USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 ALA N :NH3+ 140:sc= 0.0312 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.0689 K(o=0.069,f=-3.6!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.857 21.596 18.069 1.00 0.00 N ATOM 2 CA ALA A 1 22.608 22.381 17.998 1.00 0.00 C ATOM 3 C ALA A 1 22.726 23.657 18.824 1.00 0.00 C ATOM 4 O ALA A 1 23.335 23.642 19.893 1.00 0.00 O ATOM 5 CB ALA A 1 21.405 21.560 18.474 1.00 0.00 C ATOM 0 H1 ALA A 1 23.627 20.584 18.142 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.421 21.762 17.211 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.403 21.888 18.904 1.00 0.00 H new ATOM 0 HA ALA A 1 22.448 22.648 16.953 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.502 22.167 18.409 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.295 20.677 17.844 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.561 21.251 19.508 1.00 0.00 H new ATOM 13 N PHE A 2 22.135 24.757 18.350 1.00 0.00 N ATOM 14 CA PHE A 2 22.220 26.073 19.001 1.00 0.00 C ATOM 15 C PHE A 2 21.648 26.090 20.434 1.00 0.00 C ATOM 16 O PHE A 2 20.722 25.346 20.761 1.00 0.00 O ATOM 17 CB PHE A 2 21.516 27.123 18.133 1.00 0.00 C ATOM 18 CG PHE A 2 21.974 27.201 16.686 1.00 0.00 C ATOM 19 CD1 PHE A 2 23.317 27.509 16.387 1.00 0.00 C ATOM 20 CD2 PHE A 2 21.058 26.975 15.637 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.745 27.575 15.049 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.486 27.035 14.297 1.00 0.00 C ATOM 23 CZ PHE A 2 22.831 27.331 14.007 1.00 0.00 C ATOM 0 H PHE A 2 21.578 24.762 17.496 1.00 0.00 H new ATOM 0 HA PHE A 2 23.279 26.311 19.096 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.446 26.918 18.145 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.658 28.101 18.592 1.00 0.00 H new ATOM 0 HD1 PHE A 2 24.018 27.695 17.187 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.025 26.755 15.863 1.00 0.00 H new ATOM 0 HE1 PHE A 2 24.774 27.813 14.821 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.785 26.855 13.495 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.163 27.371 12.980 1.00 0.00 H new ATOM 33 N CYS A 3 22.205 26.954 21.283 1.00 0.00 N ATOM 34 CA CYS A 3 21.823 27.136 22.686 1.00 0.00 C ATOM 35 C CYS A 3 20.392 27.680 22.822 1.00 0.00 C ATOM 36 O CYS A 3 19.982 28.561 22.062 1.00 0.00 O ATOM 37 CB CYS A 3 22.865 28.066 23.328 1.00 0.00 C ATOM 38 SG CYS A 3 22.553 28.719 24.990 1.00 0.00 S ATOM 0 H CYS A 3 22.966 27.572 21.002 1.00 0.00 H new ATOM 0 HA CYS A 3 21.814 26.177 23.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.812 27.528 23.358 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.003 28.917 22.661 1.00 0.00 H new ATOM 43 N ASN A 4 19.631 27.184 23.804 1.00 0.00 N ATOM 44 CA ASN A 4 18.303 27.703 24.120 1.00 0.00 C ATOM 45 C ASN A 4 18.371 28.823 25.172 1.00 0.00 C ATOM 46 O ASN A 4 18.748 28.581 26.322 1.00 0.00 O ATOM 47 CB ASN A 4 17.414 26.543 24.580 1.00 0.00 C ATOM 48 CG ASN A 4 15.978 27.001 24.670 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.475 27.337 25.730 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.294 27.074 23.554 1.00 0.00 N ATOM 0 H ASN A 4 19.923 26.410 24.401 1.00 0.00 H new ATOM 0 HA ASN A 4 17.868 28.150 23.226 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.496 25.711 23.881 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.750 26.178 25.551 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.332 27.414 23.567 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.723 26.791 22.673 1.00 0.00 H new ATOM 57 N LEU A 5 17.964 30.043 24.804 1.00 0.00 