USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 235 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 72:sc= 1.26 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 ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.129 21.194 27.932 1.00 0.00 N ATOM 2 CA ALA A 1 19.367 20.155 26.915 1.00 0.00 C ATOM 3 C ALA A 1 20.576 20.502 26.039 1.00 0.00 C ATOM 4 O ALA A 1 21.664 19.981 26.286 1.00 0.00 O ATOM 5 CB ALA A 1 18.096 19.835 26.119 1.00 0.00 C ATOM 0 H1 ALA A 1 18.305 20.932 28.510 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.966 21.280 28.543 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.947 22.104 27.463 1.00 0.00 H new ATOM 0 HA ALA A 1 19.625 19.229 27.428 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.314 19.064 25.380 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.322 19.478 26.798 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.747 20.735 25.613 1.00 0.00 H new ATOM 13 N PHE A 2 20.444 21.373 25.028 1.00 0.00 N ATOM 14 CA PHE A 2 21.482 21.585 24.001 1.00 0.00 C ATOM 15 C PHE A 2 22.044 23.015 23.894 1.00 0.00 C ATOM 16 O PHE A 2 22.775 23.300 22.940 1.00 0.00 O ATOM 17 CB PHE A 2 20.964 21.060 22.649 1.00 0.00 C ATOM 18 CG PHE A 2 20.447 19.631 22.674 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.351 18.555 22.767 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.064 19.375 22.599 1.00 0.00 C ATOM 21 CE1 PHE A 2 20.872 17.232 22.792 1.00 0.00 C ATOM 22 CE2 PHE A 2 18.586 18.052 22.628 1.00 0.00 C ATOM 23 CZ PHE A 2 19.489 16.981 22.729 1.00 0.00 C ATOM 0 H PHE A 2 19.615 21.952 24.897 1.00 0.00 H new ATOM 0 HA PHE A 2 22.352 21.013 24.325 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.164 21.715 22.304 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.769 21.127 21.917 1.00 0.00 H new ATOM 0 HD1 PHE A 2 22.413 18.745 22.819 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.368 20.197 22.519 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.567 16.408 22.860 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.525 17.860 22.573 1.00 0.00 H new ATOM 0 HZ PHE A 2 19.122 15.966 22.758 1.00 0.00 H new ATOM 33 N CYS A 3 21.758 23.891 24.864 1.00 0.00 N ATOM 34 CA CYS A 3 22.169 25.303 24.858 1.00 0.00 C ATOM 35 C CYS A 3 22.528 25.831 26.262 1.00 0.00 C ATOM 36 O CYS A 3 21.662 25.979 27.128 1.00 0.00 O ATOM 37 CB CYS A 3 21.054 26.136 24.209 1.00 0.00 C ATOM 38 SG CYS A 3 21.386 27.915 24.093 1.00 0.00 S ATOM 0 H CYS A 3 21.223 23.634 25.694 1.00 0.00 H new ATOM 0 HA CYS A 3 23.085 25.392 24.275 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.872 25.751 23.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.136 25.990 24.778 1.00 0.00 H new ATOM 43 N ASN A 4 23.803 26.186 26.466 1.00 0.00 N ATOM 44 CA ASN A 4 24.359 26.789 27.687 1.00 0.00 C ATOM 45 C ASN A 4 24.095 28.309 27.716 1.00 0.00 C ATOM 46 O ASN A 4 25.010 29.131 27.786 1.00 0.00 O ATOM 47 CB ASN A 4 25.854 26.427 27.807 1.00 0.00 C ATOM 48 CG ASN A 4 26.103 24.930 27.839 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.530 24.324 26.861 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.844 24.289 28.952 1.00 0.00 N ATOM 0 H ASN A 4 24.513 26.054 25.746 1.00 0.00 H new ATOM 0 HA ASN A 4 23.857 26.382 28.564 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.396 26.862 26.967 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.259 26.876 28.714 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.997 23.282 29.008 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.489 24.797 29.762 1.00 0.00 H new ATOM 57 N LEU A 5 22.815 