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+ 159:sc= 1.39 (180deg=1.18) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0587 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0599 USER MOD Single : A 11 SER OG : rot 75:sc= 0.187 USER MOD Single : A 12 ASN : amide:sc= 1.13 K(o=1.1,f=-0.0012) USER MOD Single : A 14 ASN : amide:sc= -1.12 K(o=-1.1,f=-0.038) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 78:sc= 0.27 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.503 USER MOD Single : A 46 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.610 -3.049 7.307 1.00 0.00 N ATOM 2 CA THR A 1 -5.305 -3.641 6.948 1.00 0.00 C ATOM 3 C THR A 1 -4.866 -3.164 5.565 1.00 0.00 C ATOM 4 O THR A 1 -5.619 -3.274 4.595 1.00 0.00 O ATOM 5 CB THR A 1 -5.385 -5.179 6.947 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.155 -5.629 8.072 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.994 -5.793 7.001 1.00 0.00 C ATOM 0 H1 THR A 1 -7.061 -3.625 8.046 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.467 -2.082 7.661 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.222 -3.023 6.467 1.00 0.00 H new ATOM 0 HA THR A 1 -4.577 -3.320 7.693 1.00 0.00 H new ATOM 0 HB THR A 1 -5.869 -5.496 6.023 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.204 -6.608 8.065 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.076 -6.880 6.999 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.420 -5.471 6.132 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.488 -5.469 7.910 1.00 0.00 H new ATOM 17 N THR A 2 -3.664 -2.622 5.475 1.00 0.00 N ATOM 18 CA THR A 2 -3.116 -2.190 4.202 1.00 0.00 C ATOM 19 C THR A 2 -1.953 -3.087 3.805 1.00 0.00 C ATOM 20 O THR A 2 -0.960 -3.180 4.523 1.00 0.00 O ATOM 21 CB THR A 2 -2.621 -0.741 4.272 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.629 0.092 4.853 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.264 -0.214 2.894 1.00 0.00 C ATOM 0 H THR A 2 -3.047 -2.470 6.273 1.00 0.00 H new ATOM 0 HA THR A 2 -3.912 -2.255 3.460 1.00 0.00 H new ATOM 0 HB THR A 2 -1.724 -0.723 4.892 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.305 1.016 4.896 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.916 0.816 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.475 -0.830 2.462 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.144 -0.249 2.252 1.00 0.00 H new ATOM 31 N CYS A 3 -2.086 -3.740 2.672 1.00 0.00 N ATOM 32 CA CYS A 3 -1.069 -4.669 2.205 1.00 0.00 C ATOM 33 C CYS A 3 -0.583 -4.248 0.826 1.00 0.00 C ATOM 34 O CYS A 3 -1.380 -3.825 -0.017 1.00 0.00 O ATOM 35 CB CYS A 3 -1.624 -6.100 2.200 1.00 0.00 C ATOM 36 SG CYS A 3 -2.260 -6.620 3.834 1.00 0.00 S ATOM 0 H CYS A 3 -2.890 -3.647 2.051 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.215 -4.650 2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.425 -6.171 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.839 -6.788 1.885 1.00 0.00 H new ATOM 41 N CYS A 4 0.724 -4.319 0.618 1.00 0.00 N ATOM 42 CA CYS A 4 1.330 -3.850 -0.622 1.00 0.00 C ATOM 43 C CYS A 4 2.067 -4.985 -1.334 1.00 0.00 C ATOM 44 O CYS A 4 2.126 -6.109 -0.825 1.00 0.00 O ATOM 45 CB CYS A 4 2.306 -2.697 -0.323 1.00 0.00 C ATOM 46 SG CYS A 4 1.546 -1.242 0.470 1.00 0.00 S ATOM 0 H CYS A 4 1.388 -4.698 1.294 1.00 0.00 H new ATOM 0 HA CYS A 4 0.537 -3.493 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.102 -3.071 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.773 -2.383 -1.257 1.00 0.00 H new ATOM 51 N PRO A 5 2.594 -4.721 -2.552 1.00 0.00 N ATOM 52 CA PRO A 5 3.557 -5.615 -3.216 1.00 0.00 C ATOM 53 C PRO A 5 4.837 -5.779 -2.384 1.00 0.00 C ATOM 54 O PRO A 5 4.803 -5.673 -1.164 1.00 0.00 O ATOM 55 CB PRO A 5 3.865 -4.897 -4.538 1.00 0.00 C ATOM 56 CG PRO A 5 2.718 -3.975 -4.764 1.00 0.00 C ATOM 57 CD PRO A 5 2.246 -3.564 -3.400 1.00 0.00 C ATOM 0 HA PRO A 5 3.162 -6.622 -3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.804 -4.348 -4.477 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.964 -5.609 -5.358 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.023 -3.108 -5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.922 -4.471 -5.320 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.742 -2.654 -3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.174 -3.366 -3.389 1.00 0.00 H new ATOM 65 N SER A 6 5.969 -6.019 -3.045 1.00 0.00 N ATOM 66 CA SER A 6 7.240 -6.229 -2.348 1.00 0.00 C ATOM 67 C SER A 6 7.550 -5.073 -1.385 1.00 0.00 C ATOM 68 O SER A 6 6.962 -3.992 -1.473 1.00 0.00 O ATOM 69 CB SER A 6 8.375 -6.393 -3.366 1.00 0.00 C ATOM 70 OG SER A 6 9.608 -6.701 -2.732 1.00 0.00 O ATOM 0 H SER A 6 6.033 -6.073 -4.062 1.00 0.00 H new ATOM 0 HA SER A 6 7.154 -7.140 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.120 -7.185 -4.071 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.482 -5.475 -3.943 1.00 0.00 H new ATOM 0 HG SER A 6 10.309 -6.800 -3.410 1.00 0.00 H new ATOM 76 N ILE A 7 8.491 -5.312 -0.476 1.00 0.00 N ATOM 77 CA ILE A 7 8.848 -4.347 0.567 1.00 0.00 C ATOM 78 C ILE A 7 9.220 -2.987 -0.027 1.00 0.00 C ATOM 79 O ILE A 7 9.017 -1.946 0.600 1.00 0.00 O ATOM 80 CB ILE A 7 10.035 -4.860 1.412 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.730 -6.264 1.939 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.331 -3.903 2.562 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.857 -6.878 2.742 1.00 0.00 C ATOM 0 H ILE A 7 9.029 -6.178 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 7 7.969 -4.230 1.200 1.00 0.00 H new ATOM 0 HB ILE A 7 10.922 -4.908 0.780 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.836 -6.221 2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.501 -6.916 1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.170 -4.283 3.145 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.582 -2.920 2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.453 -3.821 3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.564 -7.872 3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.748 -6.955 2.119 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.072 -6.250 3.606 1.00 0.00 H new ATOM 95 N VAL A 8 9.751 -3.005 -1.246 1.00 0.00 N ATOM 96 CA VAL A 8 10.167 -1.781 -1.922 1.00 0.00 C ATOM 97 C VAL A 8 8.959 -0.879 -2.167 1.00 0.00 C ATOM 98 O VAL A 8 9.035 0.345 -2.021 1.00 0.00 O ATOM 99 CB VAL A 8 10.870 -2.087 -3.266 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.420 -0.813 -3.896 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.978 -3.111 -3.066 1.00 0.00 C ATOM 0 H VAL A 8 9.904 -3.856 -1.787 1.00 0.00 H new ATOM 0 HA VAL A 8 10.879 -1.270 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 8 10.131 -2.507 -3.949 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.909 -1.055 -4.839 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.603 -0.116 -4.080 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.142 -0.355 -3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.462 -3.315 -4.021 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.713 -2.719 -2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.554 -4.034 -2.670 1.00 0.00 H new ATOM 111 N ALA A 9 7.837 -1.501 -2.514 1.00 0.00 N ATOM 112 CA ALA A 9 6.587 -0.785 -2.729 1.00 0.00 C ATOM 113 C ALA A 9 6.123 -0.131 -1.437 1.00 0.00 C ATOM 114 O ALA A 9 5.673 1.015 -1.438 1.00 0.00 O ATOM 115 CB ALA A 9 5.516 -1.725 -3.269 1.00 0.00 C ATOM 0 H ALA A 9 7.769 -2.509 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 9 6.759 -0.004 -3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.590 -1.171 -3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.848 -2.148 -4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.343 -2.529 -2.554 1.00 0.00 H new ATOM 121 N ARG A 10 6.248 -0.864 -0.334 1.00 0.00 N ATOM 122 CA ARG A 10 5.924 -0.326 0.984 1.00 0.00 C ATOM 123 C ARG A 10 6.721 0.950 1.258 1.00 0.00 C ATOM 124 O ARG A 10 6.168 1.958 1.711 1.00 0.00 O ATOM 125 CB ARG A 10 6.229 -1.357 2.071 1.00 0.00 C ATOM 126 CG ARG A 10 6.110 -0.794 3.479 1.00 0.00 C ATOM 127 CD ARG A 10 6.656 -1.750 4.528 1.00 0.00 C ATOM 128 NE ARG A 10 5.846 -2.959 4.662 1.00 0.00 N ATOM 129 CZ ARG A 10 5.565 -3.551 5.825 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.980 -3.026 6.972 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.848 -4.666 5.832 1.00 0.00 N ATOM 0 H ARG A 10 6.571 -1.831 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 10 4.860 -0.091 0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.547 -2.200 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.238 -1.743 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.648 0.152 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.064 -0.579 3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.677 -2.028 4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.703 -1.240 5.490 1.00 0.00 H new ATOM 0 HE ARG A 10 5.471 -3.378 3.811 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.520 -2.161 6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.759 -3.488 7.854 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.516 -5.064 4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.628 -5.126 6.716 1.00 0.00 H new ATOM 145 N SER A 11 8.019 0.891 0.981 1.00 0.00 N ATOM 146 CA SER A 11 8.906 2.030 1.179 1.00 0.00 C ATOM 147 C SER A 11 8.450 3.230 0.353 1.00 0.00 C ATOM 148 O SER A 11 8.352 4.346 0.863 1.00 0.00 O ATOM 149 CB SER A 11 10.336 1.641 0.802 1.00 0.00 C ATOM 150 OG SER A 11 10.735 0.470 1.494 1.00 0.00 O ATOM 0 H SER A 11 8.482 0.059 0.616 1.00 0.00 H new ATOM 0 HA SER A 11 8.874 2.315 2.231 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.401 1.474 -0.273 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.016 2.459 1.040 1.00 0.00 H new ATOM 0 HG SER A 11 10.299 -0.311 1.094 1.00 0.00 H new ATOM 156 