USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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+ -163:sc= 1.3 (180deg=1.15) USER MOD Single : A 1 THR OG1 : rot 134:sc= 1.24 USER MOD Single : A 2 THR OG1 : rot 102:sc= 0.133 USER MOD Single : A 6 SER OG : rot 180:sc= 0.418 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.941 F(o=-1.7!,f=-0.94) USER MOD Single : A 14 ASN : amide:sc= -1.13 K(o=-1.1,f=-5.4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 78:sc= 0.899 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 89:sc= 1.25 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= -0.222 K(o=-0.22,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.118 -3.351 7.953 1.00 0.00 N ATOM 2 CA THR A 1 -1.982 -4.115 7.407 1.00 0.00 C ATOM 3 C THR A 1 -1.797 -3.795 5.929 1.00 0.00 C ATOM 4 O THR A 1 -2.710 -3.986 5.123 1.00 0.00 O ATOM 5 CB THR A 1 -2.210 -5.630 7.581 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.511 -5.924 8.953 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.985 -6.423 7.150 1.00 0.00 C ATOM 0 H1 THR A 1 -3.065 -3.344 8.992 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.082 -2.374 7.598 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.010 -3.795 7.655 1.00 0.00 H new ATOM 0 HA THR A 1 -1.084 -3.829 7.955 1.00 0.00 H new ATOM 0 HB THR A 1 -3.049 -5.920 6.949 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.283 -6.526 8.997 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.175 -7.488 7.284 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.772 -6.222 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.129 -6.128 7.757 1.00 0.00 H new ATOM 17 N THR A 2 -0.623 -3.286 5.586 1.00 0.00 N ATOM 18 CA THR A 2 -0.304 -2.954 4.209 1.00 0.00 C ATOM 19 C THR A 2 -0.089 -4.228 3.393 1.00 0.00 C ATOM 20 O THR A 2 0.454 -5.216 3.894 1.00 0.00 O ATOM 21 CB THR A 2 0.946 -2.041 4.128 1.00 0.00 C ATOM 22 OG1 THR A 2 1.284 -1.769 2.762 1.00 0.00 O ATOM 23 CG2 THR A 2 2.138 -2.674 4.831 1.00 0.00 C ATOM 0 H THR A 2 0.128 -3.094 6.249 1.00 0.00 H new ATOM 0 HA THR A 2 -1.147 -2.405 3.789 1.00 0.00 H new ATOM 0 HB THR A 2 0.702 -1.106 4.632 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.980 -0.869 2.523 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.999 -2.010 4.757 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.896 -2.838 5.881 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.374 -3.628 4.359 1.00 0.00 H new ATOM 31 N CYS A 3 -0.539 -4.207 2.150 1.00 0.00 N ATOM 32 CA CYS A 3 -0.430 -5.362 1.274 1.00 0.00 C ATOM 33 C CYS A 3 -0.170 -4.890 -0.162 1.00 0.00 C ATOM 34 O CYS A 3 -1.089 -4.802 -0.983 1.00 0.00 O ATOM 35 CB CYS A 3 -1.718 -6.192 1.368 1.00 0.00 C ATOM 36 SG CYS A 3 -1.664 -7.824 0.560 1.00 0.00 S ATOM 0 H CYS A 3 -0.987 -3.397 1.722 1.00 0.00 H new ATOM 0 HA CYS A 3 0.405 -5.992 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.960 -6.336 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.533 -5.616 0.929 1.00 0.00 H new ATOM 41 N CYS A 4 1.087 -4.535 -0.437 1.00 0.00 N ATOM 42 CA CYS A 4 1.474 -3.974 -1.732 1.00 0.00 C ATOM 43 C CYS A 4 2.191 -5.021 -2.585 1.00 0.00 C ATOM 44 O CYS A 4 3.311 -5.427 -2.272 1.00 0.00 O ATOM 45 CB CYS A 4 2.382 -2.757 -1.535 1.00 0.00 C ATOM 46 SG CYS A 4 1.626 -1.388 -0.590 1.00 0.00 S ATOM 0 H CYS A 4 1.858 -4.627 0.225 1.00 0.00 H new ATOM 0 HA CYS A 4 0.567 -3.663 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.290 -3.077 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.683 -2.383 -2.513 1.00 0.00 H new ATOM 51 N PRO A 5 1.563 -5.456 -3.688 1.00 0.00 N ATOM 52 CA PRO A 5 2.071 -6.552 -4.522 1.00 0.00 C ATOM 53 C PRO A 5 3.231 -6.173 -5.449 1.00 0.00 C ATOM 54 O PRO A 5 3.559 -6.938 -6.358 1.00 0.00 O ATOM 55 CB PRO A 5 0.854 -6.954 -5.374 1.00 0.00 C ATOM 56 CG PRO A 5 -0.299 -6.161 -4.851 1.00 0.00 C ATOM 57 CD PRO A 5 0.290 -4.947 -4.204 1.00 0.00 C ATOM 0 HA PRO A 5 2.479 -7.339 -3.888 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.028 -6.739 -6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.659 -8.024 -5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.978 -5.882 -5.657 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.878 -6.742 -4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.435 -4.136 -4.917 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.347 -4.561 -3.408 1.00 0.00 H new ATOM 65 N SER A 6 3.869 -5.025 -5.239 1.00 0.00 N ATOM 66 CA SER A 6 4.931 -4.610 -6.135 1.00 0.00 C ATOM 67 C SER A 6 5.825 -3.571 -5.483 1.00 0.00 C ATOM 68 O SER A 6 5.407 -2.865 -4.557 1.00 0.00 O ATOM 69 CB SER A 6 4.338 -4.047 -7.432 1.00 0.00 C ATOM 70 OG SER A 6 3.503 -2.931 -7.172 1.00 0.00 O ATOM 0 H SER A 6 3.672 -4.382 -4.473 1.00 0.00 H new ATOM 0 HA SER A 6 5.538 -5.486 -6.366 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.143 -3.753 -8.105 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.765 -4.823 -7.940 1.00 0.00 H new ATOM 0 HG SER A 6 3.140 -2.591 -8.016 1.00 0.00 H new ATOM 76 N ILE A 7 7.053 -3.487 -5.973 1.00 0.00 N ATOM 77 CA ILE A 7 7.986 -2.459 -5.547 1.00 0.00 C ATOM 78 C ILE A 7 7.438 -1.085 -5.914 1.00 0.00 C ATOM 79 O ILE A 7 7.626 -0.112 -5.184 1.00 0.00 O ATOM 80 CB ILE A 7 9.370 -2.652 -6.206 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.921 -4.043 -5.885 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.343 -1.573 -5.743 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.230 -4.354 -6.580 1.00 0.00 C ATOM 0 H ILE A 7 7.428 -4.127 -6.673 1.00 0.00 H new ATOM 0 HA ILE A 7 8.106 -2.536 -4.466 1.00 0.00 H new ATOM 0 HB ILE A 7 9.252 -2.564 -7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.063 -4.128 -4.808 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.182 -4.792 -6.170 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.311 -1.728 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.956 -0.592 -6.018 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.458 -1.627 -4.660 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.559 -5.356 -6.305 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.090 -4.302 -7.660 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.985 -3.628 -6.276 1.00 0.00 H new ATOM 95 N VAL A 8 6.740 -1.024 -7.045 1.00 0.00 N ATOM 96 CA VAL A 8 6.135 0.218 -7.510 1.00 0.00 C ATOM 97 C VAL A 8 5.089 0.711 -6.515 1.00 0.00 C ATOM 98 O VAL A 8 5.106 1.873 -6.104 1.00 0.00 O ATOM 99 CB VAL A 8 5.478 0.046 -8.898 1.00 0.00 C ATOM 100 CG1 VAL A 8 4.876 1.359 -9.379 1.00 0.00 C ATOM 101 CG2 VAL A 8 6.484 -0.482 -9.910 1.00 0.00 C ATOM 0 H VAL A 8 6.580 -1.824 -7.657 1.00 0.00 H new ATOM 0 HA VAL A 8 6.935 0.954 -7.594 1.00 0.00 H new ATOM 0 HB VAL A 8 4.674 -0.683 -8.802 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.419 1.213 -10.358 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.117 1.692 -8.671 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.660 2.113 -9.453 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.999 -0.595 -10.880 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.313 0.220 -9.999 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.861 -1.449 -9.578 1.00 0.00 H new ATOM 111 N ALA A 9 4.190 -0.184 -6.117 1.00 0.00 N ATOM 112 CA ALA A 9 3.159 0.152 -5.144 1.00 0.00 C ATOM 113 C ALA A 9 3.783 0.531 -3.809 1.00 0.00 C ATOM 114 O ALA A 9 3.429 1.545 -3.209 1.00 0.00 O ATOM 115 CB ALA A 9 2.201 -1.015 -4.967 1.00 0.00 C ATOM 0 H ALA A 9 4.156 -1.146 -6.454 1.00 0.00 H new ATOM 0 HA ALA A 9 2.600 1.010 -5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.436 -0.750 -4.237 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.728 -1.245 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.751 -1.887 -4.615 1.00 0.00 H new ATOM 121 N ARG A 10 4.710 -0.304 -3.353 1.00 0.00 N ATOM 122 CA ARG A 10 5.454 -0.066 -2.146 1.00 0.00 C ATOM 123 C ARG A 10 6.158 1.297 -2.171 1.00 0.00 C ATOM 124 O ARG A 10 6.208 1.997 -1.161 1.00 0.00 O ATOM 125 CB ARG A 10 6.462 -1.200 -1.996 1.00 0.00 C ATOM 126 CG ARG A 10 7.142 -1.208 -0.659 1.00 0.00 C ATOM 127 CD ARG A 10 6.128 -1.502 0.417 1.00 0.00 C ATOM 128 NE ARG A 10 5.760 -2.918 0.457 1.00 0.00 N ATOM 129 CZ ARG A 10 4.815 -3.418 1.246 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.131 -2.623 2.058 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.557 -4.718 1.219 1.00 0.00 N ATOM 0 H ARG A 10 4.961 -1.173 -3.825 1.00 0.00 H new ATOM 0 HA ARG A 10 4.776 -0.042 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.953 -2.153 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.215 -1.115 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.932 -1.959 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.616 -0.244 -0.474 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.532 -1.206 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.235 -0.901 0.246 1.00 0.00 H new ATOM 0 HE ARG A 10 6.259 -3.560 -0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.329 -1.623 2.079 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.407 -3.012 2.662 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.083 -5.329 0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.833 -5.107 1.823 1.00 0.00 H new ATOM 145 N SER A 11 6.684 1.670 -3.332 1.00 0.00 N ATOM 146 CA SER A 11 7.381 2.938 -3.485 1.00 0.00 C ATOM 147 C SER A 11 6.415 4.111 -3.328 1.00 0.00 C ATOM 148 O SER A 11 6.669 5.029 -2.554 1.00 0.00 O ATOM 149 CB SER A 11 8.079 3.000 -4.849 1.00 0.00 C ATOM 150 OG SER A 11 8.953 4.115 -4.932 1.00 0.00 O ATOM 0 H SER A 11 6.640 1.109 -4.183 1.00 0.00 H new ATOM 0 HA SER A 11 8.135 3.011 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.642 2.081 -5.014 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.331 3.062 -5.640 1.00 0.00 H new ATOM 0 HG SER A 11 9.385 4.127 -5.812 1.00 0.00 H new ATOM 156 N ASN A 12 5.294 