.00 O ATOM 21 CB THR A 2 -3.124 -0.240 1.824 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.084 -0.287 0.393 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.794 0.275 2.356 1.00 0.00 C ATOM 0 H THR A 2 -3.039 -0.848 4.283 1.00 0.00 H new ATOM 0 HA THR A 2 -4.433 -1.946 2.013 1.00 0.00 H new ATOM 0 HB THR A 2 -3.908 0.445 2.146 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.925 -0.658 0.054 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.591 1.260 1.935 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.840 0.347 3.443 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.998 -0.413 2.072 1.00 0.00 H new ATOM 31 N CYS A 3 -2.737 -3.347 0.840 1.00 0.00 N ATOM 32 CA CYS A 3 -1.849 -4.347 0.267 1.00 0.00 C ATOM 33 C CYS A 3 -1.422 -3.907 -1.131 1.00 0.00 C ATOM 34 O CYS A 3 -2.253 -3.469 -1.925 1.00 0.00 O ATOM 35 CB CYS A 3 -2.563 -5.697 0.195 1.00 0.00 C ATOM 36 SG CYS A 3 -3.480 -6.135 1.711 1.00 0.00 S ATOM 0 H CYS A 3 -3.616 -3.232 0.335 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.966 -4.449 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.256 -5.685 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.827 -6.475 -0.010 1.00 0.00 H new ATOM 41 N CYS A 4 -0.137 -4.017 -1.429 1.00 0.00 N ATOM 42 CA CYS A 4 0.383 -3.560 -2.710 1.00 0.00 C ATOM 43 C CYS A 4 0.796 -4.739 -3.586 1.00 0.00 C ATOM 44 O CYS A 4 1.225 -5.774 -3.074 1.00 0.00 O ATOM 45 CB CYS A 4 1.567 -2.615 -2.483 1.00 0.00 C ATOM 46 SG CYS A 4 1.133 -1.088 -1.583 1.00 0.00 S ATOM 0 H CYS A 4 0.563 -4.417 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.407 -3.020 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.341 -3.145 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.995 -2.347 -3.449 1.00 0.00 H new ATOM 51 N PRO A 5 0.640 -4.598 -4.922 1.00 0.00 N ATOM 52 CA PRO A 5 1.005 -5.636 -5.900 1.00 0.00 C ATOM 53 C PRO A 5 2.397 -6.212 -5.668 1.00 0.00 C ATOM 54 O PRO A 5 2.545 -7.352 -5.232 1.00 0.00 O ATOM 55 CB PRO A 5 0.961 -4.881 -7.229 1.00 0.00 C ATOM 56 CG PRO A 5 -0.080 -3.842 -7.021 1.00 0.00 C ATOM 57 CD PRO A 5 0.064 -3.409 -5.587 1.00 0.00 C ATOM 0 HA PRO A 5 0.338 -6.496 -5.845 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.927 -4.435 -7.467 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.704 -5.543 -8.055 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.063 -3.002 -7.701 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.076 -4.241 -7.212 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.717 -2.541 -5.494 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.897 -3.133 -5.153 1.00 0.00 H new ATOM 65 N SER A 6 3.410 -5.416 -5.970 1.00 0.00 N ATOM 66 CA SER A 6 4.791 -5.820 -5.761 1.00 0.00 C ATOM 67 C SER A 6 5.474 -4.875 -4.773 1.00 0.00 C ATOM 68 O SER A 6 4.928 -3.822 -4.431 1.00 0.00 O ATOM 69 CB SER A 6 5.544 -5.836 -7.100 1.00 0.00 C ATOM 70 OG SER A 6 6.874 -6.315 -6.948 1.00 0.00 O ATOM 0 H SER A 6 3.301 -4.481 -6.363 1.00 0.00 H new ATOM 0 HA SER A 6 4.805 -6.826 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.009 -6.466 -7.811 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.565 -4.830 -7.518 1.00 0.00 H new ATOM 0 HG SER A 6 7.324 -6.314 -7.819 1.00 0.00 H new ATOM 76 N ILE A 7 6.669 -5.255 -4.323 1.00 0.00 N ATOM 77 CA ILE A 7 7.452 -4.438 -3.399 1.00 0.00 C ATOM 78 C ILE A 7 7.714 -3.053 -3.993 1.00 0.00 C ATOM 79 O ILE A 7 7.825 -2.061 -3.268 1.00 0.00 O ATOM 80 CB ILE A 7 8.800 -5.118 -3.061 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.559 -6.525 -2.502 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.590 -4.277 -2.066 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.829 -7.305 -2.236 1.00 0.00 C ATOM 0 H ILE A 7 7.119 -6.132 -4.587 1.00 0.00 H new ATOM 0 HA ILE A 7 6.873 -4.331 -2.482 1.00 0.00 H new ATOM 0 HB ILE A 7 9.385 -5.202 -3.977 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.993 -6.445 -1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.941 -7.084 -3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.535 -4.772 -1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.788 -3.295 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.013 -4.162 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.576 -8.289 -1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.388 -7.419 -3.165 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.439 -6.769 -1.509 1.00 0.00 H new ATOM 95 N VAL A 8 7.788 -3.000 -5.319 1.00 0.00 N ATOM 96 CA VAL A 8 7.954 -1.744 -6.043 1.00 0.00 C ATOM 97 C VAL A 8 6.895 -0.731 -5.614 1.00 0.00 C ATOM 98 O VAL A 8 7.207 0.416 -5.291 1.00 0.00 O ATOM 99 CB VAL A 8 7.851 -1.970 -7.566 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.999 -0.663 -8.327 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.890 -2.979 -8.024 1.00 0.00 C ATOM 0 H VAL A 8 7.735 -3.822 -5.920 1.00 0.00 H new ATOM 0 HA VAL A 8 8.944 -1.355 -5.805 1.00 0.00 H new ATOM 0 HB VAL A 8 6.860 -2.370 -7.782 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.922 -0.854 -9.397 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.210 0.026 -8.024 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.971 -0.222 -8.106 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.804 -3.127 -9.100 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.887 -2.607 -7.788 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.726 -3.928 -7.513 1.00 0.00 H new ATOM 111 N ALA A 9 5.642 -1.175 -5.587 1.00 0.00 N ATOM 112 CA ALA A 9 4.537 -0.320 -5.184 1.00 0.00 C ATOM 113 C ALA A 9 4.678 0.102 -3.725 1.00 0.00 C ATOM 114 O ALA A 9 4.439 1.257 -3.378 1.00 0.00 O ATOM 115 CB ALA A 9 3.211 -1.029 -5.408 1.00 0.00 C ATOM 0 H ALA A 9 5.369 -2.125 -5.841 1.00 0.00 H new ATOM 0 HA ALA A 9 4.560 0.579 -5.799 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.393 -0.377 -5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.103 -1.274 -6.465 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.184 -1.945 -4.818 1.00 0.00 H new ATOM 121 N ARG A 10 5.096 -0.833 -2.874 1.00 0.00 N ATOM 122 CA ARG A 10 5.253 -0.546 -1.455 1.00 0.00 C ATOM 123 C ARG A 10 6.333 0.503 -1.226 1.00 0.00 C ATOM 124 O ARG A 10 6.163 1.391 -0.398 1.00 0.00 O ATOM 125 CB ARG A 10 5.587 -1.807 -0.655 1.00 0.00 C ATOM 126 CG ARG A 10 5.696 -1.551 0.846 1.00 0.00 C ATOM 127 CD ARG A 10 4.360 -1.137 1.447 1.00 0.00 C ATOM 128 NE ARG A 10 3.353 -2.184 1.306 1.00 0.00 N ATOM 129 CZ ARG A 10 2.148 -2.159 1.869 1.00 0.00 C ATOM 130 NH1 ARG A 10 1.774 -1.135 2.630 1.00 0.00 N ATOM 131 NH2 ARG A 10 1.319 -3.171 1.668 1.00 0.00 N ATOM 0 H ARG A 10 5.330 -1.789 -3.143 1.00 0.00 H new ATOM 0 HA ARG A 10 4.297 -0.158 -1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.818 -2.559 -0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.528 -2.221 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.055 -2.452 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.434 -0.770 1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.494 -0.902 2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.009 -0.227 0.960 1.00 0.00 H new ATOM 0 HE ARG A 10 3.591 -2.994 0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.414 -0.356 2.788 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.847 -1.128 3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.607 -3.958 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.392 -3.164 2.094 1.00 0.00 H new ATOM 145 N SER A 11 7.439 0.410 -1.960 1.00 0.00 N ATOM 146 CA SER A 11 8.528 1.366 -1.792 1.00 0.00 C ATOM 147 C SER A 11 8.069 2.779 -2.151 1.00 0.00 C ATOM 148 O SER A 11 8.513 3.755 -1.552 1.00 0.00 O ATOM 149 CB SER A 11 9.754 0.960 -2.617 1.00 0.00 C ATOM 150 OG SER A 11 9.475 0.927 -4.007 1.00 0.00 O ATOM 0 H SER A 11 7.603 -0.307 -2.667 1.00 0.00 H new ATOM 0 HA SER A 11 8.820 1.361 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.566 1.662 -2.427 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.099 -0.022 -2.294 1.00 0.00 H new ATOM 0 HG SER A 11 8.513 0.799 -4.145 1.00 0.00 H new ATOM 156 N ASN A 12 7.154 2.876 -3.113 1.00 0.00 N ATOM 157 CA ASN A 12 6.574 4.165 -3.483 1.00 0.00 C ATOM 158 C ASN A 12 5.621 4.629 -2.386 1.00 0.00 C ATOM 159 O ASN A 12 5.583 5.809 -2.029 1.00 0.00 O ATOM 160 CB ASN A 12 5.835 4.074 -4.827 1.00 0.00 C ATOM 161 CG ASN A 12 6.755 3.732 -5.986 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.943 4.054 -5.969 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.211 3.086 -7.008 1.00 0.00 N ATOM 0 H ASN A 12 6.800 2.083 -3.648 1.00 0.00 H new ATOM 0 HA ASN A 12 7.380 4.890 -3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.053 3.318 -4.755 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.342 5.025 -5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.781 2.839 -7.817 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.222 2.836 -6.985 1.00 0.00 H new ATOM 170 N PHE A 13 4.867 3.679 -1.846 1.00 0.00 N ATOM 171 CA PHE A 13 3.968 3.930 -0.726 1.00 0.00 C ATOM 172 C PHE A 13 4.745 4.429 0.492 1.00 0.00 C ATOM 173 O PHE A 13 4.300 5.342 1.190 1.00 0.00 O ATOM 174 CB PHE A 13 3.199 2.646 -0.387 1.00 0.00 C ATOM 175 CG PHE A 13 2.368 2.736 0.860 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.115 3.318 0.830 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.846 2.239 2.062 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.352 3.406 1.977 