USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 232 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 11 SER OG : rot 103:sc= 1.26 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.991 26.929 15.897 1.00 0.00 N ATOM 2 CA ALA A 1 12.407 27.369 17.242 1.00 0.00 C ATOM 3 C ALA A 1 13.928 27.354 17.320 1.00 0.00 C ATOM 4 O ALA A 1 14.542 26.306 17.119 1.00 0.00 O ATOM 5 CB ALA A 1 11.762 26.514 18.343 1.00 0.00 C ATOM 0 H1 ALA A 1 10.953 26.936 15.835 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.385 27.575 15.183 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.341 25.965 15.723 1.00 0.00 H new ATOM 0 HA ALA A 1 12.058 28.387 17.411 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.092 26.868 19.319 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.677 26.593 18.276 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.058 25.473 18.216 1.00 0.00 H new ATOM 13 N PHE A 2 14.533 28.515 17.580 1.00 0.00 N ATOM 14 CA PHE A 2 15.980 28.741 17.460 1.00 0.00 C ATOM 15 C PHE A 2 16.844 27.841 18.360 1.00 0.00 C ATOM 16 O PHE A 2 16.387 27.337 19.392 1.00 0.00 O ATOM 17 CB PHE A 2 16.285 30.222 17.737 1.00 0.00 C ATOM 18 CG PHE A 2 15.496 31.201 16.889 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.901 31.472 15.567 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.349 31.833 17.408 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.158 32.356 14.769 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.605 32.718 16.604 1.00 0.00 C ATOM 23 CZ PHE A 2 14.005 32.976 15.283 1.00 0.00 C ATOM 0 H PHE A 2 14.022 29.343 17.886 1.00 0.00 H new ATOM 0 HA PHE A 2 16.251 28.470 16.439 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.085 30.430 18.788 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.349 30.396 17.574 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.785 30.998 15.167 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.040 31.638 18.424 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.473 32.561 13.756 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.725 33.199 17.004 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.429 33.648 14.664 1.00 0.00 H new ATOM 33 N CYS A 3 18.117 27.675 17.985 1.00 0.00 N ATOM 34 CA CYS A 3 19.111 26.952 18.780 1.00 0.00 C ATOM 35 C CYS A 3 19.299 27.605 20.168 1.00 0.00 C ATOM 36 O CYS A 3 19.411 28.828 20.290 1.00 0.00 O ATOM 37 CB CYS A 3 20.421 26.859 17.976 1.00 0.00 C ATOM 38 SG CYS A 3 21.356 28.395 17.750 1.00 0.00 S ATOM 0 H CYS A 3 18.489 28.044 17.110 1.00 0.00 H new ATOM 0 HA CYS A 3 18.764 25.938 18.978 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.071 26.136 18.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.186 26.457 16.991 1.00 0.00 H new ATOM 43 N ASN A 4 19.329 26.800 21.235 1.00 0.00 N ATOM 44 CA ASN A 4 19.373 27.265 22.631 1.00 0.00 C ATOM 45 C ASN A 4 20.807 27.608 23.092 1.00 0.00 C ATOM 46 O ASN A 4 21.288 27.074 24.089 1.00 0.00 O ATOM 47 CB ASN A 4 18.680 26.223 23.542 1.00 0.00 C ATOM 48 CG ASN A 4 17.232 25.906 23.198 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.759 24.796 23.397 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.484 26.845 22.669 1.00 0.00 N ATOM 0 H ASN A 4 19.323 25.783 21.153 1.00 0.00 H new ATOM 0 HA ASN A 4 18.822 28.203 22.706 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.254 25.297 23.506 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.720 26.583 24.570 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.513 26.647 22.426 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.873 27.773 22.501 1.00 0.00 H new ATOM 57 N LEU A 5 21.517 28.459 22.343 1.00 0.00 N ATOM 58 CA LEU A 5 22.958 28.714 22.487 1.00 0.00 C ATOM 59 C LEU A 5 23.406 29.054 23.920 1.00 0.00 C ATOM 60 O LEU A 5 24.336 28.434 24.435 1.00 0.00 O ATOM 61 CB LEU A 5 23.346 29.796 21.455 1.00 0.00 C ATOM 62 CG LEU A 5 24.830 30.205 21.340 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.307 31.156 22.440 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.772 29.002 21.273 1.00 0.00 C ATOM 0 H LEU A 5 21.092 29.008 21.595 1.00 0.00 