4.066 -4.047 1.00 0.00 N ATOM 157 CA ASN A 12 4.293 5.131 -3.975 1.00 0.00 C ATOM 158 C ASN A 12 3.848 5.356 -2.534 1.00 0.00 C ATOM 159 O ASN A 12 3.667 6.492 -2.094 1.00 0.00 O ATOM 160 CB ASN A 12 3.073 4.799 -4.842 1.00 0.00 C ATOM 161 CG ASN A 12 3.362 4.871 -6.332 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.647 4.070 -7.107 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 4.204 5.649 -6.782 1.00 0.00 N flip ATOM 0 H ASN A 12 5.056 3.306 -4.684 1.00 0.00 H new ATOM 0 HA ASN A 12 4.755 6.043 -4.353 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.721 3.798 -4.594 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.265 5.490 -4.601 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.733 6.249 -6.150 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.372 5.693 -7.787 1.00 0.00 H new ATOM 170 N PHE A 13 3.702 4.262 -1.801 1.00 0.00 N ATOM 171 CA PHE A 13 3.303 4.308 -0.406 1.00 0.00 C ATOM 172 C PHE A 13 4.260 5.146 0.433 1.00 0.00 C ATOM 173 O PHE A 13 3.834 6.022 1.187 1.00 0.00 O ATOM 174 CB PHE A 13 3.242 2.889 0.147 1.00 0.00 C ATOM 175 CG PHE A 13 1.850 2.399 0.376 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.909 2.414 -0.638 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.489 1.931 1.617 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.377 1.966 -0.408 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.206 1.480 1.859 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.729 1.496 0.844 1.00 0.00 C ATOM 0 H PHE A 13 3.857 3.319 -2.158 1.00 0.00 H new ATOM 0 HA PHE A 13 2.321 4.778 -0.352 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.747 2.215 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.792 2.850 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.182 2.779 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.218 1.916 2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.106 1.983 -1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.065 1.116 2.839 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.733 1.142 1.027 1.00 0.00 H new ATOM 190 N ASN A 14 5.550 4.878 0.300 1.00 0.00 N ATOM 191 CA ASN A 14 6.555 5.577 1.106 1.00 0.00 C ATOM 192 C ASN A 14 6.742 7.013 0.630 1.00 0.00 C ATOM 193 O ASN A 14 7.175 7.881 1.391 1.00 0.00 O ATOM 194 CB ASN A 14 7.890 4.806 1.137 1.00 0.00 C ATOM 195 CG ASN A 14 8.654 4.757 -0.183 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.751 5.738 -0.914 1.00 0.00 O ATOM 197 ND2 ASN A 14 9.213 3.593 -0.490 1.00 0.00 N ATOM 0 H ASN A 14 5.929 4.189 -0.350 1.00 0.00 H new ATOM 0 HA ASN A 14 6.186 5.619 2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.533 5.259 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.691 3.784 1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.743 3.494 -1.356 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.113 2.797 0.140 1.00 0.00 H new ATOM 204 N VAL A 15 6.407 7.256 -0.625 1.00 0.00 N ATOM 205 CA VAL A 15 6.394 8.610 -1.162 1.00 0.00 C ATOM 206 C VAL A 15 5.303 9.434 -0.487 1.00 0.00 C ATOM 207 O VAL A 15 5.530 10.579 -0.097 1.00 0.00 O ATOM 208 CB VAL A 15 6.182 8.625 -2.696 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.036 10.049 -3.213 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.334 7.929 -3.400 1.00 0.00 C ATOM 0 H VAL A 15 6.140 6.534 -1.294 1.00 0.00 H new ATOM 0 HA VAL A 15 7.370 9.049 -0.955 1.00 0.00 H new ATOM 0 HB VAL A 15 5.260 8.085 -2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.888 10.031 -4.293 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.177 10.523 -2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.938 10.615 -2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.168 7.949 -4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.267 8.443 -3.167 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.395 6.895 -3.062 1.00 0.00 H new ATOM 220 N CYS A 16 4.124 8.835 -0.323 1.00 0.00 N ATOM 221 CA CYS A 16 2.994 9.502 0.262 1.00 0.00 C ATOM 222 C CYS A 16 3.178 9.780 1.754 1.00 0.00 C ATOM 223 O CYS A 16 2.470 10.604 2.326 1.00 0.00 O ATOM 224 CB CYS A 16 1.783 8.627 0.030 1.00 0.00 C ATOM 225 SG CYS A 16 1.303 8.508 -1.719 1.00 0.00 S ATOM 0 H CYS A 16 3.940 7.870 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 16 2.874 10.478 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.988 7.627 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.944 9.021 0.603 1.00 0.00 H new ATOM 230 N ARG A 17 4.130 9.109 2.382 1.00 0.00 N ATOM 231 CA ARG A 17 4.382 9.329 3.800 1.00 0.00 C ATOM 232 C ARG A 17 5.020 10.690 4.031 1.00 0.00 C ATOM 233 O ARG A 17 4.866 11.288 5.093 1.00 0.00 O ATOM 234 CB ARG A 17 5.279 8.236 4.388 1.00 0.00 C ATOM 235 CG ARG A 17 4.641 6.858 4.410 1.00 0.00 C ATOM 236 CD ARG A 17 3.223 6.907 4.956 1.00 0.00 C ATOM 237 NE ARG A 17 3.134 7.578 6.256 1.00 0.00 N ATOM 238 CZ ARG A 17 1.984 7.802 6.890 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.843 