USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ -111:sc= 0.0448 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.039 X(o=-0.039,f=-0.003) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.250 20.076 18.608 1.00 0.00 N ATOM 2 CA ALA A 1 11.805 21.222 19.355 1.00 0.00 C ATOM 3 C ALA A 1 12.688 22.098 18.459 1.00 0.00 C ATOM 4 O ALA A 1 13.244 21.618 17.468 1.00 0.00 O ATOM 5 CB ALA A 1 12.567 20.755 20.602 1.00 0.00 C ATOM 0 H1 ALA A 1 10.224 20.200 18.494 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.698 20.022 17.671 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.436 19.197 19.132 1.00 0.00 H new ATOM 0 HA ALA A 1 10.967 21.834 19.689 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.964 21.621 21.131 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.890 20.208 21.258 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.389 20.104 20.304 1.00 0.00 H new ATOM 13 N PHE A 2 12.842 23.371 18.834 1.00 0.00 N ATOM 14 CA PHE A 2 13.670 24.378 18.165 1.00 0.00 C ATOM 15 C PHE A 2 14.544 25.130 19.184 1.00 0.00 C ATOM 16 O PHE A 2 14.217 25.215 20.372 1.00 0.00 O ATOM 17 CB PHE A 2 12.783 25.364 17.396 1.00 0.00 C ATOM 18 CG PHE A 2 11.931 24.763 16.292 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.527 24.888 16.335 1.00 0.00 C ATOM 20 CD2 PHE A 2 12.556 24.102 15.213 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.742 24.382 15.281 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.780 23.557 14.178 1.00 0.00 C ATOM 23 CZ PHE A 2 10.379 23.712 14.215 1.00 0.00 C ATOM 0 H PHE A 2 12.368 23.746 19.655 1.00 0.00 H new ATOM 0 HA PHE A 2 14.328 23.870 17.460 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.124 25.862 18.107 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.420 26.133 16.960 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.054 25.372 17.177 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.632 24.015 15.184 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.669 24.505 15.288 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.250 23.026 13.364 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.781 23.310 13.411 1.00 0.00 H new ATOM 33 N CYS A 3 15.670 25.662 18.717 1.00 0.00 N ATOM 34 CA CYS A 3 16.747 26.223 19.523 1.00 0.00 C ATOM 35 C CYS A 3 17.219 27.583 18.962 1.00 0.00 C ATOM 36 O CYS A 3 16.902 27.947 17.826 1.00 0.00 O ATOM 37 CB CYS A 3 17.847 25.145 19.586 1.00 0.00 C ATOM 38 SG CYS A 3 19.372 25.535 20.492 1.00 0.00 S ATOM 0 H CYS A 3 15.864 25.716 17.717 1.00 0.00 H new ATOM 0 HA CYS A 3 16.423 26.459 20.536 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.413 24.251 20.033 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.123 24.889 18.563 1.00 0.00 H new ATOM 43 N ASN A 4 17.969 28.334 19.771 1.00 0.00 N ATOM 44 CA ASN A 4 18.487 29.667 19.480 1.00 0.00 C ATOM 45 C ASN A 4 19.996 29.690 19.774 1.00 0.00 C ATOM 46 O ASN A 4 20.423 29.662 20.929 1.00 0.00 O ATOM 47 CB ASN A 4 17.686 30.688 20.303 1.00 0.00 C ATOM 48 CG ASN A 4 16.236 30.743 19.881 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.374 30.093 20.459 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.937 31.483 18.841 1.00 0.00 N ATOM 0 H ASN A 4 18.245 28.008 20.697 1.00 0.00 H new ATOM 0 HA ASN A 4 18.368 29.932 18.430 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.746 30.429 21.360 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.134 31.675 20.191 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.975 31.523 18.503 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.666 32.019 18.370 1.00 0.00 H new ATOM 57 N LEU A 5 20.799 29.676 18.709 1.00 0.00 N ATOM 58 CA LEU A 5 22.245 29.446 18.741 1.00 0.00 C ATOM 59 C LEU A 5 23.038 30.462 19.591 1.00 0.00 C ATOM 60 O LEU A 5 23.666 30.076 20.579 1.00 0.00 O ATOM 61 CB LEU A 5 22.720 29.355 17.278 1.00 0.00 C ATOM 62 CG LEU A 5 23.928 28.437 17.048 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.206 28.376 15.548 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.175 28.921 17.783 1.00 0.00 C ATOM 0 H LEU A 5 20.447 29.830 17.764 1.00 0.00 H new ATOM 0 HA LEU A 5 22.450 28.511 19.262 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.892 29.002 16.