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.089 2.323 3.212 1.00 0.00 C ATOM 180 CZ PHE A 13 0.840 2.908 3.170 1.00 0.00 C ATOM 0 H PHE A 13 4.862 2.713 -2.172 1.00 0.00 H new ATOM 0 HA PHE A 13 3.258 4.707 -1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.550 2.393 -1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.911 1.828 -0.277 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.729 3.708 -0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.823 1.780 2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.626 3.864 1.942 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.473 1.932 4.143 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.245 2.977 4.068 1.00 0.00 H new ATOM 190 N ASN A 14 5.906 3.824 0.733 1.00 0.00 N ATOM 191 CA ASN A 14 6.780 4.221 1.838 1.00 0.00 C ATOM 192 C ASN A 14 7.126 5.703 1.736 1.00 0.00 C ATOM 193 O ASN A 14 7.094 6.429 2.729 1.00 0.00 O ATOM 194 CB ASN A 14 8.078 3.398 1.843 1.00 0.00 C ATOM 195 CG ASN A 14 7.866 1.906 2.069 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.617 1.081 1.549 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.862 1.542 2.852 1.00 0.00 N ATOM 0 H ASN A 14 6.267 3.051 0.174 1.00 0.00 H new ATOM 0 HA ASN A 14 6.242 4.034 2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.591 3.542 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.737 3.783 2.621 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.694 0.554 3.039 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.257 2.250 3.268 1.00 0.00 H new ATOM 204 N VAL A 15 7.440 6.146 0.524 1.00 0.00 N ATOM 205 CA VAL A 15 7.779 7.542 0.281 1.00 0.00 C ATOM 206 C VAL A 15 6.550 8.433 0.443 1.00 0.00 C ATOM 207 O VAL A 15 6.629 9.513 1.024 1.00 0.00 O ATOM 208 CB VAL A 15 8.375 7.739 -1.132 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.726 9.199 -1.378 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.600 6.857 -1.323 1.00 0.00 C ATOM 0 H VAL A 15 7.467 5.556 -0.308 1.00 0.00 H new ATOM 0 HA VAL A 15 8.530 7.826 1.019 1.00 0.00 H new ATOM 0 HB VAL A 15 7.619 7.446 -1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.143 9.309 -2.379 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.827 9.809 -1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.460 9.526 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.006 7.009 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.355 7.118 -0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.318 5.811 -1.201 1.00 0.00 H new ATOM 220 N CYS A 16 5.414 7.968 -0.056 1.00 0.00 N ATOM 221 CA CYS A 16 4.178 8.736 0.021 1.00 0.00 C ATOM 222 C CYS A 16 3.775 9.005 1.470 1.00 0.00 C ATOM 223 O CYS A 16 3.289 10.084 1.795 1.00 0.00 O ATOM 224 CB CYS A 16 3.042 8.010 -0.701 1.00 0.00 C ATOM 225 SG CYS A 16 1.453 8.904 -0.653 1.00 0.00 S ATOM 0 H CYS A 16 5.322 7.064 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 16 4.361 9.692 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.328 7.850 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.909 7.026 -0.252 1.00 0.00 H new ATOM 230 N ARG A 17 3.998 8.030 2.343 1.00 0.00 N ATOM 231 CA ARG A 17 3.563 8.144 3.731 1.00 0.00 C ATOM 232 C ARG A 17 4.637 8.804 4.602 1.00 0.00 C ATOM 233 O ARG A 17 4.511 8.869 5.826 1.00 0.00 O ATOM 234 CB ARG A 17 3.182 6.762 4.276 1.00 0.00 C ATOM 235 CG ARG A 17 2.458 6.810 5.611 1.00 0.00 C ATOM 236 CD ARG A 17 1.661 5.544 5.871 1.00 0.00 C ATOM 237 NE ARG A 17 2.509 4.360 5.972 1.00 0.00 N ATOM 238 CZ ARG A 17 2.399 3.451 6.939 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.592 3.660 7.973 1.00 0.00 N ATOM 240 NH2 ARG A 17 3.127 2.346 6.882 1.00 0.00 N ATOM 0 H ARG A 17 4.474 7.157 2.117 1.00 0.00 H new ATOM 0 HA ARG A 17 2.683 8.787 3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.549 6.256 3.547 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.086 6.162 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.183 6.953 6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.789 7.670 5.