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 Set 1.1: A 1 THR OG1 : rot 180:sc= 0.0728 USER MOD Set 1.2: A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -149:sc= 0.118 (180deg=-0.0629) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0236 K(o=-0.024,f=-1.1) USER MOD Single : A 14 ASN : amide:sc=-0.00158 K(o=-0.0016,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 121:sc= 0.013 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 90:sc= 1.24 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.00586 X(o=0.0059,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.105 -3.557 7.780 1.00 0.00 N ATOM 2 CA THR A 1 -6.073 -3.224 6.714 1.00 0.00 C ATOM 3 C THR A 1 -5.373 -2.935 5.392 1.00 0.00 C ATOM 4 O THR A 1 -5.872 -3.299 4.329 1.00 0.00 O ATOM 5 CB THR A 1 -6.928 -2.005 7.107 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.099 -1.001 7.711 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.033 -2.398 8.070 1.00 0.00 C ATOM 0 H1 THR A 1 -5.542 -4.220 8.451 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.262 -3.996 7.358 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.829 -2.689 8.282 1.00 0.00 H new ATOM 0 HA THR A 1 -6.717 -4.094 6.589 1.00 0.00 H new ATOM 0 HB THR A 1 -7.386 -1.608 6.201 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.648 -0.228 7.957 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.620 -1.517 8.330 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.679 -3.139 7.599 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.595 -2.821 8.974 1.00 0.00 H new ATOM 17 N THR A 2 -4.225 -2.281 5.450 1.00 0.00 N ATOM 18 CA THR A 2 -3.492 -1.932 4.238 1.00 0.00 C ATOM 19 C THR A 2 -2.486 -3.025 3.873 1.00 0.00 C ATOM 20 O THR A 2 -1.668 -3.437 4.695 1.00 0.00 O ATOM 21 CB THR A 2 -2.765 -0.585 4.399 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.667 0.381 4.959 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.243 -0.072 3.063 1.00 0.00 C ATOM 0 H THR A 2 -3.780 -1.981 6.317 1.00 0.00 H new ATOM 0 HA THR A 2 -4.219 -1.841 3.431 1.00 0.00 H new ATOM 0 HB THR A 2 -1.914 -0.736 5.063 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.204 1.239 5.063 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.735 0.881 3.212 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.543 -0.795 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.077 0.066 2.375 1.00 0.00 H new ATOM 31 N CYS A 3 -2.566 -3.493 2.637 1.00 0.00 N ATOM 32 CA CYS A 3 -1.688 -4.544 2.146 1.00 0.00 C ATOM 33 C CYS A 3 -0.992 -4.094 0.871 1.00 0.00 C ATOM 34 O CYS A 3 -1.628 -3.920 -0.170 1.00 0.00 O ATOM 35 CB CYS A 3 -2.478 -5.823 1.880 1.00 0.00 C ATOM 36 SG CYS A 3 -3.235 -6.551 3.359 1.00 0.00 S ATOM 0 H CYS A 3 -3.239 -3.157 1.948 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.938 -4.748 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.261 -5.608 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.814 -6.559 1.426 1.00 0.00 H new ATOM 41 N CYS A 4 0.310 -3.895 0.959 1.00 0.00 N ATOM 42 CA CYS A 4 1.082 -3.433 -0.180 1.00 0.00 C ATOM 43 C CYS A 4 1.794 -4.608 -0.847 1.00 0.00 C ATOM 44 O CYS A 4 1.969 -5.665 -0.235 1.00 0.00 O ATOM 45 CB CYS A 4 2.093 -2.362 0.258 1.00 0.00 C ATOM 46 SG CYS A 4 1.344 -0.812 0.876 1.00 0.00 S ATOM 0 H CYS A 4 0.856 -4.046 1.808 1.00 0.00 H new ATOM 0 HA CYS A 4 0.403 -2.985 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.728 -2.779 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.740 -2.125 -0.587 1.00 0.00 H new ATOM 51 N PRO A 5 2.182 -4.445 -2.125 1.00 0.00 N ATOM 52 CA PRO A 5 2.891 -5.477 -2.893 1.00 0.00 C ATOM 53 C PRO A 5 4.304 -5.731 -2.362 1.00 0.00 C ATOM 54 O PRO A 5 4.548 -5.675 -1.161 1.00 0.00 O ATOM 55 CB PRO A 5 2.955 -4.893 -4.315 1.00 0.00 C ATOM 56 CG PRO A 5 1.990 -3.760 -4.330 1.00 0.00 C ATOM 57 CD PRO A 5 1.945 -3.240 -2.927 1.00 0.00 C ATOM 0 HA PRO A 5 2.384 -6.440 -2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.963 -4.552 -4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.689 -5.644 -5.059 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.311 -2.983 -5.024 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.004 -4.091 -4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.708 -2.482 -2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.983 -2.783 -2.696 1.00 0.00 H new ATOM 65 N SER A 6 5.227 -6.012 -3.280 1.00 0.00 N ATOM 66 CA SER A 6 6.612 -6.331 -2.942 1.00 0.00 C ATOM 67 C SER A 6 7.217 -5.317 -1.959 1.00 0.00 C ATOM 68 O SER A 6 6.799 -4.161 -1.908 1.00 0.00 O ATOM 69 CB SER A 6 7.437 -6.385 -4.231 1.00 0.00 C ATOM 70 OG SER A 6 8.759 -6.819 -3.980 1.00 0.00 O ATOM 0 H SER A 6 5.034 -6.025 -4.282 1.00 0.00 H new ATOM 0 HA SER A 6 6.630 -7.300 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.960 -7.059 -4.