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+ -142:sc= 0.0997 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.823 K(o=0.82,f=-7.9!) USER MOD Single : A 11 SER OG : rot 90:sc= 1.24 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 -29:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 27.711 21.439 21.470 1.00 0.00 N ATOM 2 CA ALA A 1 26.268 21.477 21.150 1.00 0.00 C ATOM 3 C ALA A 1 25.861 22.899 20.750 1.00 0.00 C ATOM 4 O ALA A 1 26.719 23.688 20.362 1.00 0.00 O ATOM 5 CB ALA A 1 25.461 20.929 22.340 1.00 0.00 C ATOM 0 H1 ALA A 1 28.120 20.548 21.122 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.189 22.242 21.013 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.840 21.500 22.500 1.00 0.00 H new ATOM 0 HA ALA A 1 26.050 20.836 20.295 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.398 20.958 22.103 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.761 19.900 22.540 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.652 21.540 23.222 1.00 0.00 H new ATOM 13 N PHE A 2 24.573 23.245 20.831 1.00 0.00 N ATOM 14 CA PHE A 2 24.078 24.626 20.737 1.00 0.00 C ATOM 15 C PHE A 2 23.617 25.116 22.126 1.00 0.00 C ATOM 16 O PHE A 2 23.396 24.313 23.040 1.00 0.00 O ATOM 17 CB PHE A 2 22.938 24.708 19.708 1.00 0.00 C ATOM 18 CG PHE A 2 23.310 24.347 18.280 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.766 23.206 17.661 1.00 0.00 C ATOM 20 CD2 PHE A 2 24.161 25.188 17.542 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.059 22.918 16.317 1.00 0.00 C ATOM 22 CE2 PHE A 2 24.455 24.900 16.198 1.00 0.00 C ATOM 23 CZ PHE A 2 23.902 23.766 15.581 1.00 0.00 C ATOM 0 H PHE A 2 23.829 22.561 20.966 1.00 0.00 H new ATOM 0 HA PHE A 2 24.884 25.278 20.399 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.133 24.048 20.032 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.540 25.723 19.715 1.00 0.00 H new ATOM 0 HD1 PHE A 2 22.119 22.548 18.222 1.00 0.00 H new ATOM 0 HD2 PHE A 2 24.592 26.061 18.011 1.00 0.00 H new ATOM 0 HE1 PHE A 2 22.635 22.042 15.849 1.00 0.00 H new ATOM 0 HE2 PHE A 2 25.108 25.553 15.638 1.00 0.00 H new ATOM 0 HZ PHE A 2 24.124 23.548 14.547 1.00 0.00 H new ATOM 33 N CYS A 3 23.464 26.432 22.293 1.00 0.00 N ATOM 34 CA CYS A 3 22.935 27.065 23.508 1.00 0.00 C ATOM 35 C CYS A 3 21.462 27.473 23.346 1.00 0.00 C ATOM 36 O CYS A 3 21.124 28.225 22.428 1.00 0.00 O ATOM 37 CB CYS A 3 23.811 28.281 23.840 1.00 0.00 C ATOM 38 SG CYS A 3 23.258 29.335 25.213 1.00 0.00 S ATOM 0 H CYS A 3 23.711 27.106 21.569 1.00 0.00 H new ATOM 0 HA CYS A 3 22.966 26.348 24.328 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.816 27.925 24.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.888 28.900 22.946 1.00 0.00 H new ATOM 43 N ASN A 4 20.584 27.036 24.253 1.00 0.00 N ATOM 44 CA ASN A 4 19.201 27.512 24.333 1.00 0.00 C ATOM 45 C ASN A 4 19.112 28.707 25.297 1.00 0.00 C ATOM 46 O ASN A 4 19.445 28.600 26.485 1.00 0.00 O ATOM 47 CB ASN A 4 18.279 26.358 24.752 1.00 0.00 C ATOM 48 CG ASN A 4 16.834 26.788 24.838 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.405 27.345 25.826 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.033 26.579 23.825 1.00 0.00 N ATOM 0 H ASN A 4 20.815 26.336 24.958 1.00 0.00 H new ATOM 0 HA ASN A 4 18.870 27.859 23.354 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.372 25.542 24.035 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.600 25.971 25.719 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.061 26.883 23.872 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.381 26.112 22.988 1.00 0.00 H new ATOM 