USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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+ 145:sc= 0.0513 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.472 K(o=0.47,f=-7.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 80:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 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 13.445 33.034 18.033 1.00 0.00 N ATOM 2 CA ALA A 1 13.571 33.546 16.660 1.00 0.00 C ATOM 3 C ALA A 1 14.822 32.966 16.005 1.00 0.00 C ATOM 4 O ALA A 1 15.832 32.736 16.674 1.00 0.00 O ATOM 5 CB ALA A 1 13.562 35.079 16.625 1.00 0.00 C ATOM 0 H1 ALA A 1 13.042 33.773 18.644 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.820 32.202 18.037 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.384 32.764 18.390 1.00 0.00 H new ATOM 0 HA ALA A 1 12.703 33.222 16.086 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.657 35.420 15.594 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.626 35.447 17.044 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.397 35.461 17.212 1.00 0.00 H new ATOM 13 N PHE A 2 14.769 32.715 14.696 1.00 0.00 N ATOM 14 CA PHE A 2 15.829 32.034 13.943 1.00 0.00 C ATOM 15 C PHE A 2 17.193 32.749 14.043 1.00 0.00 C ATOM 16 O PHE A 2 17.249 33.984 14.004 1.00 0.00 O ATOM 17 CB PHE A 2 15.373 31.866 12.480 1.00 0.00 C ATOM 18 CG PHE A 2 13.998 31.245 12.276 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.522 30.226 13.124 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.162 31.708 11.241 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.227 29.708 12.963 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.873 31.173 11.071 1.00 0.00 C ATOM 23 CZ PHE A 2 11.397 30.175 11.934 1.00 0.00 C ATOM 0 H PHE A 2 13.974 32.984 14.116 1.00 0.00 H new ATOM 0 HA PHE A 2 15.990 31.052 14.388 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.381 32.846 12.003 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.108 31.252 11.960 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.159 29.839 13.906 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.514 32.480 10.573 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.868 28.944 13.637 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.245 31.533 10.270 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.403 29.771 11.807 1.00 0.00 H new ATOM 33 N CYS A 3 18.288 31.989 14.177 1.00 0.00 N ATOM 34 CA CYS A 3 19.650 32.542 14.271 1.00 0.00 C ATOM 35 C CYS A 3 20.031 33.363 13.023 1.00 0.00 C ATOM 36 O CYS A 3 19.742 32.955 11.893 1.00 0.00 O ATOM 37 CB CYS A 3 20.670 31.416 14.503 1.00 0.00 C ATOM 38 SG CYS A 3 20.824 30.234 13.136 1.00 0.00 S ATOM 0 H CYS A 3 18.257 30.971 14.224 1.00 0.00 H new ATOM 0 HA CYS A 3 19.666 33.221 15.123 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.647 31.863 14.690 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.390 30.872 15.405 1.00 0.00 H new ATOM 43 N ASN A 4 20.693 34.509 13.219 1.00 0.00 N ATOM 44 CA ASN A 4 21.061 35.430 12.142 1.00 0.00 C ATOM 45 C ASN A 4 22.512 35.213 11.670 1.00 0.00 C ATOM 46 O ASN A 4 23.461 35.407 12.434 1.00 0.00 O ATOM 47 CB ASN A 4 20.792 36.863 12.629 1.00 0.00 C ATOM 48 CG ASN A 4 20.896 37.885 11.518 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.935 38.035 10.899 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.834 38.598 11.226 1.00 0.00 N ATOM 0 H ASN A 4 20.991 34.825 14.142 1.00 0.00 H new ATOM 0 HA ASN A 4 20.451 35.238 11.259 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.797 36.912 13.070 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.502 37.114 13.416 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.873 39.286 10.474 