USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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+ 152:sc= 0.0549 (180deg=0.0156) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0331 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 6 SER OG : rot -160:sc= 0.609 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 14 ASN : amide:sc= 0.342 K(o=0.34,f=-6.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -38:sc= 0.124! USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00696 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -52:sc= 1.08 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -128:sc= 0.99 USER MOD Single : A 46 ASN : amide:sc= 0.857 K(o=0.86,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.370 -4.670 -7.771 1.00 0.00 N ATOM 2 CA THR A 1 -1.917 -4.670 -7.771 1.00 0.00 C ATOM 3 C THR A 1 -1.383 -3.499 -6.943 1.00 0.00 C ATOM 4 O THR A 1 -1.862 -2.373 -7.073 1.00 0.00 O ATOM 5 CB THR A 1 -1.444 -4.651 -9.225 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.935 -5.874 -9.766 1.00 0.00 O ATOM 7 CG2 THR A 1 0.076 -4.772 -9.349 1.00 0.00 C ATOM 0 H1 THR A 1 -3.717 -5.111 -8.647 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.717 -5.208 -6.951 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.717 -3.691 -7.715 1.00 0.00 H new ATOM 0 HA THR A 1 -1.522 -5.569 -7.297 1.00 0.00 H new ATOM 0 HB THR A 1 -1.774 -3.728 -9.701 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.675 -5.943 -10.708 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.358 -4.753 -10.402 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.551 -3.939 -8.831 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.404 -5.711 -8.902 1.00 0.00 H new ATOM 15 N THR A 2 -0.400 -3.804 -6.109 1.00 0.00 N ATOM 16 CA THR A 2 0.204 -2.791 -5.261 1.00 0.00 C ATOM 17 C THR A 2 1.719 -2.990 -5.188 1.00 0.00 C ATOM 18 O THR A 2 2.193 -4.098 -4.944 1.00 0.00 O ATOM 19 CB THR A 2 -0.482 -2.849 -3.894 1.00 0.00 C ATOM 20 OG1 THR A 2 -1.872 -2.779 -4.201 1.00 0.00 O ATOM 21 CG2 THR A 2 -0.222 -1.597 -3.055 1.00 0.00 C ATOM 0 H THR A 2 -0.007 -4.739 -6.002 1.00 0.00 H new ATOM 0 HA THR A 2 0.058 -1.792 -5.673 1.00 0.00 H new ATOM 0 HB THR A 2 -0.135 -3.728 -3.351 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.392 -2.812 -3.371 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.731 -1.690 -2.096 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.850 -1.487 -2.888 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.599 -0.721 -3.582 1.00 0.00 H new ATOM 29 N CYS A 3 2.438 -1.898 -5.405 1.00 0.00 N ATOM 30 CA CYS A 3 3.890 -1.938 -5.368 1.00 0.00 C ATOM 31 C CYS A 3 4.350 -1.408 -4.008 1.00 0.00 C ATOM 32 O CYS A 3 3.871 -0.373 -3.547 1.00 0.00 O ATOM 33 CB CYS A 3 4.507 -1.151 -6.526 1.00 0.00 C ATOM 34 SG CYS A 3 4.684 -2.093 -8.085 1.00 0.00 S ATOM 0 H CYS A 3 2.042 -0.980 -5.607 1.00 0.00 H new ATOM 0 HA CYS A 3 4.232 -2.966 -5.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.893 -0.271 -6.717 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.490 -0.793 -6.221 1.00 0.00 H new ATOM 39 N CYS A 4 5.274 -2.141 -3.405 1.00 0.00 N ATOM 40 CA CYS A 4 5.804 -1.758 -2.108 1.00 0.00 C ATOM 41 C CYS A 4 7.310 -2.029 -2.105 1.00 0.00 C ATOM 42 O CYS A 4 7.798 -2.849 -2.881 1.00 0.00 O ATOM 43 CB CYS A 4 5.091 -2.487 -0.967 1.00 0.00 C ATOM 44 SG CYS A 4 3.266 -2.515 -1.097 1.00 0.00 S ATOM 0 H CYS A 4 5.669 -2.998 -3.791 1.00 0.00 H new ATOM 0 HA CYS A 4 5.626 -0.696 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.454 -3.514 -0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.367 -2.015 -0.024 1.00 0.00 H new ATOM 49 N PRO A 5 8.023 -1.305 -1.201 1.00 0.00 N ATOM 50 CA PRO A 5 9.463 -1.459 -1.087 1.00 0.00 C ATOM 51 C PRO A 5 9.820 -2.765 -0.375 1.00 0.00 C ATOM 52 O PRO A 5 10.921 -3.287 -0.542 1.00 0.00 O ATOM 53 CB PRO A 5 9.932 -0.225 -0.334 1.00 0.00 C ATOM 54 CG PRO A 5 8.698 0.341 0.349 1.00 0.00 C ATOM 55 CD PRO A 5 7.478 -0.324 -0.266 1.00 0.00 C ATOM 0 HA PRO A 5 9.957 -1.530 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.699 -0.481 0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.371 0.505 -1.015 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.735 0.152 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.651 1.422 0.217 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.862 -0.802 0.495 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.846 0.402 -0.777 1.00 0.00 H new ATOM 63 N SER A 6 8.868 -3.256 0.405 1.00 0.00 N ATOM 64 CA SER A 6 9.068 -4.491 1.144 1.00 0.00 C ATOM 65 C SER A 6 7.716 -5.120 1.488 1.00 0.00 C ATOM 66 O SER A 6 6.677 -4.666 1.013 1.00 0.00 O ATOM 67 CB SER A 6 9.880 -4.246 2.417 1.00 0.00 C ATOM 68 OG SER A 6 9.065 -3.777 3.488 1.00 0.00 O ATOM 0 H SER A 6 7.956 -2.821 0.541 1.00 0.00 H new