57 N LEU A 5 18.649 29.851 24.789 1.00 0.00 N ATOM 58 CA LEU A 5 18.573 31.099 25.545 1.00 0.00 C ATOM 59 C LEU A 5 17.541 31.039 26.684 1.00 0.00 C ATOM 60 O LEU A 5 17.843 31.474 27.800 1.00 0.00 O ATOM 61 CB LEU A 5 18.302 32.244 24.552 1.00 0.00 C ATOM 62 CG LEU A 5 18.125 33.627 25.207 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.410 34.072 25.908 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.767 34.672 24.153 1.00 0.00 C ATOM 0 H LEU A 5 18.313 29.936 23.830 1.00 0.00 H new ATOM 0 HA LEU A 5 19.523 31.278 26.049 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.127 32.295 23.841 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.404 32.008 23.981 1.00 0.00 H new ATOM 0 HG LEU A 5 17.322 33.541 25.939 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.257 35.051 26.362 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.671 33.350 26.682 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.219 34.132 25.180 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.645 35.644 24.631 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.564 34.729 23.412 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.836 34.390 23.662 1.00 0.00 H new ATOM 76 N ARG A 6 16.356 30.451 26.456 1.00 0.00 N ATOM 77 CA ARG A 6 15.316 30.354 27.496 1.00 0.00 C ATOM 78 C ARG A 6 15.753 29.463 28.660 1.00 0.00 C ATOM 79 O ARG A 6 15.534 29.858 29.805 1.00 0.00 O ATOM 80 CB ARG A 6 13.927 30.071 26.880 1.00 0.00 C ATOM 81 CG ARG A 6 13.432 28.620 26.887 1.00 0.00 C ATOM 82 CD ARG A 6 12.671 28.290 28.166 1.00 0.00 C ATOM 83 NE ARG A 6 12.270 26.883 28.194 1.00 0.00 N ATOM 84 CZ ARG A 6 11.409 26.342 29.039 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.837 27.040 29.982 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.094 25.085 28.966 1.00 0.00 N ATOM 0 H ARG A 6 16.093 30.036 25.562 1.00 0.00 H new ATOM 0 HA ARG A 6 15.187 31.326 27.973 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.194 30.679 27.410 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.941 30.417 25.846 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.786 28.452 26.025 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.282 27.945 26.785 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.296 28.510 29.031 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.788 28.924 28.241 1.00 0.00 H new ATOM 0 HE ARG A 6 12.692 26.265 27.501 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.050 28.032 30.083 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.177 26.593 30.618 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.513 24.495 28.247 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.428 24.687 29.628 1.00 0.00 H new ATOM 100 N ARG A 7 16.455 28.347 28.410 1.00 0.00 N ATOM 101 CA ARG A 7 17.101 27.527 29.452 1.00 0.00 C ATOM 102 C ARG A 7 18.294 28.228 30.095 1.00 0.00 C ATOM 103 O ARG A 7 18.495 28.062 31.295 1.00 0.00 O ATOM 104 CB ARG A 7 17.537 26.158 28.899 1.00 0.00 C ATOM 105 CG ARG A 7 16.343 25.222 28.644 1.00 0.00 C ATOM 106 CD ARG A 7 16.794 23.769 28.444 1.00 0.00 C ATOM 107 NE ARG A 7 17.507 23.553 27.171 1.00 0.00 N ATOM 108 CZ ARG A 7 17.013 23.089 26.038 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.762 22.761 25.887 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.790 22.940 25.009 1.00 0.00 N ATOM 0 H ARG A 7 16.593 27.982 27.467 1.00 0.00 H new ATOM 0 HA ARG A 7 16.348 27.376 30.225 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.087 26.303 27.969 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.222 25.686 29.604 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.652 