H new ATOM 0 HA LEU A 5 23.499 27.790 22.283 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.020 29.450 20.474 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.771 30.694 21.684 1.00 0.00 H new ATOM 0 HG LEU A 5 24.873 30.747 20.395 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.360 31.393 22.285 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.720 32.074 22.407 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.182 30.680 23.412 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.802 29.350 21.193 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.661 28.402 22.176 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.526 28.395 20.402 1.00 0.00 H new ATOM 76 N ARG A 6 22.745 30.001 24.596 1.00 0.00 N ATOM 77 CA ARG A 6 23.183 30.492 25.919 1.00 0.00 C ATOM 78 C ARG A 6 22.952 29.451 27.021 1.00 0.00 C ATOM 79 O ARG A 6 23.808 29.269 27.892 1.00 0.00 O ATOM 80 CB ARG A 6 22.513 31.841 26.257 1.00 0.00 C ATOM 81 CG ARG A 6 22.989 33.020 25.384 1.00 0.00 C ATOM 82 CD ARG A 6 22.274 33.111 24.027 1.00 0.00 C ATOM 83 NE ARG A 6 22.855 34.155 23.170 1.00 0.00 N ATOM 84 CZ ARG A 6 22.549 34.384 21.905 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.671 33.681 21.251 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.128 35.348 21.261 1.00 0.00 N ATOM 0 H ARG A 6 21.897 30.449 24.249 1.00 0.00 H new ATOM 0 HA ARG A 6 24.259 30.660 25.867 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.434 31.735 26.148 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.706 32.077 27.303 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.834 33.951 25.930 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.061 32.925 25.214 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.335 32.149 23.519 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.216 33.320 24.187 1.00 0.00 H new ATOM 0 HE ARG A 6 23.560 34.759 23.591 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.184 32.914 21.715 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.469 33.897 20.275 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.821 35.931 21.730 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.891 35.524 20.285 1.00 0.00 H new ATOM 100 N ARG A 7 21.829 28.726 26.966 1.00 0.00 N ATOM 101 CA ARG A 7 21.497 27.611 27.881 1.00 0.00 C ATOM 102 C ARG A 7 22.310 26.339 27.598 1.00 0.00 C ATOM 103 O ARG A 7 22.634 25.580 28.515 1.00 0.00 O ATOM 104 CB ARG A 7 19.987 27.344 27.795 1.00 0.00 C ATOM 105 CG ARG A 7 19.195 28.505 28.417 1.00 0.00 C ATOM 106 CD ARG A 7 17.684 28.293 28.300 1.00 0.00 C ATOM 107 NE ARG A 7 17.185 28.644 26.959 1.00 0.00 N ATOM 108 CZ ARG A 7 15.949 28.515 26.519 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.033 27.904 27.207 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.599 29.024 25.376 1.00 0.00 N ATOM 0 H ARG A 7 21.104 28.897 26.270 1.00 0.00 H new ATOM 0 HA ARG A 7 21.768 27.905 28.895 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.694 27.214 26.753 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.747 26.415 28.312 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.467 28.608 29.468 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.470 29.437 27.924 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.445 27.252 28.516 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.173 28.899 29.048 1.00 0.00 H new ATOM 0 HE ARG A 7 17.866 29.026 26.303 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.260 27.506 28.118 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.086 27.822 26.836 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.283 29.528 24.811 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.640 28.919 25.043 1.00 0.00 H new ATOM 124 N CYS A 8 22.707 26.150 26.346 1.00 0.00 N ATOM 125 CA CYS A 8 23.625 25.117 25.884 1.00 0.00 C ATOM 126 C CYS A 8 25.032 25.364 26.446 1.00 0.00 C ATOM 127 O CYS A 8 25.532 24.514 27.175 1.00 0.00 O ATOM 128 CB CYS A 8 23.570 25.122 24.356 1.00 0.00 C ATOM 129 SG CYS A 8 24.768 24.155 23.420 1.00 0.00 S ATOM 0 H CYS A 8 22.380 26.745 25.585 1.00 0.00 H new ATOM 0 HA