N ATOM 58 CA LEU A 5 18.095 31.216 25.674 1.00 0.00 C ATOM 59 C LEU A 5 17.266 31.079 26.953 1.00 0.00 C ATOM 60 O LEU A 5 17.746 31.450 28.020 1.00 0.00 O ATOM 61 CB LEU A 5 17.755 32.479 24.864 1.00 0.00 C ATOM 62 CG LEU A 5 17.767 33.785 25.682 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.133 34.063 26.313 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.411 34.959 24.771 1.00 0.00 C ATOM 0 H LEU A 5 17.537 30.244 23.900 1.00 0.00 H new ATOM 0 HA LEU A 5 19.126 31.299 26.018 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.467 32.572 24.044 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.769 32.354 24.417 1.00 0.00 H new ATOM 0 HG LEU A 5 17.036 33.670 26.483 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.090 34.994 26.879 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.398 33.244 26.982 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.885 34.150 25.529 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.419 35.883 25.349 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.141 35.028 23.965 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.418 34.804 24.349 1.00 0.00 H new ATOM 76 N ARG A 6 16.074 30.475 26.875 1.00 0.00 N ATOM 77 CA ARG A 6 15.224 30.236 28.049 1.00 0.00 C ATOM 78 C ARG A 6 15.906 29.314 29.063 1.00 0.00 C ATOM 79 O ARG A 6 15.921 29.637 30.247 1.00 0.00 O ATOM 80 CB ARG A 6 13.854 29.696 27.610 1.00 0.00 C ATOM 81 CG ARG A 6 12.818 29.858 28.732 1.00 0.00 C ATOM 82 CD ARG A 6 11.479 29.194 28.401 1.00 0.00 C ATOM 83 NE ARG A 6 10.882 29.722 27.162 1.00 0.00 N ATOM 84 CZ ARG A 6 9.601 29.883 26.905 1.00 0.00 C ATOM 85 NH1 ARG A 6 8.649 29.517 27.717 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 9.248 30.448 25.791 1.00 0.00 N ATOM 0 H ARG A 6 15.672 30.139 26.000 1.00 0.00 H new ATOM 0 HA ARG A 6 15.065 31.187 28.557 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.518 30.226 26.719 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.943 28.644 27.340 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.214 29.428 29.652 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.656 30.919 28.920 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.625 28.118 28.301 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.786 29.347 29.229 1.00 0.00 H new ATOM 0 HE ARG A 6 11.532 29.992 26.423 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.880 29.079 28.609 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.674 29.669 27.461 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.959 30.760 25.130 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.259 30.580 25.577 1.00 0.00 H new ATOM 100 N ARG A 7 16.525 28.209 28.622 1.00 0.00 N ATOM 101 CA ARG A 7 17.287 27.315 29.523 1.00 0.00 C ATOM 102 C ARG A 7 18.462 28.035 30.187 1.00 0.00 C ATOM 103 O ARG A 7 18.649 27.904 31.396 1.00 0.00 O ATOM 104 CB ARG A 7 17.765 26.058 28.777 1.00 0.00 C ATOM 105 CG ARG A 7 16.580 25.160 28.398 1.00 0.00 C ATOM 106 CD ARG A 7 17.028 23.910 27.636 1.00 0.00 C ATOM 107 NE ARG A 7 15.847 23.159 27.186 1.00 0.00 N ATOM 108 CZ ARG A 7 15.575 22.742 25.965 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.475 22.647 25.028 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.357 22.406 25.674 1.00 0.00 N ATOM 0 H ARG A 7 16.516 27.908 27.647 1.00 0.00 H new ATOM 0 HA ARG A 7 16.608 27.005 30.317 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.308 26.349 27.878 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.462 25.502 29.404 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.047 24.862 29.301 