25.276 29.485 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.798 25.559 27.762 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.443 23.480 29.270 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.922 23.116 28.480 1.00 0.00 H new ATOM 0 HE ARG A 7 18.499 23.790 27.165 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.112 22.858 26.667 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.432 22.407 24.989 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.779 23.181 25.077 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.412 22.582 24.132 1.00 0.00 H new ATOM 124 N CYS A 8 19.049 29.048 29.363 1.00 0.00 N ATOM 125 CA CYS A 8 20.152 29.824 29.943 1.00 0.00 C ATOM 126 C CYS A 8 19.625 30.828 30.986 1.00 0.00 C ATOM 127 O CYS A 8 20.151 30.913 32.091 1.00 0.00 O ATOM 128 CB CYS A 8 20.959 30.482 28.812 1.00 0.00 C ATOM 129 SG CYS A 8 22.399 31.457 29.322 1.00 0.00 S ATOM 0 H CYS A 8 18.918 29.194 28.362 1.00 0.00 H new ATOM 0 HA CYS A 8 20.831 29.166 30.485 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.298 29.700 28.132 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.290 31.129 28.245 1.00 0.00 H new ATOM 134 N GLU A 9 18.504 31.497 30.703 1.00 0.00 N ATOM 135 CA GLU A 9 17.795 32.339 31.677 1.00 0.00 C ATOM 136 C GLU A 9 17.292 31.550 32.910 1.00 0.00 C ATOM 137 O GLU A 9 17.529 32.004 34.028 1.00 0.00 O ATOM 138 CB GLU A 9 16.672 33.098 30.949 1.00 0.00 C ATOM 139 CG GLU A 9 17.208 34.278 30.110 1.00 0.00 C ATOM 140 CD GLU A 9 17.115 35.639 30.810 1.00 0.00 C ATOM 141 OE1 GLU A 9 17.366 35.729 32.035 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.781 36.632 30.116 1.00 0.00 O1- ATOM 0 H GLU A 9 18.058 31.471 29.786 1.00 0.00 H new ATOM 0 HA GLU A 9 18.497 33.062 32.093 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.133 32.409 30.299 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.956 33.472 31.681 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.250 34.084 29.854 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.653 34.325 29.173 1.00 0.00 H new ATOM 149 N LEU A 10 16.714 30.344 32.759 1.00 0.00 N ATOM 150 CA LEU A 10 16.352 29.476 33.909 1.00 0.00 C ATOM 151 C LEU A 10 17.571 29.034 34.730 1.00 0.00 C ATOM 152 O LEU A 10 17.506 28.921 35.957 1.00 0.00 O ATOM 153 CB LEU A 10 15.651 28.183 33.448 1.00 0.00 C ATOM 154 CG LEU A 10 14.356 28.362 32.658 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.843 27.000 32.196 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.263 29.050 33.469 1.00 0.00 C ATOM 0 H LEU A 10 16.484 29.942 31.850 1.00 0.00 H new ATOM 0 HA LEU A 10 15.691 30.091 34.519 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.350 27.614 32.835 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.434 27.578 34.329 1.00 0.00 H new ATOM 0 HG LEU A 10 14.590 28.999 31.805 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.919 27.131 31.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.591 26.526 31.561 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.652 26.369 33.064 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.366 29.151 32.858 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.035 28.453 34.352 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.606 30.038 33.777 1.00 0.00 H new ATOM 168 N SER A 11 18.677 28.760 34.036 1.00 0.00 N ATOM 169 CA SER A 11 19.953 28.344 34.634 1.00 0.00 C ATOM 170 C SER A 11 20.512 29.454 35.530 1.00 0.00 C ATOM 171 O SER A 11 20.849 29.204 36.689 1.00 0.00 O ATOM 172 CB SER A 11 20.986 27.975 33.556 1.00 0.00 C ATOM 173 OG SER A 11 20.496 