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.458 -5.398 -4.693 1.00 0.00 H new ATOM 0 HG SER A 6 9.260 -6.845 -4.822 1.00 0.00 H new ATOM 76 N ILE A 7 8.227 -5.769 -1.207 1.00 0.00 N ATOM 77 CA ILE A 7 8.851 -4.981 -0.136 1.00 0.00 C ATOM 78 C ILE A 7 9.282 -3.598 -0.628 1.00 0.00 C ATOM 79 O ILE A 7 9.204 -2.616 0.110 1.00 0.00 O ATOM 80 CB ILE A 7 10.084 -5.718 0.439 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.710 -7.151 0.833 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.657 -4.964 1.638 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.885 -7.992 1.298 1.00 0.00 C ATOM 0 H ILE A 7 8.637 -6.696 -1.324 1.00 0.00 H new ATOM 0 HA ILE A 7 8.100 -4.856 0.644 1.00 0.00 H new ATOM 0 HB ILE A 7 10.852 -5.758 -0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.965 -7.115 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.242 -7.641 -0.021 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.523 -5.501 2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.959 -3.964 1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.898 -4.889 2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.537 -8.992 1.558 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.622 -8.061 0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.341 -7.528 2.172 1.00 0.00 H new ATOM 95 N VAL A 8 9.719 -3.531 -1.880 1.00 0.00 N ATOM 96 CA VAL A 8 10.164 -2.272 -2.469 1.00 0.00 C ATOM 97 C VAL A 8 9.020 -1.260 -2.513 1.00 0.00 C ATOM 98 O VAL A 8 9.222 -0.064 -2.301 1.00 0.00 O ATOM 99 CB VAL A 8 10.708 -2.477 -3.900 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.288 -1.181 -4.457 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.747 -3.584 -3.921 1.00 0.00 C ATOM 0 H VAL A 8 9.775 -4.333 -2.508 1.00 0.00 H new ATOM 0 HA VAL A 8 10.967 -1.891 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 8 9.876 -2.773 -4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.664 -1.354 -5.465 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.511 -0.417 -4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.105 -0.844 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.119 -3.714 -4.937 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.574 -3.319 -3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.294 -4.514 -3.578 1.00 0.00 H new ATOM 111 N ALA A 9 7.812 -1.756 -2.765 1.00 0.00 N ATOM 112 CA ALA A 9 6.638 -0.898 -2.874 1.00 0.00 C ATOM 113 C ALA A 9 6.276 -0.302 -1.522 1.00 0.00 C ATOM 114 O ALA A 9 5.751 0.809 -1.446 1.00 0.00 O ATOM 115 CB ALA A 9 5.459 -1.670 -3.441 1.00 0.00 C ATOM 0 H ALA A 9 7.621 -2.749 -2.898 1.00 0.00 H new ATOM 0 HA ALA A 9 6.880 -0.083 -3.556 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.594 -1.011 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.713 -2.046 -4.432 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.223 -2.508 -2.785 1.00 0.00 H new ATOM 121 N ARG A 10 6.555 -1.045 -0.455 1.00 0.00 N ATOM 122 CA ARG A 10 6.349 -0.535 0.896 1.00 0.00 C ATOM 123 C ARG A 10 7.164 0.742 1.091 1.00 0.00 C ATOM 124 O ARG A 10 6.653 1.753 1.575 1.00 0.00 O ATOM 125 CB ARG A 10 6.764 -1.577 1.940 1.00 0.00 C ATOM 126 CG ARG A 10 6.777 -1.033 3.364 1.00 0.00 C ATOM 127 CD ARG A 10 5.397 -1.050 4.003 1.00 0.00 C ATOM 128 NE ARG A 10 5.148 -2.316 4.682 1.00 0.00 N ATOM 129 CZ ARG A 10 4.967 -2.424 5.997 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.831 -1.343 6.751 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.918 -3.615 6.567 1.00 0.00 N ATOM 0 H ARG A 10 6.922 -1.996 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 10 5.289 -0.318 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.081 -2.425 1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.757 -1.953 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.463 -1.625 3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.159 -0.012 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.313 -0.229 4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.637 -0.888 3.239 1.00 0.00 H new ATOM 0 HE ARG A 10 5.110 -3.166 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.864 -0.417 6.325 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.693 -1.437 7.757 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.019 -4.457 6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.779 -3.693 7.575 1.00 0.00 H new ATOM 145 N SER A 11 8.428 0.685 0.691 1.00 0.00 N ATOM 146 CA SER A 11 9.327 1.819 0.819 1.00 0.00 C ATOM 147 C SER A 11 8.865 2.989 -0.047 1.00 0.00 C ATOM 148 O SER A 11 8.868 4.136 0.398 1.00 0.00 O ATOM 149 CB SER A 11 10.743 1.405 0.423 1.00 0.00 C ATOM 150 OG SER A 11 11.114 0.197 1.064 1.00 0.00 O ATOM 0 H SER A 11 8.854 -0.142 0.273 1.00 0.00 H new ATOM 0 HA SER A 11 9.321 2.144 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.801 1.280 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.445 2.194 0.691 1.00 0.00 H new ATOM 0 HG SER A 11 12.023 -0.050 0.795 1.00 0.00 H new ATOM 156 N ASN