ATOM 0 HA SER A 6 9.631 -5.179 0.514 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.374 -5.171 2.715 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.664 -3.517 2.212 1.00 0.00 H new ATOM 0 HG SER A 6 9.628 -3.338 4.160 1.00 0.00 H new ATOM 74 N ILE A 7 7.774 -6.156 2.313 1.00 0.00 N ATOM 75 CA ILE A 7 6.568 -6.851 2.727 1.00 0.00 C ATOM 76 C ILE A 7 6.085 -6.277 4.060 1.00 0.00 C ATOM 77 O ILE A 7 5.040 -6.677 4.571 1.00 0.00 O ATOM 78 CB ILE A 7 6.804 -8.362 2.758 1.00 0.00 C ATOM 79 CG1 ILE A 7 7.306 -8.811 4.132 1.00 0.00 C ATOM 80 CG2 ILE A 7 7.750 -8.793 1.634 1.00 0.00 C ATOM 81 CD1 ILE A 7 8.681 -8.213 4.436 1.00 0.00 C ATOM 0 H ILE A 7 8.638 -6.530 2.705 1.00 0.00 H new ATOM 0 HA ILE A 7 5.769 -6.691 2.003 1.00 0.00 H new ATOM 0 HB ILE A 7 5.850 -8.860 2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.595 -8.506 4.900 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.363 -9.899 4.164 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.901 -9.872 1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.315 -8.527 0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.709 -8.287 1.751 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.014 -8.548 5.418 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.395 -8.539 3.680 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.615 -7.125 4.427 1.00 0.00 H new ATOM 93 N VAL A 8 6.869 -5.347 4.586 1.00 0.00 N ATOM 94 CA VAL A 8 6.534 -4.713 5.850 1.00 0.00 C ATOM 95 C VAL A 8 5.421 -3.688 5.623 1.00 0.00 C ATOM 96 O VAL A 8 4.506 -3.570 6.436 1.00 0.00 O ATOM 97 CB VAL A 8 7.789 -4.104 6.478 1.00 0.00 C ATOM 98 CG1 VAL A 8 7.464 -3.437 7.816 1.00 0.00 C ATOM 99 CG2 VAL A 8 8.887 -5.157 6.642 1.00 0.00 C ATOM 0 H VAL A 8 7.735 -5.017 4.160 1.00 0.00 H new ATOM 0 HA VAL A 8 6.157 -5.450 6.559 1.00 0.00 H new ATOM 0 HB VAL A 8 8.162 -3.334 5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.373 -3.012 8.241 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.732 -2.645 7.659 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.055 -4.178 8.502 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.768 -4.697 7.091 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.528 -5.959 7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.148 -5.565 5.666 1.00 0.00 H new ATOM 109 N ALA A 9 5.537 -2.973 4.513 1.00 0.00 N ATOM 110 CA ALA A 9 4.551 -1.962 4.169 1.00 0.00 C ATOM 111 C ALA A 9 3.214 -2.641 3.869 1.00 0.00 C ATOM 112 O ALA A 9 2.154 -2.054 4.084 1.00 0.00 O ATOM 113 CB ALA A 9 5.062 -1.132 2.989 1.00 0.00 C ATOM 0 H ALA A 9 6.298 -3.074 3.841 1.00 0.00 H new ATOM 0 HA ALA A 9 4.393 -1.279 5.004 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.323 -0.374 2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.999 -0.647 3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.229 -1.783 2.131 1.00 0.00 H new ATOM 119 N ARG A 10 3.306 -3.867 3.377 1.00 0.00 N ATOM 120 CA ARG A 10 2.116 -4.632 3.046 1.00 0.00 C ATOM 121 C ARG A 10 1.418 -5.109 4.321 1.00 0.00 C ATOM 122 O ARG A 10 0.238 -5.454 4.296 1.00 0.00 O ATOM 123 CB ARG A 10 2.464 -5.845 2.180 1.00 0.00 C ATOM 124 CG ARG A 10 2.975 -5.408 0.805 1.00 0.00 C ATOM 125 CD ARG A 10 3.294 -6.621 -0.072 1.00 0.00 C ATOM 126 NE ARG A 10 4.028 -6.191 -1.282 1.00 0.00 N ATOM 127 CZ ARG A 10 3.441 -5.702 -2.383 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.114 -5.522 -2.411 1.00 0.00 N ATOM 129 NH2 ARG A 10 4.182 -5.392 -3.456 1.00 0.00 N ATOM 0 H ARG A 10 4.187 -4.350 3.199 1.00 0.00 H new ATOM 0 HA ARG A 10 1.448 -3.978 2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.223 -6.447 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.583 -6.476 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.225 -4.787 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.868 -4.795 0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.891 -7.339 0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.372 -7.127 -0.357 1.00 0.00 H new ATOM 0 HE ARG A 10 5.045 -6.272 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.550 -5.757 -1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.667 -5.150 -3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.193 -5.528 -3.435 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.735 -5.020 -4.294 1.00 0.00 H new ATOM 143 N SER A 11 2.178 -5.112 5.407 1.00 0.00 N ATOM 144 CA SER A 11 1.647 -5.540 6.690 1.00 0.00 C ATOM 145 C SER A 11 0.783 -4.432 7.295 1.00 0.00 C ATOM 146 O SER A 11 -0.118 -4.705 8.086 1.00 0.00 O ATOM 147 CB SER A 11 2.774 -5.920 7.653 1.00 0.00 C ATOM 148 OG SER A 11 2.286 -6.611 8.800 1.00 0.00 O ATOM 0 H SER A 11 3.157 -4.825 5.424 1.00 0.00 H new ATOM 0 HA SER A 11 1.031 -6.424 6.527 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.499 -6.547 7.133 