26.993 32.656 1.00 0.00 O ATOM 0 H SER A 11 18.714 28.822 33.019 1.00 0.00 H new ATOM 0 HA SER A 11 19.759 27.458 35.238 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.262 28.870 32.999 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.892 27.606 34.035 1.00 0.00 H new ATOM 0 HG SER A 11 20.047 27.433 31.904 1.00 0.00 H new ATOM 179 N CYS A 12 20.545 30.688 35.013 1.00 0.00 N ATOM 180 CA CYS A 12 21.085 31.865 35.692 1.00 0.00 C ATOM 181 C CYS A 12 20.126 32.504 36.715 1.00 0.00 C ATOM 182 O CYS A 12 20.595 33.095 37.689 1.00 0.00 O ATOM 183 CB CYS A 12 21.505 32.883 34.629 1.00 0.00 C ATOM 184 SG CYS A 12 22.705 32.259 33.417 1.00 0.00 S ATOM 0 H CYS A 12 20.185 30.898 34.082 1.00 0.00 H new ATOM 0 HA CYS A 12 21.941 31.537 36.282 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.615 33.222 34.098 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.931 33.754 35.127 1.00 0.00 H new ATOM 189 N ARG A 13 18.797 32.367 36.578 1.00 0.00 N ATOM 190 CA ARG A 13 17.841 32.929 37.550 1.00 0.00 C ATOM 191 C ARG A 13 18.011 32.332 38.952 1.00 0.00 C ATOM 192 O ARG A 13 17.914 33.067 39.931 1.00 0.00 O ATOM 193 CB ARG A 13 16.408 32.775 37.013 1.00 0.00 C ATOM 194 CG ARG A 13 15.326 33.412 37.903 1.00 0.00 C ATOM 195 CD ARG A 13 15.513 34.910 38.194 1.00 0.00 C ATOM 196 NE ARG A 13 15.375 35.751 36.984 1.00 0.00 N ATOM 197 CZ ARG A 13 14.616 36.826 36.839 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.783 37.219 37.756 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.670 37.540 35.752 1.00 0.00 N ATOM 0 H ARG A 13 18.358 31.871 35.802 1.00 0.00 H new ATOM 0 HA ARG A 13 18.052 33.992 37.665 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.355 33.222 36.020 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.188 31.714 36.897 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.356 33.270 37.426 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.297 32.875 38.851 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.779 35.226 38.936 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.498 35.070 38.632 1.00 0.00 H new ATOM 0 HE ARG A 13 15.925 35.471 36.172 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.697 36.693 38.626 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.216 38.053 37.606 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.303 37.274 34.998 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.079 38.366 35.654 1.00 0.00 H new ATOM 213 N SER A 14 18.384 31.055 39.060 1.00 0.00 N ATOM 214 CA SER A 14 18.761 30.379 40.321 1.00 0.00 C ATOM 215 C SER A 14 20.056 30.921 40.954 1.00 0.00 C ATOM 216 O SER A 14 20.394 30.577 42.086 1.00 0.00 O ATOM 217 CB SER A 14 18.963 28.886 40.049 1.00 0.00 C ATOM 218 OG SER A 14 17.918 28.361 39.252 1.00 0.00 O ATOM 0 H SER A 14 18.436 30.436 38.251 1.00 0.00 H new ATOM 0 HA SER A 14 17.948 30.567 41.022 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.918 28.732 39.547 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.009 28.345 40.994 1.00 0.00 H new ATOM 0 HG SER A 14 18.075 27.407 39.094 1.00 0.00 H new ATOM 224 N LEU A 15 20.802 31.746 40.212 1.00 0.00 N ATOM 225 CA LEU A 15 22.042 32.420 40.612 1.00 0.00 C ATOM 226 C LEU A 15 21.841 33.941 40.827 1.00 0.00 C ATOM 227 O LEU A 15 22.793 34.639 41.189 1.00 0.00 O ATOM 228 CB LEU A 15 23.118 32.130 39.540 1.00 0.00 C ATOM 229 CG LEU A 15 23.274 30.655 39.118 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.376 30.552 38.067 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.626 29.741 40.290 1.00 0.00 C ATOM 0 H LEU A 15 20.539 31.976 39.254 1.00 