N ASN A 12 8.142 2.991 -0.914 1.00 0.00 N ATOM 157 CA ASN A 12 7.726 4.064 -1.809 1.00 0.00 C ATOM 158 C ASN A 12 6.364 4.626 -1.410 1.00 0.00 C ATOM 159 O ASN A 12 6.074 5.798 -1.650 1.00 0.00 O ATOM 160 CB ASN A 12 7.693 3.576 -3.256 1.00 0.00 C ATOM 161 CG ASN A 12 9.073 3.528 -3.882 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.529 4.508 -4.466 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.746 2.395 -3.769 1.00 0.00 N ATOM 0 H ASN A 12 8.172 2.067 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 12 8.459 4.866 -1.725 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.246 2.582 -3.291 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.053 4.234 -3.844 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.678 2.313 -4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.333 1.603 -3.276 1.00 0.00 H new ATOM 170 N PHE A 13 5.544 3.786 -0.793 1.00 0.00 N ATOM 171 CA PHE A 13 4.211 4.182 -0.354 1.00 0.00 C ATOM 172 C PHE A 13 4.271 5.293 0.701 1.00 0.00 C ATOM 173 O PHE A 13 3.661 6.349 0.527 1.00 0.00 O ATOM 174 CB PHE A 13 3.457 2.961 0.185 1.00 0.00 C ATOM 175 CG PHE A 13 2.111 3.279 0.767 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.054 3.630 -0.053 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.905 3.228 2.136 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.183 3.928 0.480 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.668 3.522 2.676 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.378 3.874 1.845 1.00 0.00 C ATOM 0 H PHE A 13 5.781 2.816 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 13 3.674 4.582 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.330 2.240 -0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.067 2.479 0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.199 3.671 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.721 2.955 2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.999 4.204 -0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.519 3.477 3.745 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.346 4.106 2.263 1.00 0.00 H new ATOM 190 N ASN A 14 5.018 5.068 1.781 1.00 0.00 N ATOM 191 CA ASN A 14 5.058 6.027 2.890 1.00 0.00 C ATOM 192 C ASN A 14 5.847 7.280 2.510 1.00 0.00 C ATOM 193 O ASN A 14 5.526 8.383 2.956 1.00 0.00 O ATOM 194 CB ASN A 14 5.636 5.397 4.164 1.00 0.00 C ATOM 195 CG ASN A 14 7.070 4.948 4.008 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.007 5.715 4.228 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.250 3.694 3.638 1.00 0.00 N ATOM 0 H ASN A 14 5.599 4.240 1.914 1.00 0.00 H new ATOM 0 HA ASN A 14 4.028 6.318 3.097 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.575 6.119 4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.023 4.542 4.449 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.195 3.326 3.524 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.444 3.092 3.466 1.00 0.00 H new ATOM 204 N VAL A 15 6.868 7.113 1.673 1.00 0.00 N ATOM 205 CA VAL A 15 7.656 8.248 1.197 1.00 0.00 C ATOM 206 C VAL A 15 6.837 9.107 0.231 1.00 0.00 C ATOM 207 O VAL A 15 7.084 10.301 0.078 1.00 0.00 O ATOM 208 CB VAL A 15 8.963 7.784 0.510 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.740 8.968 -0.059 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.823 6.997 1.492 1.00 0.00 C ATOM 0 H VAL A 15 7.168 6.208 1.312 1.00 0.00 H new ATOM 0 HA VAL A 15 7.923 8.847 2.068 1.00 0.00 H new ATOM 0 HB VAL A 15 8.697 7.133 -0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.653 8.609 -0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.126 9.486 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.997 9.656 0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.740 6.676 0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.073 7.629 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.272 6.122 1.838 1.00 0.00 H new ATOM 220 N CYS A 16 5.849 8.493 -0.403 1.00 0.00 N ATOM 221 CA CYS A 16 4.968 9.207 -1.323 1.00 0.00 C ATOM 222 C CYS A 16 4.109 10.238 -0.585 1.00 0.00 C ATOM 223 O CYS A 16 3.863 11.327 -1.096 1.00 0.00 O ATOM 224 CB CYS A 16 4.078 8.213 -2.076 1.00 0.00 C ATOM 225 SG CYS A 16 2.826 8.988 -3.147 1.00 0.00 S ATOM 0 H CYS A 16 5.635 7.501 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 16 5.590 9.744 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.710 7.567 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.574 7.574 -1.351 1.00 0.00 H new ATOM 230 N ARG A 17 3.677 9.904 0.627 1.00 0.00 N ATOM 231 CA ARG A 17 2.833 10.802 1.412 1.00 0.00 C ATOM 232 C ARG A 17 3.683 11.845 2.143 1.00 0.00 C ATOM 233 O ARG A 17 3.163 12.802 2.721 1.00 0.00 O ATOM 234 CB ARG A 17 1.984 9.996 2.407 1.00 0.00 C ATOM 235 CG ARG A 17 1.099 10.855 3.302 1.00 0.00 C ATOM 236 CD ARG A 17 0.152 10.022 4.154 1.00 0.00 C ATOM 237 NE ARG A 17 -0.362 10.791 5.295 1.00 0.00 N ATOM 238 CZ ARG A 17 -1.443 10.465 