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.300 -5.019 7.969 1.00 0.00 H new ATOM 0 HG SER A 11 3.036 -6.837 9.389 1.00 0.00 H new ATOM 154 N ASN A 12 1.088 -3.205 6.899 1.00 0.00 N ATOM 155 CA ASN A 12 0.350 -2.055 7.393 1.00 0.00 C ATOM 156 C ASN A 12 -0.998 -1.972 6.673 1.00 0.00 C ATOM 157 O ASN A 12 -1.896 -1.254 7.110 1.00 0.00 O ATOM 158 CB ASN A 12 1.111 -0.755 7.123 1.00 0.00 C ATOM 159 CG ASN A 12 2.401 -0.695 7.942 1.00 0.00 C ATOM 160 OD1 ASN A 12 3.492 -0.927 7.448 1.00 0.00 O ATOM 161 ND2 ASN A 12 2.217 -0.372 9.219 1.00 0.00 N ATOM 0 H ASN A 12 1.836 -2.982 6.242 1.00 0.00 H new ATOM 0 HA ASN A 12 0.215 -2.177 8.468 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.346 -0.681 6.061 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.479 0.098 7.370 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.017 -0.306 9.849 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.276 -0.190 9.569 1.00 0.00 H new ATOM 168 N PHE A 13 -1.096 -2.717 5.581 1.00 0.00 N ATOM 169 CA PHE A 13 -2.319 -2.736 4.797 1.00 0.00 C ATOM 170 C PHE A 13 -3.436 -3.472 5.540 1.00 0.00 C ATOM 171 O PHE A 13 -4.599 -3.402 5.147 1.00 0.00 O ATOM 172 CB PHE A 13 -2.006 -3.485 3.500 1.00 0.00 C ATOM 173 CG PHE A 13 -3.004 -3.218 2.371 1.00 0.00 C ATOM 174 CD1 PHE A 13 -3.137 -1.964 1.864 1.00 0.00 C ATOM 175 CD2 PHE A 13 -3.758 -4.236 1.875 1.00 0.00 C ATOM 176 CE1 PHE A 13 -4.064 -1.716 0.816 1.00 0.00 C ATOM 177 CE2 PHE A 13 -4.685 -3.988 0.828 1.00 0.00 C ATOM 178 CZ PHE A 13 -4.818 -2.733 0.320 1.00 0.00 C ATOM 0 H PHE A 13 -0.349 -3.311 5.221 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.656 -1.717 4.608 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.008 -3.205 3.163 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.984 -4.555 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.538 -1.156 2.258 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.652 -5.233 2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.170 -0.719 0.413 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.284 -4.796 0.435 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.522 -2.545 -0.477 1.00 0.00 H new ATOM 188 N ASN A 14 -3.042 -4.161 6.601 1.00 0.00 N ATOM 189 CA ASN A 14 -3.996 -4.909 7.403 1.00 0.00 C ATOM 190 C ASN A 14 -4.913 -3.932 8.141 1.00 0.00 C ATOM 191 O ASN A 14 -5.988 -4.312 8.602 1.00 0.00 O ATOM 192 CB ASN A 14 -3.281 -5.768 8.449 1.00 0.00 C ATOM 193 CG ASN A 14 -2.626 -6.989 7.801 1.00 0.00 C ATOM 194 OD1 ASN A 14 -3.259 -7.777 7.119 1.00 0.00 O ATOM 195 ND2 ASN A 14 -1.324 -7.101 8.051 1.00 0.00 N ATOM 0 H ASN A 14 -2.076 -4.217 6.924 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.567 -5.554 6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.524 -5.172 8.958 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.994 -6.093 9.207 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.796 -7.882 7.663 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.854 -6.405 8.631 1.00 0.00 H new ATOM 202 N VAL A 15 -4.456 -2.692 8.228 1.00 0.00 N ATOM 203 CA VAL A 15 -5.222 -1.657 8.902 1.00 0.00 C ATOM 204 C VAL A 15 -6.382 -1.222 8.004 1.00 0.00 C ATOM 205 O VAL A 15 -7.297 -0.535 8.455 1.00 0.00 O ATOM 206 CB VAL A 15 -4.304 -0.499 9.296 1.00 0.00 C ATOM 207 CG1 VAL A 15 -5.096 0.626 9.965 1.00 0.00 C ATOM 208 CG2 VAL A 15 -3.168 -0.983 10.201 1.00 0.00 C ATOM 0 H VAL A 15 -3.564 -2.380 7.843 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.653 -2.041 9.827 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.859 -0.099 8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.419 1.437 10.235 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.852 0.999 9.274 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.582 0.245 10.863 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.530 -0.140 10.466 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.586 -1.421 11.107 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.578 -1.733 9.674 1.00 0.00 H new ATOM 218 N CYS A 16 -6.305 -1.639 6.749 1.00 0.00 N ATOM 219 CA CYS A 16 -7.337 -1.301 5.784 1.00 0.00 C ATOM 220 C CYS A 16 -8.555 -2.187 6.052 1.00 0.00 C ATOM 221 O CYS A 16 -9.684 -1.809 5.741 1.00 0.00 O ATOM 222 CB CYS A 16 -6.835 -1.441 4.345 1.00 0.00 C ATOM 223 SG CYS A 16 -7.497 -0.199 3.176 1.00 0.00 S ATOM 0 H CYS A 16 -5.544 -2.208 6.378 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.618 -0.254 5.