0.00 H new ATOM 0 HA LEU A 15 22.367 32.030 41.576 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.885 32.718 38.652 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.079 32.484 39.914 1.00 0.00 H new ATOM 0 HG LEU A 15 22.314 30.327 38.720 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.493 29.512 37.763 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.109 31.156 37.200 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.314 30.915 38.487 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.723 28.715 39.935 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.569 30.063 40.732 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.837 29.792 41.041 1.00 0.00 H new ATOM 243 N GLY A 16 20.618 34.450 40.609 1.00 0.00 N ATOM 244 CA GLY A 16 20.184 35.835 40.847 1.00 0.00 C ATOM 245 C GLY A 16 20.216 36.784 39.638 1.00 0.00 C ATOM 246 O GLY A 16 19.853 37.953 39.783 1.00 0.00 O ATOM 0 H GLY A 16 19.862 33.872 40.241 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.165 35.811 41.234 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.813 36.259 41.630 1.00 0.00 H new ATOM 250 N LEU A 17 20.623 36.322 38.447 1.00 0.00 N ATOM 251 CA LEU A 17 20.912 37.183 37.286 1.00 0.00 C ATOM 252 C LEU A 17 20.441 36.609 35.933 1.00 0.00 C ATOM 253 O LEU A 17 19.822 35.542 35.870 1.00 0.00 O ATOM 254 CB LEU A 17 22.402 37.598 37.331 1.00 0.00 C ATOM 255 CG LEU A 17 23.460 36.592 36.834 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.859 37.178 37.046 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.429 35.267 37.595 1.00 0.00 C ATOM 0 H LEU A 17 20.763 35.329 38.258 1.00 0.00 H new ATOM 0 HA LEU A 17 20.306 38.086 37.365 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.510 38.510 36.744 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.645 37.852 38.363 1.00 0.00 H new ATOM 0 HG LEU A 17 23.233 36.408 35.784 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.608 36.468 36.695 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.952 38.109 36.487 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.014 37.374 38.107 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.196 34.602 37.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.618 35.450 38.653 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.450 34.802 37.477 1.00 0.00 H new ATOM 269 N LEU A 18 20.652 37.353 34.842 1.00 0.00 N ATOM 270 CA LEU A 18 20.196 36.972 33.503 1.00 0.00 C ATOM 271 C LEU A 18 21.096 35.933 32.847 1.00 0.00 C ATOM 272 O LEU A 18 22.264 35.787 33.198 1.00 0.00 O ATOM 273 CB LEU A 18 20.092 38.196 32.581 1.00 0.00 C ATOM 274 CG LEU A 18 19.205 39.317 33.136 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.444 40.572 32.314 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.721 38.957 33.121 1.00 0.00 C ATOM 0 H LEU A 18 21.148 38.244 34.865 1.00 0.00 H new ATOM 0 HA LEU A 18 19.210 36.529 33.641 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.092 38.591 32.404 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.699 37.879 31.615 1.00 0.00 H new ATOM 0 HG LEU A 18 19.475 39.478 34.180 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.821 41.381 32.695 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.493 40.859 32.384 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.190 40.378 31.272 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.141 39.787 33.525 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.405 38.758 32.097 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.556 38.069 33.731 1.00 0.00 H new ATOM 288 N GLY A 19 20.541 35.282 31.825 1.00 