CYS A 8 23.341 24.128 26.242 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.577 24.782 24.064 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.661 26.158 24.030 1.00 0.00 H new ATOM 134 N GLU A 9 25.616 26.552 26.240 1.00 0.00 N ATOM 135 CA GLU A 9 26.923 26.944 26.799 1.00 0.00 C ATOM 136 C GLU A 9 27.018 26.690 28.310 1.00 0.00 C ATOM 137 O GLU A 9 27.918 25.973 28.749 1.00 0.00 O ATOM 138 CB GLU A 9 27.198 28.434 26.506 1.00 0.00 C ATOM 139 CG GLU A 9 27.893 28.675 25.157 1.00 0.00 C ATOM 140 CD GLU A 9 29.422 28.587 25.278 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.945 27.642 25.903 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.134 29.487 24.765 1.00 0.00 O1- ATOM 0 H GLU A 9 25.188 27.282 25.671 1.00 0.00 H new ATOM 0 HA GLU A 9 27.676 26.322 26.315 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.254 28.979 26.522 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.817 28.845 27.303 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.543 27.940 24.432 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.615 29.657 24.775 1.00 0.00 H new ATOM 149 N LEU A 10 26.063 27.187 29.108 1.00 0.00 N ATOM 150 CA LEU A 10 26.124 27.028 30.573 1.00 0.00 C ATOM 151 C LEU A 10 26.023 25.555 31.009 1.00 0.00 C ATOM 152 O LEU A 10 26.618 25.156 32.014 1.00 0.00 O ATOM 153 CB LEU A 10 25.108 27.970 31.250 1.00 0.00 C ATOM 154 CG LEU A 10 23.639 27.518 31.321 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.347 26.640 32.539 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.710 28.728 31.413 1.00 0.00 C ATOM 0 H LEU A 10 25.246 27.697 28.772 1.00 0.00 H new ATOM 0 HA LEU A 10 27.110 27.335 30.922 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.450 28.154 32.268 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.138 28.925 30.726 1.00 0.00 H new ATOM 0 HG LEU A 10 23.464 26.944 30.411 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.296 26.352 32.536 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.969 25.746 32.500 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.568 27.196 33.450 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.675 28.389 31.462 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.947 29.302 32.309 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.844 29.357 30.533 1.00 0.00 H new ATOM 168 N SER A 11 25.305 24.741 30.232 1.00 0.00 N ATOM 169 CA SER A 11 25.178 23.292 30.443 1.00 0.00 C ATOM 170 C SER A 11 26.435 22.520 30.022 1.00 0.00 C ATOM 171 O SER A 11 26.865 21.619 30.744 1.00 0.00 O ATOM 172 CB SER A 11 23.968 22.747 29.680 1.00 0.00 C ATOM 173 OG SER A 11 22.784 23.418 30.084 1.00 0.00 O ATOM 0 H SER A 11 24.784 25.075 29.421 1.00 0.00 H new ATOM 0 HA SER A 11 25.043 23.144 31.514 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.118 22.875 28.608 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.867 21.677 29.862 1.00 0.00 H new ATOM 0 HG SER A 11 22.528 24.070 29.399 1.00 0.00 H new ATOM 179 N CYS A 12 27.059 22.881 28.897 1.00 0.00 N ATOM 180 CA CYS A 12 28.306 22.283 28.414 1.00 0.00 C ATOM 181 C CYS A 12 29.485 22.611 29.341 1.00 0.00 C ATOM 182 O CYS A 12 30.304 21.739 29.633 1.00 0.00 O ATOM 183 CB CYS A 12 28.581 22.771 26.983 1.00 0.00 C ATOM 184 SG CYS A 12 27.289 22.376 25.779 1.00 0.00 S ATOM 0 H CYS A 12 26.703 23.614 28.283 1.00 0.00 H new ATOM 0 HA CYS A 12 28.196 21.199 28.411 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.719 23.852 27.004 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.520 22.336 26.641 1.00 0.00 H new ATOM 189 N ARG A 13 29.533 23.835 29.882 1.00 0.00 N ATOM 190 CA ARG A 13 30.535 24.293 30.850 1.00 0.00 C ATOM 191 C ARG A 13 30.452 23.553 32.185 1.00 0.00 C ATOM 192 O ARG A 13 31.493 23.287 32.784 1.00 0.00 O ATOM 193 CB ARG A 13 30.375 25.813 30.984 1.00 0.00 C ATOM 194 CG ARG A 13 30.903 26.526 29.724 1.00 0.00 C ATOM 195 CD ARG A 13 30.457 27.987 29.660 1.00 0.00 C ATOM 196 NE ARG A 13 30.856 28.605 28.383 1.00 0.00 N ATOM 197 CZ ARG A 13 31.687 29.611 28.186 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.403 30.159 29.119 