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.747 -1.374 4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.092 -2.436 3.981 1.00 0.00 H new ATOM 228 N ARG A 17 -8.285 -3.351 6.625 1.00 0.00 N ATOM 229 CA ARG A 17 -9.345 -4.294 6.939 1.00 0.00 C ATOM 230 C ARG A 17 -10.106 -3.843 8.187 1.00 0.00 C ATOM 231 O ARG A 17 -11.268 -4.200 8.373 1.00 0.00 O ATOM 232 CB ARG A 17 -8.782 -5.698 7.172 1.00 0.00 C ATOM 233 CG ARG A 17 -8.562 -6.428 5.846 1.00 0.00 C ATOM 234 CD ARG A 17 -7.434 -5.777 5.042 1.00 0.00 C ATOM 235 NE ARG A 17 -6.855 -6.758 4.097 1.00 0.00 N ATOM 236 CZ ARG A 17 -5.840 -7.580 4.396 1.00 0.00 C ATOM 237 NH1 ARG A 17 -5.470 -7.751 5.673 1.00 0.00 N ATOM 238 NH2 ARG A 17 -5.194 -8.231 3.419 1.00 0.00 N ATOM 0 H ARG A 17 -7.348 -3.662 6.880 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.024 -4.324 6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.839 -5.630 7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.468 -6.270 7.796 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.320 -7.473 6.038 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.483 -6.416 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.816 -4.915 4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.661 -5.409 5.717 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.254 -6.812 3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.961 -7.255 6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.697 -8.377 5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.475 -8.101 2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.421 -8.857 3.647 1.00 0.00 H new ATOM 252 N LEU A 18 -9.419 -3.065 9.011 1.00 0.00 N ATOM 253 CA LEU A 18 -10.015 -2.561 10.236 1.00 0.00 C ATOM 254 C LEU A 18 -11.200 -1.659 9.888 1.00 0.00 C ATOM 255 O LEU A 18 -11.383 -1.287 8.730 1.00 0.00 O ATOM 256 CB LEU A 18 -8.957 -1.879 11.106 1.00 0.00 C ATOM 257 CG LEU A 18 -8.442 -2.690 12.297 1.00 0.00 C ATOM 258 CD1 LEU A 18 -7.676 -3.929 11.826 1.00 0.00 C ATOM 259 CD2 LEU A 18 -7.603 -1.818 13.233 1.00 0.00 C ATOM 0 H LEU A 18 -8.455 -2.772 8.854 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.405 -3.383 10.836 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.108 -1.620 10.474 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.372 -0.944 11.481 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.301 -3.041 12.869 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.321 -4.488 12.692 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.336 -4.561 11.232 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.825 -3.621 11.218 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.250 -2.419 14.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.748 -1.417 12.688 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.212 -0.996 13.608 1.00 0.00 H new ATOM 271 N PRO A 19 -11.996 -1.324 10.939 1.00 0.00 N ATOM 272 CA PRO A 19 -13.158 -0.472 10.756 1.00 0.00 C ATOM 273 C PRO A 19 -12.743 0.988 10.561 1.00 0.00 C ATOM 274 O PRO A 19 -13.546 1.812 10.128 1.00 0.00 O ATOM 275 CB PRO A 19 -14.004 -0.688 12.001 1.00 0.00 C ATOM 276 CG PRO A 19 -13.071 -1.289 13.040 1.00 0.00 C ATOM 277 CD PRO A 19 -11.810 -1.746 12.325 1.00 0.00 C ATOM 0 HA PRO A 19 -13.724 -0.720 9.858 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -14.427 0.253 12.354 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.840 -1.356 11.794 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -12.830 -0.553 13.807 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.550 -2.129 13.543 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -10.921 -1.291 12.761 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.684 -2.826 12.396 1.00 0.00 H new ATOM 285 N GLY A 20 -11.489 1.262 10.890 1.00 0.00 N ATOM 286 CA GLY A 20 -10.958 2.608 10.756 1.00 0.00 C ATOM 287 C GLY A 20 -10.526 2.886 9.315 1.00 0.00 C ATOM 288 O GLY A 20 -10.576 4.027 8.858 1.00 0.00 O ATOM 0 H GLY A 20 -10.826 0.575 11.249 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.714 3.333 11.059 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.107 2.736 11.425 1.00 0.00 H new ATOM 292 N THR A 21 -10.112 1.824 8.640 1.00 0.00 N ATOM 293 CA THR A 21 -9.672 1.939 7.260 1.00 0.00 C ATOM 294 C THR A 21 -8.594 3.018 7.133 1.00 0.00 C ATOM 295 O THR A 21 -8.586 3.782 6.169 1.00 0.00 O ATOM 296 CB THR A 21 -10.903 2.206 6.392 1.00 0.00 C ATOM 297 OG1 THR A 21 -11.844 1.222 6.813 1.00 0.00 O ATOM 298 CG2 THR A 21 -10.660 1.881 4.916 1.00 0.00 C ATOM 0 H THR A 21 -10.072 0.880 9.023 1.00 0.00 H new ATOM 0 HA THR A 21 -9.207 1.016 6.915 1.00 0.00 H new ATOM 0 HB THR A 21 -11.197 3.251 6.490 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.674 1.323 6.302 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.565 2.088 4.344 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.843 2.495 4.538 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.399 0.828 4.814 1.00 0.00 H new ATOM 306 N SER A 22 -7.710 3.044 8.119 1.00 0.00 N ATOM 307 CA SER A 22 -6.630 4.016 8.129 1.00 0.00 C ATOM 308 C SER A 22 -7.173 5.406 7.793 1.00 0.00 C ATOM 309 O SER A 22 -8.278 5.760 8.202 1.00 0.00 O ATOM 310 CB SER A 22 -5.527 3.625 7.143 1.00 0.00 C ATOM 311 OG SER A 