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.970 38.464 11.751 1.00 0.00 H new ATOM 57 N LEU A 5 22.699 34.848 10.397 1.00 0.00 N ATOM 58 CA LEU A 5 24.023 34.616 9.806 1.00 0.00 C ATOM 59 C LEU A 5 24.855 35.903 9.747 1.00 0.00 C ATOM 60 O LEU A 5 26.012 35.896 10.168 1.00 0.00 O ATOM 61 CB LEU A 5 23.838 33.964 8.424 1.00 0.00 C ATOM 62 CG LEU A 5 25.125 33.525 7.694 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.749 32.540 6.588 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.885 34.662 7.001 1.00 0.00 C ATOM 0 H LEU A 5 21.930 34.704 9.742 1.00 0.00 H new ATOM 0 HA LEU A 5 24.592 33.935 10.439 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.197 33.090 8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.305 34.667 7.784 1.00 0.00 H new ATOM 0 HG LEU A 5 25.768 33.105 8.468 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.650 32.221 6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.257 31.671 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.071 33.024 5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.775 34.262 6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.242 35.128 6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.180 35.406 7.741 1.00 0.00 H new ATOM 76 N ARG A 6 24.266 37.018 9.290 1.00 0.00 N ATOM 77 CA ARG A 6 24.946 38.322 9.206 1.00 0.00 C ATOM 78 C ARG A 6 25.491 38.752 10.572 1.00 0.00 C ATOM 79 O ARG A 6 26.644 39.187 10.637 1.00 0.00 O ATOM 80 CB ARG A 6 24.002 39.371 8.580 1.00 0.00 C ATOM 81 CG ARG A 6 24.593 40.787 8.632 1.00 0.00 C ATOM 82 CD ARG A 6 23.769 41.807 7.839 1.00 0.00 C ATOM 83 NE ARG A 6 24.328 43.162 7.988 1.00 0.00 N ATOM 84 CZ ARG A 6 25.464 43.622 7.494 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.241 42.931 6.716 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.874 44.818 7.780 1.00 0.00 N ATOM 0 H ARG A 6 23.299 37.042 8.966 1.00 0.00 H new ATOM 0 HA ARG A 6 25.812 38.232 8.550 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.799 39.102 7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.047 39.358 9.106 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.659 41.110 9.671 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.610 40.765 8.240 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.755 41.529 6.785 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.736 41.795 8.186 1.00 0.00 H new ATOM 0 HE ARG A 6 23.774 43.821 8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.985 41.979 6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 6 27.107 43.341 6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.318 45.415 8.392 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.753 45.162 7.393 1.00 0.00 H new ATOM 100 N ARG A 7 24.708 38.559 11.644 1.00 0.00 N ATOM 101 CA ARG A 7 25.131 38.783 13.037 1.00 0.00 C ATOM 102 C ARG A 7 26.233 37.819 13.480 1.00 0.00 C ATOM 103 O ARG A 7 27.220 38.251 14.075 1.00 0.00 O ATOM 104 CB ARG A 7 23.896 38.630 13.933 1.00 0.00 C ATOM 105 CG ARG A 7 24.142 39.022 15.397 1.00 0.00 C ATOM 106 CD ARG A 7 22.965 38.585 16.272 1.00 0.00 C ATOM 107 NE ARG A 7 21.721 39.311 15.953 1.00 0.00 N ATOM 108 CZ ARG A 7 20.484 38.848 15.977 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.193 37.581 16.076 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.499 39.687 15.881 1.00 0.00 N ATOM 0 H ARG A 7 23.743 38.236 11.567 1.00 0.00 H new ATOM 0 HA ARG A 7 25.554 39.784 13.119 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.089 39.244 13.533 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.557 37.595 13.896 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.061 38.558 15.755 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.279 