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.878 25.726 27.786 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.640 24.193 26.780 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.648 23.283 28.277 1.00 0.00 H new ATOM 0 HE ARG A 7 15.157 22.934 27.903 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.443 22.901 25.223 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.211 22.318 24.099 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.628 22.467 26.384 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.128 22.081 24.735 1.00 0.00 H new ATOM 124 N CYS A 8 19.209 28.835 29.425 1.00 0.00 N ATOM 125 CA CYS A 8 20.315 29.629 29.957 1.00 0.00 C ATOM 126 C CYS A 8 19.846 30.709 30.960 1.00 0.00 C ATOM 127 O CYS A 8 20.411 30.827 32.046 1.00 0.00 O ATOM 128 CB CYS A 8 21.109 30.203 28.774 1.00 0.00 C ATOM 129 SG CYS A 8 22.606 31.120 29.228 1.00 0.00 S ATOM 0 H CYS A 8 19.064 28.950 28.422 1.00 0.00 H new ATOM 0 HA CYS A 8 20.972 28.989 30.545 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.390 29.383 28.113 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.456 30.863 28.204 1.00 0.00 H new ATOM 134 N GLU A 9 18.772 31.446 30.651 1.00 0.00 N ATOM 135 CA GLU A 9 18.158 32.432 31.553 1.00 0.00 C ATOM 136 C GLU A 9 17.638 31.802 32.849 1.00 0.00 C ATOM 137 O GLU A 9 18.021 32.265 33.918 1.00 0.00 O ATOM 138 CB GLU A 9 17.033 33.200 30.833 1.00 0.00 C ATOM 139 CG GLU A 9 17.562 34.334 29.935 1.00 0.00 C ATOM 140 CD GLU A 9 17.424 35.714 30.578 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.888 36.645 29.926 1.00 0.00 O ATOM 142 OE2 GLU A 9 17.837 35.895 31.742 1.00 0.00 O1- ATOM 0 H GLU A 9 18.296 31.374 29.752 1.00 0.00 H new ATOM 0 HA GLU A 9 18.943 33.134 31.835 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.454 32.503 30.227 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.353 33.618 31.575 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.611 34.149 29.705 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.021 34.324 28.989 1.00 0.00 H new ATOM 149 N LEU A 10 16.835 30.731 32.804 1.00 0.00 N ATOM 150 CA LEU A 10 16.323 30.076 34.023 1.00 0.00 C ATOM 151 C LEU A 10 17.455 29.552 34.913 1.00 0.00 C ATOM 152 O LEU A 10 17.410 29.719 36.134 1.00 0.00 O ATOM 153 CB LEU A 10 15.389 28.907 33.661 1.00 0.00 C ATOM 154 CG LEU A 10 14.105 29.347 32.951 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.376 28.130 32.380 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.147 30.097 33.880 1.00 0.00 C ATOM 0 H LEU A 10 16.523 30.296 31.936 1.00 0.00 H new ATOM 0 HA LEU A 10 15.770 30.834 34.577 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.927 28.208 33.021 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.125 28.368 34.571 1.00 0.00 H new ATOM 0 HG LEU A 10 14.407 30.026 32.153 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.465 28.454 31.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.023 27.621 31.666 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.120 27.446 33.189 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.254 30.386 33.326 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.865 29.450 34.711 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.639 30.990 34.266 1.00 0.00 H new ATOM 168 N SER A 11 18.479 28.979 34.278 1.00 0.00 N ATOM 169 CA SER A 11 19.700 28.494 34.937 1.00 0.00 C ATOM 170 C SER A 11 20.425 29.619 35.691 1.00 0.00 C ATOM 171 O SER A 11 20.622 29.527 36.904 1.00 0.00 O ATOM 172 CB SER A 11 20.600 27.815 33.896 1.00 0.00 C ATOM 173 OG SER A 11 21.789 27.275 34.455 1.00 0.00 O ATOM 0 H SER A 11 18.486 