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.972 30.357 16.930 1.00 0.00 H new ATOM 0 HG LEU A 5 23.689 27.450 17.444 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.062 27.728 15.363 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.332 27.979 15.032 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.423 29.378 15.177 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.001 28.237 17.588 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.439 29.919 17.433 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.976 28.953 18.854 1.00 0.00 H new ATOM 76 N ARG A 6 22.978 31.758 19.257 1.00 0.00 N ATOM 77 CA ARG A 6 23.592 32.838 20.053 1.00 0.00 C ATOM 78 C ARG A 6 23.055 32.851 21.487 1.00 0.00 C ATOM 79 O ARG A 6 23.849 33.007 22.412 1.00 0.00 O ATOM 80 CB ARG A 6 23.360 34.200 19.358 1.00 0.00 C ATOM 81 CG ARG A 6 23.765 35.454 20.161 1.00 0.00 C ATOM 82 CD ARG A 6 25.224 35.905 20.030 1.00 0.00 C ATOM 83 NE ARG A 6 26.226 34.856 20.283 1.00 0.00 N ATOM 84 CZ ARG A 6 27.533 35.038 20.272 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.083 36.215 20.208 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 28.345 34.027 20.299 1.00 0.00 N ATOM 0 H ARG A 6 22.499 32.093 18.421 1.00 0.00 H new ATOM 0 HA ARG A 6 24.665 32.654 20.114 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.911 34.203 18.418 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.302 34.281 19.108 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.123 36.279 19.853 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.559 35.266 21.215 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.378 36.298 19.025 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.398 36.727 20.724 1.00 0.00 H new ATOM 0 HE ARG A 6 25.883 33.916 20.482 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.498 37.049 20.164 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.099 36.303 20.202 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.975 33.077 20.329 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.353 34.182 20.290 1.00 0.00 H new ATOM 100 N ARG A 7 21.744 32.668 21.691 1.00 0.00 N ATOM 101 CA ARG A 7 21.123 32.643 23.031 1.00 0.00 C ATOM 102 C ARG A 7 21.697 31.520 23.904 1.00 0.00 C ATOM 103 O ARG A 7 22.076 31.767 25.047 1.00 0.00 O ATOM 104 CB ARG A 7 19.598 32.534 22.865 1.00 0.00 C ATOM 105 CG ARG A 7 18.769 32.665 24.155 1.00 0.00 C ATOM 106 CD ARG A 7 19.017 33.947 24.958 1.00 0.00 C ATOM 107 NE ARG A 7 18.945 35.162 24.127 1.00 0.00 N ATOM 108 CZ ARG A 7 18.515 36.358 24.479 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.937 36.627 25.612 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.679 37.329 23.638 1.00 0.00 N ATOM 0 H ARG A 7 21.077 32.532 20.931 1.00 0.00 H new ATOM 0 HA ARG A 7 21.355 33.569 23.557 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.272 33.305 22.167 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.370 31.572 22.406 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.711 32.616 23.896 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.981 31.808 24.794 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.282 34.016 25.760 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.998 