28.664 27.596 1.00 0.00 N ATOM 58 CA LEU A 5 22.287 30.015 27.379 1.00 0.00 C ATOM 59 C LEU A 5 22.960 31.123 28.209 1.00 0.00 C ATOM 60 O LEU A 5 23.277 32.163 27.639 1.00 0.00 O ATOM 61 CB LEU A 5 20.757 29.949 27.581 1.00 0.00 C ATOM 62 CG LEU A 5 19.909 31.215 27.328 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.916 32.168 28.523 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.270 31.979 26.050 1.00 0.00 C ATOM 0 H LEU A 5 22.069 27.971 27.651 1.00 0.00 H new ATOM 0 HA LEU A 5 22.528 30.319 26.360 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.374 29.162 26.931 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.575 29.632 28.608 1.00 0.00 H new ATOM 0 HG LEU A 5 18.900 30.828 27.185 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.306 33.042 28.295 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.509 31.659 29.397 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.938 32.484 28.731 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.625 32.852 25.953 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.310 32.300 26.100 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.132 31.329 25.186 1.00 0.00 H new ATOM 76 N ARG A 6 23.242 30.955 29.508 1.00 0.00 N ATOM 77 CA ARG A 6 23.894 32.020 30.298 1.00 0.00 C ATOM 78 C ARG A 6 25.329 32.319 29.867 1.00 0.00 C ATOM 79 O ARG A 6 25.700 33.488 29.756 1.00 0.00 O ATOM 80 CB ARG A 6 23.814 31.708 31.803 1.00 0.00 C ATOM 81 CG ARG A 6 22.514 32.218 32.449 1.00 0.00 C ATOM 82 CD ARG A 6 22.193 33.696 32.153 1.00 0.00 C ATOM 83 NE ARG A 6 23.392 34.550 32.204 1.00 0.00 N ATOM 84 CZ ARG A 6 23.489 35.823 31.879 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.600 36.451 32.108 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.519 36.491 31.332 1.00 0.00 N ATOM 0 H ARG A 6 23.034 30.105 30.033 1.00 0.00 H new ATOM 0 HA ARG A 6 23.334 32.933 30.096 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.889 30.631 31.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.667 32.160 32.309 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.684 31.602 32.102 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.582 32.083 33.528 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.735 33.775 31.167 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.461 34.058 32.875 1.00 0.00 H new ATOM 0 HE ARG A 6 24.249 34.103 32.530 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.385 35.959 32.535 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.689 37.437 31.861 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.630 36.031 31.135 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.646 37.476 31.100 1.00 0.00 H new ATOM 100 N ARG A 7 26.093 31.281 29.533 1.00 0.00 N ATOM 101 CA ARG A 7 27.422 31.365 28.908 1.00 0.00 C ATOM 102 C ARG A 7 27.363 32.104 27.564 1.00 0.00 C ATOM 103 O ARG A 7 28.214 32.947 27.280 1.00 0.00 O ATOM 104 CB ARG A 7 27.971 29.932 28.750 1.00 0.00 C ATOM 105 CG ARG A 7 29.490 29.886 28.935 1.00 0.00 C ATOM 106 CD ARG A 7 30.095 28.522 28.569 1.00 0.00 C ATOM 107 NE ARG A 7 29.559 27.416 29.388 1.00 0.00 N ATOM 108 CZ ARG A 7 29.524 26.143 29.042 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.062 25.670 27.959 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.912 25.277 29.787 1.00 0.00 N ATOM 0 H ARG A 7 25.797 30.318 29.694 1.00 0.00 H new ATOM 0 HA ARG A 7 28.094 31.943 29.542 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.495 29.277 29.480 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.713 29.550 27.762 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.950 