40.101 15.473 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.800 37.515 16.145 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.217 38.746 17.320 1.00 0.00 H new ATOM 0 HE ARG A 7 21.829 40.288 15.681 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.940 36.890 16.140 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.218 37.281 16.090 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.687 40.685 15.789 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.537 39.348 15.898 1.00 0.00 H new ATOM 124 N CYS A 8 26.082 36.527 13.184 1.00 0.00 N ATOM 125 CA CYS A 8 27.050 35.508 13.592 1.00 0.00 C ATOM 126 C CYS A 8 28.425 35.726 12.930 1.00 0.00 C ATOM 127 O CYS A 8 29.460 35.570 13.577 1.00 0.00 O ATOM 128 CB CYS A 8 26.451 34.128 13.296 1.00 0.00 C ATOM 129 SG CYS A 8 27.542 32.723 13.638 1.00 0.00 S ATOM 0 H CYS A 8 25.290 36.159 12.658 1.00 0.00 H new ATOM 0 HA CYS A 8 27.240 35.582 14.663 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.540 34.012 13.884 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.160 34.094 12.246 1.00 0.00 H new ATOM 134 N GLU A 9 28.457 36.195 11.677 1.00 0.00 N ATOM 135 CA GLU A 9 29.699 36.636 11.033 1.00 0.00 C ATOM 136 C GLU A 9 30.362 37.800 11.781 1.00 0.00 C ATOM 137 O GLU A 9 31.561 37.734 12.039 1.00 0.00 O ATOM 138 CB GLU A 9 29.449 37.042 9.575 1.00 0.00 C ATOM 139 CG GLU A 9 29.453 35.845 8.618 1.00 0.00 C ATOM 140 CD GLU A 9 29.560 36.244 7.137 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.755 37.441 6.806 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.479 35.338 6.279 1.00 0.00 O1- ATOM 0 H GLU A 9 27.630 36.279 11.086 1.00 0.00 H new ATOM 0 HA GLU A 9 30.379 35.785 11.061 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.490 37.555 9.504 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.214 37.753 9.264 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.287 35.191 8.871 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.540 35.269 8.766 1.00 0.00 H new ATOM 149 N LEU A 10 29.617 38.837 12.182 1.00 0.00 N ATOM 150 CA LEU A 10 30.165 39.988 12.908 1.00 0.00 C ATOM 151 C LEU A 10 30.733 39.601 14.289 1.00 0.00 C ATOM 152 O LEU A 10 31.773 40.130 14.696 1.00 0.00 O ATOM 153 CB LEU A 10 29.061 41.059 12.994 1.00 0.00 C ATOM 154 CG LEU A 10 29.437 42.320 13.788 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.628 43.064 13.180 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.254 43.287 13.829 1.00 0.00 C ATOM 0 H LEU A 10 28.613 38.901 12.011 1.00 0.00 H new ATOM 0 HA LEU A 10 31.021 40.391 12.367 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.784 41.355 11.982 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.177 40.612 13.449 1.00 0.00 H new ATOM 0 HG LEU A 10 29.708 41.983 14.789 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.851 43.946 13.780 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.498 42.407 13.164 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.385 43.369 12.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.531 44.177 14.394 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.982 43.572 12.813 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.404 42.802 14.310 1.00 0.00 H new ATOM 168 N SER A 11 30.096 38.643 14.974 1.00 0.00 N ATOM 169 CA SER A 11 30.542 38.096 16.267 1.00 0.00 C ATOM 170 C SER A 11 31.941 37.469 16.193 1.00 0.00 C ATOM 171 O SER A 11 32.732 37.621 17.128 1.00 0.00 O ATOM 172 CB SER A 11 29.529 37.053 16.764 1.00 0.00 C ATOM 173 OG SER A 11 29.918 36.518 18.019 1.00 0.00 O ATOM 0 H SER A 11 29.234 38.214 14.638 1.00 0.00 H new ATOM 0 HA SER A 11 30.601 38.929 16.968 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.544 