33.892 25.429 1.00 0.00 H new ATOM 0 HE ARG A 7 19.266 35.066 23.164 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.790 35.887 26.298 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.630 37.578 25.815 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.128 37.155 22.739 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.359 38.268 23.875 1.00 0.00 H new ATOM 124 N CYS A 8 21.843 30.324 23.335 1.00 0.00 N ATOM 125 CA CYS A 8 22.505 29.179 23.960 1.00 0.00 C ATOM 126 C CYS A 8 23.970 29.500 24.316 1.00 0.00 C ATOM 127 O CYS A 8 24.375 29.330 25.463 1.00 0.00 O ATOM 128 CB CYS A 8 22.385 27.987 23.000 1.00 0.00 C ATOM 129 SG CYS A 8 23.187 26.446 23.517 1.00 0.00 S ATOM 0 H CYS A 8 21.494 30.119 22.399 1.00 0.00 H new ATOM 0 HA CYS A 8 22.022 28.932 24.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.326 27.783 22.840 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.802 28.282 22.037 1.00 0.00 H new ATOM 134 N GLU A 9 24.748 30.043 23.373 1.00 0.00 N ATOM 135 CA GLU A 9 26.142 30.458 23.611 1.00 0.00 C ATOM 136 C GLU A 9 26.290 31.500 24.735 1.00 0.00 C ATOM 137 O GLU A 9 27.167 31.350 25.591 1.00 0.00 O ATOM 138 CB GLU A 9 26.760 30.994 22.310 1.00 0.00 C ATOM 139 CG GLU A 9 27.144 29.876 21.330 1.00 0.00 C ATOM 140 CD GLU A 9 27.760 30.420 20.027 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.377 31.530 19.588 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.667 29.767 19.442 1.00 0.00 O1- ATOM 0 H GLU A 9 24.430 30.209 22.418 1.00 0.00 H new ATOM 0 HA GLU A 9 26.677 29.569 23.943 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.052 31.667 21.827 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.646 31.582 22.549 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.854 29.204 21.811 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.259 29.287 21.091 1.00 0.00 H new ATOM 149 N LEU A 10 25.432 32.525 24.779 1.00 0.00 N ATOM 150 CA LEU A 10 25.445 33.552 25.829 1.00 0.00 C ATOM 151 C LEU A 10 25.036 32.986 27.198 1.00 0.00 C ATOM 152 O LEU A 10 25.638 33.345 28.212 1.00 0.00 O ATOM 153 CB LEU A 10 24.525 34.722 25.432 1.00 0.00 C ATOM 154 CG LEU A 10 25.036 35.592 24.268 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.964 36.619 23.898 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.315 36.355 24.627 1.00 0.00 C ATOM 0 H LEU A 10 24.702 32.667 24.081 1.00 0.00 H new ATOM 0 HA LEU A 10 26.469 33.913 25.925 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.548 34.320 25.163 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.378 35.360 26.304 1.00 0.00 H new ATOM 0 HG LEU A 10 25.255 34.921 23.438 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.321 37.237 23.074 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.054 36.102 23.595 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.752 37.251 24.761 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.634 36.953 23.773 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.122 37.010 25.477 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.101 35.646 24.887 1.00 0.00 H new ATOM 168 N SER A 11 24.069 32.069 27.235 1.00 0.00 N ATOM 169 CA SER A 11 23.658 31.389 28.468 1.00 0.00 C ATOM 170 C SER A 11 24.770 30.489 29.033 1.00 0.00 C ATOM 171 O SER A 11 25.099 30.576 30.221 1.00 0.00 O ATOM 172 CB SER A 11 22.362 30.616 28.212 1.00 0.00 C ATOM 173 OG SER A 11 21.855 30.075 29.413 1.00 0.00 O ATOM 0 H SER A 11 23.546 31.775 26.410 1.00 0.00 H new ATOM 0 HA SER A 11 23.471 32.140 29.236 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.621 31.278 27.765 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.547 29.815 27.496 1.00 0.00 H new ATOM 0 HG SER