7.392 6.350 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.977 8.430 8.060 1.00 0.00 N ATOM 0 H ARG A 17 4.735 8.416 1.941 1.00 0.00 H new ATOM 0 HA ARG A 17 3.418 9.294 4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.202 8.188 3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.554 8.514 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.629 6.446 3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.244 6.187 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.582 7.424 4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.840 5.891 5.051 1.00 0.00 H new ATOM 0 HE ARG A 17 3.998 7.890 6.699 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.849 6.907 5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.040 7.562 6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.854 8.743 8.476 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.094 8.600 8.542 1.00 0.00 H new ATOM 254 N LEU A 18 5.730 11.177 3.026 1.00 0.00 N ATOM 255 CA LEU A 18 6.441 12.421 3.121 1.00 0.00 C ATOM 256 C LEU A 18 5.508 13.640 3.246 1.00 0.00 C ATOM 257 O LEU A 18 5.670 14.433 4.173 1.00 0.00 O ATOM 258 CB LEU A 18 7.358 12.529 1.913 1.00 0.00 C ATOM 259 CG LEU A 18 8.408 11.423 1.809 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.212 11.568 0.531 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.326 11.445 3.021 1.00 0.00 C ATOM 0 H LEU A 18 5.823 10.712 2.123 1.00 0.00 H new ATOM 0 HA LEU A 18 7.028 12.425 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.749 12.519 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.866 13.493 1.945 1.00 0.00 H new ATOM 0 HG LEU A 18 7.893 10.463 1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.954 10.771 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.544 11.503 -0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.716 12.534 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.067 10.651 2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.832 12.409 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.738 11.291 3.926 1.00 0.00 H new ATOM 273 N PRO A 19 4.513 13.826 2.343 1.00 0.00 N ATOM 274 CA PRO A 19 3.607 14.976 2.395 1.00 0.00 C ATOM 275 C PRO A 19 2.417 14.747 3.326 1.00 0.00 C ATOM 276 O PRO A 19 1.409 15.449 3.241 1.00 0.00 O ATOM 277 CB PRO A 19 3.123 15.123 0.942 1.00 0.00 C ATOM 278 CG PRO A 19 3.737 13.990 0.179 1.00 0.00 C ATOM 279 CD PRO A 19 4.182 12.981 1.196 1.00 0.00 C ATOM 0 HA PRO A 19 4.108 15.862 2.786 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.035 15.084 0.889 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.428 16.083 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.016 13.552 -0.512 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.581 14.337 -0.418 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.394 12.265 1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.042 12.407 0.851 1.00 0.00 H new ATOM 287 N GLY A 20 2.533 13.754 4.201 1.00 0.00 N ATOM 288 CA GLY A 20 1.485 13.481 5.166 1.00 0.00 C ATOM 289 C GLY A 20 0.236 12.899 4.531 1.00 0.00 C ATOM 290 O GLY A 20 -0.874 13.103 5.024 1.00 0.00 O ATOM 0 H GLY A 20 3.338 13.131 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.862 12.787 5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.226 14.404 5.685 1.00 0.00 H new ATOM 294 N THR A 21 0.419 12.170 3.445 1.00 0.00 N ATOM 295 CA THR A 21 -0.676 11.556 2.744 1.00 0.00 C ATOM 296 C THR A 21 -0.994 10.219 3.371 1.00 0.00 C ATOM 297 O THR A 21 -0.108 9.385 3.579 1.00 0.00 O ATOM 298 CB THR A 21 -0.342 11.322 1.268 1.00 0.00 C ATOM 299 OG1 THR A 21 0.434 12.420 0.765 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.610 11.178 0.440 1.00 0.00 C ATOM 0 H THR A 21 1.334 11.992 3.030 1.00 0.00 H new ATOM 0 HA THR A 21 -1.528 12.233 2.812 1.00 0.00 H new ATOM 0 HB THR A 21 0.232 10.398 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.647 12.265 -0.179 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.346 11.013 -0.604 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.189 10.330 0.806 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.205 12.088 0.524 1.00 0.00 H new ATOM 308 N PRO A 22 -2.257 10.013 3.696 1.00 0.00 N ATOM 309 CA PRO A 22 -2.729 8.753 4.217 1.00 0.00 C ATOM 310 C PRO A 22 -2.451 7.632 3.238 1.00 0.00 C ATOM 311 O PRO A 22 -2.847 7.696 2.073 1.00 0.00 O ATOM 312 CB PRO A 22 -4.238 8.951 4.399 1.00 0.00 C ATOM 313 CG PRO A 22 -4.574 10.201 3.657 1.00 0.00 C ATOM 314 CD PRO A 22 -3.312 11.008 3.583 1.00 0.00 C ATOM 0 HA PRO A 22 -2.233 8.479 5.148 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.795 8.101 4.005 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.497 9.041 5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.946 9.971 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.360 10.756 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.244 11.559 