22 -5.802 4.089 5.824 1.00 0.00 O ATOM 0 H SER A 22 -7.719 2.408 8.916 1.00 0.00 H new ATOM 0 HA SER A 22 -6.197 4.034 9.129 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.576 4.036 7.481 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.419 2.540 7.131 1.00 0.00 H new ATOM 0 HG SER A 22 -6.761 4.006 5.641 1.00 0.00 H new ATOM 317 N GLU A 23 -6.371 6.157 7.053 1.00 0.00 N ATOM 318 CA GLU A 23 -6.758 7.501 6.657 1.00 0.00 C ATOM 319 C GLU A 23 -7.507 7.467 5.323 1.00 0.00 C ATOM 320 O GLU A 23 -7.233 8.270 4.433 1.00 0.00 O ATOM 321 CB GLU A 23 -5.539 8.422 6.578 1.00 0.00 C ATOM 322 CG GLU A 23 -4.816 8.491 7.925 1.00 0.00 C ATOM 323 CD GLU A 23 -5.745 9.021 9.019 1.00 0.00 C ATOM 324 OE1 GLU A 23 -6.124 10.202 8.992 1.00 0.00 O ATOM 325 OE2 GLU A 23 -6.074 8.159 9.920 1.00 0.00 O ATOM 0 H GLU A 23 -5.455 5.861 6.717 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.428 7.904 7.417 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.854 8.060 5.812 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.853 9.422 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.454 7.500 8.199 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.942 9.137 7.840 1.00 0.00 H new ATOM 333 N ALA A 24 -8.438 6.529 5.228 1.00 0.00 N ATOM 334 CA ALA A 24 -9.228 6.380 4.017 1.00 0.00 C ATOM 335 C ALA A 24 -8.376 5.713 2.936 1.00 0.00 C ATOM 336 O ALA A 24 -8.650 4.584 2.533 1.00 0.00 O ATOM 337 CB ALA A 24 -9.758 7.748 3.581 1.00 0.00 C ATOM 0 H ALA A 24 -8.663 5.865 5.969 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.091 5.739 4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.350 7.636 2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.381 8.166 4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.920 8.418 3.387 1.00 0.00 H new ATOM 343 N ILE A 25 -7.359 6.440 2.497 1.00 0.00 N ATOM 344 CA ILE A 25 -6.465 5.933 1.470 1.00 0.00 C ATOM 345 C ILE A 25 -5.305 5.186 2.132 1.00 0.00 C ATOM 346 O ILE A 25 -4.211 5.730 2.270 1.00 0.00 O ATOM 347 CB ILE A 25 -6.018 7.065 0.542 1.00 0.00 C ATOM 348 CG1 ILE A 25 -7.188 7.989 0.202 1.00 0.00 C ATOM 349 CG2 ILE A 25 -5.341 6.510 -0.713 1.00 0.00 C ATOM 350 CD1 ILE A 25 -8.341 7.205 -0.428 1.00 0.00 C ATOM 0 H ILE A 25 -7.134 7.376 2.834 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.984 5.216 0.834 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.276 7.666 1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.535 8.490 1.106 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.854 8.767 -0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.033 7.335 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.466 5.927 -0.427 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.041 5.872 -1.252 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.160 7.886 -0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.997 6.725 -1.344 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.689 6.444 0.271 1.00 0.00 H new ATOM 362 N CYS A 26 -5.585 3.952 2.525 1.00 0.00 N ATOM 363 CA CYS A 26 -4.579 3.126 3.170 1.00 0.00 C ATOM 364 C CYS A 26 -3.457 2.863 2.164 1.00 0.00 C ATOM 365 O CYS A 26 -2.279 2.920 2.515 1.00 0.00 O ATOM 366 CB CYS A 26 -5.177 1.825 3.710 1.00 0.00 C ATOM 367 SG CYS A 26 -5.865 0.708 2.434 1.00 0.00 S ATOM 0 H CYS A 26 -6.494 3.504 2.409 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.175 3.650 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.406 1.290 4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.966 2.072 4.420 1.00 0.00 H new ATOM 372 N ALA A 27 -3.861 2.582 0.934 1.00 0.00 N ATOM 373 CA ALA A 27 -2.903 2.311 -0.124 1.00 0.00 C ATOM 374 C ALA A 27 -1.763 3.327 -0.047 1.00 0.00 C ATOM 375 O ALA A 27 -0.618 3.006 -0.361 1.00 0.00 O ATOM 376 CB ALA A 27 -3.617 2.337 -1.478 1.00 0.00 C ATOM 0 H ALA A 27 -4.839 2.536 0.647 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.468 1.319 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.899 2.134 -2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.398 1.577 -1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.063 3.319 -1.635 1.00 0.00 H new ATOM 382 N THR A 28 -2.115 4.534 0.373 1.00 0.00 N ATOM 383 CA THR A 28 -1.134 5.599 0.496 1.00 0.00 C ATOM 384 C THR A 28 -0.514 5.595 1.894 1.00 0.00 C ATOM 385 O THR A 28 0.700 5.727 2.039 1.00 0.00 O ATOM 386 CB THR A 28 -1.823 6.918 0.141 1.00 0.00 C ATOM 387 OG1 THR A 28 -2.200 6.757 -1.224 1.00 0.00 O ATOM 388 CG2 THR A 28 -0.851 8.100 0.122 1.00 0.00 C ATOM 0 H THR A 28 -3.066 4.798 0.632 1.00 0.00 H new ATOM 0 HA THR A 28 -0.303 5.453 -0.194 1.00 0.00 H new ATOM 0 HB THR A 28 -2.620 7.115 0.858 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.656 7.567 -1.535 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.391 9.011 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.397 