6.014 1.00 0.00 C ATOM 239 NH1 ARG A 17 -2.079 9.319 5.816 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.849 11.272 6.981 1.00 0.00 N ATOM 0 H ARG A 17 3.896 9.020 1.087 1.00 0.00 H new ATOM 0 HA ARG A 17 2.163 11.331 0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.355 9.299 1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.646 9.398 3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.727 11.464 3.952 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.519 11.541 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.681 9.676 3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.671 9.135 4.516 1.00 0.00 H new ATOM 0 HE ARG A 17 0.143 11.637 5.559 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.746 8.667 5.105 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.901 9.089 6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.339 12.134 7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.672 11.032 7.534 1.00 0.00 H new ATOM 254 N LEU A 18 4.997 11.664 2.097 1.00 0.00 N ATOM 255 CA LEU A 18 5.927 12.569 2.769 1.00 0.00 C ATOM 256 C LEU A 18 5.805 14.011 2.245 1.00 0.00 C ATOM 257 O LEU A 18 5.603 14.929 3.037 1.00 0.00 O ATOM 258 CB LEU A 18 7.364 12.062 2.621 1.00 0.00 C ATOM 259 CG LEU A 18 8.433 12.885 3.343 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.219 12.853 4.845 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.818 12.360 3.002 1.00 0.00 C ATOM 0 H LEU A 18 5.446 10.895 1.599 1.00 0.00 H new ATOM 0 HA LEU A 18 5.664 12.585 3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.409 11.038 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.611 12.029 1.560 1.00 0.00 H new ATOM 0 HG LEU A 18 8.351 13.919 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.992 13.445 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.239 13.267 5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.272 11.823 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.570 12.954 3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.899 11.318 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.979 12.431 1.926 1.00 0.00 H new ATOM 273 N PRO A 19 5.913 14.248 0.914 1.00 0.00 N ATOM 274 CA PRO A 19 5.795 15.602 0.352 1.00 0.00 C ATOM 275 C PRO A 19 4.396 16.198 0.514 1.00 0.00 C ATOM 276 O PRO A 19 4.207 17.405 0.375 1.00 0.00 O ATOM 277 CB PRO A 19 6.124 15.411 -1.133 1.00 0.00 C ATOM 278 CG PRO A 19 5.843 13.977 -1.407 1.00 0.00 C ATOM 279 CD PRO A 19 6.182 13.248 -0.139 1.00 0.00 C ATOM 0 HA PRO A 19 6.456 16.301 0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.512 16.060 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.165 15.656 -1.341 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.798 13.827 -1.677 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.443 13.613 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.568 12.356 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.222 12.923 -0.128 1.00 0.00 H new ATOM 287 N GLY A 20 3.421 15.352 0.820 1.00 0.00 N ATOM 288 CA GLY A 20 2.061 15.823 0.982 1.00 0.00 C ATOM 289 C GLY A 20 1.094 15.182 0.004 1.00 0.00 C ATOM 290 O GLY A 20 -0.073 15.570 -0.062 1.00 0.00 O ATOM 0 H GLY A 20 3.548 14.349 0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.730 15.618 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.038 16.905 0.851 1.00 0.00 H new ATOM 294 N THR A 21 1.573 14.213 -0.761 1.00 0.00 N ATOM 295 CA THR A 21 0.724 13.489 -1.694 1.00 0.00 C ATOM 296 C THR A 21 -0.267 12.608 -0.929 1.00 0.00 C ATOM 297 O THR A 21 0.120 11.895 0.000 1.00 0.00 O ATOM 298 CB THR A 21 1.579 12.634 -2.650 1.00 0.00 C ATOM 299 OG1 THR A 21 2.642 13.441 -3.172 1.00 0.00 O ATOM 300 CG2 THR A 21 0.752 12.085 -3.806 1.00 0.00 C ATOM 0 H THR A 21 2.547 13.910 -0.754 1.00 0.00 H new ATOM 0 HA THR A 21 0.164 14.211 -2.288 1.00 0.00 H new ATOM 0 HB THR A 21 1.976 11.788 -2.089 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.192 12.904 -3.780 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.389 11.488 -4.458 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.052 11.462 -3.414 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.326 12.912 -4.374 1.00 0.00 H new ATOM 308 N PRO A 22 -1.565 12.689 -1.282 1.00 0.00 N ATOM 309 CA PRO A 22 -2.628 11.928 -0.615 1.00 0.00 C ATOM 310 C PRO A 22 -2.313 10.441 -0.493 1.00 0.00 C ATOM 311 O PRO A 22 -1.936 9.791 -1.472 1.00 0.00 O ATOM 312 CB PRO A 22 -3.839 12.148 -1.521 1.00 0.00 C ATOM 313 CG PRO A 22 -3.587 13.468 -2.157 1.00 0.00 C ATOM 314 CD PRO A 22 -2.100 13.549 -2.354 1.00 0.00 C ATOM 0 HA PRO A 22 -2.775 12.260 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.927 11.358 -2.266 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.767 12.152 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.113 13.551 -3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.943 14.281 -1.524 