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.093 5.660 6.794 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.939 5.402 5.067 1.00 0.00 H new ATOM 0 HE ARG A 17 3.227 4.221 5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.050 4.522 8.031 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.514 2.958 8.709 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.766 2.196 6.101 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.048 1.645 7.619 1.00 0.00 H new ATOM 254 N LEU A 18 5.680 9.324 3.962 1.00 0.00 N ATOM 255 CA LEU A 18 6.744 10.035 4.669 1.00 0.00 C ATOM 256 C LEU A 18 6.185 11.245 5.448 1.00 0.00 C ATOM 257 O LEU A 18 6.473 11.387 6.638 1.00 0.00 O ATOM 258 CB LEU A 18 7.855 10.458 3.680 1.00 0.00 C ATOM 259 CG LEU A 18 9.126 11.084 4.283 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.915 12.550 4.643 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.584 10.297 5.501 1.00 0.00 C ATOM 0 H LEU A 18 5.813 9.267 2.952 1.00 0.00 H new ATOM 0 HA LEU A 18 7.184 9.359 5.402 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.150 9.580 3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.428 11.171 2.975 1.00 0.00 H new ATOM 0 HG LEU A 18 9.906 11.040 3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.834 12.957 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.649 13.110 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.111 12.633 5.375 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.483 10.755 5.913 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.796 10.302 6.255 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.801 9.269 5.210 1.00 0.00 H new ATOM 273 N PRO A 19 5.371 12.130 4.812 1.00 0.00 N ATOM 274 CA PRO A 19 4.793 13.298 5.495 1.00 0.00 C ATOM 275 C PRO A 19 3.700 12.931 6.501 1.00 0.00 C ATOM 276 O PRO A 19 3.164 13.805 7.184 1.00 0.00 O ATOM 277 CB PRO A 19 4.194 14.144 4.358 1.00 0.00 C ATOM 278 CG PRO A 19 4.726 13.556 3.096 1.00 0.00 C ATOM 279 CD PRO A 19 4.975 12.107 3.392 1.00 0.00 C ATOM 0 HA PRO A 19 5.554 13.816 6.079 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.105 14.111 4.377 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.483 15.191 4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.013 13.671 2.280 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.645 14.056 2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.083 11.502 3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.760 11.694 2.759 1.00 0.00 H new ATOM 287 N GLY A 20 3.378 11.648 6.593 1.00 0.00 N ATOM 288 CA GLY A 20 2.334 11.210 7.498 1.00 0.00 C ATOM 289 C GLY A 20 0.992 11.094 6.811 1.00 0.00 C ATOM 290 O GLY A 20 -0.057 11.231 7.443 1.00 0.00 O ATOM 0 H GLY A 20 3.821 10.902 6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.607 10.244 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.256 11.913 8.327 1.00 0.00 H new ATOM 294 N THR A 21 1.029 10.855 5.509 1.00 0.00 N ATOM 295 CA THR A 21 -0.176 10.675 4.723 1.00 0.00 C ATOM 296 C THR A 21 -0.826 9.327 5.042 1.00 0.00 C ATOM 297 O THR A 21 -0.151 8.298 5.051 1.00 0.00 O ATOM 298 CB THR A 21 0.159 10.744 3.223 1.00 0.00 C ATOM 299 OG1 THR A 21 1.065 11.832 2.983 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.099 10.932 2.386 1.00 0.00 C ATOM 0 H THR A 21 1.893 10.781 4.972 1.00 0.00 H new ATOM 0 HA THR A 21 -0.875 11.473 4.974 1.00 0.00 H new ATOM 0 HB THR A 21 0.624 9.802 2.932 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.898 11.486 2.600 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.830 10.977 1.331 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.776 10.094 2.553 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.593 11.860 2.675 1.00 0.00 H new ATOM 308 N PRO A 22 -2.140 9.320 5.333 1.00 0.00 N ATOM 309 CA PRO A 22 -2.886 8.088 5.616 1.00 0.00 C ATOM 310 C PRO A 22 -2.673 7.026 4.541 1.00 0.00 C ATOM 311 O PRO A 22 -2.564 7.344 3.350 1.00 0.00 O ATOM 312 CB PRO A 22 -4.339 8.553 5.634 1.00 0.00 C ATOM 313 CG PRO A 22 -4.268 9.985 6.029 1.00 0.00 C ATOM 314 CD PRO A 22 -3.001 10.515 5.418 1.00 0.00 C ATOM 0 HA PRO A 22 -2.566 7.617 6.546 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.806 8.434 4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.932 7.975 6.343 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.137 10.534 5.666 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.254 10.091 7.114 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.180 10.952 4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.551 11.292 6.036 1.00 0.00 H new ATOM 322 N GLU A 23 -2.627 5.765 4.957 1.00 0.00 N ATOM 323 CA GLU A 23 -2.271 4.680 4.053 1.00 0.00 C ATOM 324 C GLU A 23 -3.280 4.537 2.915 1.00 0.00 C ATOM 325 O GLU A 23 -2.905 4.227 1.787 1.00 0.00 O ATOM 326 CB GLU A 23 -2.134 3.351 4.810 1.00 0.00 C ATOM 327 CG GLU A 23 -3.426 2.834 5.422 1.00 0.00 C ATOM 328 CD GLU A 23 -3.231 1.521 6.144 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.203 0.469 5.478 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.101 1.538 7.387 1.00 0.00 O ATOM 0 H GLU A 23 -2.831 5.471 5.912 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.305 4.934 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.744 2.597 4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.396 3.474 5.603 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.818 