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.258 11.741 4.388 1.00 0.00 H new ATOM 322 N GLU A 23 -1.718 6.639 3.704 1.00 0.00 N ATOM 323 CA GLU A 23 -1.503 5.417 2.946 1.00 0.00 C ATOM 324 C GLU A 23 -2.829 4.888 2.419 1.00 0.00 C ATOM 325 O GLU A 23 -2.882 4.312 1.348 1.00 0.00 O ATOM 326 CB GLU A 23 -0.826 4.370 3.829 1.00 0.00 C ATOM 327 CG GLU A 23 0.552 4.790 4.304 1.00 0.00 C ATOM 328 CD GLU A 23 1.143 3.835 5.320 1.00 0.00 C ATOM 329 OE1 GLU A 23 1.244 2.629 5.023 1.00 0.00 O ATOM 330 OE2 GLU A 23 1.530 4.296 6.412 1.00 0.00 O ATOM 0 H GLU A 23 -1.256 6.654 4.613 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.854 5.634 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.457 4.172 4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.743 3.435 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.221 4.859 3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.492 5.786 4.742 1.00 0.00 H new ATOM 337 N ALA A 24 -3.894 5.105 3.183 1.00 0.00 N ATOM 338 CA ALA A 24 -5.246 4.777 2.739 1.00 0.00 C ATOM 339 C ALA A 24 -5.594 5.502 1.436 1.00 0.00 C ATOM 340 O ALA A 24 -6.028 4.874 0.464 1.00 0.00 O ATOM 341 CB ALA A 24 -6.254 5.122 3.824 1.00 0.00 C ATOM 0 H ALA A 24 -3.847 5.509 4.118 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.287 3.705 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.258 4.873 3.480 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.027 4.553 4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.200 6.188 4.045 1.00 0.00 H new ATOM 347 N LEU A 25 -5.391 6.824 1.413 1.00 0.00 N ATOM 348 CA LEU A 25 -5.635 7.618 0.220 1.00 0.00 C ATOM 349 C LEU A 25 -4.801 7.095 -0.941 1.00 0.00 C ATOM 350 O LEU A 25 -5.319 6.837 -2.031 1.00 0.00 O ATOM 351 CB LEU A 25 -5.283 9.082 0.514 1.00 0.00 C ATOM 352 CG LEU A 25 -5.969 10.127 -0.361 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.757 11.515 0.218 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.458 10.079 -1.794 1.00 0.00 C ATOM 0 H LEU A 25 -5.057 7.361 2.213 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.687 7.546 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.529 9.291 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.205 9.203 0.411 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.035 9.899 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.251 12.252 -0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.178 11.558 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.690 11.732 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.969 10.837 -2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.385 10.272 -1.804 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.654 9.094 -2.217 1.00 0.00 H new ATOM 366 N CYS A 26 -3.514 6.919 -0.698 1.00 0.00 N ATOM 367 CA CYS A 26 -2.609 6.483 -1.745 1.00 0.00 C ATOM 368 C CYS A 26 -2.806 5.014 -2.104 1.00 0.00 C ATOM 369 O CYS A 26 -2.459 4.604 -3.203 1.00 0.00 O ATOM 370 CB CYS A 26 -1.157 6.788 -1.370 1.00 0.00 C ATOM 371 SG CYS A 26 -0.717 8.531 -1.646 1.00 0.00 S ATOM 0 H CYS A 26 -3.075 7.070 0.210 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.850 7.052 -2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.996 6.538 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.493 6.152 -1.955 1.00 0.00 H new ATOM 376 N ALA A 27 -3.388 4.233 -1.206 1.00 0.00 N ATOM 377 CA ALA A 27 -3.703 2.837 -1.500 1.00 0.00 C ATOM 378 C ALA A 27 -4.773 2.760 -2.563 1.00 0.00 C ATOM 379 O ALA A 27 -4.686 1.990 -3.521 1.00 0.00 O ATOM 380 CB ALA A 27 -4.150 2.106 -0.241 1.00 0.00 C ATOM 0 H ALA A 27 -3.652 4.538 -0.269 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.801 2.350 -1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.379 1.069 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.352 2.137 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.040 2.589 0.163 1.00 0.00 H new ATOM 386 N THR A 28 -5.735 3.627 -2.397 1.00 0.00 N ATOM 387 CA THR A 28 -6.888 3.716 -3.281 1.00 0.00 C ATOM 388 C THR A 28 -6.468 4.191 -4.676 1.00 0.00 C ATOM 389 O THR A 28 -7.185 4.011 -5.660 1.00 0.00 O ATOM 390 CB THR A 28 -7.925 4.691 -2.693 1.00 0.00 C ATOM 391 OG1 THR A 28 -8.161 4.375 -1.310 1.00 0.00 O ATOM 392 CG2 THR A 28 -9.241 4.624 -3.450 1.00 0.00 C ATOM 0 H THR A 28 -5.749 4.306 -1.636 1.00 0.00 H new ATOM 0 HA THR A 28 -7.330 2.724 -3.370 1.00 0.00 H new ATOM 0 HB THR A 28 -7.524 5.700 -2.785 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.420 4.714 -0.766 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.950 5.324 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.074 4.886 -4.495 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.644 3.613 -3.390 1.00 0.00 H new ATOM 400 N TYR A 29 -5.290 4.792 -4.748 1.00 0.00 N ATOM 401 CA TYR A 29 -4.754 5.290 -6.002 1.00 0.00 C ATOM 402 C TYR A 29 -3.763 4.291 -6.581 1.00 0.00 C ATOM 403 O TYR A 29 -3.816 3.931 -7.757 1.00 0.00 O ATOM 404 CB TYR A 