28.834 33.268 1.00 0.00 H new ATOM 0 HA SER A 11 19.429 27.757 35.693 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.041 27.018 33.406 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.864 28.539 33.125 1.00 0.00 H new ATOM 0 HG SER A 11 22.321 26.854 33.748 1.00 0.00 H new ATOM 179 N CYS A 12 20.749 30.731 35.018 1.00 0.00 N ATOM 180 CA CYS A 12 21.389 31.886 35.658 1.00 0.00 C ATOM 181 C CYS A 12 20.482 32.555 36.713 1.00 0.00 C ATOM 182 O CYS A 12 20.942 32.910 37.802 1.00 0.00 O ATOM 183 CB CYS A 12 21.800 32.886 34.572 1.00 0.00 C ATOM 184 SG CYS A 12 22.994 32.279 33.346 1.00 0.00 S ATOM 0 H CYS A 12 20.576 30.854 34.020 1.00 0.00 H new ATOM 0 HA CYS A 12 22.270 31.537 36.196 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.902 33.211 34.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.222 33.766 35.057 1.00 0.00 H new ATOM 189 N ARG A 13 19.176 32.680 36.442 1.00 0.00 N ATOM 190 CA ARG A 13 18.197 33.296 37.356 1.00 0.00 C ATOM 191 C ARG A 13 17.919 32.442 38.593 1.00 0.00 C ATOM 192 O ARG A 13 17.547 33.004 39.622 1.00 0.00 O ATOM 193 CB ARG A 13 16.899 33.616 36.602 1.00 0.00 C ATOM 194 CG ARG A 13 17.039 34.767 35.588 1.00 0.00 C ATOM 195 CD ARG A 13 15.717 34.955 34.832 1.00 0.00 C ATOM 196 NE ARG A 13 15.858 35.883 33.696 1.00 0.00 N ATOM 197 CZ ARG A 13 14.979 36.755 33.235 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.788 36.911 33.738 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 15.301 37.496 32.220 1.00 0.00 N ATOM 0 H ARG A 13 18.761 32.352 35.570 1.00 0.00 H new ATOM 0 HA ARG A 13 18.636 34.224 37.721 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.564 32.721 36.078 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.124 33.872 37.324 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.308 35.689 36.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.843 34.549 34.885 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.366 33.989 34.469 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.958 35.333 35.517 1.00 0.00 H new ATOM 0 HE ARG A 13 16.750 35.848 33.202 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.491 36.343 34.531 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.152 37.602 33.339 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.221 37.400 31.790 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.634 38.174 31.852 1.00 0.00 H new ATOM 213 N SER A 14 18.179 31.129 38.560 1.00 0.00 N ATOM 214 CA SER A 14 18.135 30.278 39.761 1.00 0.00 C ATOM 215 C SER A 14 19.253 30.648 40.753 1.00 0.00 C ATOM 216 O SER A 14 19.077 30.497 41.966 1.00 0.00 O ATOM 217 CB SER A 14 18.174 28.785 39.386 1.00 0.00 C ATOM 218 OG SER A 14 17.866 27.984 40.522 1.00 0.00 O ATOM 0 H SER A 14 18.425 30.627 37.707 1.00 0.00 H new ATOM 0 HA SER A 14 17.186 30.462 40.265 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.461 28.585 38.587 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.161 28.524 39.005 1.00 0.00 H new ATOM 0 HG SER A 14 17.892 27.037 40.271 1.00 0.00 H new ATOM 224 N LEU A 15 20.371 31.198 40.260 1.00 0.00 N ATOM 225 CA LEU A 15 21.435 31.808 41.076 1.00 0.00 C ATOM 226 C LEU A 15 21.098 33.269 41.427 1.00 0.00 C ATOM 227 O LEU A 15 21.239 33.684 42.580 1.00 0.00 O ATOM 228 CB LEU A 15 22.792 31.715 40.349 1.00 0.00 C ATOM 229 CG LEU A 15 23.124 30.343 39.733 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.527 30.380 39.130 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.063 29.204 40.752 1.00 0.00 C ATOM 0 H LEU A 15 20.567 31.233 39.260 1.00 0.00 H new ATOM 0 HA LEU A 15 21.507 31.252 42.011 