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.843 30.103 26.996 1.00 0.00 N ATOM 0 H ARG A 13 28.852 24.557 29.649 1.00 0.00 H new ATOM 0 HA ARG A 13 31.538 24.061 30.492 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.325 26.062 31.136 1.00 0.00 H new ATOM 0 HB3 ARG A 13 30.917 26.165 31.862 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.992 26.479 29.711 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.551 26.001 28.836 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.375 28.046 29.774 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.896 28.542 30.489 1.00 0.00 H new ATOM 0 HE ARG A 13 30.436 28.204 27.544 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.343 29.814 30.077 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.026 30.935 28.895 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.323 29.712 26.210 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.486 30.881 26.846 1.00 0.00 H new ATOM 213 N SER A 14 29.261 23.098 32.590 1.00 0.00 N ATOM 214 CA SER A 14 29.095 22.182 33.735 1.00 0.00 C ATOM 215 C SER A 14 29.748 20.804 33.495 1.00 0.00 C ATOM 216 O SER A 14 30.430 20.279 34.378 1.00 0.00 O ATOM 217 CB SER A 14 27.609 22.035 34.075 1.00 0.00 C ATOM 218 OG SER A 14 27.439 21.291 35.263 1.00 0.00 O ATOM 0 H SER A 14 28.383 23.351 32.137 1.00 0.00 H new ATOM 0 HA SER A 14 29.616 22.623 34.585 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.158 23.021 34.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.090 21.541 33.253 1.00 0.00 H new ATOM 0 HG SER A 14 26.483 21.209 35.464 1.00 0.00 H new ATOM 224 N LEU A 15 29.678 20.266 32.265 1.00 0.00 N ATOM 225 CA LEU A 15 30.423 19.050 31.865 1.00 0.00 C ATOM 226 C LEU A 15 31.937 19.293 31.712 1.00 0.00 C ATOM 227 O LEU A 15 32.708 18.340 31.604 1.00 0.00 O ATOM 228 CB LEU A 15 29.908 18.487 30.523 1.00 0.00 C ATOM 229 CG LEU A 15 28.394 18.389 30.325 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.082 17.744 28.974 1.00 0.00 C ATOM 231 CD2 LEU A 15 27.716 17.572 31.425 1.00 0.00 C ATOM 0 H LEU A 15 29.105 20.658 31.518 1.00 0.00 H new ATOM 0 HA LEU A 15 30.254 18.339 32.674 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.311 19.108 29.723 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.328 17.489 30.395 1.00 0.00 H new ATOM 0 HG LEU A 15 28.004 19.406 30.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.002 17.679 28.843 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.509 18.350 28.174 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.513 16.743 28.941 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.643 17.532 31.239 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.122 16.560 31.429 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.900 18.040 32.392 1.00 0.00 H new ATOM 243 N GLY A 16 32.363 20.556 31.665 1.00 0.00 N ATOM 244 CA GLY A 16 33.742 20.963 31.399 1.00 0.00 C ATOM 245 C GLY A 16 34.098 21.092 29.914 1.00 0.00 C ATOM 246 O GLY A 16 35.275 20.974 29.575 1.00 0.00 O ATOM 0 H GLY A 16 31.738 21.348 31.816 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.924 21.921 31.886 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.415 20.239 31.858 1.00 0.00 H new ATOM 250 N LEU A 17 33.112 21.288 29.028 1.00 0.00 N ATOM 251 CA LEU A 17 33.312 21.621 27.603 1.00 0.00 C ATOM 252 C LEU A 17 32.884 23.080 27.340 1.00 0.00 C ATOM 253 O LEU A 17 32.608 23.847 28.265 1.00 0.00 O ATOM 254 CB LEU A 17 32.564 20.639 26.643 1.00 0.00 C ATOM 255 CG LEU A 17 32.166 19.269 27.201 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.273 18.457 26.271 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.366 18.395 27.556 1.00 0.00 C ATOM 0 H LEU A 17 32.127 21.219 29.285 1.00 0.00 H new ATOM 0 HA LEU A 17 34.375 21.511 27.388 1.00 0.00 H new ATOM 0 HB2 LEU A 17 31.659 21.135 26.293 1.00 0.00 H new ATOM 0 HB3 LEU A 17 33.196 20.476 25.770 1.00 0.00 H new ATOM 0 HG LEU A 17 31.608 19.525 28.102 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.036 17.501 26.738 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.351 19.007 26.080 1.00 0.00 H new ATOM 0 