A 11 21.026 29.586 29.227 1.00 0.00 H new ATOM 179 N CYS A 12 25.458 29.728 28.173 1.00 0.00 N ATOM 180 CA CYS A 12 26.624 28.927 28.561 1.00 0.00 C ATOM 181 C CYS A 12 27.828 29.789 29.002 1.00 0.00 C ATOM 182 O CYS A 12 28.593 29.361 29.871 1.00 0.00 O ATOM 183 CB CYS A 12 27.028 28.011 27.400 1.00 0.00 C ATOM 184 SG CYS A 12 25.766 26.835 26.829 1.00 0.00 S ATOM 0 H CYS A 12 25.220 29.651 27.184 1.00 0.00 H new ATOM 0 HA CYS A 12 26.333 28.332 29.426 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.320 28.636 26.556 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.911 27.447 27.700 1.00 0.00 H new ATOM 189 N ARG A 13 27.976 31.020 28.482 1.00 0.00 N ATOM 190 CA ARG A 13 29.042 31.961 28.891 1.00 0.00 C ATOM 191 C ARG A 13 29.003 32.275 30.397 1.00 0.00 C ATOM 192 O ARG A 13 30.055 32.381 31.025 1.00 0.00 O ATOM 193 CB ARG A 13 28.948 33.254 28.052 1.00 0.00 C ATOM 194 CG ARG A 13 30.269 34.043 28.046 1.00 0.00 C ATOM 195 CD ARG A 13 30.099 35.475 27.522 1.00 0.00 C ATOM 196 NE ARG A 13 30.054 35.593 26.051 1.00 0.00 N ATOM 197 CZ ARG A 13 30.012 36.740 25.387 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.913 37.891 25.991 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.074 36.752 24.092 1.00 0.00 N ATOM 0 H ARG A 13 27.358 31.395 27.762 1.00 0.00 H new ATOM 0 HA ARG A 13 30.001 31.479 28.702 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.674 33.001 27.028 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.152 33.885 28.448 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.673 34.076 29.058 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.998 33.518 27.429 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.180 35.891 27.934 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.921 36.084 27.897 1.00 0.00 H new ATOM 0 HE ARG A 13 30.055 34.730 25.507 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.865 37.930 27.009 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.884 38.752 25.445 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.156 35.875 23.577 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.041 37.638 23.588 1.00 0.00 H new ATOM 213 N SER A 14 27.811 32.350 30.997 1.00 0.00 N ATOM 214 CA SER A 14 27.625 32.519 32.453 1.00 0.00 C ATOM 215 C SER A 14 28.110 31.314 33.272 1.00 0.00 C ATOM 216 O SER A 14 28.556 31.464 34.411 1.00 0.00 O ATOM 217 CB SER A 14 26.142 32.741 32.762 1.00 0.00 C ATOM 218 OG SER A 14 25.693 33.947 32.177 1.00 0.00 O ATOM 0 H SER A 14 26.932 32.295 30.483 1.00 0.00 H new ATOM 0 HA SER A 14 28.227 33.381 32.739 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.555 31.904 32.382 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.989 32.774 33.841 1.00 0.00 H new ATOM 0 HG SER A 14 24.743 34.076 32.381 1.00 0.00 H new ATOM 224 N LEU A 15 28.062 30.111 32.696 1.00 0.00 N ATOM 225 CA LEU A 15 28.592 28.882 33.305 1.00 0.00 C ATOM 226 C LEU A 15 30.123 28.761 33.157 1.00 0.00 C ATOM 227 O LEU A 15 30.757 27.991 33.883 1.00 0.00 O ATOM 228 CB LEU A 15 27.859 27.665 32.709 1.00 0.00 C ATOM 229 CG LEU A 15 26.320 27.734 32.749 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.742 26.438 32.179 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.771 27.924 34.163 1.00 0.00 C ATOM 0 H LEU A 15 27.647 29.957 31.777 1.00 0.00 H new ATOM 0 HA LEU A 15 28.405 28.921 34.378 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.173 27.545 31.672 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.180 26.771 33.245 1.00 0.00 H new ATOM 0 HG LEU A 15 26.025 28.600 32.156 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.653 26.483 32.205 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.075 26.313 31.149 