A 12 8.460 2.687 -1.276 1.00 0.00 N ATOM 157 CA ASN A 12 8.005 3.715 -2.212 1.00 0.00 C ATOM 158 C ASN A 12 6.766 4.424 -1.687 1.00 0.00 C ATOM 159 O ASN A 12 6.640 5.643 -1.807 1.00 0.00 O ATOM 160 CB ASN A 12 7.719 3.112 -3.591 1.00 0.00 C ATOM 161 CG ASN A 12 8.986 2.658 -4.292 1.00 0.00 C ATOM 162 OD1 ASN A 12 10.064 3.201 -4.056 1.00 0.00 O ATOM 163 ND2 ASN A 12 8.865 1.675 -5.173 1.00 0.00 N ATOM 0 H ASN A 12 8.437 1.738 -1.650 1.00 0.00 H new ATOM 0 HA ASN A 12 8.807 4.447 -2.311 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.043 2.264 -3.482 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.208 3.850 -4.209 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.684 1.344 -5.683 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.953 1.250 -5.341 1.00 0.00 H new ATOM 170 N PHE A 13 5.867 3.657 -1.085 1.00 0.00 N ATOM 171 CA PHE A 13 4.643 4.205 -0.515 1.00 0.00 C ATOM 172 C PHE A 13 4.967 5.225 0.575 1.00 0.00 C ATOM 173 O PHE A 13 4.344 6.287 0.661 1.00 0.00 O ATOM 174 CB PHE A 13 3.778 3.082 0.063 1.00 0.00 C ATOM 175 CG PHE A 13 2.440 3.551 0.556 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.400 3.760 -0.335 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.220 3.781 1.905 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.170 4.200 0.109 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.993 4.222 2.353 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.035 4.427 1.454 1.00 0.00 C ATOM 0 H PHE A 13 5.963 2.647 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 13 4.090 4.707 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.628 2.319 -0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.314 2.608 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.554 3.577 -1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.018 3.613 2.613 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.631 4.366 -0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.836 4.407 3.405 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.999 4.765 1.804 1.00 0.00 H new ATOM 190 N ASN A 14 5.958 4.899 1.395 1.00 0.00 N ATOM 191 CA ASN A 14 6.387 5.792 2.467 1.00 0.00 C ATOM 192 C ASN A 14 6.977 7.075 1.899 1.00 0.00 C ATOM 193 O ASN A 14 6.882 8.135 2.514 1.00 0.00 O ATOM 194 CB ASN A 14 7.412 5.104 3.375 1.00 0.00 C ATOM 195 CG ASN A 14 6.803 3.986 4.201 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.619 4.013 4.529 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.613 3.002 4.560 1.00 0.00 N ATOM 0 H ASN A 14 6.480 4.024 1.340 1.00 0.00 H new ATOM 0 HA ASN A 14 5.508 6.043 3.061 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.220 4.701 2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.855 5.844 4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.260 2.232 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.590 3.014 4.269 1.00 0.00 H new ATOM 204 N VAL A 15 7.572 6.977 0.721 1.00 0.00 N ATOM 205 CA VAL A 15 8.147 8.138 0.055 1.00 0.00 C ATOM 206 C VAL A 15 7.049 9.004 -0.563 1.00 0.00 C ATOM 207 O VAL A 15 7.114 10.232 -0.504 1.00 0.00 O ATOM 208 CB VAL A 15 9.162 7.717 -1.038 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.707 8.926 -1.781 1.00 0.00 C ATOM 210 CG2 VAL A 15 10.306 6.914 -0.435 1.00 0.00 C ATOM 0 H VAL A 15 7.670 6.103 0.204 1.00 0.00 H new ATOM 0 HA VAL A 15 8.677 8.719 0.810 1.00 0.00 H new ATOM 0 HB VAL A 15 8.631 7.088 -1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.416 8.597 -2.541 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.886 9.460 -2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.211 9.589 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.005 6.630 -1.221 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.823 7.520 0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.910 6.016 0.040 1.00 0.00 H new ATOM 220 N CYS A 16 6.034 8.365 -1.139 1.00 0.00 N ATOM 221 CA CYS A 16 4.936 9.086 -1.781 1.00 0.00 C ATOM 222 C CYS A 16 4.163 9.930 -0.770 1.00 0.00 C ATOM 223 O CYS A 16 3.852 11.091 -1.027 1.00 0.00 O ATOM 224 CB CYS A 16 3.976 8.114 -2.482 1.00 0.00 C ATOM 225 SG CYS A 16 2.686 8.934 -3.483 1.00 0.00 S ATOM 0 H CYS A 16 5.948 7.349 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 16 5.376 9.749 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.553 7.450 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.495 7.489 -1.730 1.00 0.00 H new ATOM 230 N ARG A 17 3.879 9.358 0.393 1.00 0.00 N ATOM 231 CA ARG A 17 3.039 10.031 1.380 1.00 0.00 C ATOM 232 C ARG A 17 3.858 10.986 2.249 1.00 0.00 C ATOM 233 O ARG A 17 3.307 11.699 3.087 1.00 0.00 O ATOM 234 CB ARG A 17 2.329 9.001 2.260 1.00 0.00 C ATOM 235 CG ARG A 17 0.979 9.474 2.777 1.00 0.00 C ATOM 236 CD ARG A 17 0.309 8.425 3.654 1.00 0.00 C ATOM 237 NE ARG A 17 0.787 8.468 5.037 1.00 0.00 N ATOM 238 CZ ARG A 17 0.227 7.791 6.042 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.769 