0.00 N ATOM 289 CA GLY A 19 21.277 34.423 30.896 1.00 0.00 C ATOM 290 C GLY A 19 21.317 34.981 29.467 1.00 0.00 C ATOM 291 O GLY A 19 20.305 35.485 28.973 1.00 0.00 O ATOM 0 H GLY A 19 19.544 35.338 31.615 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.297 34.295 31.259 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.817 33.435 30.882 1.00 0.00 H new ATOM 295 N LYS A 20 22.464 34.865 28.789 1.00 0.00 N ATOM 296 CA LYS A 20 22.680 35.135 27.352 1.00 0.00 C ATOM 297 C LYS A 20 23.471 33.988 26.727 1.00 0.00 C ATOM 298 O LYS A 20 24.335 33.434 27.395 1.00 0.00 O ATOM 299 CB LYS A 20 23.454 36.453 27.143 1.00 0.00 C ATOM 300 CG LYS A 20 22.891 37.678 27.887 1.00 0.00 C ATOM 301 CD LYS A 20 21.537 38.175 27.373 1.00 0.00 C ATOM 302 CE LYS A 20 20.877 39.032 28.461 1.00 0.00 C ATOM 303 NZ LYS A 20 19.579 39.581 28.007 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.322 34.562 29.251 1.00 0.00 H new ATOM 0 HA LYS A 20 21.704 35.224 26.874 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.486 36.301 27.458 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.476 36.676 26.076 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.794 37.430 28.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.612 38.492 27.815 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.671 38.759 26.462 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.897 37.330 27.119 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.725 38.430 29.357 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.543 39.850 28.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.160 40.155 28.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.728 40.175 27.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.936 38.799 27.769 1.00 0.00 H new ATOM 317 N CYS A 21 23.238 33.647 25.456 1.00 0.00 N ATOM 318 CA CYS A 21 24.155 32.750 24.742 1.00 0.00 C ATOM 319 C CYS A 21 25.337 33.556 24.155 1.00 0.00 C ATOM 320 O CYS A 21 25.134 34.608 23.542 1.00 0.00 O ATOM 321 CB CYS A 21 23.383 31.966 23.671 1.00 0.00 C ATOM 322 SG CYS A 21 22.150 30.809 24.335 1.00 0.00 S ATOM 0 H CYS A 21 22.440 33.970 24.909 1.00 0.00 H new ATOM 0 HA CYS A 21 24.580 32.022 25.433 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.882 32.673 23.010 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.095 31.410 23.061 1.00 0.00 H new ATOM 327 N ILE A 22 26.570 33.076 24.314 1.00 0.00 N ATOM 328 CA ILE A 22 27.807 33.670 23.774 1.00 0.00 C ATOM 329 C ILE A 22 28.573 32.573 23.034 1.00 0.00 C ATOM 330 O ILE A 22 28.831 31.510 23.605 1.00 0.00 O ATOM 331 CB ILE A 22 28.657 34.322 24.896 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.938 35.580 25.438 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.068 34.690 24.389 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.667 36.319 26.566 1.00 0.00 C ATOM 0 H ILE A 22 26.749 32.224 24.846 1.00 0.00 H new ATOM 0 HA ILE A 22 27.566 34.474 23.079 1.00 0.00 H new ATOM 0 HB ILE A 22 28.770 33.597 25.702 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.784 36.274 24.612 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.951 35.288 25.797 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.638 35.145 25.199 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.578 33.789 24.047 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.985 35.396 23.563 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.080 37.184 26.873 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.797 35.649 27.415 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.643 36.650 26.212 1.00 0.00 H new ATOM 346 