HD13 LEU A 17 31.793 18.282 25.329 1.00 0.00 H new ATOM 0 HD21 LEU A 17 33.017 17.439 27.946 1.00 0.00 H new ATOM 0 HD22 LEU A 17 33.969 18.225 26.664 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.970 18.896 28.312 1.00 0.00 H new ATOM 269 N LEU A 18 32.793 23.441 26.064 1.00 0.00 N ATOM 270 CA LEU A 18 32.153 24.662 25.556 1.00 0.00 C ATOM 271 C LEU A 18 30.942 24.267 24.704 1.00 0.00 C ATOM 272 O LEU A 18 30.740 23.090 24.404 1.00 0.00 O ATOM 273 CB LEU A 18 33.162 25.504 24.751 1.00 0.00 C ATOM 274 CG LEU A 18 34.224 26.150 25.650 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.453 26.556 24.837 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.692 27.385 26.371 1.00 0.00 C ATOM 0 H LEU A 18 33.180 22.866 25.316 1.00 0.00 H new ATOM 0 HA LEU A 18 31.812 25.278 26.388 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.651 24.872 24.010 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.629 26.282 24.204 1.00 0.00 H new ATOM 0 HG LEU A 18 34.496 25.399 26.391 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.191 27.012 25.497 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.884 25.674 24.364 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.161 27.273 24.069 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.478 27.809 26.996 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.373 28.125 25.637 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.844 27.104 26.996 1.00 0.00 H new ATOM 288 N GLY A 19 30.122 25.242 24.333 1.00 0.00 N ATOM 289 CA GLY A 19 28.946 25.048 23.469 1.00 0.00 C ATOM 290 C GLY A 19 29.028 25.777 22.115 1.00 0.00 C ATOM 291 O GLY A 19 29.640 26.846 22.017 1.00 0.00 O ATOM 0 H GLY A 19 30.251 26.211 24.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.815 23.981 23.287 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.059 25.392 24.000 1.00 0.00 H new ATOM 295 N LYS A 20 28.411 25.193 21.074 1.00 0.00 N ATOM 296 CA LYS A 20 28.338 25.696 19.686 1.00 0.00 C ATOM 297 C LYS A 20 26.952 25.450 19.065 1.00 0.00 C ATOM 298 O LYS A 20 26.446 24.326 19.087 1.00 0.00 O ATOM 299 CB LYS A 20 29.460 25.036 18.851 1.00 0.00 C ATOM 300 CG LYS A 20 29.329 25.291 17.337 1.00 0.00 C ATOM 301 CD LYS A 20 30.470 24.686 16.510 1.00 0.00 C ATOM 302 CE LYS A 20 31.744 25.532 16.591 1.00 0.00 C ATOM 303 NZ LYS A 20 32.763 25.060 15.622 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.920 24.305 21.182 1.00 0.00 H new ATOM 0 HA LYS A 20 28.485 26.776 19.691 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.425 25.411 19.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.453 23.961 19.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.382 24.880 16.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.294 26.366 17.160 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.681 23.677 16.865 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.158 24.599 15.469 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.504 26.576 16.391 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.150 25.487 17.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.615 25.651 15.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.008 24.071 15.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.381 25.127 14.657 1.00 0.00 H new ATOM 317 N CYS A 21 26.355 26.482 18.465 1.00 0.00 N ATOM 318 CA CYS A 21 25.125 26.372 17.671 1.00 0.00 C ATOM 319 C CYS A 21 25.409 25.908 16.229 1.00 0.00 C ATOM 320 O CYS A 21 26.286 26.440 15.541 1.00 0.00 O ATOM 321 CB CYS A 21 24.360 27.703 17.722 1.00 0.00 C ATOM 322 SG CYS A 21 22.943 27.841 16.596 1.00 0.00 S ATOM 0 H CYS A 21 26.717 27.434 18.517 1.00 0.00 H new ATOM 0 HA CYS A 21 24.492 25.599 18.107 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.007 27.859 18.741 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.057 28.510 17.499 1.00 0.00 H new ATOM 327 N ILE A 22 24.629 24.931 15.767 1.00 0.00 N ATOM 328 CA ILE A 22 24.597 24.359 14.419 1.00 0.00 C ATOM 329 C ILE A 22 23.218 24.616 13.770 1.00 0.00 C ATOM 330 O ILE A 22 22.483 25.501 14.210 1.00 0.00 O ATOM 331 CB ILE A 22 25.012 22.880 14.500 