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.085 25.593 32.776 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.682 27.965 34.128 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.082 27.088 34.790 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.156 28.854 34.581 1.00 0.00 H new ATOM 243 N GLY A 16 30.728 29.541 32.253 1.00 0.00 N ATOM 244 CA GLY A 16 32.150 29.491 31.901 1.00 0.00 C ATOM 245 C GLY A 16 32.424 28.587 30.696 1.00 0.00 C ATOM 246 O GLY A 16 33.556 28.135 30.520 1.00 0.00 O ATOM 0 H GLY A 16 30.219 30.252 31.727 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.503 30.499 31.683 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.721 29.132 32.758 1.00 0.00 H new ATOM 250 N LEU A 17 31.392 28.292 29.894 1.00 0.00 N ATOM 251 CA LEU A 17 31.413 27.310 28.809 1.00 0.00 C ATOM 252 C LEU A 17 31.184 27.952 27.428 1.00 0.00 C ATOM 253 O LEU A 17 30.968 29.160 27.298 1.00 0.00 O ATOM 254 CB LEU A 17 30.352 26.211 29.075 1.00 0.00 C ATOM 255 CG LEU A 17 30.328 25.586 30.475 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.248 24.510 30.579 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.661 24.947 30.859 1.00 0.00 C ATOM 0 H LEU A 17 30.486 28.750 29.990 1.00 0.00 H new ATOM 0 HA LEU A 17 32.408 26.865 28.790 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.368 26.636 28.878 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.505 25.411 28.350 1.00 0.00 H new ATOM 0 HG LEU A 17 30.119 26.409 31.158 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.254 24.084 31.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.272 24.953 30.379 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.446 23.724 29.850 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.585 24.521 31.859 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.905 24.159 30.146 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.445 25.704 30.846 1.00 0.00 H new ATOM 269 N LEU A 18 31.223 27.107 26.400 1.00 0.00 N ATOM 270 CA LEU A 18 30.785 27.381 25.029 1.00 0.00 C ATOM 271 C LEU A 18 29.367 26.812 24.855 1.00 0.00 C ATOM 272 O LEU A 18 28.937 26.001 25.678 1.00 0.00 O ATOM 273 CB LEU A 18 31.754 26.706 24.043 1.00 0.00 C ATOM 274 CG LEU A 18 33.218 27.164 24.145 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.087 26.251 23.285 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.384 28.601 23.657 1.00 0.00 C ATOM 0 H LEU A 18 31.581 26.158 26.505 1.00 0.00 H new ATOM 0 HA LEU A 18 30.778 28.453 24.833 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.716 25.628 24.201 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.402 26.892 23.028 1.00 0.00 H new ATOM 0 HG LEU A 18 33.520 27.114 25.191 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.127 26.570 23.352 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.998 25.224 23.640 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.757 26.306 22.248 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.430 28.895 23.742 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.071 28.670 22.615 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.770 29.265 24.265 1.00 0.00 H new ATOM 288 N GLY A 19 28.647 27.169 23.787 1.00 0.00 N ATOM 289 CA GLY A 19 27.290 26.666 23.529 1.00 0.00 C ATOM 290 C GLY A 19 26.987 26.414 22.052 1.00 0.00 C ATOM 291 O GLY A 19 27.670 26.915 21.163 1.00 0.00 O ATOM 0 H GLY A 19 28.987 27.815 23.