29 -4.064 6.637 -5.763 1.00 0.00 C ATOM 405 CG TYR A 29 -3.111 7.044 -6.863 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.574 7.355 -8.131 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.742 7.101 -6.631 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.702 7.713 -9.141 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.864 7.461 -7.632 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.348 7.764 -8.886 1.00 0.00 C ATOM 411 OH TYR A 29 -0.473 8.112 -9.889 1.00 0.00 O ATOM 0 H TYR A 29 -4.683 4.947 -3.943 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.569 5.424 -6.713 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.826 7.409 -5.652 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.517 6.591 -4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.634 7.317 -8.333 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.359 6.859 -5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.079 7.952 -10.125 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.197 7.505 -7.434 1.00 0.00 H new ATOM 0 HH TYR A 29 0.443 8.101 -9.542 1.00 0.00 H new ATOM 421 N THR A 30 -2.870 3.853 -5.721 1.00 0.00 N ATOM 422 CA THR A 30 -1.766 2.995 -6.090 1.00 0.00 C ATOM 423 C THR A 30 -2.226 1.595 -6.508 1.00 0.00 C ATOM 424 O THR A 30 -1.670 1.003 -7.432 1.00 0.00 O ATOM 425 CB THR A 30 -0.792 2.905 -4.903 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.267 4.202 -4.610 1.00 0.00 O ATOM 427 CG2 THR A 30 0.342 1.956 -5.177 1.00 0.00 C ATOM 0 H THR A 30 -2.891 4.087 -4.728 1.00 0.00 H new ATOM 0 HA THR A 30 -1.271 3.431 -6.957 1.00 0.00 H new ATOM 0 HB THR A 30 -1.349 2.523 -4.048 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.858 4.659 -3.976 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.006 1.923 -4.313 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.056 0.959 -5.367 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.899 2.297 -6.050 1.00 0.00 H new ATOM 435 N GLY A 31 -3.233 1.069 -5.829 1.00 0.00 N ATOM 436 CA GLY A 31 -3.693 -0.274 -6.122 1.00 0.00 C ATOM 437 C GLY A 31 -3.343 -1.236 -5.008 1.00 0.00 C ATOM 438 O GLY A 31 -3.835 -2.363 -4.964 1.00 0.00 O ATOM 0 H GLY A 31 -3.739 1.545 -5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.773 -0.265 -6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.246 -0.618 -7.055 1.00 0.00 H new ATOM 442 N CYS A 32 -2.475 -0.785 -4.117 1.00 0.00 N ATOM 443 CA CYS A 32 -2.124 -1.542 -2.926 1.00 0.00 C ATOM 444 C CYS A 32 -3.284 -1.500 -1.943 1.00 0.00 C ATOM 445 O CYS A 32 -3.967 -0.486 -1.832 1.00 0.00 O ATOM 446 CB CYS A 32 -0.860 -0.958 -2.293 1.00 0.00 C ATOM 447 SG CYS A 32 -0.375 -1.718 -0.709 1.00 0.00 S ATOM 0 H CYS A 32 -1.996 0.112 -4.198 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.926 -2.580 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.036 -1.064 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.010 0.110 -2.136 1.00 0.00 H new ATOM 452 N ILE A 33 -3.519 -2.591 -1.241 1.00 0.00 N ATOM 453 CA ILE A 33 -4.656 -2.664 -0.340 1.00 0.00 C ATOM 454 C ILE A 33 -4.213 -2.673 1.117 1.00 0.00 C ATOM 455 O ILE A 33 -3.167 -3.225 1.461 1.00 0.00 O ATOM 456 CB ILE A 33 -5.528 -3.907 -0.620 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.673 -5.178 -0.612 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.254 -3.753 -1.949 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.460 -6.451 -0.847 1.00 0.00 C ATOM 0 H ILE A 33 -2.944 -3.433 -1.275 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.254 -1.771 -0.522 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.273 -3.995 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.904 -5.091 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.159 -5.252 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.865 -4.636 -2.134 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.893 -2.870 -1.915 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.525 -3.642 -2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.784 -7.306 -0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.211 -6.564 -0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.952 -6.401 -1.818 1.00 0.00 H new ATOM 471 N ILE A 34 -5.007 -2.037 1.965 1.00 0.00 N ATOM 472 CA ILE A 34 -4.774 -2.068 3.397 1.00 0.00 C ATOM 473 C ILE A 34 -5.846 -2.911 4.063 1.00 0.00 C ATOM 474 O ILE A 34 -6.996 -2.490 4.199 1.00 0.00 O ATOM 475 CB ILE A 34 -4.757 -0.653 4.012 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.618 0.169 3.403 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.610 -0.731 5.526 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.558 1.595 3.907 1.00 0.00 C ATOM 0 H ILE A 34 -5.821 -1.491 1.683 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.791 -2.508 3.568 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.703 -0.161 3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.670 -0.324 