8.213 1.106 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.072 7.919 -0.619 1.00 0.00 H new ATOM 396 N TYR A 29 -1.376 5.441 2.889 1.00 0.00 N ATOM 397 CA TYR A 29 -0.928 5.418 4.271 1.00 0.00 C ATOM 398 C TYR A 29 -0.595 3.992 4.715 1.00 0.00 C ATOM 399 O TYR A 29 -1.001 3.564 5.795 1.00 0.00 O ATOM 400 CB TYR A 29 -2.101 5.938 5.103 1.00 0.00 C ATOM 401 CG TYR A 29 -2.207 7.464 5.145 1.00 0.00 C ATOM 402 CD1 TYR A 29 -2.784 8.145 4.093 1.00 0.00 C ATOM 403 CD2 TYR A 29 -1.724 8.160 6.235 1.00 0.00 C ATOM 404 CE1 TYR A 29 -2.883 9.581 4.132 1.00 0.00 C ATOM 405 CE2 TYR A 29 -1.823 9.596 6.274 1.00 0.00 C ATOM 406 CZ TYR A 29 -2.398 10.235 5.220 1.00 0.00 C ATOM 407 OH TYR A 29 -2.491 11.592 5.257 1.00 0.00 O ATOM 0 H TYR A 29 -2.382 5.331 2.765 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.029 6.022 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.028 5.531 4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.005 5.563 6.122 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.162 7.601 3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.272 7.627 7.059 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.333 10.126 3.315 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.449 10.153 7.121 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.105 11.924 6.094 1.00 0.00 H new ATOM 417 N THR A 30 0.140 3.296 3.860 1.00 0.00 N ATOM 418 CA THR A 30 0.531 1.928 4.152 1.00 0.00 C ATOM 419 C THR A 30 1.975 1.681 3.709 1.00 0.00 C ATOM 420 O THR A 30 2.426 0.537 3.660 1.00 0.00 O ATOM 421 CB THR A 30 -0.478 0.994 3.481 1.00 0.00 C ATOM 422 OG1 THR A 30 -0.142 -0.297 3.981 1.00 0.00 O ATOM 423 CG2 THR A 30 -0.256 0.879 1.971 1.00 0.00 C ATOM 0 H THR A 30 0.475 3.654 2.965 1.00 0.00 H new ATOM 0 HA THR A 30 0.514 1.732 5.224 1.00 0.00 H new ATOM 0 HB THR A 30 -1.489 1.354 3.672 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.815 -0.460 3.848 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.999 0.205 1.544 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.354 1.863 1.513 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.743 0.487 1.779 1.00 0.00 H new ATOM 431 N GLY A 31 2.660 2.771 3.398 1.00 0.00 N ATOM 432 CA GLY A 31 4.043 2.687 2.961 1.00 0.00 C ATOM 433 C GLY A 31 4.128 2.429 1.456 1.00 0.00 C ATOM 434 O GLY A 31 5.144 2.724 0.828 1.00 0.00 O ATOM 0 H GLY A 31 2.283 3.718 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.562 3.614 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.550 1.887 3.500 1.00 0.00 H new ATOM 438 N CYS A 32 3.047 1.881 0.920 1.00 0.00 N ATOM 439 CA CYS A 32 2.987 1.579 -0.500 1.00 0.00 C ATOM 440 C CYS A 32 2.423 2.802 -1.227 1.00 0.00 C ATOM 441 O CYS A 32 2.151 3.827 -0.605 1.00 0.00 O ATOM 442 CB CYS A 32 2.162 0.321 -0.777 1.00 0.00 C ATOM 443 SG CYS A 32 2.632 -1.140 0.221 1.00 0.00 S ATOM 0 H CYS A 32 2.206 1.638 1.444 1.00 0.00 H new ATOM 0 HA CYS A 32 3.989 1.366 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.111 0.545 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.255 0.067 -1.833 1.00 0.00 H new ATOM 448 N ILE A 33 2.266 2.653 -2.534 1.00 0.00 N ATOM 449 CA ILE A 33 1.740 3.732 -3.353 1.00 0.00 C ATOM 450 C ILE A 33 0.662 3.180 -4.286 1.00 0.00 C ATOM 451 O ILE A 33 0.433 1.972 -4.330 1.00 0.00 O ATOM 452 CB ILE A 33 2.875 4.453 -4.083 1.00 0.00 C ATOM 453 CG1 ILE A 33 3.626 3.495 -5.011 1.00 0.00 C ATOM 454 CG2 ILE A 33 3.814 5.143 -3.091 1.00 0.00 C ATOM 455 CD1 ILE A 33 4.700 4.235 -5.810 1.00 0.00 C ATOM 0 H ILE A 33 2.494 1.801 -3.046 1.00 0.00 H new ATOM 0 HA ILE A 33 1.264 4.487 -2.728 1.00 0.00 H new ATOM 0 HB ILE A 33 2.438 5.232 -4.708 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.087 2.701 -4.424 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.923 3.019 -5.694 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.612 5.648 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.254 5.874 -2.508 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.246 4.399 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.219 3.531 -6.461 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.233 5.012 -6.415 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.415 4.689 -5.124 1.00 0.00 H new ATOM 467 N ILE A 34 0.028 4.090 -5.011 1.00 0.00 N ATOM 468 CA ILE A 34 -1.021 3.709 -5.941 1.00 0.00 C ATOM 469 C ILE A 34 -0.449 3.670 -7.360 1.00 0.00 C ATOM 470 O ILE A 34 0.353 4.525 -7.733 1.00 0.00 O ATOM 471 CB ILE A 34 -2.232 4.632 -5.791 1.00 0.00 C ATOM 472 CG1 ILE A 34 -2.849 4.505 -4.397 1.00 0.00 C ATOM 473 CG2 ILE A 34 -3.258 4.375 -6.897 1.00 0.00 C ATOM 474 CD1 ILE A 34 -3.653 5.756 -4.037 1.00 0.00 C ATOM 0 H ILE A 34 0.221 5.091 -4.973 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.384 2.706 -5.715 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.892 5.662 -5.900 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.497 3.629 -4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.061 4.350 -3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.109 5.044 -6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.799 4.557 -7.