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 27.147 25.737 24.081 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.568 27.383 23.920 1.00 0.00 H new ATOM 295 N LYS A 20 25.979 25.589 21.771 1.00 0.00 N ATOM 296 CA LYS A 20 25.583 25.203 20.408 1.00 0.00 C ATOM 297 C LYS A 20 24.182 24.595 20.365 1.00 0.00 C ATOM 298 O LYS A 20 23.783 23.898 21.297 1.00 0.00 O ATOM 299 CB LYS A 20 26.602 24.195 19.856 1.00 0.00 C ATOM 300 CG LYS A 20 26.950 23.117 20.891 1.00 0.00 C ATOM 301 CD LYS A 20 28.130 22.279 20.455 1.00 0.00 C ATOM 302 CE LYS A 20 27.886 21.488 19.164 1.00 0.00 C ATOM 303 NZ LYS A 20 29.005 20.569 18.874 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.401 25.160 22.494 1.00 0.00 H new ATOM 0 HA LYS A 20 25.565 26.104 19.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.199 23.723 18.960 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.509 24.720 19.558 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.174 23.590 21.847 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.085 22.472 21.049 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.993 22.930 20.313 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.384 21.582 21.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.960 20.919 19.254 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.756 22.179 18.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.809 20.049 17.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.883 21.115 18.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.112 19.894 19.658 1.00 0.00 H new ATOM 317 N CYS A 21 23.460 24.814 19.266 1.00 0.00 N ATOM 318 CA CYS A 21 22.221 24.090 18.980 1.00 0.00 C ATOM 319 C CYS A 21 22.540 22.795 18.221 1.00 0.00 C ATOM 320 O CYS A 21 23.096 22.834 17.119 1.00 0.00 O ATOM 321 CB CYS A 21 21.257 24.969 18.175 1.00 0.00 C ATOM 322 SG CYS A 21 20.594 26.373 19.098 1.00 0.00 S ATOM 0 H CYS A 21 23.716 25.495 18.551 1.00 0.00 H new ATOM 0 HA CYS A 21 21.735 23.834 19.921 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.774 25.341 17.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.428 24.354 17.825 1.00 0.00 H new ATOM 327 N ILE A 22 22.154 21.648 18.775 1.00 0.00 N ATOM 328 CA ILE A 22 22.272 20.330 18.132 1.00 0.00 C ATOM 329 C ILE A 22 20.996 20.079 17.306 1.00 0.00 C ATOM 330 O ILE A 22 20.236 19.140 17.546 1.00 0.00 O ATOM 331 CB ILE A 22 22.636 19.230 19.164 1.00 0.00 C ATOM 332 CG1 ILE A 22 23.812 19.704 20.060 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.010 17.927 18.427 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.386 18.654 21.016 1.00 0.00 C ATOM 0 H ILE A 22 21.740 21.602 19.706 1.00 0.00 H new ATOM 0 HA ILE A 22 23.106 20.300 17.431 1.00 0.00 H new ATOM 0 HB ILE A 22 21.773 19.039 19.802 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.616 20.059 19.415 1.00 0.00 H new ATOM 0 HG13 ILE A 22 23.475 20.558 20.648 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.265 17.157 19.155 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.164 17.593 17.827 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.866 18.109 17.777 1.00 0.00 H new ATOM 0 HD11 ILE A 22 25.201 19.093 21.592 1.00 0.00 H new ATOM 0 HD12 ILE A 22 23.604 18.314 21.695 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.762 17.807 20.443 1.00 0.00 H new ATOM 346 N GLY A 23 20.695 21.007 16.390 1.00 0.00 N ATOM 347 CA GLY A 23 19.448 21.082 15.618 1.00 0.00 C ATOM 348 C GLY A 23 18.225 21.468 16.458 1.00 0.00 C ATOM 349 O GLY A 23 17.681 22.560 16.320 1.00 0.00 O ATOM 0 H GLY A 23 21.342 21.760 16.156 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.571 21.810 14.816 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.264 20.116 15.147 1.00 0.00 H new ATOM 353 N GLU A 24 17.793 20.562 17.333 1.00 0.00 N ATOM 354 CA GLU A 24 16.559 20.655 18.120 1.00 0.00 C ATOM 355 C GLU A 24 16.747 21.256 19.527 1.00 0.00 C ATOM 356 O GLU A 24 15.801 21.825 20.073 1.00 0.00 O ATOM 357 CB GLU A 24 15.958 19.244 18.236 1.00 0.00 C ATOM 