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.006 21.989 15.257 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.436 22.723 15.069 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.054 20.570 14.697 1.00 0.00 C ATOM 0 H ILE A 22 23.946 24.481 16.376 1.00 0.00 H new ATOM 0 HA ILE A 22 25.315 24.843 13.757 1.00 0.00 H new ATOM 0 HB ILE A 22 25.010 22.521 13.471 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.243 21.979 16.321 1.00 0.00 H new ATOM 0 HG13 ILE A 22 22.999 22.395 15.159 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.696 21.665 15.112 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.144 23.245 14.426 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.476 23.148 16.072 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.342 19.943 15.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 23.796 20.588 13.638 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.058 20.165 14.819 1.00 0.00 H new ATOM 346 N GLY A 23 22.844 23.873 12.721 1.00 0.00 N ATOM 347 CA GLY A 23 21.531 23.969 12.062 1.00 0.00 C ATOM 348 C GLY A 23 20.336 23.688 12.991 1.00 0.00 C ATOM 349 O GLY A 23 19.945 22.535 13.172 1.00 0.00 O ATOM 0 H GLY A 23 23.455 23.175 12.297 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.421 24.968 11.640 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.503 23.266 11.229 1.00 0.00 H new ATOM 353 N GLU A 24 19.767 24.758 13.555 1.00 0.00 N ATOM 354 CA GLU A 24 18.613 24.815 14.472 1.00 0.00 C ATOM 355 C GLU A 24 18.726 24.006 15.787 1.00 0.00 C ATOM 356 O GLU A 24 17.714 23.711 16.423 1.00 0.00 O ATOM 357 CB GLU A 24 17.275 24.585 13.736 1.00 0.00 C ATOM 358 CG GLU A 24 17.092 25.260 12.362 1.00 0.00 C ATOM 359 CD GLU A 24 17.272 26.786 12.329 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.867 27.507 13.277 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.773 27.299 11.296 1.00 0.00 O1- ATOM 0 H GLU A 24 20.131 25.692 13.368 1.00 0.00 H new ATOM 0 HA GLU A 24 18.629 25.844 14.832 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.145 23.511 13.603 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.470 24.925 14.388 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.802 24.816 11.664 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.093 25.024 11.994 1.00 0.00 H new ATOM 368 N GLU A 25 19.936 23.664 16.238 1.00 0.00 N ATOM 369 CA GLU A 25 20.200 23.133 17.583 1.00 0.00 C ATOM 370 C GLU A 25 21.605 23.533 18.069 1.00 0.00 C ATOM 371 O GLU A 25 22.422 24.026 17.293 1.00 0.00 O ATOM 372 CB GLU A 25 19.949 21.613 17.676 1.00 0.00 C ATOM 373 CG GLU A 25 21.056 20.672 17.169 1.00 0.00 C ATOM 374 CD GLU A 25 20.870 19.261 17.751 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.877 18.573 17.403 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.687 18.830 18.607 1.00 0.00 O1- ATOM 0 H GLU A 25 20.778 23.749 15.669 1.00 0.00 H new ATOM 0 HA GLU A 25 19.481 23.591 18.262 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.754 21.369 18.720 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.038 21.389 17.121 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.034 20.629 16.080 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.033 21.063 17.453 1.00 0.00 H new ATOM 383 N CYS A 26 21.906 23.335 19.354 1.00 0.00 N ATOM 384 CA CYS A 26 23.236 23.558 19.927 1.00 0.00 C ATOM 385 C CYS A 26 23.790 22.292 20.589 1.00 0.00 C ATOM 386 O CYS A 26 23.069 21.574 21.293 1.00 0.00 O ATOM 387 CB CYS A 26 23.182 24.762 20.877 1.00 0.00 C ATOM 388 SG CYS A 26 24.751 25.204 21.675 1.00 0.00 S ATOM 0 H CYS A 26 21.222 23.010 20.037 1.00 0.00 H new ATOM 0 HA CYS A 26 23.940 23.793 19.128 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.823 25.627 20.319 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.446 24.556 21.654 1.00 0.00 H new ATOM 393 N LYS A 27 25.084 22.024 20.378 1.00 0.00 N ATOM 394 CA LYS A 27 25.817 20.889 20.961 1.00 0.00 C ATOM 395 C LYS A 27 27.075 21.361 21.682 1.00 0.00 C ATOM 396 O LYS A 27 27.563 22.469 21.449 1.00 0.00 O ATOM 397 CB LYS A 27 26.099 19.816 19.892 1.00 0.00 C ATOM 398 CG LYS A 