37.511 16.851 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.443 36.249 16.034 1.00 0.00 H new ATOM 0 HG SER A 11 29.256 35.858 18.313 1.00 0.00 H new ATOM 179 N CYS A 12 32.261 36.815 15.069 1.00 0.00 N ATOM 180 CA CYS A 12 33.551 36.167 14.815 1.00 0.00 C ATOM 181 C CYS A 12 34.556 37.085 14.089 1.00 0.00 C ATOM 182 O CYS A 12 35.752 37.065 14.387 1.00 0.00 O ATOM 183 CB CYS A 12 33.287 34.897 14.001 1.00 0.00 C ATOM 184 SG CYS A 12 32.134 33.715 14.752 1.00 0.00 S ATOM 0 H CYS A 12 31.610 36.720 14.290 1.00 0.00 H new ATOM 0 HA CYS A 12 34.014 35.927 15.772 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.899 35.186 13.024 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.238 34.392 13.829 1.00 0.00 H new ATOM 189 N ARG A 13 34.096 37.940 13.164 1.00 0.00 N ATOM 190 CA ARG A 13 34.957 38.862 12.392 1.00 0.00 C ATOM 191 C ARG A 13 35.565 39.948 13.285 1.00 0.00 C ATOM 192 O ARG A 13 36.713 40.339 13.090 1.00 0.00 O ATOM 193 CB ARG A 13 34.170 39.405 11.185 1.00 0.00 C ATOM 194 CG ARG A 13 35.029 40.235 10.211 1.00 0.00 C ATOM 195 CD ARG A 13 34.472 40.220 8.777 1.00 0.00 C ATOM 196 NE ARG A 13 33.096 40.754 8.692 1.00 0.00 N ATOM 197 CZ ARG A 13 32.011 40.127 8.262 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.034 38.944 7.713 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.851 40.700 8.387 1.00 0.00 N ATOM 0 H ARG A 13 33.107 38.015 12.925 1.00 0.00 H new ATOM 0 HA ARG A 13 35.816 38.321 11.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.728 38.568 10.644 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.347 40.022 11.546 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.083 41.264 10.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 36.047 39.845 10.206 1.00 0.00 H new ATOM 0 HD2 ARG A 13 35.125 40.807 8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.485 39.198 8.398 1.00 0.00 H new ATOM 0 HE ARG A 13 32.967 41.718 9.000 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.920 38.453 7.596 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.166 38.510 7.400 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.782 41.624 8.813 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.010 40.225 8.059 1.00 0.00 H new ATOM 213 N SER A 14 34.866 40.314 14.364 1.00 0.00 N ATOM 214 CA SER A 14 35.409 41.156 15.446 1.00 0.00 C ATOM 215 C SER A 14 36.542 40.471 16.251 1.00 0.00 C ATOM 216 O SER A 14 37.157 41.115 17.100 1.00 0.00 O ATOM 217 CB SER A 14 34.280 41.610 16.383 1.00 0.00 C ATOM 218 OG SER A 14 33.223 42.216 15.645 1.00 0.00 O ATOM 0 H SER A 14 33.897 40.034 14.517 1.00 0.00 H new ATOM 0 HA SER A 14 35.860 42.025 14.967 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.897 40.755 16.940 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.671 42.317 17.115 1.00 0.00 H new ATOM 0 HG SER A 14 32.658 41.519 15.251 1.00 0.00 H new ATOM 224 N LEU A 15 36.832 39.188 15.982 1.00 0.00 N ATOM 225 CA LEU A 15 37.959 38.405 16.519 1.00 0.00 C ATOM 226 C LEU A 15 39.042 38.089 15.460 1.00 0.00 C ATOM 227 O LEU A 15 40.171 37.764 15.822 1.00 0.00 O ATOM 228 CB LEU A 15 37.446 37.066 17.099 1.00 0.00 C ATOM 229 CG LEU A 15 36.113 37.077 17.861 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.733 35.647 18.245 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.171 37.927 19.130 1.00 0.00 C ATOM 0 H LEU A 15 36.254 38.637 15.348 1.00 0.00 H new ATOM 0 HA LEU A 15 38.414 39.023 17.293 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.355 36.358 16.275 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.212 36.677 17.770 1.00 0.00 H new ATOM 0 HG LEU A 15 35.367 37.515 17.