6.941 5.808 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.665 7.962 7.282 1.00 0.00 N ATOM 0 H ARG A 17 4.214 8.437 0.676 1.00 0.00 H new ATOM 0 HA ARG A 17 2.295 10.618 0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.190 8.082 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.969 8.756 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.110 10.394 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.330 9.711 1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.770 8.579 3.640 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.495 7.435 3.238 1.00 0.00 H new ATOM 0 HE ARG A 17 1.598 9.051 5.245 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.109 6.803 4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.193 6.427 6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.430 8.611 7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.237 7.445 8.050 1.00 0.00 H new ATOM 254 N LEU A 18 5.169 11.009 2.037 1.00 0.00 N ATOM 255 CA LEU A 18 6.058 11.848 2.839 1.00 0.00 C ATOM 256 C LEU A 18 5.800 13.352 2.621 1.00 0.00 C ATOM 257 O LEU A 18 5.622 14.085 3.594 1.00 0.00 O ATOM 258 CB LEU A 18 7.527 11.512 2.550 1.00 0.00 C ATOM 259 CG LEU A 18 8.567 12.313 3.349 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.409 12.053 4.841 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.977 11.957 2.891 1.00 0.00 C ATOM 0 H LEU A 18 5.641 10.459 1.319 1.00 0.00 H new ATOM 0 HA LEU A 18 5.841 11.630 3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.683 10.452 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.714 11.669 1.488 1.00 0.00 H new ATOM 0 HG LEU A 18 8.401 13.375 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.153 12.628 5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.411 12.353 5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.550 10.991 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.702 12.532 3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.152 10.893 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.086 12.191 1.832 1.00 0.00 H new ATOM 273 N PRO A 19 5.763 13.849 1.356 1.00 0.00 N ATOM 274 CA PRO A 19 5.576 15.278 1.076 1.00 0.00 C ATOM 275 C PRO A 19 4.130 15.736 1.263 1.00 0.00 C ATOM 276 O PRO A 19 3.717 16.752 0.704 1.00 0.00 O ATOM 277 CB PRO A 19 5.991 15.431 -0.400 1.00 0.00 C ATOM 278 CG PRO A 19 6.505 14.096 -0.828 1.00 0.00 C ATOM 279 CD PRO A 19 5.900 13.092 0.104 1.00 0.00 C ATOM 0 HA PRO A 19 6.161 15.890 1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.143 15.737 -1.013 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.758 16.198 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.226 13.885 -1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.593 14.065 -0.779 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.937 12.733 -0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.540 12.218 0.228 1.00 0.00 H new ATOM 287 N GLY A 20 3.369 14.997 2.056 1.00 0.00 N ATOM 288 CA GLY A 20 1.988 15.357 2.301 1.00 0.00 C ATOM 289 C GLY A 20 1.095 15.048 1.117 1.00 0.00 C ATOM 290 O GLY A 20 0.104 15.734 0.877 1.00 0.00 O ATOM 0 H GLY A 20 3.684 14.153 2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.625 14.820 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.927 16.421 2.531 1.00 0.00 H new ATOM 294 N THR A 21 1.456 14.024 0.370 1.00 0.00 N ATOM 295 CA THR A 21 0.664 13.591 -0.763 1.00 0.00 C ATOM 296 C THR A 21 -0.441 12.649 -0.287 1.00 0.00 C ATOM 297 O THR A 21 -0.205 11.794 0.568 1.00 0.00 O ATOM 298 CB THR A 21 1.565 12.895 -1.802 1.00 0.00 C ATOM 299 OG1 THR A 21 2.694 13.734 -2.081 1.00 0.00 O ATOM 300 CG2 THR A 21 0.823 12.613 -3.098 1.00 0.00 C ATOM 0 H THR A 21 2.299 13.473 0.529 1.00 0.00 H new ATOM 0 HA THR A 21 0.204 14.458 -1.236 1.00 0.00 H new ATOM 0 HB THR A 21 1.885 11.941 -1.384 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.520 13.253 -1.865 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.495 12.122 -3.802 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.029 11.963 -2.896 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.470 13.551 -3.527 1.00 0.00 H new ATOM 308 N PRO A 22 -1.674 12.832 -0.802 1.00 0.00 N ATOM 309 CA PRO A 22 -2.830 12.015 -0.417 1.00 0.00 C ATOM 310 C PRO A 22 -2.548 10.516 -0.484 1.00 0.00 C ATOM 311 O PRO A 22 -1.968 10.017 -1.454 1.00 0.00 O ATOM 312 CB PRO A 22 -3.888 12.402 -1.444 1.00 0.00 C ATOM 313 CG PRO A 22 -3.537 13.792 -1.839 1.00 0.00 C ATOM 314 CD PRO A 22 -2.036 13.857 -1.800 1.00 0.00 C ATOM 0 HA PRO A 22 -3.124 12.195 0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.872 11.730 -2.302 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.890 12.352 -1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.913 14.023 -2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.979 14.517 -1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.599 