N GLY A 23 28.930 32.809 21.766 1.00 0.00 N ATOM 347 CA GLY A 23 29.460 31.756 20.897 1.00 0.00 C ATOM 348 C GLY A 23 28.408 30.666 20.672 1.00 0.00 C ATOM 349 O GLY A 23 27.445 30.887 19.931 1.00 0.00 O ATOM 0 H GLY A 23 28.860 33.723 21.319 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.760 32.183 19.940 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.353 31.321 21.346 1.00 0.00 H new ATOM 353 N GLU A 24 28.561 29.532 21.360 1.00 0.00 N ATOM 354 CA GLU A 24 27.598 28.416 21.400 1.00 0.00 C ATOM 355 C GLU A 24 27.344 27.865 22.821 1.00 0.00 C ATOM 356 O GLU A 24 26.904 26.725 22.989 1.00 0.00 O ATOM 357 CB GLU A 24 28.027 27.325 20.407 1.00 0.00 C ATOM 358 CG GLU A 24 29.325 26.612 20.809 1.00 0.00 C ATOM 359 CD GLU A 24 29.688 25.510 19.814 1.00 0.00 C ATOM 360 OE1 GLU A 24 29.548 25.715 18.586 1.00 0.00 O ATOM 361 OE2 GLU A 24 30.162 24.435 20.257 1.00 0.00 O1- ATOM 0 H GLU A 24 29.389 29.354 21.928 1.00 0.00 H new ATOM 0 HA GLU A 24 26.629 28.807 21.089 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.228 26.588 20.320 1.00 0.00 H new ATOM 0 HB3 GLU A 24 28.157 27.772 19.421 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.138 27.336 20.864 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.213 26.183 21.805 1.00 0.00 H new ATOM 368 N GLU A 25 27.616 28.661 23.860 1.00 0.00 N ATOM 369 CA GLU A 25 27.438 28.301 25.277 1.00 0.00 C ATOM 370 C GLU A 25 26.717 29.413 26.061 1.00 0.00 C ATOM 371 O GLU A 25 26.730 30.582 25.673 1.00 0.00 O ATOM 372 CB GLU A 25 28.798 27.988 25.931 1.00 0.00 C ATOM 373 CG GLU A 25 29.590 26.829 25.300 1.00 0.00 C ATOM 374 CD GLU A 25 28.905 25.460 25.398 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.291 24.533 24.647 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.991 25.264 26.243 1.00 0.00 O1- ATOM 0 H GLU A 25 27.979 29.606 23.737 1.00 0.00 H new ATOM 0 HA GLU A 25 26.813 27.409 25.310 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.414 28.887 25.895 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.630 27.759 26.983 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.768 27.057 24.249 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.566 26.768 25.782 1.00 0.00 H new ATOM 383 N CYS A 26 26.088 29.057 27.181 1.00 0.00 N ATOM 384 CA CYS A 26 25.430 29.999 28.081 1.00 0.00 C ATOM 385 C CYS A 26 26.446 30.858 28.863 1.00 0.00 C ATOM 386 O CYS A 26 27.532 30.406 29.244 1.00 0.00 O ATOM 387 CB CYS A 26 24.482 29.211 29.000 1.00 0.00 C ATOM 388 SG CYS A 26 23.619 30.146 30.298 1.00 0.00 S ATOM 0 H CYS A 26 26.021 28.088 27.492 1.00 0.00 H new ATOM 0 HA CYS A 26 24.845 30.713 27.502 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.731 28.727 28.376 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.057 28.419 29.479 1.00 0.00 H new ATOM 393 N ALA A 27 26.064 32.104 29.136 1.00 0.00 N ATOM 394 CA ALA A 27 26.778 33.071 29.952 1.00 0.00 C ATOM 395 C ALA A 27 25.783 33.781 30.880 1.00 0.00 C ATOM 396 O ALA A 27 24.844 34.432 30.412 1.00 0.00 O ATOM 397 CB ALA A 27 27.470 34.061 29.011 1.00 0.00 C ATOM 0 H ALA A 27 25.192 32.484 28.768 1.00 0.00 H new ATOM 0 HA ALA A 27 27.529 32.587 30.576 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.015 34.800 29.598 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.166 33.524 28.366 1.00 0.00 H new ATOM 0 HB3 ALA A 27 26.722 34.564 28.398 1.00 0.00 H new ATOM 403 N CYS A 28 25.980 33.677 32.196 1.00 0.00 N ATOM 404 CA CYS A 28 25.204 34.457 33.153 1.00 0.00 C ATOM 405 C CYS A 28 25.787 35.867 33.281 1.00 0.00 C ATOM 406 O CYS A 28 27.008 36.023 33.404 1.00 0.00 O ATOM 407 