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.787 35.655 18.786 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.631 35.043 17.343 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.510 35.222 18.880 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.203 37.900 19.630 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.936 37.531 19.798 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.416 38.956 18.868 1.00 0.00 H new ATOM 243 N GLY A 16 38.711 38.132 14.160 1.00 0.00 N ATOM 244 CA GLY A 16 39.620 37.818 13.041 1.00 0.00 C ATOM 245 C GLY A 16 39.358 36.474 12.341 1.00 0.00 C ATOM 246 O GLY A 16 40.249 35.939 11.672 1.00 0.00 O ATOM 0 H GLY A 16 37.776 38.394 13.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.548 38.615 12.301 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.644 37.821 13.414 1.00 0.00 H new ATOM 250 N LEU A 17 38.158 35.906 12.504 1.00 0.00 N ATOM 251 CA LEU A 17 37.743 34.619 11.933 1.00 0.00 C ATOM 252 C LEU A 17 36.297 34.668 11.417 1.00 0.00 C ATOM 253 O LEU A 17 35.523 35.540 11.804 1.00 0.00 O ATOM 254 CB LEU A 17 38.042 33.458 12.907 1.00 0.00 C ATOM 255 CG LEU A 17 37.768 33.624 14.418 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.690 32.244 15.079 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.894 34.335 15.177 1.00 0.00 C ATOM 0 H LEU A 17 37.422 36.345 13.057 1.00 0.00 H new ATOM 0 HA LEU A 17 38.345 34.416 11.048 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.469 32.595 12.567 1.00 0.00 H new ATOM 0 HB3 LEU A 17 39.096 33.205 12.795 1.00 0.00 H new ATOM 0 HG LEU A 17 36.848 34.206 14.473 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.497 32.362 16.145 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.883 31.668 14.625 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.635 31.719 14.937 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.629 34.414 16.231 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.817 33.764 15.077 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.038 35.333 14.763 1.00 0.00 H new ATOM 269 N LEU A 18 35.932 33.783 10.487 1.00 0.00 N ATOM 270 CA LEU A 18 34.573 33.743 9.929 1.00 0.00 C ATOM 271 C LEU A 18 33.593 33.081 10.919 1.00 0.00 C ATOM 272 O LEU A 18 34.018 32.329 11.799 1.00 0.00 O ATOM 273 CB LEU A 18 34.609 33.093 8.529 1.00 0.00 C ATOM 274 CG LEU A 18 33.299 33.168 7.718 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.898 34.614 7.417 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.460 32.433 6.391 1.00 0.00 C ATOM 0 H LEU A 18 36.561 33.079 10.101 1.00 0.00 H new ATOM 0 HA LEU A 18 34.189 34.753 9.788 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.400 33.568 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.883 32.044 8.643 1.00 0.00 H new ATOM 0 HG LEU A 18 32.522 32.703 8.325 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.971 34.623 6.844 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.752 35.153 8.353 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.686 35.097 6.839 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.529 32.492 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.263 32.893 5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.703 31.388 6.581 1.00 0.00 H new ATOM 288 N GLY A 19 32.295 33.373 10.784 1.00 0.00 N ATOM 289 CA GLY A 19 31.210 32.811 11.599 1.00 0.00 C ATOM 290 C GLY A 19 30.077 32.214 10.759 1.00 0.00 C ATOM 291 O GLY A 19 29.826 32.659 9.637 1.00 0.00 O ATOM 0 H GLY A 19 31.958 34.030 10.080 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.616 32.039 12.