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.599 3.341 -6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.081 5.640 -3.041 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.997 6.626 -4.051 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.455 5.894 -4.762 1.00 0.00 H new ATOM 486 N ILE A 35 -0.885 2.670 -8.112 1.00 0.00 N ATOM 487 CA ILE A 35 -0.426 2.509 -9.481 1.00 0.00 C ATOM 488 C ILE A 35 -1.616 2.150 -10.374 1.00 0.00 C ATOM 489 O ILE A 35 -2.680 1.784 -9.878 1.00 0.00 O ATOM 490 CB ILE A 35 0.719 1.497 -9.547 1.00 0.00 C ATOM 491 CG1 ILE A 35 0.215 0.127 -10.006 1.00 0.00 C ATOM 492 CG2 ILE A 35 1.458 1.417 -8.209 1.00 0.00 C ATOM 493 CD1 ILE A 35 -0.626 -0.541 -8.916 1.00 0.00 C ATOM 0 H ILE A 35 -1.551 1.964 -7.799 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.015 3.446 -9.857 1.00 0.00 H new ATOM 0 HB ILE A 35 1.437 1.842 -10.291 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.380 0.239 -10.912 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.062 -0.510 -10.258 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.267 0.690 -8.283 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.870 2.395 -7.962 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.764 1.108 -7.428 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.972 -1.513 -9.268 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.020 -0.674 -8.019 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.486 0.087 -8.683 1.00 0.00 H new ATOM 505 N PRO A 36 -1.389 2.271 -11.709 1.00 0.00 N ATOM 506 CA PRO A 36 -2.430 1.964 -12.676 1.00 0.00 C ATOM 507 C PRO A 36 -2.624 0.452 -12.810 1.00 0.00 C ATOM 508 O PRO A 36 -3.723 -0.058 -12.599 1.00 0.00 O ATOM 509 CB PRO A 36 -1.973 2.621 -13.968 1.00 0.00 C ATOM 510 CG PRO A 36 -0.483 2.874 -13.803 1.00 0.00 C ATOM 511 CD PRO A 36 -0.141 2.702 -12.332 1.00 0.00 C ATOM 0 HA PRO A 36 -3.407 2.342 -12.377 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.167 1.975 -14.824 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.510 3.553 -14.143 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.092 2.177 -14.413 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.227 3.879 -14.140 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.647 1.962 -12.193 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.217 3.635 -11.897 1.00 0.00 H new ATOM 519 N GLY A 37 -1.539 -0.223 -13.162 1.00 0.00 N ATOM 520 CA GLY A 37 -1.576 -1.666 -13.327 1.00 0.00 C ATOM 521 C GLY A 37 -0.240 -2.298 -12.932 1.00 0.00 C ATOM 522 O GLY A 37 0.134 -2.287 -11.761 1.00 0.00 O ATOM 0 H GLY A 37 -0.629 0.203 -13.337 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.375 -2.085 -12.716 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.806 -1.911 -14.364 1.00 0.00 H new ATOM 526 N ALA A 38 0.444 -2.833 -13.933 1.00 0.00 N ATOM 527 CA ALA A 38 1.731 -3.468 -13.705 1.00 0.00 C ATOM 528 C ALA A 38 2.849 -2.489 -14.067 1.00 0.00 C ATOM 529 O ALA A 38 4.025 -2.851 -14.052 1.00 0.00 O ATOM 530 CB ALA A 38 1.809 -4.767 -14.510 1.00 0.00 C ATOM 0 H ALA A 38 0.131 -2.840 -14.904 1.00 0.00 H new ATOM 0 HA ALA A 38 1.850 -3.729 -12.653 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.774 -5.244 -14.339 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.011 -5.439 -14.194 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.697 -4.545 -15.571 1.00 0.00 H new ATOM 536 N THR A 39 2.444 -1.268 -14.385 1.00 0.00 N ATOM 537 CA THR A 39 3.397 -0.235 -14.751 1.00 0.00 C ATOM 538 C THR A 39 3.661 0.692 -13.562 1.00 0.00 C ATOM 539 O THR A 39 3.207 1.835 -13.548 1.00 0.00 O ATOM 540 CB THR A 39 2.855 0.495 -15.981 1.00 0.00 C ATOM 541 OG1 THR A 39 2.677 -0.538 -16.947 1.00 0.00 O ATOM 542 CG2 THR A 39 3.891 1.424 -16.615 1.00 0.00 C ATOM 0 H THR A 39 1.468 -0.971 -14.397 1.00 0.00 H new ATOM 0 HA THR A 39 4.365 -0.664 -15.010 1.00 0.00 H new ATOM 0 HB THR A 39 1.974 1.072 -15.701 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.326 -0.153 -17.777 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.454 1.917 -17.484 1.00 0.00 H new ATOM 0 HG22 THR A 39 4.199 2.175 -15.888 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.759 0.843 -16.926 1.00 0.00 H new ATOM 550 N CYS A 40 4.395 0.164 -12.593 1.00 0.00 N ATOM 551 CA CYS A 40 4.726 0.930 -11.403 1.00 0.00 C ATOM 552 C CYS A 40 5.787 1.966 -11.778 1.00 0.00 C ATOM 553 O CYS A 40 6.567 1.753 -12.705 1.00 0.00 O ATOM 554 CB CYS A 40 5.189 0.026 -10.260 1.00 0.00 C ATOM 555 SG CYS A 40 3.898 -1.083 -9.587 1.00 