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.805 13.191 -3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.738 14.573 -2.265 1.00 0.00 H new ATOM 322 N GLU A 23 -2.480 9.921 0.716 1.00 0.00 N ATOM 323 CA GLU A 23 -2.201 8.521 1.021 1.00 0.00 C ATOM 324 C GLU A 23 -2.921 7.582 0.049 1.00 0.00 C ATOM 325 O GLU A 23 -2.330 6.625 -0.459 1.00 0.00 O ATOM 326 CB GLU A 23 -2.619 8.210 2.460 1.00 0.00 C ATOM 327 CG GLU A 23 -2.385 6.768 2.877 1.00 0.00 C ATOM 328 CD GLU A 23 -2.634 6.554 4.351 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.782 6.252 4.726 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.679 6.713 5.137 1.00 0.00 O ATOM 0 H GLU A 23 -2.814 10.459 1.516 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.129 8.357 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.070 8.866 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.677 8.444 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.039 6.114 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.360 6.484 2.638 1.00 0.00 H new ATOM 337 N ALA A 24 -4.188 7.882 -0.227 1.00 0.00 N ATOM 338 CA ALA A 24 -5.001 7.052 -1.111 1.00 0.00 C ATOM 339 C ALA A 24 -4.465 7.086 -2.536 1.00 0.00 C ATOM 340 O ALA A 24 -4.428 6.062 -3.220 1.00 0.00 O ATOM 341 CB ALA A 24 -6.453 7.506 -1.081 1.00 0.00 C ATOM 0 H ALA A 24 -4.674 8.696 0.150 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.949 6.024 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.045 6.877 -1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.839 7.424 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.517 8.543 -1.411 1.00 0.00 H new ATOM 347 N LEU A 25 -4.041 8.266 -2.971 1.00 0.00 N ATOM 348 CA LEU A 25 -3.444 8.427 -4.285 1.00 0.00 C ATOM 349 C LEU A 25 -2.201 7.549 -4.389 1.00 0.00 C ATOM 350 O LEU A 25 -2.007 6.837 -5.377 1.00 0.00 O ATOM 351 CB LEU A 25 -3.083 9.900 -4.513 1.00 0.00 C ATOM 352 CG LEU A 25 -3.197 10.393 -5.955 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.975 11.901 -6.025 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.207 9.670 -6.855 1.00 0.00 C ATOM 0 H LEU A 25 -4.101 9.127 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.156 8.122 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.729 10.515 -3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.060 10.062 -4.173 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.204 10.173 -6.309 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.060 12.234 -7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.725 12.408 -5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.981 12.140 -5.647 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.307 10.038 -7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.192 9.853 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.411 8.599 -6.834 1.00 0.00 H new ATOM 366 N CYS A 26 -1.376 7.589 -3.351 1.00 0.00 N ATOM 367 CA CYS A 26 -0.154 6.800 -3.313 1.00 0.00 C ATOM 368 C CYS A 26 -0.473 5.311 -3.318 1.00 0.00 C ATOM 369 O CYS A 26 0.203 4.530 -3.986 1.00 0.00 O ATOM 370 CB CYS A 26 0.667 7.162 -2.080 1.00 0.00 C ATOM 371 SG CYS A 26 1.143 8.917 -2.019 1.00 0.00 S ATOM 0 H CYS A 26 -1.533 8.162 -2.522 1.00 0.00 H new ATOM 0 HA CYS A 26 0.431 7.027 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.093 6.917 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.567 6.548 -2.059 1.00 0.00 H new ATOM 376 N ALA A 27 -1.515 4.921 -2.594 1.00 0.00 N ATOM 377 CA ALA A 27 -1.912 3.523 -2.523 1.00 0.00 C ATOM 378 C ALA A 27 -2.257 2.989 -3.906 1.00 0.00 C ATOM 379 O ALA A 27 -1.694 1.988 -4.350 1.00 0.00 O ATOM 380 CB ALA A 27 -3.088 3.344 -1.571 1.00 0.00 C ATOM 0 H ALA A 27 -2.099 5.554 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.069 2.951 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.368 2.291 -1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.803 3.680 -0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.935 3.933 -1.924 1.00 0.00 H new ATOM 386 N THR A 28 -3.146 3.694 -4.595 1.00 0.00 N ATOM 387 CA THR A 28 -3.614 3.274 -5.909 1.00 0.00 C ATOM 388 C THR A 28 -2.484 3.297 -6.940 1.00 0.00 C ATOM 389 O THR A 28 -2.444 2.470 -7.850 1.00 0.00 O ATOM 390 CB THR A 28 -4.771 4.181 -6.383 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.757 4.285 -5.349 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.422 3.630 -7.642 1.00 0.00 C ATOM 0 H THR A 28 -3.559 4.565 -4.262 1.00 0.00 H new ATOM 0 HA THR A 28 -3.972 2.248 -5.818 1.00 0.00 H new ATOM 0 HB THR A 28 -4.359 5.165 -6.608 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.449 4.917 -4.666 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.233 4.290 -7.951 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.680 3.569 -8.438 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.821 2.636 -7.440 1.00 0.00 H new ATOM 400 N TYR A 29 -1.555 4.236 -6.785 1.00 0.00 N ATOM 401 CA TYR A 29 -0.468 4.386 -7.742 