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.812 32.463 39.557 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.581 31.977 41.054 1.00 0.00 H new ATOM 0 HG LEU A 15 22.370 30.149 38.970 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.761 29.409 38.694 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.570 31.145 38.355 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.252 30.612 39.910 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.306 28.262 40.260 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.780 29.392 41.551 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.059 29.145 41.172 1.00 0.00 H new ATOM 243 N GLY A 16 20.593 34.040 40.454 1.00 0.00 N ATOM 244 CA GLY A 16 20.015 35.374 40.674 1.00 0.00 C ATOM 245 C GLY A 16 20.341 36.456 39.635 1.00 0.00 C ATOM 246 O GLY A 16 20.019 37.616 39.892 1.00 0.00 O ATOM 0 H GLY A 16 20.574 33.750 39.476 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.931 35.269 40.725 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.347 35.730 41.649 1.00 0.00 H new ATOM 250 N LEU A 17 20.939 36.123 38.485 1.00 0.00 N ATOM 251 CA LEU A 17 21.294 37.064 37.400 1.00 0.00 C ATOM 252 C LEU A 17 20.794 36.571 36.028 1.00 0.00 C ATOM 253 O LEU A 17 20.311 35.446 35.932 1.00 0.00 O ATOM 254 CB LEU A 17 22.800 37.411 37.445 1.00 0.00 C ATOM 255 CG LEU A 17 23.774 36.388 36.827 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.191 36.965 36.777 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.837 35.077 37.616 1.00 0.00 C ATOM 0 H LEU A 17 21.201 35.161 38.271 1.00 0.00 H new ATOM 0 HA LEU A 17 20.767 38.004 37.564 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.943 38.364 36.937 1.00 0.00 H new ATOM 0 HB3 LEU A 17 23.082 37.560 38.487 1.00 0.00 H new ATOM 0 HG LEU A 17 23.395 36.179 35.827 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.867 36.231 36.338 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.194 37.870 36.170 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.522 37.205 37.787 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.538 34.396 37.134 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.170 35.281 38.634 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.848 34.620 37.642 1.00 0.00 H new ATOM 269 N LEU A 18 20.872 37.390 34.977 1.00 0.00 N ATOM 270 CA LEU A 18 20.369 37.030 33.643 1.00 0.00 C ATOM 271 C LEU A 18 21.247 35.978 32.964 1.00 0.00 C ATOM 272 O LEU A 18 22.420 35.818 33.293 1.00 0.00 O ATOM 273 CB LEU A 18 20.293 38.253 32.715 1.00 0.00 C ATOM 274 CG LEU A 18 19.414 39.403 33.225 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.784 40.690 32.496 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.936 39.112 32.994 1.00 0.00 C ATOM 0 H LEU A 18 21.285 38.322 35.023 1.00 0.00 H new ATOM 0 HA LEU A 18 19.371 36.624 33.805 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.303 38.631 32.555 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.916 37.931 31.745 1.00 0.00 H new ATOM 0 HG LEU A 18 19.586 39.510 34.296 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.159 41.506 32.859 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.832 40.925 32.682 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.626 40.560 31.425 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.339 39.945 33.366 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.753 38.982 31.927 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.657 38.201 33.524 1.00 0.00 H new ATOM 288 N GLY A 19 20.698 35.347 31.930 1.00 0.00 N ATOM 289 CA GLY A 19 21.425 34.465 31.007 1.00 0.00 C ATOM 290 C GLY A 19 21.478 34.984 29.566 1.00 0.00 C ATOM 291 O GLY A 19 20.570 35.672 29.097 1.00 0.00 O ATOM 0 H GLY A 19 19.708 35.434 31.700 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.443 34.332 31.