3.575 6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.172 2.708 4.638 1.00 0.00 H new ATOM 337 N ALA A 24 -4.554 4.786 3.206 1.00 0.00 N ATOM 338 CA ALA A 24 -5.607 4.657 2.202 1.00 0.00 C ATOM 339 C ALA A 24 -5.425 5.680 1.085 1.00 0.00 C ATOM 340 O ALA A 24 -5.628 5.375 -0.095 1.00 0.00 O ATOM 341 CB ALA A 24 -6.974 4.811 2.849 1.00 0.00 C ATOM 0 H ALA A 24 -4.882 5.078 4.127 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.539 3.662 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.749 4.713 2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.107 4.038 3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.047 5.793 3.317 1.00 0.00 H new ATOM 347 N LEU A 25 -5.038 6.890 1.469 1.00 0.00 N ATOM 348 CA LEU A 25 -4.789 7.960 0.519 1.00 0.00 C ATOM 349 C LEU A 25 -3.656 7.568 -0.427 1.00 0.00 C ATOM 350 O LEU A 25 -3.792 7.659 -1.648 1.00 0.00 O ATOM 351 CB LEU A 25 -4.438 9.249 1.273 1.00 0.00 C ATOM 352 CG LEU A 25 -4.887 10.547 0.603 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.721 11.717 1.557 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.111 10.805 -0.680 1.00 0.00 C ATOM 0 H LEU A 25 -4.889 7.154 2.443 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.688 8.132 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.884 9.201 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.357 9.286 1.410 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.941 10.442 0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.045 12.635 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.326 11.549 2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.673 11.808 1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.454 11.736 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.048 10.883 -0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.274 9.982 -1.376 1.00 0.00 H new ATOM 366 N CYS A 26 -2.546 7.111 0.142 1.00 0.00 N ATOM 367 CA CYS A 26 -1.388 6.718 -0.655 1.00 0.00 C ATOM 368 C CYS A 26 -1.658 5.453 -1.457 1.00 0.00 C ATOM 369 O CYS A 26 -1.126 5.287 -2.552 1.00 0.00 O ATOM 370 CB CYS A 26 -0.159 6.524 0.227 1.00 0.00 C ATOM 371 SG CYS A 26 0.491 8.069 0.925 1.00 0.00 S ATOM 0 H CYS A 26 -2.423 7.003 1.149 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.194 7.528 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.411 5.846 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.624 6.042 -0.358 1.00 0.00 H new ATOM 376 N ALA A 27 -2.488 4.568 -0.917 1.00 0.00 N ATOM 377 CA ALA A 27 -2.859 3.338 -1.610 1.00 0.00 C ATOM 378 C ALA A 27 -3.449 3.646 -2.980 1.00 0.00 C ATOM 379 O ALA A 27 -3.022 3.087 -3.992 1.00 0.00 O ATOM 380 CB ALA A 27 -3.852 2.543 -0.780 1.00 0.00 C ATOM 0 H ALA A 27 -2.918 4.679 0.001 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.958 2.741 -1.749 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.119 1.629 -1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.402 2.288 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.748 3.141 -0.613 1.00 0.00 H new ATOM 386 N THR A 28 -4.404 4.563 -3.005 1.00 0.00 N ATOM 387 CA THR A 28 -5.072 4.952 -4.240 1.00 0.00 C ATOM 388 C THR A 28 -4.106 5.674 -5.185 1.00 0.00 C ATOM 389 O THR A 28 -4.275 5.656 -6.404 1.00 0.00 O ATOM 390 CB THR A 28 -6.277 5.867 -3.933 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.081 5.281 -2.895 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.134 6.087 -5.171 1.00 0.00 C ATOM 0 H THR A 28 -4.737 5.056 -2.177 1.00 0.00 H new ATOM 0 HA THR A 28 -5.424 4.044 -4.730 1.00 0.00 H new ATOM 0 HB THR A 28 -5.891 6.832 -3.605 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.650 5.425 -2.027 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.974 6.735 -4.922 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.533 6.555 -5.951 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.509 5.128 -5.529 1.00 0.00 H new ATOM 400 N TYR A 29 -3.074 6.282 -4.612 1.00 0.00 N ATOM 401 CA TYR A 29 -2.111 7.058 -5.385 1.00 0.00 C ATOM 402 C TYR A 29 -1.013 6.163 -5.956 1.00 0.00 C ATOM 403 O TYR A 29 -0.246 6.579 -6.825 1.00 0.00 O ATOM 404 CB TYR A 29 -1.479 8.126 -4.493 1.00 0.00 C ATOM 405 CG TYR A 29 -1.448 9.505 -5.112 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.409 9.894 -5.948 1.00 0.00 C ATOM 407 CD2 TYR A 29 -2.460 10.421 -4.855 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.382 11.159 -6.509 1.00 0.00 C ATOM 409 CE2 TYR A 29 -2.439 11.685 -5.412 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.399 12.049 -6.238 1.00 0.00 C ATOM 411 OH TYR A 29 -1.372 13.309 -6.794 1.00 0.00 O ATOM 0 H TYR A 29 -2.882 6.252 -3.611 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.640 7.528 -6.214 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.030 8.173 -3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.460 7.825 -4.250 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.389 9.199 -6.163 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.278 10.140 -4.208 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.433 11.448 -7.157 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.234 12.384 -5.201 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.162 13.811 -6.504 1.00 0.00 H new ATOM 421 N THR A 30 -0.935 4.938 -5.457 1.00 0.00 N ATOM 422 CA THR A 30 0.127 4.030 -5.853 1.00 0.00 C ATOM 423 C THR A 30 -0.419 2.821 -6.620 1.00 0.00 C ATOM 424 O THR A 30 0.275 2.236 -7.451 1.00 0.00 O ATOM 425 CB THR A 30 0.913 3.549 -4.618 1.00 0.00 C ATOM 426 OG1 THR A 30 1.182 4.663 -3.751 1.00 0.00 O ATOM 427 CG2 THR A 30 2.225 2.906 -5.030 1.00 0.00 C ATOM 0 H THR A 30 -1.593 4.552 -4.780 1.00 0.00 H new ATOM 0 HA THR A 30 0.795 4.580 -6.516 1.00 0.00 H new ATOM 0 HB THR A 30 0.309 2.808 -4.094 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.439 4.775 -3.122 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.762 2.574 -4.142 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.024 2.049 -5.674 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.832 3.632 -5.571 1.00 0.00 H new ATOM 435 N GLY A 31 -1.663 2.452 -6.342 1.00 0.00 N ATOM 436 CA GLY A 31 -2.260 1.308 -7.006 1.00 0.00 C ATOM 437 C GLY A 31 -2.403 0.119 -6.078 1.00 0.00 C ATOM 438 O GLY A 31 -2.544 -1.019 -6.526 1.00 0.00 O ATOM 0 H GLY A 31 -2.269 2.923 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.241 1.585 -7.393 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.648 1.027 -7.863 1.00 0.00 H new ATOM 442 N CYS A 32 -2.358 0.384 -4.782 1.00 0.00 N ATOM 443 CA CYS A 32 -2.513 -0.657 -3.781 1.00 0.00 C ATOM 444 C CYS A 32 -3.984 -0.775 -3.389 1.00 0.00 C ATOM 445 O CYS A 32 -4.753 0.171 -3.568 1.00 0.00 O ATOM 446 CB CYS A 32 -1.656 -0.336 -2.555 1.00 0.00 C ATOM 447 SG CYS A 32 0.097 0.005 -2.944 1.00 0.00 S ATOM 0 H CYS A 32 -2.214 1.318 -4.398 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.181 -1.609 -4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.079 0.529 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.707 -1.173 -1.859 1.00 0.00 H new ATOM 452 N ILE A 33 -4.378 -1.920 -2.850 1.00 0.00 N ATOM 453 CA ILE A 33 -5.775 -2.147 -2.504 1.00 0.00 C ATOM 454 C ILE A 33 -6.009 -1.892 -1.024 1.00 0.00 C ATOM 455 O ILE A 33 -5.088 -1.992 -0.210 1.00 0.00 O ATOM 456 CB ILE A 33 -6.237 -3.581 -2.848 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.442 -4.618 -2.045 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.095 -3.832 -4.343 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.972 -6.030 -2.184 1.00 0.00 C ATOM 0 H ILE A 33 -3.756 -2.701 -2.644 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.361 -1.447 -3.099 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.288 -3.681 -2.576 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.402 -4.596 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.454 -4.337 -0.992 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.423 -4.845 -4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.709 -3.117 -4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.051 -3.713 -4.634 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.361 -6.708 -1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.003 -6.068 -1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.934 -6.331 -3.231 1.00 0.00 H new ATOM 471 N ILE A 34 -7.241 -1.558 -0.680 1.00 0.00 N ATOM 472 CA ILE A 34 -7.588 -1.238 0.694 1.00 0.00 C ATOM 473 C ILE A 34 -8.569 -2.263 1.239 1.00 0.00 C ATOM 474 O ILE A 34 -9.716 -2.330 0.800 1.00 0.00 O ATOM 475 CB ILE A 34 -8.219 0.168 0.801 1.00 0.00 C ATOM 476 CG1 ILE A 34 -7.278 1.212 0.199 1.00 0.00 C ATOM 477 CG2 ILE A 34 -8.534 0.509 2.255 1.00 0.00 C ATOM 478 CD1 ILE A 34 -7.912 2.575 0.027 1.00 0.00 C ATOM 0 H ILE A 34 -8.020 -1.501 -1.336 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.668 -1.255 1.278 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.154 0.172 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.400 1.308 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.930 0.858 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.978 1.503 2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.235 -0.223 2.