0.00 S ATOM 0 H CYS A 40 4.770 -0.785 -12.608 1.00 0.00 H new ATOM 0 HA CYS A 40 3.836 1.441 -11.036 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.023 -0.582 -10.611 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.568 0.651 -9.452 1.00 0.00 H new ATOM 560 N PRO A 41 5.783 3.094 -11.018 1.00 0.00 N ATOM 561 CA PRO A 41 6.737 4.163 -11.261 1.00 0.00 C ATOM 562 C PRO A 41 8.128 3.783 -10.751 1.00 0.00 C ATOM 563 O PRO A 41 8.328 2.680 -10.245 1.00 0.00 O ATOM 564 CB PRO A 41 6.155 5.376 -10.553 1.00 0.00 C ATOM 565 CG PRO A 41 5.144 4.833 -9.557 1.00 0.00 C ATOM 566 CD PRO A 41 4.874 3.380 -9.912 1.00 0.00 C ATOM 0 HA PRO A 41 6.880 4.367 -12.322 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.935 5.944 -10.047 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.679 6.052 -11.264 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.529 4.912 -8.540 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.222 5.413 -9.595 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.064 2.723 -9.063 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.835 3.230 -10.205 1.00 0.00 H new ATOM 574 N GLY A 42 9.054 4.719 -10.901 1.00 0.00 N ATOM 575 CA GLY A 42 10.421 4.496 -10.462 1.00 0.00 C ATOM 576 C GLY A 42 10.556 4.720 -8.955 1.00 0.00 C ATOM 577 O GLY A 42 11.437 5.454 -8.509 1.00 0.00 O ATOM 0 H GLY A 42 8.884 5.633 -11.320 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.725 3.479 -10.711 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.092 5.169 -10.995 1.00 0.00 H new ATOM 581 N ASP A 43 9.671 4.073 -8.211 1.00 0.00 N ATOM 582 CA ASP A 43 9.681 4.192 -6.763 1.00 0.00 C ATOM 583 C ASP A 43 10.140 2.867 -6.149 1.00 0.00 C ATOM 584 O ASP A 43 11.089 2.838 -5.367 1.00 0.00 O ATOM 585 CB ASP A 43 8.281 4.501 -6.226 1.00 0.00 C ATOM 586 CG ASP A 43 7.794 5.929 -6.477 1.00 0.00 C ATOM 587 OD1 ASP A 43 7.349 6.624 -5.551 1.00 0.00 O ATOM 588 OD2 ASP A 43 7.885 6.330 -7.700 1.00 0.00 O ATOM 0 H ASP A 43 8.942 3.465 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 43 10.358 5.004 -6.497 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.573 3.807 -6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.270 4.313 -5.152 1.00 0.00 H new ATOM 594 N TYR A 44 9.446 1.804 -6.528 1.00 0.00 N ATOM 595 CA TYR A 44 9.771 0.480 -6.025 1.00 0.00 C ATOM 596 C TYR A 44 10.015 -0.499 -7.175 1.00 0.00 C ATOM 597 O TYR A 44 11.041 -1.176 -7.211 1.00 0.00 O ATOM 598 CB TYR A 44 8.548 0.020 -5.229 1.00 0.00 C ATOM 599 CG TYR A 44 8.143 0.973 -4.103 1.00 0.00 C ATOM 600 CD1 TYR A 44 9.112 1.567 -3.320 1.00 0.00 C ATOM 601 CD2 TYR A 44 6.809 1.238 -3.871 1.00 0.00 C ATOM 602 CE1 TYR A 44 8.730 2.464 -2.261 1.00 0.00 C ATOM 603 CE2 TYR A 44 6.427 2.136 -2.811 1.00 0.00 C ATOM 604 CZ TYR A 44 7.407 2.704 -2.058 1.00 0.00 C ATOM 605 OH TYR A 44 7.046 3.552 -1.057 1.00 0.00 O ATOM 0 H TYR A 44 8.660 1.833 -7.177 1.00 0.00 H new ATOM 0 HA TYR A 44 10.677 0.511 -5.419 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.706 -0.098 -5.912 1.00 0.00 H new ATOM 0 HB3 TYR A 44 8.753 -0.962 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.156 1.359 -3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.051 0.772 -4.484 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.478 2.936 -1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.387 2.353 -2.619 1.00 0.00 H new ATOM 0 HH TYR A 44 6.377 3.119 -0.487 1.00 0.00 H new ATOM 615 N ALA A 45 9.055 -0.542 -8.087 1.00 0.00 N ATOM 616 CA ALA A 45 9.152 -1.426 -9.235 1.00 0.00 C ATOM 617 C ALA A 45 9.391 -2.858 -8.752 1.00 0.00 C ATOM 618 O ALA A 45 10.531 -3.314 -8.690 1.00 0.00 O ATOM 619 CB ALA A 45 10.261 -0.933 -10.167 1.00 0.00 C ATOM 0 H ALA A 45 8.206 0.022 -8.054 1.00 0.00 H new ATOM 0 HA ALA A 45 8.222 -1.420 -9.803 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.334 -1.597 -11.029 1.00 0.00 H new ATOM 0 HB2 ALA A 45 10.030 0.077 -10.505 1.00 0.00 H new ATOM 0 HB3 ALA A 45 11.211 -0.928 -9.632 1.00 0.00 H new ATOM 625 N ASN A 46 8.296 -3.528 -8.422 1.00 0.00 N ATOM 626 CA ASN A 46 8.372 -4.898 -7.946 1.00 0.00 C ATOM 627 C ASN A 46 8.033 -5.852 -9.094 1.00 0.00 C ATOM 628 O ASN A 46 7.912 -7.058 -8.888 1.00 0.00 O ATOM 629 CB ASN A 46 7.370 -5.145 -6.816 1.00 0.00 C ATOM 630 CG ASN A 46 7.551 -4.124 -5.691 1.00 0.00 C ATOM 631 OD1 ASN A 46 6.735 -3.241 -5.482 1.00 0.00 O ATOM 632 ND2 ASN A 46 8.662 -4.293 -4.980 1.00 0.00 N ATOM 0 H ASN A 46 7.351 -3.147 -8.475 1.00 0.00 H new ATOM 0 HA ASN A 46 9.383 -5.071 -7.577 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.354 -5.085 -7.206 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.501 -6.153 -6.422 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.873 -3.663 -4.206 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.303 -5.053 -5.208 1.00 0.00 H new