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.805 33.592 12.243 1.00 0.00 H new ATOM 295 N LYS A 20 29.399 31.199 11.307 1.00 0.00 N ATOM 296 CA LYS A 20 28.291 30.462 10.685 1.00 0.00 C ATOM 297 C LYS A 20 27.333 29.902 11.740 1.00 0.00 C ATOM 298 O LYS A 20 27.781 29.521 12.823 1.00 0.00 O ATOM 299 CB LYS A 20 28.908 29.329 9.847 1.00 0.00 C ATOM 300 CG LYS A 20 27.999 28.804 8.738 1.00 0.00 C ATOM 301 CD LYS A 20 27.966 29.793 7.564 1.00 0.00 C ATOM 302 CE LYS A 20 29.160 29.586 6.621 1.00 0.00 C ATOM 303 NZ LYS A 20 29.034 30.408 5.396 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.618 30.852 12.241 1.00 0.00 H new ATOM 0 HA LYS A 20 27.703 31.129 10.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.837 29.686 9.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.169 28.503 10.509 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.356 27.833 8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.991 28.654 9.125 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.036 29.669 7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.975 30.814 7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.083 29.844 7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.231 28.533 6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.857 30.244 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.165 30.144 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.991 31.414 5.656 1.00 0.00 H new ATOM 317 N CYS A 21 26.033 29.834 11.444 1.00 0.00 N ATOM 318 CA CYS A 21 25.068 29.183 12.329 1.00 0.00 C ATOM 319 C CYS A 21 24.911 27.694 11.985 1.00 0.00 C ATOM 320 O CYS A 21 24.597 27.339 10.848 1.00 0.00 O ATOM 321 CB CYS A 21 23.721 29.908 12.299 1.00 0.00 C ATOM 322 SG CYS A 21 22.540 29.211 13.481 1.00 0.00 S ATOM 0 H CYS A 21 25.625 30.224 10.595 1.00 0.00 H new ATOM 0 HA CYS A 21 25.455 29.243 13.346 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.874 30.964 12.521 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.303 29.851 11.294 1.00 0.00 H new ATOM 327 N ILE A 22 25.074 26.820 12.979 1.00 0.00 N ATOM 328 CA ILE A 22 24.988 25.360 12.866 1.00 0.00 C ATOM 329 C ILE A 22 23.984 24.841 13.908 1.00 0.00 C ATOM 330 O ILE A 22 24.315 24.656 15.083 1.00 0.00 O ATOM 331 CB ILE A 22 26.396 24.728 13.008 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.436 25.260 11.989 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.307 23.196 12.919 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.161 24.947 10.510 1.00 0.00 C ATOM 0 H ILE A 22 25.279 27.123 13.931 1.00 0.00 H new ATOM 0 HA ILE A 22 24.623 25.069 11.881 1.00 0.00 H new ATOM 0 HB ILE A 22 26.756 25.028 13.992 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.504 26.342 12.103 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.412 24.850 12.250 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.304 22.767 13.020 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.668 22.822 13.719 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.886 22.911 11.955 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.955 25.370 9.895 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.127 23.867 10.367 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.205 25.382 10.218 1.00 0.00 H new ATOM 346 N GLY A 23 22.735 24.636 13.484 1.00 0.00 N ATOM 347 CA GLY A 23 21.661 24.101 14.328 1.00 0.00 C ATOM 348 C GLY A 23 21.224 25.091 15.411 1.00 0.00 C ATOM 349 O GLY A 23 21.228 24.761 16.597 1.00 0.00 O ATOM 0 H GLY A 23 22.435 24.840 12.530 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.804 23.847 13.704 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.998 23.177 14.798 1.00 0.00 H new ATOM 353 N GLU A 24 20.919 26.325 14.999 1.00 0.00 N ATOM 354 CA GLU A 24 20.568 27.487 15.838 1.00 0.00 C ATOM 355 C GLU A 24 21.665 28.013 16.785 1.00 0.00 