3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.730 0.181 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.600 0.276 5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.448 -1.289 5.945 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.677 -1.236 5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.726 2.114 3.431 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.490 2.106 3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.414 1.593 4.987 1.00 0.00 H new ATOM 490 N ILE A 35 -5.467 -4.111 4.442 1.00 0.00 N ATOM 491 CA ILE A 35 -6.392 -5.058 5.021 1.00 0.00 C ATOM 492 C ILE A 35 -6.375 -4.969 6.541 1.00 0.00 C ATOM 493 O ILE A 35 -5.321 -4.788 7.151 1.00 0.00 O ATOM 494 CB ILE A 35 -6.063 -6.498 4.580 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.602 -6.838 4.900 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.342 -6.669 3.093 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.213 -8.254 4.541 1.00 0.00 C ATOM 0 H ILE A 35 -4.511 -4.457 4.358 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.389 -4.804 4.662 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.701 -7.187 5.133 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.952 -6.146 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.427 -6.682 5.964 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.106 -7.690 2.794 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.395 -6.467 2.895 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.726 -5.972 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.166 -8.420 4.796 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.837 -8.955 5.096 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.355 -8.410 3.472 1.00 0.00 H new ATOM 509 N PRO A 36 -7.560 -5.046 7.155 1.00 0.00 N ATOM 510 CA PRO A 36 -7.705 -5.068 8.615 1.00 0.00 C ATOM 511 C PRO A 36 -7.020 -6.280 9.242 1.00 0.00 C ATOM 512 O PRO A 36 -6.376 -6.174 10.286 1.00 0.00 O ATOM 513 CB PRO A 36 -9.220 -5.149 8.836 1.00 0.00 C ATOM 514 CG PRO A 36 -9.840 -4.737 7.545 1.00 0.00 C ATOM 515 CD PRO A 36 -8.853 -5.085 6.464 1.00 0.00 C ATOM 0 HA PRO A 36 -7.243 -4.196 9.077 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.522 -6.160 9.110 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.533 -4.492 9.648 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.786 -5.255 7.387 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.057 -3.669 7.543 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.052 -6.069 6.041 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.890 -4.371 5.642 1.00 0.00 H new ATOM 523 N GLY A 37 -7.157 -7.428 8.587 1.00 0.00 N ATOM 524 CA GLY A 37 -6.575 -8.654 9.092 1.00 0.00 C ATOM 525 C GLY A 37 -5.143 -8.842 8.642 1.00 0.00 C ATOM 526 O GLY A 37 -4.364 -7.888 8.598 1.00 0.00 O ATOM 0 H GLY A 37 -7.665 -7.529 7.709 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.613 -8.649 10.181 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.173 -9.502 8.756 1.00 0.00 H new ATOM 530 N ALA A 38 -4.798 -10.069 8.294 1.00 0.00 N ATOM 531 CA ALA A 38 -3.438 -10.397 7.900 1.00 0.00 C ATOM 532 C ALA A 38 -3.420 -11.361 6.718 1.00 0.00 C ATOM 533 O ALA A 38 -2.418 -12.035 6.474 1.00 0.00 O ATOM 534 CB ALA A 38 -2.684 -10.991 9.079 1.00 0.00 C ATOM 0 H ALA A 38 -5.444 -10.858 8.276 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.944 -9.477 7.586 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.666 -11.234 8.775 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.656 -10.268 9.895 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.188 -11.897 9.414 1.00 0.00 H new ATOM 540 N THR A 39 -4.514 -11.414 5.971 1.00 0.00 N ATOM 541 CA THR A 39 -4.602 -12.304 4.823 1.00 0.00 C ATOM 542 C THR A 39 -3.926 -11.683 3.608 1.00 0.00 C ATOM 543 O THR A 39 -4.574 -11.190 2.685 1.00 0.00 O ATOM 544 CB THR A 39 -6.051 -12.628 4.479 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.776 -12.918 5.682 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.141 -13.818 3.531 1.00 0.00 C ATOM 0 H THR A 39 -5.350 -10.853 6.139 1.00 0.00 H new ATOM 0 HA THR A 39 -4.091 -13.228 5.092 1.00 0.00 H new ATOM 0 HB THR A 39 -6.485 -11.761 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.708 -13.125 5.461 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.187 -14.024 3.304 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.608 -13.589 2.608 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.692 -14.693 4.002 1.00 0.00 H new ATOM 554 N CYS A 40 -2.618 -11.683 3.654 1.00 0.00 N ATOM 555 CA CYS A 40 -1.791 -11.148 2.587 1.00 0.00 C ATOM 556 C CYS A 40 -0.576 -12.054 2.388 1.00 0.00 C ATOM 557 O CYS A 40 0.308 -12.117 3.243 1.00 0.00 O ATOM 558 CB CYS A 40 -1.355 -9.715 2.932 1.00 0.00 C ATOM 559 SG CYS A 40 -0.334 -8.897 1.663 1.00 0.00 S ATOM 0 H CYS A 40 -2.085 -12.057 4.439 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.361 -11.116 