1.00 0.00 C ATOM 402 C TYR A 29 0.593 3.312 -7.545 1.00 0.00 C ATOM 403 O TYR A 29 1.176 2.822 -8.510 1.00 0.00 O ATOM 404 CB TYR A 29 0.180 5.765 -7.614 1.00 0.00 C ATOM 405 CG TYR A 29 0.972 6.167 -8.838 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.330 6.562 -10.004 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.360 6.147 -8.830 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.044 6.924 -11.125 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.085 6.512 -9.948 1.00 0.00 C ATOM 410 CZ TYR A 29 2.421 6.897 -11.096 1.00 0.00 C ATOM 411 OH TYR A 29 3.128 7.259 -12.218 1.00 0.00 O ATOM 0 H TYR A 29 -1.534 4.899 -6.011 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.896 4.279 -8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.596 6.508 -7.431 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.838 5.771 -6.745 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.749 6.586 -10.033 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.882 5.841 -7.935 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.526 7.228 -12.023 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.165 6.496 -9.924 1.00 0.00 H new ATOM 0 HH TYR A 29 4.088 7.188 -12.036 1.00 0.00 H new ATOM 421 N THR A 30 0.836 2.946 -6.300 1.00 0.00 N ATOM 422 CA THR A 30 1.928 2.044 -5.985 1.00 0.00 C ATOM 423 C THR A 30 1.460 0.587 -5.944 1.00 0.00 C ATOM 424 O THR A 30 2.257 -0.334 -6.116 1.00 0.00 O ATOM 425 CB THR A 30 2.578 2.430 -4.648 1.00 0.00 C ATOM 426 OG1 THR A 30 2.640 3.857 -4.542 1.00 0.00 O ATOM 427 CG2 THR A 30 3.985 1.868 -4.550 1.00 0.00 C ATOM 0 H THR A 30 0.295 3.258 -5.494 1.00 0.00 H new ATOM 0 HA THR A 30 2.669 2.136 -6.779 1.00 0.00 H new ATOM 0 HB THR A 30 1.974 2.016 -3.840 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.893 4.177 -3.994 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.425 2.154 -3.595 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.948 0.781 -4.622 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.593 2.265 -5.363 1.00 0.00 H new ATOM 435 N GLY A 31 0.170 0.385 -5.719 1.00 0.00 N ATOM 436 CA GLY A 31 -0.378 -0.959 -5.743 1.00 0.00 C ATOM 437 C GLY A 31 -0.730 -1.471 -4.366 1.00 0.00 C ATOM 438 O GLY A 31 -0.767 -2.676 -4.134 1.00 0.00 O ATOM 0 H GLY A 31 -0.506 1.123 -5.521 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.270 -0.972 -6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.345 -1.633 -6.203 1.00 0.00 H new ATOM 442 N CYS A 32 -0.992 -0.562 -3.449 1.00 0.00 N ATOM 443 CA CYS A 32 -1.354 -0.948 -2.099 1.00 0.00 C ATOM 444 C CYS A 32 -2.866 -0.959 -1.937 1.00 0.00 C ATOM 445 O CYS A 32 -3.560 -0.069 -2.432 1.00 0.00 O ATOM 446 CB CYS A 32 -0.724 -0.003 -1.083 1.00 0.00 C ATOM 447 SG CYS A 32 1.096 -0.018 -1.086 1.00 0.00 S ATOM 0 H CYS A 32 -0.962 0.444 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.975 -1.954 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.069 1.011 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.078 -0.269 -0.087 1.00 0.00 H new ATOM 452 N ILE A 33 -3.373 -1.973 -1.258 1.00 0.00 N ATOM 453 CA ILE A 33 -4.802 -2.089 -1.023 1.00 0.00 C ATOM 454 C ILE A 33 -5.109 -1.924 0.461 1.00 0.00 C ATOM 455 O ILE A 33 -4.403 -2.468 1.314 1.00 0.00 O ATOM 456 CB ILE A 33 -5.378 -3.441 -1.514 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.612 -4.624 -0.905 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.361 -3.519 -3.035 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.185 -5.975 -1.277 1.00 0.00 C ATOM 0 H ILE A 33 -2.816 -2.729 -0.859 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.278 -1.295 -1.597 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.414 -3.501 -1.179 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.572 -4.578 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.612 -4.525 0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.770 -4.477 -3.355 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.965 -2.711 -3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.336 -3.425 -3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.593 -6.762 -0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.216 -6.042 -0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.160 -6.095 -2.360 1.00 0.00 H new ATOM 471 N ILE A 34 -6.149 -1.162 0.764 1.00 0.00 N ATOM 472 CA ILE A 34 -6.537 -0.925 2.145 1.00 0.00 C ATOM 473 C ILE A 34 -7.901 -1.532 2.421 1.00 0.00 C ATOM 474 O ILE A 34 -8.929 -0.967 2.056 1.00 0.00 O ATOM 475 CB ILE A 34 -6.577 0.580 2.480 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.258 1.241 2.088 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.847 0.785 3.964 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.261 2.751 2.212 1.00 0.00 C ATOM 0 H ILE A 34 -6.738 -0.698 0.073 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.784 -1.398 2.776 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.385 