C ATOM 356 O GLU A 24 21.464 29.050 17.419 1.00 0.00 O ATOM 357 CB GLU A 24 19.220 27.271 16.547 1.00 0.00 C ATOM 358 CG GLU A 24 18.061 27.024 15.571 1.00 0.00 C ATOM 359 CD GLU A 24 17.840 28.212 14.628 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.415 29.288 15.108 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.056 28.082 13.399 1.00 0.00 O1- ATOM 0 H GLU A 24 20.908 26.560 14.006 1.00 0.00 H new ATOM 0 HA GLU A 24 20.466 28.308 15.129 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.304 26.421 17.225 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.993 28.145 17.158 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.266 26.129 14.984 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.147 26.834 16.134 1.00 0.00 H new ATOM 368 N LYS A 25 22.839 27.371 16.838 1.00 0.00 N ATOM 369 CA LYS A 25 24.041 27.865 17.534 1.00 0.00 C ATOM 370 C LYS A 25 24.968 28.590 16.562 1.00 0.00 C ATOM 371 O LYS A 25 25.140 28.130 15.437 1.00 0.00 O ATOM 372 CB LYS A 25 24.805 26.696 18.178 1.00 0.00 C ATOM 373 CG LYS A 25 23.947 25.708 18.979 1.00 0.00 C ATOM 374 CD LYS A 25 23.102 26.362 20.083 1.00 0.00 C ATOM 375 CE LYS A 25 22.589 25.280 21.042 1.00 0.00 C ATOM 376 NZ LYS A 25 21.817 25.854 22.165 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.986 26.468 16.386 1.00 0.00 H new ATOM 0 HA LYS A 25 23.717 28.561 18.308 1.00 0.00 H new ATOM 0 HB2 LYS A 25 25.323 26.146 17.392 1.00 0.00 H new ATOM 0 HB3 LYS A 25 25.570 27.105 18.838 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.284 25.181 18.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.599 24.960 19.430 1.00 0.00 H new ATOM 0 HD2 LYS A 25 23.699 27.093 20.628 1.00 0.00 H new ATOM 0 HD3 LYS A 25 22.263 26.901 19.643 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.962 24.577 20.493 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.434 24.714 21.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.489 25.089 22.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 22.422 26.505 22.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.996 26.373 21.793 1.00 0.00 H new ATOM 390 N CYS A 26 25.615 29.672 16.985 1.00 0.00 N ATOM 391 CA CYS A 26 26.671 30.331 16.204 1.00 0.00 C ATOM 392 C CYS A 26 28.057 29.761 16.551 1.00 0.00 C ATOM 393 O CYS A 26 28.385 29.594 17.731 1.00 0.00 O ATOM 394 CB CYS A 26 26.598 31.848 16.423 1.00 0.00 C ATOM 395 SG CYS A 26 27.916 32.815 15.636 1.00 0.00 S ATOM 0 H CYS A 26 25.425 30.122 17.881 1.00 0.00 H new ATOM 0 HA CYS A 26 26.512 30.131 15.144 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.638 32.205 16.051 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.618 32.044 17.495 1.00 0.00 H new ATOM 400 N GLU A 27 28.898 29.501 15.543 1.00 0.00 N ATOM 401 CA GLU A 27 30.292 29.084 15.746 1.00 0.00 C ATOM 402 C GLU A 27 31.272 29.663 14.717 1.00 0.00 C ATOM 403 O GLU A 27 30.962 29.832 13.532 1.00 0.00 O ATOM 404 CB GLU A 27 30.415 27.557 15.857 1.00 0.00 C ATOM 405 CG GLU A 27 30.083 26.794 14.568 1.00 0.00 C ATOM 406 CD GLU A 27 30.284 25.277 14.704 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.754 24.648 13.723 1.00 0.00 O ATOM 408 OE2 GLU A 27 30.058 24.709 15.801 1.00 0.00 O1- ATOM 0 H GLU A 27 28.631 29.574 14.561 1.00 0.00 H new ATOM 0 HA GLU A 27 30.590 29.516 16.701 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.433 27.309 16.159 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.753 27.209 16.650 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.049 26.995 14.289 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.710 27.168 13.759 1.00 0.00 H new ATOM 415 N CYS A 28 32.482 29.943 15.203 1.00 0.00 N ATOM 416 CA CYS A 28 33.574 