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.615 0.490 2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.185 3.263 -0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.774 2.495 -0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.235 2.951 0.998 1.00 0.00 H new ATOM 490 N ILE A 35 -8.111 -3.074 2.176 1.00 0.00 N ATOM 491 CA ILE A 35 -8.977 -4.055 2.807 1.00 0.00 C ATOM 492 C ILE A 35 -9.167 -3.717 4.280 1.00 0.00 C ATOM 493 O ILE A 35 -8.264 -3.174 4.923 1.00 0.00 O ATOM 494 CB ILE A 35 -8.427 -5.495 2.672 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.061 -5.627 3.349 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.338 -5.883 1.203 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.539 -7.048 3.389 1.00 0.00 C ATOM 0 H ILE A 35 -7.149 -3.073 2.516 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.936 -4.016 2.290 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.115 -6.175 3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.342 -4.999 2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.131 -5.246 4.368 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.950 -6.898 1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.330 -5.835 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.671 -5.195 0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.567 -7.065 3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.238 -7.677 3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.436 -7.426 2.372 1.00 0.00 H new ATOM 509 N PRO A 36 -10.351 -4.025 4.831 1.00 0.00 N ATOM 510 CA PRO A 36 -10.663 -3.774 6.239 1.00 0.00 C ATOM 511 C PRO A 36 -10.096 -4.858 7.155 1.00 0.00 C ATOM 512 O PRO A 36 -10.603 -5.094 8.253 1.00 0.00 O ATOM 513 CB PRO A 36 -12.191 -3.793 6.255 1.00 0.00 C ATOM 514 CG PRO A 36 -12.567 -4.739 5.169 1.00 0.00 C ATOM 515 CD PRO A 36 -11.494 -4.634 4.116 1.00 0.00 C ATOM 0 HA PRO A 36 -10.230 -2.843 6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.573 -4.126 7.220 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.602 -2.799 6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.638 -5.758 5.550 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.543 -4.485 4.755 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.236 -5.612 3.710 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.816 -4.016 3.278 1.00 0.00 H new ATOM 523 N GLY A 37 -9.037 -5.505 6.689 1.00 0.00 N ATOM 524 CA GLY A 37 -8.394 -6.547 7.456 1.00 0.00 C ATOM 525 C GLY A 37 -7.078 -6.083 8.044 1.00 0.00 C ATOM 526 O GLY A 37 -6.468 -5.134 7.540 1.00 0.00 O ATOM 0 H GLY A 37 -8.609 -5.322 5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.057 -6.869 8.259 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.221 -7.414 6.818 1.00 0.00 H new ATOM 530 N ALA A 38 -6.643 -6.750 9.103 1.00 0.00 N ATOM 531 CA ALA A 38 -5.420 -6.383 9.799 1.00 0.00 C ATOM 532 C ALA A 38 -4.178 -6.711 8.974 1.00 0.00 C ATOM 533 O ALA A 38 -3.247 -5.908 8.900 1.00 0.00 O ATOM 534 CB ALA A 38 -5.356 -7.081 11.149 1.00 0.00 C ATOM 0 H ALA A 38 -7.125 -7.556 9.502 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.437 -5.304 9.952 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.436 -6.799 11.661 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.213 -6.784 11.753 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.373 -8.161 11.001 1.00 0.00 H new ATOM 540 N THR A 39 -4.158 -7.881 8.354 1.00 0.00 N ATOM 541 CA THR A 39 -2.990 -8.311 7.601 1.00 0.00 C ATOM 542 C THR A 39 -3.351 -8.636 6.152 1.00 0.00 C ATOM 543 O THR A 39 -4.525 -8.797 5.811 1.00 0.00 O ATOM 544 CB THR A 39 -2.329 -9.536 8.272 1.00 0.00 C ATOM 545 OG1 THR A 39 -1.052 -9.796 7.681 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.202 -10.775 8.147 1.00 0.00 C ATOM 0 H THR A 39 -4.932 -8.546 8.357 1.00 0.00 H new ATOM 0 HA THR A 39 -2.279 -7.485 7.597 1.00 0.00 H new ATOM 0 HB THR A 39 -2.205 -9.304 9.330 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.643 -10.573 8.116 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.708 -11.618 8.629 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.163 -10.593 8.629 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.362 -11.003 7.093 1.00 0.00 H new ATOM 554 N CYS A 40 -2.333 -8.720 5.306 1.00 0.00 N ATOM 555 CA CYS A 40 -2.518 -9.043 3.901 1.00 0.00 C ATOM 556 C CYS A 40 -2.180 -10.511 3.645 1.00 0.00 C ATOM 557 O CYS A 40 -1.319 -11.079 4.322 1.00 0.00 O ATOM 558 CB CYS A 40 -1.635 -8.146 3.029 1.00 0.00 C ATOM 559 SG CYS A 40 -2.040 -6.371 3.121 1.00 0.00 S ATOM 0 H CYS A 40 -1.361 -8.567 5.574 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.563 -8.871 3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.595 -8.284 3.324 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.719 -8.472 1.992 1.00 0.00 H new ATOM 564 N PRO A 41 -2.857 -11.141 2.665 1.00 0.00 N ATOM 565 CA PRO A 41 -2.628 -12.546 2.302 1.00 0.00 C ATOM 566 C PRO A 41 -1.187 -12.819 1.884 1.00 0.00 C ATOM 567 O PRO A 41 -0.541 -11.969 1.263 1.00 0.00 O ATOM 568 CB PRO A 41 -3.566 -12.778 1.110 1.00 0.00 C ATOM 569 CG PRO A 41 -3.924 -11.416 0.624 1.00 0.00 C ATOM 570 CD PRO A 41 -3.909 -10.533 1.834 1.00 0.00 C ATOM 0 HA PRO A 41 -2.815 -13.206 3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.074 -13.358 0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.454 -13.335 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.211 -11.068 -0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.906 -11.415 0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.676 -9.499 1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.873 -10.526 2.342 1.00 0.00 H new ATOM 578 N GLY A 42 -0.705 -14.018 2.203 1.00 0.00 N ATOM 579 CA GLY A 42 0.667 -14.398 1.895 1.00 0.00 C ATOM 580 C GLY A 42 0.881 -14.683 0.421 1.00 0.00 C ATOM 581 O GLY A 42 1.232 -15.798 0.035 1.00 0.00 O ATOM 0 H GLY A 42 -1.247 -14.742 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.339 -13.599 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.933 -15.283 2.474 1.00 0.00 H new ATOM 585 N ASP A 43 0.662 -13.663 -0.385 1.00 0.00 N ATOM 586 CA ASP A 43 0.811 -13.741 -1.836 1.00 0.00 C ATOM 587 C ASP A 43 0.720 -12.343 -2.421 1.00 0.00 C ATOM 588 O ASP A 43 1.376 -12.014 -3.409 1.00 0.00 O ATOM 589 CB ASP A 43 -0.277 -14.635 -2.443 1.00 0.00 C ATOM 590 CG ASP A 43 -0.187 -14.750 -3.954 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.774 -15.371 -4.455 1.00 0.00 O ATOM 592 OD2 ASP A 43 -1.096 -14.243 -4.644 1.00 0.00 O ATOM 0 H ASP A 43 0.372 -12.743 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 43 1.782 -14.177 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.205 -15.631 -2.005 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.256 -14.238 -2.174 1.00 0.00 H new ATOM 597 N TYR A 44 -0.094 -11.517 -1.780 1.00 0.00 N ATOM 598 CA TYR A 44 -0.270 -10.135 -2.196 1.00 0.00 C ATOM 599 C TYR A 44 0.216 -9.202 -1.088 1.00 0.00 C ATOM 600 O TYR A 44 -0.049 -8.000 -1.095 1.00 0.00 O ATOM 601 CB TYR A 44 -1.749 -9.879 -2.522 1.00 0.00 C ATOM 602 CG TYR A 44 -1.995 -8.680 -3.411 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.772 -8.751 -4.781 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.462 -7.484 -2.886 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.006 -7.664 -5.599 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.696 -6.392 -3.698 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.467 -6.486 -5.054 1.00 0.00 C ATOM 608 OH TYR A 44 -2.704 -5.400 -5.864 1.00 0.00 O ATOM 0 H TYR A 44 -0.646 -11.783 -0.965 1.00 0.00 H new ATOM 0 HA TYR A 44 0.318 -9.941 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.160 -10.765 -3.006 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.296 -9.742 -1.589 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.410 -9.672 -5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.646 -7.406 -1.825 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.828 -7.737 -6.662 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.057 -5.468 -3.272 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.027 -4.651 -5.321 1.00 0.00 H new ATOM 618 N ALA A 45 0.945 -9.767 -0.133 1.00 0.00 N ATOM 619 CA ALA A 45 1.467 -8.993 0.980 1.00 0.00 C ATOM 620 C ALA A 45 2.843 -8.438 0.652 1.00 0.00 C ATOM 621 O ALA A 45 3.863 -9.071 0.925 1.00 0.00 O ATOM 622 CB ALA A 45 1.524 -9.837 2.245 1.00 0.00 C ATOM 0 H ALA A 45 1.186 -10.758 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 45 0.791 -8.156 1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.918 -9.237 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.522 -10.183 2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.173 -10.697 2.080 1.00 0.00 H new ATOM 628 N ASN A 46 2.860 -7.270 0.037 1.00 0.00 N ATOM 629 CA ASN A 46 4.103 -6.592 -0.289 1.00 0.00 C ATOM 630 C ASN A 46 4.049 -5.170 0.234 1.00 0.00 C ATOM 631 O ASN A 46 4.858 -4.832 1.122 1.00 0.00 O ATOM 632 CB ASN A 46 4.356 -6.588 -1.802 1.00 0.00 C ATOM 633 CG ASN A 46 4.542 -7.981 -2.373 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.653 -8.514 -2.402 1.00 0.00 O ATOM 635 ND2 ASN A 46 3.459 -8.574 -2.849 1.00 0.00 N ATOM 636 OXT ASN A 46 3.164 -4.410 -0.209 1.00 0.00 O ATOM 0 H ASN A 46 2.020 -6.767 -0.249 1.00 0.00 H new ATOM 0 HA ASN A 46 4.926 -7.129 0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.518 -6.104 -2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.243 -5.992 -2.015 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.526 -9.506 -3.258 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.557 -8.099 -2.806 1.00 0.00 H new TER 643 ASN A 46