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.954 33.482 31.012 1.00 0.00 H new ATOM 295 N LYS A 20 22.554 34.644 28.845 1.00 0.00 N ATOM 296 CA LYS A 20 22.777 34.868 27.405 1.00 0.00 C ATOM 297 C LYS A 20 23.366 33.616 26.746 1.00 0.00 C ATOM 298 O LYS A 20 24.317 33.022 27.257 1.00 0.00 O ATOM 299 CB LYS A 20 23.734 36.052 27.176 1.00 0.00 C ATOM 300 CG LYS A 20 23.314 37.362 27.850 1.00 0.00 C ATOM 301 CD LYS A 20 22.019 37.960 27.293 1.00 0.00 C ATOM 302 CE LYS A 20 21.524 38.998 28.297 1.00 0.00 C ATOM 303 NZ LYS A 20 20.295 39.679 27.837 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.348 34.173 29.279 1.00 0.00 H new ATOM 0 HA LYS A 20 21.810 35.094 26.955 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.724 35.775 27.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.824 36.225 26.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.191 37.186 28.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.117 38.091 27.737 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.196 38.421 26.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.270 37.182 27.145 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.332 38.513 29.254 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.306 39.738 28.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.996 40.375 28.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.483 40.165 26.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.540 38.977 27.700 1.00 0.00 H new ATOM 317 N CYS A 21 22.826 33.235 25.590 1.00 0.00 N ATOM 318 CA CYS A 21 23.436 32.213 24.734 1.00 0.00 C ATOM 319 C CYS A 21 24.541 32.819 23.860 1.00 0.00 C ATOM 320 O CYS A 21 24.481 33.991 23.492 1.00 0.00 O ATOM 321 CB CYS A 21 22.374 31.561 23.853 1.00 0.00 C ATOM 322 SG CYS A 21 21.340 30.327 24.683 1.00 0.00 S ATOM 0 H CYS A 21 21.958 33.622 25.220 1.00 0.00 H new ATOM 0 HA CYS A 21 23.883 31.454 25.377 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.729 32.342 23.450 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.868 31.087 23.005 1.00 0.00 H new ATOM 327 N ILE A 22 25.546 32.016 23.511 1.00 0.00 N ATOM 328 CA ILE A 22 26.645 32.389 22.614 1.00 0.00 C ATOM 329 C ILE A 22 26.879 31.234 21.642 1.00 0.00 C ATOM 330 O ILE A 22 27.699 30.342 21.891 1.00 0.00 O ATOM 331 CB ILE A 22 27.908 32.802 23.404 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.598 33.854 24.495 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.935 33.367 22.407 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.785 34.115 25.420 1.00 0.00 C ATOM 0 H ILE A 22 25.622 31.058 23.854 1.00 0.00 H new ATOM 0 HA ILE A 22 26.382 33.274 22.035 1.00 0.00 H new ATOM 0 HB ILE A 22 28.302 31.924 23.915 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.302 34.789 24.018 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.748 33.516 25.088 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.836 33.666 22.943 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.187 32.603 21.672 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.511 34.233 21.899 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.509 34.861 26.165 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.066 33.189 25.921 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.629 34.481 24.835 1.00 0.00 H new ATOM 346 N GLY A 23 26.068 31.232 20.586 1.00 0.00 N ATOM 347 CA GLY A 23 25.962 