13.640 -2.775 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.684 14.846 -1.506 1.00 0.00 H new ATOM 322 N GLU A 23 -2.992 9.805 0.542 1.00 0.00 N ATOM 323 CA GLU A 23 -2.704 8.385 0.683 1.00 0.00 C ATOM 324 C GLU A 23 -3.482 7.572 -0.338 1.00 0.00 C ATOM 325 O GLU A 23 -2.986 6.571 -0.856 1.00 0.00 O ATOM 326 CB GLU A 23 -3.005 7.898 2.112 1.00 0.00 C ATOM 327 CG GLU A 23 -3.927 8.808 2.921 1.00 0.00 C ATOM 328 CD GLU A 23 -5.339 8.867 2.374 1.00 0.00 C ATOM 329 OE1 GLU A 23 -5.578 9.659 1.434 1.00 0.00 O ATOM 330 OE2 GLU A 23 -6.201 8.127 2.883 1.00 0.00 O ATOM 0 H GLU A 23 -3.559 10.193 1.296 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.640 8.239 0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.455 6.907 2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.063 7.790 2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.958 8.458 3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.509 9.814 2.939 1.00 0.00 H new ATOM 337 N ALA A 24 -4.693 8.020 -0.635 1.00 0.00 N ATOM 338 CA ALA A 24 -5.537 7.362 -1.623 1.00 0.00 C ATOM 339 C ALA A 24 -4.862 7.347 -2.990 1.00 0.00 C ATOM 340 O ALA A 24 -4.868 6.333 -3.690 1.00 0.00 O ATOM 341 CB ALA A 24 -6.891 8.051 -1.704 1.00 0.00 C ATOM 0 H ALA A 24 -5.116 8.842 -0.203 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.690 6.329 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.511 7.549 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.381 8.006 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.752 9.093 -1.992 1.00 0.00 H new ATOM 347 N LEU A 25 -4.267 8.473 -3.357 1.00 0.00 N ATOM 348 CA LEU A 25 -3.571 8.596 -4.612 1.00 0.00 C ATOM 349 C LEU A 25 -2.327 7.712 -4.626 1.00 0.00 C ATOM 350 O LEU A 25 -2.067 7.004 -5.603 1.00 0.00 O ATOM 351 CB LEU A 25 -3.198 10.059 -4.834 1.00 0.00 C ATOM 352 CG LEU A 25 -2.235 10.308 -5.982 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.881 9.957 -7.315 1.00 0.00 C ATOM 354 CD2 LEU A 25 -1.749 11.751 -5.974 1.00 0.00 C ATOM 0 H LEU A 25 -4.258 9.320 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.222 8.264 -5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.110 10.628 -5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.756 10.449 -3.917 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.369 9.660 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.173 10.143 -8.123 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.164 8.904 -7.316 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.769 10.572 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.060 11.908 -6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.601 12.423 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.237 11.957 -5.034 1.00 0.00 H new ATOM 366 N CYS A 26 -1.571 7.740 -3.533 1.00 0.00 N ATOM 367 CA CYS A 26 -0.348 6.949 -3.436 1.00 0.00 C ATOM 368 C CYS A 26 -0.665 5.461 -3.408 1.00 0.00 C ATOM 369 O CYS A 26 0.129 4.645 -3.878 1.00 0.00 O ATOM 370 CB CYS A 26 0.462 7.341 -2.196 1.00 0.00 C ATOM 371 SG CYS A 26 1.090 9.048 -2.233 1.00 0.00 S ATOM 0 H CYS A 26 -1.782 8.298 -2.706 1.00 0.00 H new ATOM 0 HA CYS A 26 0.253 7.158 -4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.162 7.213 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.304 6.657 -2.093 1.00 0.00 H new ATOM 376 N ALA A 27 -1.829 5.111 -2.874 1.00 0.00 N ATOM 377 CA ALA A 27 -2.264 3.723 -2.840 1.00 0.00 C ATOM 378 C ALA A 27 -2.322 3.147 -4.252 1.00 0.00 C ATOM 379 O ALA A 27 -1.678 2.140 -4.547 1.00 0.00 O ATOM 380 CB ALA A 27 -3.618 3.603 -2.153 1.00 0.00 C ATOM 0 H ALA A 27 -2.487 5.770 -2.459 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.538 3.148 -2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.927 2.558 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.542 3.974 -1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.356 4.191 -2.698 1.00 0.00 H new ATOM 386 N THR A 28 -3.064 3.814 -5.128 1.00 0.00 N ATOM 387 CA THR A 28 -3.195 3.392 -6.517 1.00 0.00 C ATOM 388 C THR A 28 -1.855 3.488 -7.248 1.00 0.00 C ATOM 389 O THR A 28 -1.524 2.638 -8.073 1.00 0.00 O ATOM 390 CB THR A 28 -4.245 4.260 -7.242 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.407 4.393 -6.412 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.641 3.654 -8.582 1.00 0.00 C ATOM 0 H THR A 28 -3.589 4.658 -4.897 1.00 0.00 H new ATOM 0 HA THR A 28 -3.520 2.352 -6.523 1.00 0.00 H new ATOM 0 HB THR A 28 -3.805 5.239 -7.432 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.075 4.945 -6.870 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.382 4.291 -9.065 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.760 3.574 -9.219 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.065 2.662 -8.422 1.00 0.00 H new ATOM 400 N TYR A 29 -1.082 4.518 -6.916 1.00 0.00 N ATOM 401 CA TYR A 29 0.210 4.761 -7.554 1.00 0.00 C ATOM 402 C TYR A 29 1.193 3.629 -7.276 1.00 0.00 C ATOM 403 O TYR A 29 1.995 3.266 -8.135 1.00 0.00 O ATOM 404 CB TYR A 29 0.801 6.080 -7.050 1.00 0.00 C ATOM 405 CG TYR A 29 1.886 6.650 -7.939 1.00 0.00 C ATOM 406 CD1 TYR A 29 1.572 7.235 -9.159 1.00 0.00 C ATOM 407 CD2 TYR A 29 3.224 6.608 -7.557 1.00 0.00 C ATOM 408 CE1 TYR A 29 2.555 7.765 -9.972 1.00 0.00 C ATOM 409 CE2 TYR A 29 4.215 7.135 -8.366 1.00 0.00 C ATOM 410 CZ TYR A 29 3.875 7.711 -9.575 1.00 0.00 C ATOM 411 OH TYR A 29 4.855 8.236 -10.383 1.00 0.00 O ATOM 0 H TYR A 29 -1.330 5.204 -6.203 1.00 0.00 H new ATOM 0 HA TYR A 29 0.044 4.814 -8.630 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.000 6.813 -6.957 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.209 5.925 -6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.541 7.276 -9.478 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.493 6.157 -6.613 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.291 8.220 -10.915 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.248 7.096 -8.054 1.00 0.00 H new ATOM 0 HH TYR A 29 5.729 8.118 -9.956 1.00 0.00 H new ATOM 421 N THR A 30 1.125 3.074 -6.075 1.00 0.00 N ATOM 422 CA THR A 30 2.068 2.056 -5.654 1.00 0.00 C ATOM 423 C THR A 30 1.468 0.660 -5.823 1.00 0.00 C ATOM 424 O THR A 30 2.165 -0.350 -5.731 1.00 0.00 O ATOM 425 CB THR A 30 2.475 2.285 -4.185 1.00 0.00 C ATOM 426 OG1 THR A 30 2.567 3.691 -3.927 1.00 0.00 O ATOM 427 CG2 THR A 30 3.816 1.646 -3.880 1.00 0.00 C ATOM 0 H THR A 30 0.423 3.314 -5.375 1.00 0.00 H new ATOM 0 HA THR A 30 2.955 2.127 -6.283 1.00 0.00 H new ATOM 0 HB THR A 30 1.715 1.828 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.698 4.025 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.075 1.825 -2.837 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.757 0.573 -4.060 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.581 2.081 -4.524 1.00 0.00 H new ATOM 435 N GLY A 31 0.168 0.615 -6.084 1.00 0.00 N ATOM 436 CA GLY A 31 -0.513 -0.651 -6.252 1.00 0.00 C ATOM 437 C GLY A 31 -0.813 -1.315 -4.928 1.00 0.00 C ATOM 438 O GLY A 31 -0.925 -2.537 -4.845 1.00 0.00 O ATOM 0 H GLY A 31 -0.428 1.437 -6.182 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.444 -0.492 -6.797 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.102 -1.315 -6.859 1.00 0.00 H new ATOM 442 N CYS A 32 -0.941 -0.505 -3.890 1.00 0.00 N ATOM 443 CA CYS A 32 -1.225 -1.010 -2.556 1.00 0.00 C ATOM 444 C CYS A 32 -2.728 -0.958 -2.295 1.00 0.00 C ATOM 445 O CYS A 32 -3.398 0.008 -2.661 1.00 0.00 O ATOM 446 CB CYS A 32 -0.456 -0.196 -1.512 1.00 0.00 C ATOM 447 SG CYS A 32 -0.569 -0.847 0.186 1.00 0.00 S ATOM 0 H CYS A 32 -0.852 0.510 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.899 -2.047 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.594 -0.155 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.830 0.828 -1.521 1.00 0.00 H new ATOM 452 N ILE A 33 -3.252 -1.999 -1.669 1.00 0.00 N ATOM 453 CA ILE A 33 -4.695 -2.140 -1.497 1.00 0.00 C ATOM 454 C ILE A 33 -5.090 -2.077 -0.026 1.00 0.00 C ATOM 455 O ILE A 33 -4.254 -2.239 0.863 1.00 0.00 O ATOM 456 CB ILE A 33 -5.216 -3.462 -2.105 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.549 -4.663 -1.430 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.980 -3.485 -3.612 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.064 -6.000 -1.915 1.00 0.00 C ATOM 0 H ILE A 33 -2.703 -2.761 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.152 -1.304 -2.026 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.289 -3.526 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.474 -4.614 -1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.702 -4.594 -0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.353 -4.423 -4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.506 -2.650 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.912 -3.398 -3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.544 -6.802 -1.391 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.134 -6.071 -1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.886 -6.092 -2.986 1.00 0.00 H new ATOM 471 N ILE A 34 -6.372 -1.838 0.218 1.00 0.00 N ATOM 472 CA ILE A 34 -6.895 -1.727 1.571 1.00 0.00 C ATOM 473 C ILE A 34 -8.112 -2.623 1.745 1.00 0.00 C ATOM 474 O ILE A 34 -9.072 -2.535 0.979 1.00 0.00 O ATOM 475 CB ILE A 34 -7.291 -0.273 1.905 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.086 0.656 1.733 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.835 -0.192 3.324 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.407 2.125 1.912 1.00 0.00 C ATOM 0 H ILE A 34 -7.074 -1.716 -0.512 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.104 -2.041 2.251 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.073 0.048 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.317 0.373 2.452 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.664 