30.659 28.319 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.732 30.119 29.972 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.901 28.315 27.517 1.00 0.00 H new ATOM 0 HD3 ARG A 7 31.177 28.566 28.691 1.00 0.00 H new ATOM 0 HE ARG A 7 29.182 27.658 30.304 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.548 26.295 27.316 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.998 24.673 27.751 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.453 25.578 30.647 1.00 0.00 H new ATOM 0 HH22 ARG A 7 28.889 24.295 29.513 1.00 0.00 H new ATOM 124 N CYS A 8 26.302 31.871 26.790 1.00 0.00 N ATOM 125 CA CYS A 8 26.022 32.619 25.564 1.00 0.00 C ATOM 126 C CYS A 8 25.668 34.094 25.842 1.00 0.00 C ATOM 127 O CYS A 8 26.243 34.989 25.225 1.00 0.00 O ATOM 128 CB CYS A 8 24.891 31.932 24.790 1.00 0.00 C ATOM 129 SG CYS A 8 25.163 30.182 24.419 1.00 0.00 S ATOM 0 H CYS A 8 25.608 31.153 26.998 1.00 0.00 H new ATOM 0 HA CYS A 8 26.931 32.622 24.963 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.970 32.026 25.365 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.738 32.466 23.852 1.00 0.00 H new ATOM 134 N GLU A 9 24.757 34.369 26.783 1.00 0.00 N ATOM 135 CA GLU A 9 24.303 35.728 27.121 1.00 0.00 C ATOM 136 C GLU A 9 25.446 36.615 27.638 1.00 0.00 C ATOM 137 O GLU A 9 25.513 37.785 27.253 1.00 0.00 O ATOM 138 CB GLU A 9 23.141 35.698 28.141 1.00 0.00 C ATOM 139 CG GLU A 9 21.782 35.334 27.515 1.00 0.00 C ATOM 140 CD GLU A 9 20.571 35.657 28.417 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.581 36.241 27.899 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.575 35.386 29.640 1.00 0.00 O1- ATOM 0 H GLU A 9 24.306 33.644 27.341 1.00 0.00 H new ATOM 0 HA GLU A 9 23.939 36.170 26.194 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.375 34.978 28.925 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.062 36.675 28.618 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.673 35.869 26.572 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.774 34.270 27.281 1.00 0.00 H new ATOM 149 N LEU A 10 26.367 36.078 28.450 1.00 0.00 N ATOM 150 CA LEU A 10 27.538 36.819 28.944 1.00 0.00 C ATOM 151 C LEU A 10 28.608 37.013 27.853 1.00 0.00 C ATOM 152 O LEU A 10 29.242 38.070 27.792 1.00 0.00 O ATOM 153 CB LEU A 10 28.057 36.182 30.253 1.00 0.00 C ATOM 154 CG LEU A 10 28.965 34.945 30.119 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.450 35.306 30.001 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.823 34.046 31.345 1.00 0.00 C ATOM 0 H LEU A 10 26.322 35.115 28.784 1.00 0.00 H new ATOM 0 HA LEU A 10 27.236 37.835 29.198 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.604 36.945 30.807 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.195 35.905 30.859 1.00 0.00 H new ATOM 0 HG LEU A 10 28.644 34.441 29.208 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.040 34.394 29.909 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.604 35.928 29.119 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.763 35.853 30.890 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.471 33.176 31.235 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.109 34.601 32.238 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.788 33.718 31.438 1.00 0.00 H new ATOM 168 N SER A 11 28.770 36.048 26.938 1.00 0.00 N ATOM 169 CA SER A 11 29.633 36.194 25.754 1.00 0.00 C ATOM 170 C SER A 11 29.128 37.309 24.827 1.00 0.00 C ATOM 171 O SER A 11 29.917 38.125 24.343 1.00 0.00 O ATOM 172 CB SER A 11 29.737 34.851 25.017 1.00 0.00 C ATOM 173 OG SER A 11 30.681 34.911 23.961 