30.577 14.463 1.00 0.00 C ATOM 417 C CYS A 28 34.602 29.557 13.926 1.00 0.00 C ATOM 418 O CYS A 28 34.579 28.387 14.317 1.00 0.00 O ATOM 419 CB CYS A 28 34.255 31.629 15.355 1.00 0.00 C ATOM 420 SG CYS A 28 33.190 32.807 16.231 1.00 0.00 S ATOM 0 H CYS A 28 32.739 29.724 16.166 1.00 0.00 H new ATOM 0 HA CYS A 28 33.144 31.063 13.587 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.854 31.102 16.098 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.946 32.199 14.734 1.00 0.00 H new ATOM 425 N VAL A 29 35.519 29.992 13.043 1.00 0.00 N ATOM 426 CA VAL A 29 36.545 29.131 12.402 1.00 0.00 C ATOM 427 C VAL A 29 37.987 29.694 12.416 1.00 0.00 C ATOM 428 O VAL A 29 38.332 30.518 11.563 1.00 0.00 O ATOM 429 CB VAL A 29 36.130 28.755 10.966 1.00 0.00 C ATOM 430 CG1 VAL A 29 35.059 27.661 11.005 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.594 29.933 10.138 1.00 0.00 C ATOM 0 H VAL A 29 35.574 30.966 12.746 1.00 0.00 H new ATOM 0 HA VAL A 29 36.582 28.239 13.028 1.00 0.00 H new ATOM 0 HB VAL A 29 37.041 28.409 10.477 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.769 27.399 9.987 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.457 26.779 11.507 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.187 28.025 11.548 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.325 29.584 9.141 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.714 30.350 10.627 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.363 30.701 10.058 1.00 0.00 H new ATOM 441 N PRO A 30 38.881 29.246 13.328 1.00 0.00 N ATOM 442 CA PRO A 30 40.269 29.731 13.452 1.00 0.00 C ATOM 443 C PRO A 30 41.240 29.141 12.400 1.00 0.00 C ATOM 444 O PRO A 30 42.351 28.707 12.727 1.00 0.00 O ATOM 445 CB PRO A 30 40.659 29.406 14.905 1.00 0.00 C ATOM 446 CG PRO A 30 39.902 28.109 15.175 1.00 0.00 C ATOM 447 CD PRO A 30 38.591 28.315 14.414 1.00 0.00 C ATOM 0 HA PRO A 30 40.339 30.798 13.243 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.736 29.277 15.016 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.361 30.199 15.591 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.448 27.239 14.811 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.731 27.955 16.240 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.217 27.369 14.023 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.820 28.715 15.072 1.00 0.00 H new ATOM 455 N TYR A 31 40.830 29.101 11.127 1.00 0.00 N ATOM 456 CA TYR A 31 41.592 28.554 9.990 1.00 0.00 C ATOM 457 C TYR A 31 42.907 29.279 9.689 1.00 0.00 C ATOM 458 O TYR A 31 42.979 30.522 9.827 1.00 0.00 O ATOM 459 CB TYR A 31 40.704 28.532 8.732 1.00 0.00 C ATOM 460 CG TYR A 31 39.436 27.692 8.770 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.371 28.036 7.914 1.00 0.00 C ATOM 462 CD2 TYR A 31 39.328 26.545 9.585 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.208 27.242 7.870 1.00 0.00 C ATOM 464 CE2 TYR A 31 38.165 25.755 9.549 1.00 0.00 C ATOM 465 CZ TYR A 31 37.101 26.097 8.687 1.00 0.00 C ATOM 466 OH TYR A 31 35.984 25.325 8.645 1.00 0.00 O ATOM 467 OXT TYR A 31 43.857 28.589 9.253 1.00 0.00 O1- ATOM 0 H TYR A 31 39.919 29.464 10.845 1.00 0.00 H new ATOM 0 HA TYR A 31 41.878 27.544 10.284 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.418 29.559 8.507 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.313 28.181 7.899 1.00 0.00 H new ATOM 0 HD1 TYR A 31 38.447 28.913 7.288 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.143 26.272 10.240 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.397 27.510 7.209 1.00 0.00 H new ATOM 0 HE2 TYR A 31 38.086 24.884 10.183 1.00 0.00 H new ATOM 0 HH TYR A 31 36.080 24.577 9.271 1.00 0.00 H new TER 477 TYR A 31