30.162 19.595 1.00 0.00 C ATOM 348 C GLY A 23 25.405 28.858 20.174 1.00 0.00 C ATOM 349 O GLY A 23 24.219 28.566 20.046 1.00 0.00 O ATOM 0 H GLY A 23 25.439 32.010 20.389 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.320 30.493 18.779 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.947 29.971 19.168 1.00 0.00 H new ATOM 353 N GLU A 24 26.260 28.077 20.833 1.00 0.00 N ATOM 354 CA GLU A 24 25.920 26.821 21.517 1.00 0.00 C ATOM 355 C GLU A 24 26.340 26.784 23.001 1.00 0.00 C ATOM 356 O GLU A 24 26.002 25.833 23.710 1.00 0.00 O ATOM 357 CB GLU A 24 26.462 25.629 20.711 1.00 0.00 C ATOM 358 CG GLU A 24 27.996 25.555 20.695 1.00 0.00 C ATOM 359 CD GLU A 24 28.496 24.485 19.727 1.00 0.00 C ATOM 360 OE1 GLU A 24 29.415 24.777 18.928 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.000 23.338 19.767 1.00 0.00 O1- ATOM 0 H GLU A 24 27.250 28.308 20.911 1.00 0.00 H new ATOM 0 HA GLU A 24 24.833 26.751 21.552 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.065 24.705 21.131 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.097 25.696 19.686 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.405 26.524 20.410 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.361 25.338 21.699 1.00 0.00 H new ATOM 368 N GLU A 25 27.047 27.806 23.485 1.00 0.00 N ATOM 369 CA GLU A 25 27.449 27.978 24.887 1.00 0.00 C ATOM 370 C GLU A 25 26.480 28.912 25.648 1.00 0.00 C ATOM 371 O GLU A 25 25.742 29.673 25.024 1.00 0.00 O ATOM 372 CB GLU A 25 28.903 28.494 24.906 1.00 0.00 C ATOM 373 CG GLU A 25 29.594 28.509 26.278 1.00 0.00 C ATOM 374 CD GLU A 25 29.552 27.136 26.955 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.578 26.839 27.685 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.496 26.336 26.751 1.00 0.00 O1- ATOM 0 H GLU A 25 27.370 28.569 22.889 1.00 0.00 H new ATOM 0 HA GLU A 25 27.400 27.023 25.410 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.495 27.878 24.230 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.913 29.507 24.505 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.631 28.823 26.159 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.110 29.245 26.920 1.00 0.00 H new ATOM 383 N CYS A 26 26.506 28.892 26.983 1.00 0.00 N ATOM 384 CA CYS A 26 25.742 29.794 27.860 1.00 0.00 C ATOM 385 C CYS A 26 26.672 30.625 28.771 1.00 0.00 C ATOM 386 O CYS A 26 27.738 30.155 29.191 1.00 0.00 O ATOM 387 CB CYS A 26 24.722 28.949 28.641 1.00 0.00 C ATOM 388 SG CYS A 26 23.862 29.733 30.042 1.00 0.00 S ATOM 0 H CYS A 26 27.077 28.227 27.504 1.00 0.00 H new ATOM 0 HA CYS A 26 25.201 30.532 27.267 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.966 28.601 27.937 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.238 28.065 29.017 1.00 0.00 H new ATOM 393 N ALA A 27 26.265 31.855 29.099 1.00 0.00 N ATOM 394 CA ALA A 27 26.952 32.768 30.014 1.00 0.00 C ATOM 395 C ALA A 27 25.941 33.613 30.815 1.00 0.00 C ATOM 396 O ALA A 27 24.875 33.962 30.305 1.00 0.00 O ATOM 397 CB ALA A 27 27.905 33.649 29.197 1.00 0.00 C ATOM 0 H ALA A 27 25.410 32.258 28.716 1.00 0.00 H new ATOM 0 HA ALA A 27 27.527 32.198 30.743 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.426 34.336 29.863 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.632 33.020 28.684 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.335 34.218 28.462 1.00 0.00 H new ATOM 403 N CYS A 28 26.269 33.955 32.063 1.00 0.00 N ATOM 404 CA CYS A 28 25.405 34.718 32.963 1.00 0.00 C ATOM 405 C CYS A 28 25.882 36.173 33.120 1.00 0.00 C ATOM 406 O CYS A 28 27.081 36.425 33.282 1.00 0.00 O ATOM 407 CB CYS A 28 25.314 