1.00 0.00 O ATOM 0 H SER A 11 28.306 35.141 26.996 1.00 0.00 H new ATOM 0 HA SER A 11 30.630 36.486 26.083 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.025 34.070 25.720 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.760 34.577 24.618 1.00 0.00 H new ATOM 0 HG SER A 11 30.726 34.041 23.512 1.00 0.00 H new ATOM 179 N CYS A 12 27.805 37.421 24.656 1.00 0.00 N ATOM 180 CA CYS A 12 27.190 38.512 23.897 1.00 0.00 C ATOM 181 C CYS A 12 27.298 39.856 24.639 1.00 0.00 C ATOM 182 O CYS A 12 27.671 40.855 24.023 1.00 0.00 O ATOM 183 CB CYS A 12 25.734 38.171 23.551 1.00 0.00 C ATOM 184 SG CYS A 12 25.492 36.630 22.640 1.00 0.00 S ATOM 0 H CYS A 12 27.133 36.757 25.040 1.00 0.00 H new ATOM 0 HA CYS A 12 27.742 38.625 22.964 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.161 38.119 24.477 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.317 38.989 22.964 1.00 0.00 H new ATOM 189 N ARG A 13 27.086 39.896 25.966 1.00 0.00 N ATOM 190 CA ARG A 13 27.278 41.107 26.793 1.00 0.00 C ATOM 191 C ARG A 13 28.703 41.642 26.659 1.00 0.00 C ATOM 192 O ARG A 13 28.906 42.842 26.497 1.00 0.00 O ATOM 193 CB ARG A 13 26.932 40.769 28.255 1.00 0.00 C ATOM 194 CG ARG A 13 26.697 41.962 29.203 1.00 0.00 C ATOM 195 CD ARG A 13 27.901 42.851 29.550 1.00 0.00 C ATOM 196 NE ARG A 13 29.087 42.063 29.939 1.00 0.00 N ATOM 197 CZ ARG A 13 30.348 42.444 29.832 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.704 43.624 29.420 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.293 41.606 30.119 1.00 0.00 N ATOM 0 H ARG A 13 26.775 39.085 26.501 1.00 0.00 H new ATOM 0 HA ARG A 13 26.614 41.898 26.445 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.035 40.150 28.258 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.740 40.162 28.665 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.930 42.596 28.759 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.288 41.573 30.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.148 43.475 28.691 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.631 43.523 30.365 1.00 0.00 H new ATOM 0 HE ARG A 13 28.917 41.135 30.328 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.994 44.309 29.160 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.693 43.865 29.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.061 40.661 30.425 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.269 41.891 30.039 1.00 0.00 H new ATOM 213 N SER A 14 29.679 40.737 26.649 1.00 0.00 N ATOM 214 CA SER A 14 31.105 41.057 26.487 1.00 0.00 C ATOM 215 C SER A 14 31.443 41.718 25.140 1.00 0.00 C ATOM 216 O SER A 14 32.415 42.474 25.064 1.00 0.00 O ATOM 217 CB SER A 14 31.954 39.790 26.664 1.00 0.00 C ATOM 218 OG SER A 14 31.731 39.189 27.929 1.00 0.00 O ATOM 0 H SER A 14 29.502 39.738 26.755 1.00 0.00 H new ATOM 0 HA SER A 14 31.340 41.787 27.262 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.716 39.078 25.874 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.010 40.040 26.560 1.00 0.00 H new ATOM 0 HG SER A 14 30.845 38.769 27.940 1.00 0.00 H new ATOM 224 N LEU A 15 30.670 41.462 24.076 1.00 0.00 N ATOM 225 CA LEU A 15 30.760 42.086 22.771 1.00 0.00 C ATOM 226 C LEU A 15 29.939 43.399 22.742 1.00 0.00 C ATOM 227 O LEU A 15 30.426 44.440 22.292 1.00 0.00 O ATOM 228 CB LEU A 15 30.308 40.982 21.835 1.00 0.00 C ATOM 229 CG LEU A 15 29.995 41.460 20.434 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.053 42.333 19.748 1.00 0.00 C ATOM 231 CD2 LEU A 15 29.903 40.191 19.615 1.00 0.00 C ATOM 0 H LEU A 15 29.922 40.769 24.118 1.00 0.00 H new ATOM 0 HA LEU A 15 