358 CG GLU A 24 15.298 18.726 16.947 1.00 0.00 C ATOM 359 CD GLU A 24 16.235 18.604 15.736 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.219 17.831 15.801 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.956 19.229 14.687 1.00 0.00 O1- ATOM 0 H GLU A 24 18.313 19.706 17.523 1.00 0.00 H new ATOM 0 HA GLU A 24 15.894 21.341 17.596 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.745 18.550 18.531 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.217 19.243 19.035 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.862 17.748 17.149 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.477 19.393 16.685 1.00 0.00 H new ATOM 368 N GLU A 25 17.940 21.145 20.127 1.00 0.00 N ATOM 369 CA GLU A 25 18.191 21.525 21.531 1.00 0.00 C ATOM 370 C GLU A 25 19.595 22.115 21.770 1.00 0.00 C ATOM 371 O GLU A 25 20.570 21.706 21.137 1.00 0.00 O ATOM 372 CB GLU A 25 17.905 20.324 22.463 1.00 0.00 C ATOM 373 CG GLU A 25 17.727 20.773 23.922 1.00 0.00 C ATOM 374 CD GLU A 25 17.506 19.649 24.942 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.911 18.589 24.629 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.861 19.851 26.130 1.00 0.00 O1- ATOM 0 H GLU A 25 18.767 20.786 19.651 1.00 0.00 H new ATOM 0 HA GLU A 25 17.501 22.334 21.772 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.005 19.808 22.128 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.725 19.609 22.399 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.610 21.339 24.219 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.879 21.456 23.972 1.00 0.00 H new ATOM 383 N CYS A 26 19.700 23.075 22.693 1.00 0.00 N ATOM 384 CA CYS A 26 20.951 23.660 23.179 1.00 0.00 C ATOM 385 C CYS A 26 21.774 22.656 24.006 1.00 0.00 C ATOM 386 O CYS A 26 21.210 21.815 24.715 1.00 0.00 O ATOM 387 CB CYS A 26 20.601 24.902 24.017 1.00 0.00 C ATOM 388 SG CYS A 26 21.949 25.698 24.944 1.00 0.00 S ATOM 0 H CYS A 26 18.879 23.483 23.141 1.00 0.00 H new ATOM 0 HA CYS A 26 21.572 23.938 22.328 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.167 25.646 23.350 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.825 24.620 24.728 1.00 0.00 H new ATOM 393 N LYS A 27 23.108 22.760 23.957 1.00 0.00 N ATOM 394 CA LYS A 27 24.047 22.054 24.846 1.00 0.00 C ATOM 395 C LYS A 27 25.304 22.905 25.065 1.00 0.00 C ATOM 396 O LYS A 27 25.795 23.512 24.110 1.00 0.00 O ATOM 397 CB LYS A 27 24.370 20.665 24.257 1.00 0.00 C ATOM 398 CG LYS A 27 25.090 19.748 25.263 1.00 0.00 C ATOM 399 CD LYS A 27 25.164 18.274 24.824 1.00 0.00 C ATOM 400 CE LYS A 27 23.776 17.618 24.853 1.00 0.00 C ATOM 401 NZ LYS A 27 23.798 16.197 24.439 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.581 23.356 23.277 1.00 0.00 H new ATOM 0 HA LYS A 27 23.592 21.899 25.824 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.445 20.188 23.933 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.993 20.786 23.371 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.102 20.121 25.420 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.577 19.805 26.223 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.578 18.211 23.818 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.841 17.729 25.482 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.367 17.691 25.861 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.105 18.172 24.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.834 15.809 24.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.161 16.124 23.