CB CYS A 28 25.119 33.739 34.501 1.00 0.00 C ATOM 408 SG CYS A 28 24.455 32.050 34.434 1.00 0.00 S ATOM 0 H CYS A 28 26.672 33.059 32.620 1.00 0.00 H new ATOM 0 HA CYS A 28 24.183 34.556 32.785 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.116 33.704 34.940 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.497 34.331 35.172 1.00 0.00 H new ATOM 413 N VAL A 29 24.928 36.886 33.264 1.00 0.00 N ATOM 414 CA VAL A 29 25.307 38.313 33.251 1.00 0.00 C ATOM 415 C VAL A 29 24.364 39.181 34.106 1.00 0.00 C ATOM 416 O VAL A 29 23.186 38.846 34.249 1.00 0.00 O ATOM 417 CB VAL A 29 25.382 38.888 31.817 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.392 38.144 30.935 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.024 38.910 31.103 1.00 0.00 C ATOM 0 H VAL A 29 23.918 36.745 33.259 1.00 0.00 H new ATOM 0 HA VAL A 29 26.303 38.351 33.692 1.00 0.00 H new ATOM 0 HB VAL A 29 25.717 39.916 31.955 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.403 38.589 29.940 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.385 38.218 31.377 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.106 37.095 30.860 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.146 39.324 30.102 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.635 37.895 31.030 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.326 39.527 31.669 1.00 0.00 H new ATOM 429 N PRO A 30 24.848 40.306 34.665 1.00 0.00 N ATOM 430 CA PRO A 30 24.008 41.289 35.352 1.00 0.00 C ATOM 431 C PRO A 30 22.959 41.962 34.451 1.00 0.00 C ATOM 432 O PRO A 30 23.029 41.898 33.219 1.00 0.00 O ATOM 433 CB PRO A 30 24.975 42.328 35.936 1.00 0.00 C ATOM 434 CG PRO A 30 26.279 41.552 36.074 1.00 0.00 C ATOM 435 CD PRO A 30 26.250 40.655 34.844 1.00 0.00 C ATOM 0 HA PRO A 30 23.416 40.786 36.117 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.087 43.189 35.277 1.00 0.00 H new ATOM 0 HB3 PRO A 30 24.628 42.706 36.898 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.147 42.211 36.077 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.314 40.975 36.998 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.643 41.173 33.969 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.863 39.765 34.990 1.00 0.00 H new ATOM 443 N TYR A 31 22.009 42.645 35.091 1.00 0.00 N ATOM 444 CA TYR A 31 20.931 43.423 34.466 1.00 0.00 C ATOM 445 C TYR A 31 21.430 44.709 33.804 1.00 0.00 C ATOM 446 O TYR A 31 22.398 45.315 34.320 1.00 0.00 O ATOM 447 CB TYR A 31 19.863 43.732 35.524 1.00 0.00 C ATOM 448 CG TYR A 31 19.340 42.516 36.269 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.954 42.092 37.467 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.236 41.808 35.757 1.00 0.00 C ATOM 451 CE1 TYR A 31 19.467 40.958 38.148 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.746 40.676 36.437 1.00 0.00 C ATOM 453 CZ TYR A 31 18.356 40.253 37.635 1.00 0.00 C ATOM 454 OH TYR A 31 17.859 39.177 38.297 1.00 0.00 O ATOM 455 OXT TYR A 31 20.848 45.124 32.777 1.00 0.00 O1- ATOM 0 H TYR A 31 21.966 42.674 36.110 1.00 0.00 H new ATOM 0 HA TYR A 31 20.503 42.821 33.664 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.279 44.433 36.247 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.025 44.233 35.040 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.798 42.637 37.863 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.764 42.133 34.842 1.00 0.00 H new ATOM 0 HE1 TYR A 31 19.942 40.629 39.060 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.902 40.132 36.040 1.00 0.00 H new ATOM 0 HH TYR A 31 18.577 38.744 38.804 1.00 0.00 H new TER 465 TYR A 31