31.751 42.432 22.477 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.086 40.220 21.784 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.422 40.504 22.253 1.00 0.00 H new ATOM 0 HG LEU A 15 29.104 42.084 20.501 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.707 42.608 18.752 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.218 43.235 20.337 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.987 41.777 19.667 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.677 40.442 18.579 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.853 39.659 19.661 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.112 39.556 20.015 1.00 0.00 H new ATOM 243 N GLY A 16 28.725 43.368 23.304 1.00 0.00 N ATOM 244 CA GLY A 16 27.898 44.549 23.566 1.00 0.00 C ATOM 245 C GLY A 16 26.376 44.360 23.541 1.00 0.00 C ATOM 246 O GLY A 16 25.682 45.369 23.663 1.00 0.00 O ATOM 0 H GLY A 16 28.280 42.498 23.596 1.00 0.00 H new ATOM 0 HA2 GLY A 16 28.173 44.944 24.544 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.156 45.311 22.831 1.00 0.00 H new ATOM 250 N LEU A 17 25.835 43.143 23.381 1.00 0.00 N ATOM 251 CA LEU A 17 24.406 42.897 23.104 1.00 0.00 C ATOM 252 C LEU A 17 23.833 41.624 23.770 1.00 0.00 C ATOM 253 O LEU A 17 24.552 40.902 24.458 1.00 0.00 O ATOM 254 CB LEU A 17 24.202 42.940 21.573 1.00 0.00 C ATOM 255 CG LEU A 17 24.702 41.758 20.730 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.407 42.030 19.254 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.200 41.487 20.840 1.00 0.00 C ATOM 0 H LEU A 17 26.385 42.286 23.441 1.00 0.00 H new ATOM 0 HA LEU A 17 23.820 43.688 23.573 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.134 43.052 21.385 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.688 43.841 21.200 1.00 0.00 H new ATOM 0 HG LEU A 17 24.177 40.886 21.120 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.761 41.193 18.652 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.333 42.150 19.114 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.917 42.942 18.943 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.463 40.636 20.212 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.754 42.366 20.511 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.454 41.265 21.876 1.00 0.00 H new ATOM 269 N LEU A 18 22.531 41.359 23.600 1.00 0.00 N ATOM 270 CA LEU A 18 21.842 40.193 24.178 1.00 0.00 C ATOM 271 C LEU A 18 22.187 38.880 23.454 1.00 0.00 C ATOM 272 O LEU A 18 22.596 38.890 22.294 1.00 0.00 O ATOM 273 CB LEU A 18 20.315 40.414 24.185 1.00 0.00 C ATOM 274 CG LEU A 18 19.836 41.446 25.226 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.663 42.832 24.607 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.486 41.024 25.809 1.00 0.00 C ATOM 0 H LEU A 18 21.915 41.957 23.049 1.00 0.00 H new ATOM 0 HA LEU A 18 22.197 40.095 25.204 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.001 40.740 23.194 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.821 39.462 24.378 1.00 0.00 H new ATOM 0 HG LEU A 18 20.598 41.488 26.004 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.325 43.532 25.371 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.616 43.171 24.201 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.925 42.783 23.807 1.00 0.00 H new ATOM 0 HD21 LEU A 18 18.160 41.761 26.542 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.749 40.957 25.009 1.00 0.00 H new ATOM 0 HD23 LEU A 18 18.586 40.052 26.292 1.00 0.00 H new ATOM 288 N GLY A 19 21.980 37.742 24.128 1.00 0.00 N ATOM 289 CA GLY A 19 22.115 36.396 23.551 1.00 0.00 C ATOM 290 C GLY A 19 20.790 35.630 23.465 1.00 0.00 C ATOM 291 O GLY A 19 19.874 35.886 24.247 1.00 0.00 O ATOM 0 H GLY A 19 21.708 37.730 25.