27 27.272 20.143 18.955 1.00 0.00 C ATOM 399 CD LYS A 27 27.364 19.145 17.787 1.00 0.00 C ATOM 400 CE LYS A 27 27.883 17.771 18.232 1.00 0.00 C ATOM 401 NZ LYS A 27 27.718 16.744 17.176 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.669 22.607 19.779 1.00 0.00 H new ATOM 0 HA LYS A 27 25.191 20.417 21.719 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.302 18.869 20.391 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.200 19.674 19.292 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.153 21.153 18.562 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.204 20.128 19.520 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.380 19.029 17.333 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.024 19.548 17.019 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.937 17.851 18.498 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.351 17.456 19.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.081 15.832 17.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.710 16.648 16.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.247 17.030 16.328 1.00 0.00 H new ATOM 415 N CYS A 28 27.607 20.512 22.549 1.00 0.00 N ATOM 416 CA CYS A 28 28.866 20.781 23.224 1.00 0.00 C ATOM 417 C CYS A 28 30.076 20.326 22.397 1.00 0.00 C ATOM 418 O CYS A 28 29.975 19.419 21.570 1.00 0.00 O ATOM 419 CB CYS A 28 28.881 20.134 24.602 1.00 0.00 C ATOM 420 SG CYS A 28 27.402 20.359 25.618 1.00 0.00 S ATOM 0 H CYS A 28 27.180 19.621 22.803 1.00 0.00 H new ATOM 0 HA CYS A 28 28.947 21.862 23.341 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.047 19.064 24.474 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.736 20.526 25.153 1.00 0.00 H new ATOM 425 N VAL A 29 31.228 20.934 22.669 1.00 0.00 N ATOM 426 CA VAL A 29 32.506 20.725 21.980 1.00 0.00 C ATOM 427 C VAL A 29 33.660 21.067 22.924 1.00 0.00 C ATOM 428 O VAL A 29 33.679 22.136 23.540 1.00 0.00 O ATOM 429 CB VAL A 29 32.622 21.565 20.687 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.969 20.872 19.485 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.021 22.973 20.814 1.00 0.00 C ATOM 0 H VAL A 29 31.303 21.624 23.416 1.00 0.00 H new ATOM 0 HA VAL A 29 32.554 19.675 21.691 1.00 0.00 H new ATOM 0 HB VAL A 29 33.696 21.660 20.524 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.076 21.500 18.601 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.456 19.913 19.310 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.911 20.710 19.689 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.138 23.505 19.870 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.962 22.896 21.058 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.537 23.519 21.604 1.00 0.00 H new ATOM 441 N TYR A 30 34.632 20.159 23.034 1.00 0.00 N ATOM 442 CA TYR A 30 35.846 20.319 23.855 1.00 0.00 C ATOM 443 C TYR A 30 36.673 21.544 23.441 1.00 0.00 C ATOM 444 O TYR A 30 37.209 22.228 24.342 1.00 0.00 O ATOM 445 CB TYR A 30 36.688 19.028 23.798 1.00 0.00 C ATOM 446 CG TYR A 30 36.304 17.939 24.788 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.709 18.052 26.133 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.600 16.793 24.370 1.00 0.00 C ATOM 449 CE1 TYR A 30 36.396 17.039 27.060 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.283 15.775 25.294 1.00 0.00 C ATOM 451 CZ TYR A 30 35.672 15.900 26.646 1.00 0.00 C ATOM 452 OH TYR A 30 35.380 14.930 27.550 1.00 0.00 O ATOM 453 OXT TYR A 30 36.840 21.794 22.223 1.00 0.00 O1- ATOM 0 H TYR A 30 34.601 19.266 22.543 1.00 0.00 H new ATOM 0 HA TYR A 30 35.535 20.495 24.885 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.619 18.617 22.791 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.733 19.291 23.964 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.263 18.921 26.455 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.301 16.693 23.337 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.710 17.134 28.089 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.742 14.899 24.967 1.00 0.00 H new ATOM 0 HH TYR A 30 34.877 14.213 27.110 1.00 0.00 H new TER 463 TYR A 30