0.506 0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.111 0.838 3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.713 -0.831 3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.071 -0.525 4.026 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.501 2.715 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.152 2.427 1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.800 2.292 2.915 1.00 0.00 H new ATOM 490 N ILE A 35 -8.060 -3.490 2.738 1.00 0.00 N ATOM 491 CA ILE A 35 -9.168 -4.384 3.030 1.00 0.00 C ATOM 492 C ILE A 35 -9.841 -4.001 4.348 1.00 0.00 C ATOM 493 O ILE A 35 -9.177 -3.814 5.365 1.00 0.00 O ATOM 494 CB ILE A 35 -8.711 -5.862 3.086 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.518 -6.024 4.038 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.368 -6.368 1.687 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.011 -7.445 4.151 1.00 0.00 C ATOM 0 H ILE A 35 -7.259 -3.596 3.360 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.887 -4.280 2.218 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.533 -6.464 3.473 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.704 -5.385 3.696 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.806 -5.672 5.029 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.049 -7.409 1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.247 -6.293 1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.563 -5.764 1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.168 -7.477 4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.809 -8.088 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.690 -7.796 3.170 1.00 0.00 H new ATOM 509 N PRO A 36 -11.176 -3.859 4.340 1.00 0.00 N ATOM 510 CA PRO A 36 -11.946 -3.510 5.538 1.00 0.00 C ATOM 511 C PRO A 36 -12.075 -4.684 6.503 1.00 0.00 C ATOM 512 O PRO A 36 -12.510 -4.524 7.641 1.00 0.00 O ATOM 513 CB PRO A 36 -13.330 -3.119 4.989 1.00 0.00 C ATOM 514 CG PRO A 36 -13.178 -3.071 3.505 1.00 0.00 C ATOM 515 CD PRO A 36 -12.046 -3.994 3.169 1.00 0.00 C ATOM 0 HA PRO A 36 -11.463 -2.716 6.108 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.087 -3.847 5.282 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.648 -2.153 5.381 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.097 -3.386 3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.966 -2.056 3.168 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.385 -5.021 3.031 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.540 -3.699 2.250 1.00 0.00 H new ATOM 523 N GLY A 37 -11.685 -5.859 6.039 1.00 0.00 N ATOM 524 CA GLY A 37 -11.767 -7.051 6.851 1.00 0.00 C ATOM 525 C GLY A 37 -10.965 -8.183 6.254 1.00 0.00 C ATOM 526 O GLY A 37 -10.363 -8.011 5.189 1.00 0.00 O ATOM 0 H GLY A 37 -11.309 -6.008 5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.402 -6.835 7.855 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.809 -7.354 6.950 1.00 0.00 H new ATOM 530 N ALA A 38 -10.955 -9.325 6.946 1.00 0.00 N ATOM 531 CA ALA A 38 -10.226 -10.518 6.527 1.00 0.00 C ATOM 532 C ALA A 38 -8.731 -10.340 6.744 1.00 0.00 C ATOM 533 O ALA A 38 -8.191 -9.243 6.594 1.00 0.00 O ATOM 534 CB ALA A 38 -10.534 -10.903 5.081 1.00 0.00 C ATOM 0 H ALA A 38 -11.460 -9.446 7.824 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.567 -11.343 7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.969 -11.796 4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.600 -11.104 4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -10.253 -10.084 4.419 1.00 0.00 H new ATOM 540 N THR A 39 -8.071 -11.411 7.136 1.00 0.00 N ATOM 541 CA THR A 39 -6.634 -11.376 7.346 1.00 0.00 C ATOM 542 C THR A 39 -5.915 -11.278 5.998 1.00 0.00 C ATOM 543 O THR A 39 -6.438 -11.718 4.969 1.00 0.00 O ATOM 544 CB THR A 39 -6.138 -12.609 8.141 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.772 -12.429 8.537 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.262 -13.884 7.321 1.00 0.00 C ATOM 0 H THR A 39 -8.504 -12.317 7.316 1.00 0.00 H new ATOM 0 HA THR A 39 -6.402 -10.494 7.943 1.00 0.00 H new ATOM 0 HB THR A 39 -6.767 -12.704 9.026 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.471 -13.214 9.040 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.905 -14.730 7.908 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.306 -14.043 7.052 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.663 -13.793 6.415 1.00 0.00 H new ATOM 554 N CYS A 40 -4.729 -10.689 6.005 1.00 0.00 N ATOM 555 CA CYS A 40 -3.992 -10.438 4.778 1.00 0.00 C ATOM 556 C CYS A 40 -3.050 -11.593 4.470 1.00 0.00 C ATOM 557 O CYS A 40 -2.216 -11.956 5.301 1.00 0.00 O ATOM 558 CB CYS A 40 -3.194 -9.141 4.910 1.00 0.00 C ATOM 559 SG CYS A 40 -2.575 -8.473 3.338 1.00 0.00 S ATOM 0 H CYS A 40 -4.255 -10.375 6.852 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.705 -10.345 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.823 -8.389 5.387 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.348 -9.316 5.574 1.00 0.00 H new ATOM 564 N PRO A 41 -3.189 -12.198 3.279 1.00 0.00 N ATOM 565 CA PRO A 41 -2.289 -13.254 2.816 1.00 0.00 C ATOM 566 C PRO A 41 -0.852 -12.763 2.727 1.00 0.00 C ATOM 567 O PRO A 41 -0.604 -11.622 2.334 1.00 0.00 O ATOM 568 CB PRO A 41 -2.824 -13.612 1.424 1.00 0.00 C ATOM 569 CG PRO A 41 -4.230 -13.123 1.418 1.00 0.00 C ATOM 570 CD PRO A 41 -4.242 -11.907 2.297 1.00 0.00 C ATOM 0 HA PRO A 41 -2.269 -14.105 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.236 -13.135 0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.778 -14.687 1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.555 -12.878 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.911 -13.886 1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.028 -10.999 1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.211 -11.764 2.775 1.00 0.00 H new ATOM 578 N GLY A 42 0.082 -13.637 3.082 1.00 0.00 N ATOM 579 CA GLY A 42 1.491 -13.280 3.109 1.00 0.00 C ATOM 580 C GLY A 42 2.010 -12.760 1.778 1.00 0.00 C ATOM 581 O GLY A 42 3.004 -12.040 1.736 1.00 0.00 O ATOM 0 H GLY A 42 -0.114 -14.600 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.651 -12.520 3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.074 -14.154 3.401 1.00 0.00 H new ATOM 585 N ASP A 43 1.331 -13.124 0.698 1.00 0.00 N ATOM 586 CA ASP A 43 1.690 -12.670 -0.643 1.00 0.00 C ATOM 587 C ASP A 43 1.569 -11.151 -0.765 1.00 0.00 C ATOM 588 O ASP A 43 2.335 -10.514 -1.488 1.00 0.00 O ATOM 589 CB ASP A 43 0.789 -13.332 -1.687 1.00 0.00 C ATOM 590 CG ASP A 43 0.870 -14.844 -1.656 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.173 -15.454 -0.820 1.00 0.00 O ATOM 592 OD2 ASP A 43 1.635 -15.417 -2.459 1.00 0.00 O ATOM 0 H ASP A 43 0.518 -13.740 0.724 1.00 0.00 H new ATOM 0 HA ASP A 43 2.727 -12.954 -0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.243 -13.024 -1.518 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.069 -12.978 -2.679 1.00 0.00 H new ATOM 597 N TYR A 44 0.611 -10.578 -0.049 1.00 0.00 N ATOM 598 CA TYR A 44 0.391 -9.138 -0.086 1.00 0.00 C ATOM 599 C TYR A 44 0.615 -8.515 1.282 1.00 0.00 C ATOM 600 O TYR A 44 0.309 -7.346 1.500 1.00 0.00 O ATOM 601 CB TYR A 44 -1.016 -8.807 -0.593 1.00 0.00 C ATOM 602 CG TYR A 44 -1.167 -8.980 -2.085 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.600 -8.063 -2.959 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.869 -10.053 -2.620 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.727 -8.210 -4.324 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.999 -10.206 -3.985 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.428 -9.281 -4.832 1.00 0.00 C ATOM 608 OH TYR A 44 -1.561 -9.429 -6.188 1.00 0.00 O ATOM 0 H TYR A 44 -0.026 -11.087 0.564 1.00 0.00 H new ATOM 0 HA TYR A 44 1.116 -8.715 -0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.738 -9.446 -0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.258 -7.778 -0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.051 -7.221 -2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.319 -10.778 -1.958 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.279 -7.489 -4.992 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.545 -11.046 -4.388 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.083 -10.236 -6.379 1.00 0.00 H new ATOM 618 N ALA A 45 1.154 -9.295 2.202 1.00 0.00 N ATOM 619 CA ALA A 45 1.483 -8.786 3.518 1.00 0.00 C ATOM 620 C ALA A 45 2.983 -8.532 3.611 1.00 0.00 C ATOM 621 O ALA A 45 3.752 -9.407 4.008 1.00 0.00 O ATOM 622 CB ALA A 45 1.020 -9.743 4.606 1.00 0.00 C ATOM 0 H ALA A 45 1.372 -10.281 2.061 1.00 0.00 H new ATOM 0 HA ALA A 45 0.958 -7.843 3.671 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.280 -9.336 5.583 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.061 -9.871 4.542 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.509 -10.708 4.473 1.00 0.00 H new ATOM 628 N ASN A 46 3.389 -7.339 3.205 1.00 0.00 N ATOM 629 CA ASN A 46 4.799 -6.971 3.178 1.00 0.00 C ATOM 630 C ASN A 46 5.011 -5.677 3.951 1.00 0.00 C ATOM 631 O ASN A 46 5.290 -5.754 5.163 1.00 0.00 O ATOM 632 CB ASN A 46 5.292 -6.815 1.731 1.00 0.00 C ATOM 633 CG ASN A 46 5.168 -8.095 0.917 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.081 -8.924 0.900 1.00 0.00 O ATOM 635 ND2 ASN A 46 4.056 -8.248 0.204 1.00 0.00 N ATOM 636 OXT ASN A 46 4.872 -4.589 3.357 1.00 0.00 O ATOM 0 H ASN A 46 2.758 -6.603 2.887 1.00 0.00 H new ATOM 0 HA ASN A 46 5.376 -7.766 3.650 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.722 -6.024 1.243 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.335 -6.497 1.741 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.936 -9.073 -0.383 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.323 -7.540 0.244 1.00 0.00 H new TER 643 ASN A 46