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.543 36.479 22.552 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.819 35.821 24.152 1.00 0.00 H new ATOM 295 N LYS A 20 20.701 34.665 22.543 1.00 0.00 N ATOM 296 CA LYS A 20 19.564 33.741 22.364 1.00 0.00 C ATOM 297 C LYS A 20 20.024 32.355 21.910 1.00 0.00 C ATOM 298 O LYS A 20 21.033 32.230 21.212 1.00 0.00 O ATOM 299 CB LYS A 20 18.529 34.324 21.384 1.00 0.00 C ATOM 300 CG LYS A 20 19.034 34.392 19.930 1.00 0.00 C ATOM 301 CD LYS A 20 18.065 35.146 19.020 1.00 0.00 C ATOM 302 CE LYS A 20 16.777 34.376 18.698 1.00 0.00 C ATOM 303 NZ LYS A 20 15.925 35.139 17.753 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.449 34.495 21.870 1.00 0.00 H new ATOM 0 HA LYS A 20 19.086 33.623 23.337 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.624 33.717 21.419 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.253 35.326 21.712 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.008 34.882 19.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.177 33.381 19.549 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.801 36.092 19.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.574 35.387 18.087 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.027 33.406 18.267 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.224 34.183 19.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.060 34.598 17.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.670 36.054 18.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.447 35.301 16.868 1.00 0.00 H new ATOM 317 N CYS A 21 19.284 31.308 22.263 1.00 0.00 N ATOM 318 CA CYS A 21 19.502 29.987 21.667 1.00 0.00 C ATOM 319 C CYS A 21 18.886 29.908 20.257 1.00 0.00 C ATOM 320 O CYS A 21 17.905 30.589 19.949 1.00 0.00 O ATOM 321 CB CYS A 21 18.906 28.890 22.545 1.00 0.00 C ATOM 322 SG CYS A 21 19.541 28.772 24.236 1.00 0.00 S ATOM 0 H CYS A 21 18.533 31.344 22.953 1.00 0.00 H new ATOM 0 HA CYS A 21 20.579 29.836 21.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.828 29.042 22.596 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.070 27.932 22.052 1.00 0.00 H new ATOM 327 N ILE A 22 19.434 29.028 19.420 1.00 0.00 N ATOM 328 CA ILE A 22 18.888 28.620 18.112 1.00 0.00 C ATOM 329 C ILE A 22 18.460 27.139 18.153 1.00 0.00 C ATOM 330 O ILE A 22 17.423 26.749 17.610 1.00 0.00 O ATOM 331 CB ILE A 22 19.946 28.882 17.010 1.00 0.00 C ATOM 332 CG1 ILE A 22 20.479 30.336 16.988 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.427 28.494 15.618 1.00 0.00 C ATOM 334 CD1 ILE A 22 19.437 31.433 16.725 1.00 0.00 C ATOM 0 H ILE A 22 20.311 28.555 19.639 1.00 0.00 H new ATOM 0 HA ILE A 22 18.001 29.209 17.880 1.00 0.00 H new ATOM 0 HB ILE A 22 20.787 28.239 17.271 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.958 30.540 17.945 1.00 0.00 H new ATOM 0 HG13 ILE A 22 21.252 30.407 16.223 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.198 28.693 14.874 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.176 27.433 15.606 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.538 29.080 15.385 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.925 32.408 16.733 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.972 31.268 15.753 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.673 31.403 17.502 1.00 0.00 H new ATOM 346 N GLY A 23 19.235 26.307 18.847 1.00 0.00 N ATOM 347 CA GLY A 23 19.046 24.859 18.937 1.00 0.00 C ATOM 348 C GLY A 23 