1.042 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.462 0.838 2.714 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.021 0.972 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.872 1.852 4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.806 0.338 4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.056 0.312 4.546 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.288 3.142 1.915 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.033 3.168 1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.464 3.031 3.246 1.00 0.00 H new ATOM 490 N ILE A 35 -7.904 -2.696 3.037 1.00 0.00 N ATOM 491 CA ILE A 35 -9.147 -3.377 3.364 1.00 0.00 C ATOM 492 C ILE A 35 -9.571 -3.069 4.799 1.00 0.00 C ATOM 493 O ILE A 35 -8.723 -2.946 5.686 1.00 0.00 O ATOM 494 CB ILE A 35 -9.028 -4.906 3.171 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.959 -5.493 4.100 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.712 -5.233 1.717 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.736 -6.983 3.923 1.00 0.00 C ATOM 0 H ILE A 35 -7.061 -3.193 3.323 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.908 -3.005 2.678 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.985 -5.359 3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.017 -4.972 3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.245 -5.299 5.134 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.631 -6.313 1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.510 -4.855 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.769 -4.765 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.965 -7.320 4.616 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.665 -7.516 4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.418 -7.184 2.900 1.00 0.00 H new ATOM 509 N PRO A 36 -10.887 -2.924 5.044 1.00 0.00 N ATOM 510 CA PRO A 36 -11.406 -2.639 6.384 1.00 0.00 C ATOM 511 C PRO A 36 -11.094 -3.772 7.356 1.00 0.00 C ATOM 512 O PRO A 36 -10.646 -3.546 8.479 1.00 0.00 O ATOM 513 CB PRO A 36 -12.922 -2.510 6.173 1.00 0.00 C ATOM 514 CG PRO A 36 -13.202 -3.194 4.878 1.00 0.00 C ATOM 515 CD PRO A 36 -11.964 -3.021 4.043 1.00 0.00 C ATOM 0 HA PRO A 36 -10.958 -1.745 6.818 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.473 -2.975 6.990 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.226 -1.464 6.138 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.423 -4.250 5.034 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.070 -2.756 4.385 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.812 -3.865 3.370 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.019 -2.126 3.424 1.00 0.00 H new ATOM 523 N GLY A 37 -11.311 -4.991 6.894 1.00 0.00 N ATOM 524 CA GLY A 37 -11.064 -6.152 7.709 1.00 0.00 C ATOM 525 C GLY A 37 -11.291 -7.431 6.942 1.00 0.00 C ATOM 526 O GLY A 37 -12.298 -7.567 6.243 1.00 0.00 O ATOM 0 H GLY A 37 -11.658 -5.195 5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.039 -6.126 8.078 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.717 -6.130 8.581 1.00 0.00 H new ATOM 530 N ALA A 38 -10.348 -8.358 7.071 1.00 0.00 N ATOM 531 CA ALA A 38 -10.419 -9.663 6.416 1.00 0.00 C ATOM 532 C ALA A 38 -9.137 -10.452 6.663 1.00 0.00 C ATOM 533 O ALA A 38 -8.986 -11.088 7.704 1.00 0.00 O ATOM 534 CB ALA A 38 -10.673 -9.525 4.916 1.00 0.00 C ATOM 0 H ALA A 38 -9.508 -8.227 7.635 1.00 0.00 H new ATOM 0 HA ALA A 38 -11.260 -10.205 6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.720 -10.515 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.618 -9.006 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.863 -8.955 4.461 1.00 0.00 H new ATOM 540 N THR A 39 -8.227 -10.407 5.695 1.00 0.00 N ATOM 541 CA THR A 39 -6.928 -11.025 5.822 1.00 0.00 C ATOM 542 C THR A 39 -6.071 -10.738 4.590 1.00 0.00 C ATOM 543 O THR A 39 -6.588 -10.381 3.527 1.00 0.00 O ATOM 544 CB THR A 39 -7.074 -12.543 6.009 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.854 -13.107 6.500 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.465 -13.243 4.711 1.00 0.00 C ATOM 0 H THR A 39 -8.378 -9.938 4.802 1.00 0.00 H new ATOM 0 HA THR A 39 -6.436 -10.603 6.698 1.00 0.00 H new ATOM 0 HB THR A 39 -7.872 -12.699 6.735 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.964 -14.074 6.615 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.557 -14.314 4.889 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.419 -12.850 4.359 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.699 -13.065 3.957 1.00 0.00 H new ATOM 554 N CYS A 40 -4.769 -10.875 4.760 1.00 0.00 N ATOM 555 CA CYS A 40 -3.830 -10.801 3.659 1.00 0.00 C ATOM 556 C CYS A 40 -2.997 -12.070 3.650 1.00 0.00 C ATOM 557 O CYS A 40 -2.228 -12.318 4.581 1.00 0.00 O ATOM 558 CB CYS A 40 -2.911 -9.578 3.775 1.00 0.00 C ATOM 559 SG CYS A 40 -3.718 -7.978 3.431 1.00 0.00 S ATOM 0 H CYS A 40 -4.333 -11.041 5.667 