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.415 15.658 25.080 1.00 0.00 H new ATOM 415 N CYS A 28 25.820 22.952 26.298 1.00 0.00 N ATOM 416 CA CYS A 28 27.087 23.628 26.599 1.00 0.00 C ATOM 417 C CYS A 28 28.277 22.660 26.507 1.00 0.00 C ATOM 418 O CYS A 28 28.152 21.487 26.864 1.00 0.00 O ATOM 419 CB CYS A 28 27.059 24.324 27.966 1.00 0.00 C ATOM 420 SG CYS A 28 25.645 25.412 28.280 1.00 0.00 S ATOM 0 H CYS A 28 25.375 22.526 27.111 1.00 0.00 H new ATOM 0 HA CYS A 28 27.217 24.400 25.840 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.081 23.558 28.741 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.972 24.910 28.071 1.00 0.00 H new ATOM 425 N VAL A 29 29.436 23.148 26.061 1.00 0.00 N ATOM 426 CA VAL A 29 30.655 22.345 25.816 1.00 0.00 C ATOM 427 C VAL A 29 31.915 23.094 26.265 1.00 0.00 C ATOM 428 O VAL A 29 31.888 24.316 26.403 1.00 0.00 O ATOM 429 CB VAL A 29 30.739 21.887 24.343 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.512 21.079 23.906 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.944 23.032 23.348 1.00 0.00 C ATOM 0 H VAL A 29 29.565 24.138 25.852 1.00 0.00 H new ATOM 0 HA VAL A 29 30.590 21.443 26.424 1.00 0.00 H new ATOM 0 HB VAL A 29 31.624 21.252 24.320 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.624 20.783 22.863 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.422 20.189 24.528 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.616 21.690 24.015 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.993 22.630 22.336 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.111 23.731 23.421 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.874 23.551 23.577 1.00 0.00 H new ATOM 441 N TYR A 30 33.020 22.389 26.535 1.00 0.00 N ATOM 442 CA TYR A 30 34.219 23.002 27.130 1.00 0.00 C ATOM 443 C TYR A 30 35.213 23.610 26.121 1.00 0.00 C ATOM 444 O TYR A 30 35.856 24.613 26.437 1.00 0.00 O ATOM 445 CB TYR A 30 34.959 21.970 27.997 1.00 0.00 C ATOM 446 CG TYR A 30 34.125 21.348 29.102 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.687 20.015 28.996 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.794 22.103 30.243 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.908 19.439 30.014 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.002 21.534 31.259 1.00 0.00 C ATOM 451 CZ TYR A 30 32.554 20.201 31.145 1.00 0.00 C ATOM 452 OH TYR A 30 31.821 19.648 32.145 1.00 0.00 O ATOM 0 H TYR A 30 33.111 21.390 26.351 1.00 0.00 H new ATOM 0 HA TYR A 30 33.844 23.835 27.725 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.331 21.175 27.351 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.829 22.450 28.445 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.951 19.431 28.127 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.148 23.119 30.339 1.00 0.00 H new ATOM 0 HE1 TYR A 30 32.581 18.413 29.929 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.737 22.119 32.127 1.00 0.00 H new ATOM 0 HH TYR A 30 31.669 20.315 32.847 1.00 0.00 H new ATOM 462 N ASN A 31 35.397 22.990 24.949 1.00 0.00 N ATOM 463 CA ASN A 31 36.471 23.307 23.980 1.00 0.00 C ATOM 464 C ASN A 31 35.991 23.412 22.536 1.00 0.00 C ATOM 465 O ASN A 31 36.579 24.200 21.771 1.00 0.00 O ATOM 466 CB ASN A 31 37.618 22.262 24.081 1.00 0.00 C ATOM 467 CG ASN A 31 38.329 22.103 25.414 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.961 21.089 25.677 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.244 23.045 26.322 1.00 0.00 N ATOM 470 OXT ASN A 31 35.074 22.647 22.125 1.00 0.00 O1- ATOM 0 H ASN A 31 34.791 22.233 24.633 1.00 0.00 H new ATOM 0 HA ASN A 31 36.837 24.296 24.255 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.209 21.291 23.804 1.00 0.00 H new ATOM 0 HB3 ASN A 31 38.368 22.517 23.332 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.700 22.924 27.226 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.722 23.899 26.124 1.00 0.00 H new TER 477 ASN A 31