20.247 24.254 19.648 1.00 0.00 C ATOM 349 O GLY A 23 20.466 24.552 20.820 1.00 0.00 O ATOM 0 H GLY A 23 20.040 26.634 19.381 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.130 24.631 19.482 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.940 24.429 17.941 1.00 0.00 H new ATOM 353 N GLU A 24 21.069 23.492 18.926 1.00 0.00 N ATOM 354 CA GLU A 24 22.394 23.044 19.388 1.00 0.00 C ATOM 355 C GLU A 24 23.465 24.165 19.364 1.00 0.00 C ATOM 356 O GLU A 24 24.629 23.941 19.696 1.00 0.00 O ATOM 357 CB GLU A 24 22.832 21.798 18.599 1.00 0.00 C ATOM 358 CG GLU A 24 23.036 22.014 17.091 1.00 0.00 C ATOM 359 CD GLU A 24 21.803 21.619 16.268 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.802 20.514 15.671 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.825 22.405 16.208 1.00 0.00 O1- ATOM 0 H GLU A 24 20.835 23.161 17.990 1.00 0.00 H new ATOM 0 HA GLU A 24 22.299 22.773 20.439 1.00 0.00 H new ATOM 0 HB2 GLU A 24 23.764 21.427 19.026 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.084 21.018 18.740 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.272 23.062 16.906 1.00 0.00 H new ATOM 0 HG3 GLU A 24 23.894 21.431 16.757 1.00 0.00 H new ATOM 368 N GLU A 25 23.082 25.389 18.997 1.00 0.00 N ATOM 369 CA GLU A 25 23.921 26.590 18.887 1.00 0.00 C ATOM 370 C GLU A 25 23.198 27.808 19.492 1.00 0.00 C ATOM 371 O GLU A 25 21.965 27.823 19.585 1.00 0.00 O ATOM 372 CB GLU A 25 24.242 26.792 17.392 1.00 0.00 C ATOM 373 CG GLU A 25 25.154 27.963 16.981 1.00 0.00 C ATOM 374 CD GLU A 25 26.642 27.782 17.319 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.468 28.517 16.723 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.996 26.921 18.164 1.00 0.00 O1- ATOM 0 H GLU A 25 22.111 25.584 18.751 1.00 0.00 H new ATOM 0 HA GLU A 25 24.849 26.474 19.446 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.699 25.873 17.025 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.296 26.910 16.864 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.058 28.118 15.906 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.795 28.870 17.467 1.00 0.00 H new ATOM 383 N CYS A 26 23.947 28.848 19.868 1.00 0.00 N ATOM 384 CA CYS A 26 23.437 30.133 20.338 1.00 0.00 C ATOM 385 C CYS A 26 24.092 31.324 19.609 1.00 0.00 C ATOM 386 O CYS A 26 25.232 31.229 19.146 1.00 0.00 O ATOM 387 CB CYS A 26 23.647 30.193 21.849 1.00 0.00 C ATOM 388 SG CYS A 26 25.372 30.168 22.400 1.00 0.00 S ATOM 0 H CYS A 26 24.966 28.813 19.852 1.00 0.00 H new ATOM 0 HA CYS A 26 22.374 30.213 20.110 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.176 31.100 22.228 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.127 29.350 22.304 1.00 0.00 H new ATOM 393 N LYS A 27 23.362 32.443 19.512 1.00 0.00 N ATOM 394 CA LYS A 27 23.749 33.663 18.760 1.00 0.00 C ATOM 395 C LYS A 27 23.426 34.956 19.528 1.00 0.00 C ATOM 396 O LYS A 27 22.689 34.911 20.514 1.00 0.00 O ATOM 397 CB LYS A 27 23.053 33.671 17.384 1.00 0.00 C ATOM 398 CG LYS A 27 23.539 32.558 16.442 1.00 0.00 C ATOM 399 CD LYS A 27 22.903 32.726 15.057 1.00 0.00 C ATOM 400 CE LYS A 27 23.388 31.643 14.090 1.00 0.00 C ATOM 401 NZ LYS A 27 22.907 31.914 12.718 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.454 32.536 19.967 1.00 0.00 H new ATOM 0 HA LYS A 27 24.830 33.635 18.627 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.978 33.568 17.530 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.219 34.637 16.908 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.625 32.590 16.358 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.280 31.583 16.854 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.818 32.680 15.144 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.149 33.710 14.658 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.477 31.603 14.098 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.031 30.667 14.