34.003 34.317 1.00 0.00 C ATOM 408 SG CYS A 28 24.793 32.262 34.297 1.00 0.00 S ATOM 0 H CYS A 28 27.163 33.703 32.484 1.00 0.00 H new ATOM 0 HA CYS A 28 24.408 34.768 32.525 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.292 34.059 34.796 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.618 34.558 34.947 1.00 0.00 H new ATOM 413 N VAL A 29 24.955 37.137 33.106 1.00 0.00 N ATOM 414 CA VAL A 29 25.241 38.588 33.030 1.00 0.00 C ATOM 415 C VAL A 29 24.380 39.430 34.000 1.00 0.00 C ATOM 416 O VAL A 29 23.282 38.999 34.361 1.00 0.00 O ATOM 417 CB VAL A 29 25.128 39.128 31.583 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.890 38.272 30.563 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.686 39.267 31.090 1.00 0.00 C ATOM 0 H VAL A 29 23.957 36.932 33.148 1.00 0.00 H new ATOM 0 HA VAL A 29 26.277 38.697 33.352 1.00 0.00 H new ATOM 0 HB VAL A 29 25.580 40.118 31.647 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.773 38.701 29.568 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.948 38.248 30.826 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.492 37.257 30.570 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.686 39.650 30.070 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.199 38.292 31.112 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.145 39.958 31.737 1.00 0.00 H new ATOM 429 N PRO A 30 24.842 40.618 34.450 1.00 0.00 N ATOM 430 CA PRO A 30 24.112 41.443 35.425 1.00 0.00 C ATOM 431 C PRO A 30 22.848 42.142 34.890 1.00 0.00 C ATOM 432 O PRO A 30 22.757 42.451 33.698 1.00 0.00 O ATOM 433 CB PRO A 30 25.113 42.499 35.922 1.00 0.00 C ATOM 434 CG PRO A 30 26.478 41.926 35.552 1.00 0.00 C ATOM 435 CD PRO A 30 26.175 41.180 34.257 1.00 0.00 C ATOM 0 HA PRO A 30 23.740 40.782 36.208 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.944 43.464 35.444 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.025 42.656 36.997 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.222 42.709 35.406 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.863 41.260 36.325 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.200 41.852 33.399 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.910 40.397 34.071 1.00 0.00 H new ATOM 443 N TYR A 31 21.917 42.455 35.801 1.00 0.00 N ATOM 444 CA TYR A 31 20.751 43.332 35.586 1.00 0.00 C ATOM 445 C TYR A 31 21.164 44.816 35.607 1.00 0.00 C ATOM 446 O TYR A 31 20.876 45.539 34.623 1.00 0.00 O ATOM 447 CB TYR A 31 19.680 43.060 36.665 1.00 0.00 C ATOM 448 CG TYR A 31 18.834 41.798 36.526 1.00 0.00 C ATOM 449 CD1 TYR A 31 17.591 41.866 35.866 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.213 40.596 37.154 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.714 40.763 35.862 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.346 39.481 37.140 1.00 0.00 C ATOM 453 CZ TYR A 31 17.093 39.563 36.496 1.00 0.00 C ATOM 454 OH TYR A 31 16.236 38.507 36.543 1.00 0.00 O ATOM 455 OXT TYR A 31 21.716 45.286 36.633 1.00 0.00 O1- ATOM 0 H TYR A 31 21.955 42.089 36.752 1.00 0.00 H new ATOM 0 HA TYR A 31 20.333 43.112 34.604 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.181 43.022 37.632 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.004 43.915 36.689 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.307 42.775 35.357 1.00 0.00 H new ATOM 0 HD2 TYR A 31 20.171 40.526 37.648 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.753 40.837 35.374 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.643 38.562 37.624 1.00 0.00 H new ATOM 0 HH TYR A 31 16.661 37.762 37.017 1.00 0.00 H new TER 465 TYR A 31