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.390 -10.700 2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.493 -9.549 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.075 -9.703 3.087 1.00 0.00 H new ATOM 564 N PRO A 41 -3.178 -12.911 2.626 1.00 0.00 N ATOM 565 CA PRO A 41 -2.431 -14.159 2.480 1.00 0.00 C ATOM 566 C PRO A 41 -0.925 -13.936 2.482 1.00 0.00 C ATOM 567 O PRO A 41 -0.442 -12.881 2.064 1.00 0.00 O ATOM 568 CB PRO A 41 -2.873 -14.702 1.113 1.00 0.00 C ATOM 569 CG PRO A 41 -3.565 -13.569 0.436 1.00 0.00 C ATOM 570 CD PRO A 41 -4.133 -12.716 1.528 1.00 0.00 C ATOM 0 HA PRO A 41 -2.631 -14.838 3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.017 -15.042 0.531 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.540 -15.556 1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.869 -13.000 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.353 -13.932 -0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.199 -11.669 1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.138 -13.032 1.806 1.00 0.00 H new ATOM 578 N GLY A 42 -0.187 -14.946 2.932 1.00 0.00 N ATOM 579 CA GLY A 42 1.266 -14.881 2.932 1.00 0.00 C ATOM 580 C GLY A 42 1.854 -15.006 1.540 1.00 0.00 C ATOM 581 O GLY A 42 2.903 -15.614 1.347 1.00 0.00 O ATOM 0 H GLY A 42 -0.572 -15.816 3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.584 -13.937 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.662 -15.677 3.563 1.00 0.00 H new ATOM 585 N ASP A 43 1.164 -14.433 0.579 1.00 0.00 N ATOM 586 CA ASP A 43 1.597 -14.433 -0.801 1.00 0.00 C ATOM 587 C ASP A 43 1.720 -13.002 -1.288 1.00 0.00 C ATOM 588 O ASP A 43 2.585 -12.679 -2.099 1.00 0.00 O ATOM 589 CB ASP A 43 0.592 -15.199 -1.663 1.00 0.00 C ATOM 590 CG ASP A 43 0.996 -15.270 -3.123 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.801 -16.157 -3.471 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.491 -14.456 -3.926 1.00 0.00 O ATOM 0 H ASP A 43 0.279 -13.950 0.734 1.00 0.00 H new ATOM 0 HA ASP A 43 2.567 -14.924 -0.878 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.483 -16.211 -1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.384 -14.721 -1.585 1.00 0.00 H new ATOM 597 N TYR A 44 0.866 -12.136 -0.756 1.00 0.00 N ATOM 598 CA TYR A 44 0.844 -10.745 -1.177 1.00 0.00 C ATOM 599 C TYR A 44 0.801 -9.820 0.040 1.00 0.00 C ATOM 600 O TYR A 44 0.321 -8.691 -0.039 1.00 0.00 O ATOM 601 CB TYR A 44 -0.364 -10.498 -2.085 1.00 0.00 C ATOM 602 CG TYR A 44 -0.184 -9.328 -3.031 1.00 0.00 C ATOM 603 CD1 TYR A 44 0.754 -9.377 -4.061 1.00 0.00 C ATOM 604 CD2 TYR A 44 -0.948 -8.177 -2.895 1.00 0.00 C ATOM 605 CE1 TYR A 44 0.920 -8.308 -4.926 1.00 0.00 C ATOM 606 CE2 TYR A 44 -0.790 -7.109 -3.758 1.00 0.00 C ATOM 607 CZ TYR A 44 0.145 -7.178 -4.770 1.00 0.00 C ATOM 608 OH TYR A 44 0.303 -6.118 -5.633 1.00 0.00 O ATOM 0 H TYR A 44 0.184 -12.373 -0.036 1.00 0.00 H new ATOM 0 HA TYR A 44 1.754 -10.528 -1.736 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.560 -11.398 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.243 -10.321 -1.466 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.360 -10.262 -4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.678 -8.115 -2.102 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.652 -8.359 -5.718 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.397 -6.223 -3.640 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.319 -5.401 -5.388 1.00 0.00 H new ATOM 618 N ALA A 45 1.315 -10.298 1.166 1.00 0.00 N ATOM 619 CA ALA A 45 1.314 -9.504 2.391 1.00 0.00 C ATOM 620 C ALA A 45 2.697 -8.935 2.694 1.00 0.00 C ATOM 621 O ALA A 45 3.474 -9.528 3.443 1.00 0.00 O ATOM 622 CB ALA A 45 0.822 -10.334 3.568 1.00 0.00 C ATOM 0 H ALA A 45 1.735 -11.223 1.258 1.00 0.00 H new ATOM 0 HA ALA A 45 0.632 -8.668 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.829 -9.724 4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.193 -10.679 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.477 -11.194 3.706 1.00 0.00 H new ATOM 628 N ASN A 46 2.993 -7.779 2.117 1.00 0.00 N ATOM 629 CA ASN A 46 4.238 -7.072 2.381 1.00 0.00 C ATOM 630 C ASN A 46 3.932 -5.601 2.590 1.00 0.00 C ATOM 631 O ASN A 46 4.785 -4.891 3.151 1.00 0.00 O ATOM 632 CB ASN A 46 5.252 -7.234 1.240 1.00 0.00 C ATOM 633 CG ASN A 46 5.920 -8.600 1.192 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.331 -9.065 0.126 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.041 -9.254 2.339 1.00 0.00 N ATOM 636 OXT ASN A 46 2.812 -5.175 2.230 1.00 0.00 O ATOM 0 H ASN A 46 2.379 -7.306 1.454 1.00 0.00 H new ATOM 0 HA ASN A 46 4.688 -7.502 3.275 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.747 -7.055 0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.021 -6.469 1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.486 -10.172 2.358 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.690 -8.839 3.202 1.00 0.00 H new