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.247 31.168 12.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.867 31.929 12.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.269 32.835 12.399 1.00 0.00 H new ATOM 415 N CYS A 28 23.948 36.101 19.074 1.00 0.00 N ATOM 416 CA CYS A 28 23.699 37.414 19.690 1.00 0.00 C ATOM 417 C CYS A 28 22.804 38.330 18.831 1.00 0.00 C ATOM 418 O CYS A 28 22.840 38.270 17.596 1.00 0.00 O ATOM 419 CB CYS A 28 25.019 38.107 20.050 1.00 0.00 C ATOM 420 SG CYS A 28 26.286 37.069 20.828 1.00 0.00 S ATOM 0 H CYS A 28 24.562 36.145 18.260 1.00 0.00 H new ATOM 0 HA CYS A 28 23.142 37.224 20.608 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.439 38.536 19.140 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.798 38.937 20.721 1.00 0.00 H new ATOM 425 N VAL A 29 22.015 39.195 19.483 1.00 0.00 N ATOM 426 CA VAL A 29 20.968 40.040 18.867 1.00 0.00 C ATOM 427 C VAL A 29 20.846 41.430 19.530 1.00 0.00 C ATOM 428 O VAL A 29 21.163 41.558 20.715 1.00 0.00 O ATOM 429 CB VAL A 29 19.589 39.346 18.889 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.526 38.178 17.901 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.184 38.854 20.287 1.00 0.00 C ATOM 0 H VAL A 29 22.086 39.335 20.491 1.00 0.00 H new ATOM 0 HA VAL A 29 21.286 40.185 17.834 1.00 0.00 H new ATOM 0 HB VAL A 29 18.877 40.113 18.586 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.540 37.716 17.946 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.708 38.545 16.891 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.285 37.440 18.161 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.206 38.376 20.235 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.920 38.136 20.647 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.138 39.701 20.972 1.00 0.00 H new ATOM 441 N PRO A 30 20.388 42.476 18.801 1.00 0.00 N ATOM 442 CA PRO A 30 20.336 43.862 19.296 1.00 0.00 C ATOM 443 C PRO A 30 19.445 44.110 20.526 1.00 0.00 C ATOM 444 O PRO A 30 18.507 43.347 20.790 1.00 0.00 O ATOM 445 CB PRO A 30 19.856 44.710 18.111 1.00 0.00 C ATOM 446 CG PRO A 30 20.298 43.907 16.895 1.00 0.00 C ATOM 447 CD PRO A 30 20.091 42.472 17.369 1.00 0.00 C ATOM 0 HA PRO A 30 21.331 44.126 19.655 1.00 0.00 H new ATOM 0 HB2 PRO A 30 18.775 44.849 18.129 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.305 45.703 18.121 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.698 44.136 16.015 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.337 44.104 16.632 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.069 42.143 17.183 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.749 41.786 16.836 1.00 0.00 H new ATOM 455 N ALA A 31 19.726 45.213 21.233 1.00 0.00 N ATOM 456 CA ALA A 31 19.000 45.726 22.409 1.00 0.00 C ATOM 457 C ALA A 31 17.926 46.794 22.103 1.00 0.00 C ATOM 458 O ALA A 31 17.920 47.380 20.991 1.00 0.00 O ATOM 459 CB ALA A 31 20.048 46.265 23.396 1.00 0.00 C ATOM 460 OXT ALA A 31 17.113 47.094 23.008 1.00 0.00 O1- ATOM 0 H ALA A 31 20.515 45.810 20.986 1.00 0.00 H new ATOM 0 HA ALA A 31 18.429 44.899 22.831 1.00 0.00 H new ATOM 0 HB1 ALA A 31 19.547 46.655 24.282 1.00 0.00 H new ATOM 0 HB2 ALA A 31 20.723 45.460 23.686 1.00 0.00 H new ATOM 0 HB3 ALA A 31 20.618 47.063 22.921 1.00 0.00 H new TER 466 ALA A 31