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.246 -9.111 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.797 -9.736 3.868 1.00 0.00 H new ATOM 564 N PRO A 41 -0.550 -12.820 1.285 1.00 0.00 N ATOM 565 CA PRO A 41 0.551 -13.743 0.989 1.00 0.00 C ATOM 566 C PRO A 41 1.837 -13.018 0.598 1.00 0.00 C ATOM 567 O PRO A 41 1.839 -11.807 0.369 1.00 0.00 O ATOM 568 CB PRO A 41 0.022 -14.571 -0.180 1.00 0.00 C ATOM 569 CG PRO A 41 -0.996 -13.705 -0.834 1.00 0.00 C ATOM 570 CD PRO A 41 -1.600 -12.862 0.254 1.00 0.00 C ATOM 0 HA PRO A 41 0.822 -14.340 1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.822 -14.832 -0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.418 -15.506 0.166 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.539 -13.080 -1.601 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.759 -14.307 -1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.849 -11.863 -0.105 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.521 -13.302 0.637 1.00 0.00 H new ATOM 578 N GLY A 42 2.921 -13.779 0.489 1.00 0.00 N ATOM 579 CA GLY A 42 4.233 -13.205 0.245 1.00 0.00 C ATOM 580 C GLY A 42 4.386 -12.548 -1.116 1.00 0.00 C ATOM 581 O GLY A 42 5.419 -11.948 -1.398 1.00 0.00 O ATOM 0 H GLY A 42 2.913 -14.796 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.442 -12.465 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.984 -13.989 0.343 1.00 0.00 H new ATOM 585 N ASP A 43 3.365 -12.632 -1.957 1.00 0.00 N ATOM 586 CA ASP A 43 3.433 -12.020 -3.273 1.00 0.00 C ATOM 587 C ASP A 43 2.949 -10.594 -3.185 1.00 0.00 C ATOM 588 O ASP A 43 3.244 -9.761 -4.040 1.00 0.00 O ATOM 589 CB ASP A 43 2.593 -12.796 -4.285 1.00 0.00 C ATOM 590 CG ASP A 43 3.216 -14.123 -4.657 1.00 0.00 C ATOM 591 OD1 ASP A 43 4.051 -14.147 -5.586 1.00 0.00 O ATOM 592 OD2 ASP A 43 2.882 -15.142 -4.025 1.00 0.00 O ATOM 0 H ASP A 43 2.489 -13.113 -1.753 1.00 0.00 H new ATOM 0 HA ASP A 43 4.468 -12.038 -3.613 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.599 -12.968 -3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.465 -12.193 -5.184 1.00 0.00 H new ATOM 597 N TYR A 44 2.207 -10.323 -2.125 1.00 0.00 N ATOM 598 CA TYR A 44 1.657 -9.004 -1.898 1.00 0.00 C ATOM 599 C TYR A 44 2.321 -8.371 -0.682 1.00 0.00 C ATOM 600 O TYR A 44 2.101 -7.207 -0.368 1.00 0.00 O ATOM 601 CB TYR A 44 0.149 -9.095 -1.683 1.00 0.00 C ATOM 602 CG TYR A 44 -0.596 -9.852 -2.759 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.220 -9.765 -4.088 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.689 -10.640 -2.438 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.910 -10.444 -5.072 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.391 -11.319 -3.413 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.998 -11.217 -4.728 1.00 0.00 C ATOM 608 OH TYR A 44 -2.694 -11.888 -5.705 1.00 0.00 O ATOM 0 H TYR A 44 1.972 -11.006 -1.405 1.00 0.00 H new ATOM 0 HA TYR A 44 1.850 -8.383 -2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.039 -9.575 -0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.257 -8.086 -1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.629 -9.155 -4.360 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.997 -10.725 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.600 -10.370 -6.104 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.243 -11.926 -3.146 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.432 -12.388 -5.297 1.00 0.00 H new ATOM 618 N ALA A 45 3.139 -9.157 -0.002 1.00 0.00 N ATOM 619 CA ALA A 45 3.866 -8.682 1.164 1.00 0.00 C ATOM 620 C ALA A 45 5.292 -8.316 0.774 1.00 0.00 C ATOM 621 O ALA A 45 6.235 -8.546 1.529 1.00 0.00 O ATOM 622 CB ALA A 45 3.862 -9.747 2.252 1.00 0.00 C ATOM 0 H ALA A 45 3.317 -10.133 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 45 3.374 -7.791 1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.409 -9.381 3.121 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.834 -9.971 2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.340 -10.652 1.877 1.00 0.00 H new ATOM 628 N ASN A 46 5.437 -7.741 -0.411 1.00 0.00 N ATOM 629 CA ASN A 46 6.747 -7.383 -0.935 1.00 0.00 C ATOM 630 C ASN A 46 7.212 -6.070 -0.318 1.00 0.00 C ATOM 631 O ASN A 46 6.822 -5.000 -0.828 1.00 0.00 O ATOM 632 CB ASN A 46 6.699 -7.261 -2.461 1.00 0.00 C ATOM 633 CG ASN A 46 8.081 -7.204 -3.096 1.00 0.00 C ATOM 634 OD1 ASN A 46 9.048 -6.741 -2.491 1.00 0.00 O ATOM 635 ND2 ASN A 46 8.179 -7.675 -4.327 1.00 0.00 N ATOM 636 OXT ASN A 46 7.942 -6.115 0.690 1.00 0.00 O ATOM 0 H ASN A 46 4.660 -7.512 -1.030 1.00 0.00 H new ATOM 0 HA ASN A 46 7.455 -8.169 -0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.151 -8.110 -2.871 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.144 -6.363 -2.731 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.079 -7.663 -4.808 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.355 -8.051 -4.796 1.00 0.00 H new TER 643 ASN A 46