USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 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 GLY N :NH3+ 177:sc= 0.982 (180deg=0.978) USER MOD Single : A 2 SER OG : rot -81:sc= 1.29 USER MOD Single : A 6 ASN : amide:sc= -0.0941 K(o=-0.094,f=-2.4) USER MOD Single : A 13 SER OG : rot 95:sc= 1.29 USER MOD Single : A 16 SER OG : rot 75:sc= 0.00647 USER MOD Single : A 22 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00411) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 32.026 15.991 29.162 1.00 0.00 N ATOM 2 CA GLY A 1 30.726 15.651 29.769 1.00 0.00 C ATOM 3 C GLY A 1 30.211 16.779 30.649 1.00 0.00 C ATOM 4 O GLY A 1 31.006 17.578 31.147 1.00 0.00 O ATOM 0 H1 GLY A 1 32.373 15.182 28.609 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.912 16.814 28.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 32.711 16.217 29.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.000 15.440 28.983 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.827 14.742 30.362 1.00 0.00 H new ATOM 10 N SER A 2 28.883 16.856 30.817 1.00 0.00 N ATOM 11 CA SER A 2 28.149 18.011 31.378 1.00 0.00 C ATOM 12 C SER A 2 26.965 17.666 32.311 1.00 0.00 C ATOM 13 O SER A 2 26.046 18.475 32.470 1.00 0.00 O ATOM 14 CB SER A 2 27.682 18.910 30.224 1.00 0.00 C ATOM 15 OG SER A 2 26.754 18.241 29.388 1.00 0.00 O ATOM 0 H SER A 2 28.263 16.089 30.558 1.00 0.00 H new ATOM 0 HA SER A 2 28.856 18.527 32.028 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.225 19.813 30.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 28.543 19.225 29.635 1.00 0.00 H new ATOM 0 HG SER A 2 27.237 17.665 28.759 1.00 0.00 H new ATOM 21 N ALA A 3 26.975 16.486 32.941 1.00 0.00 N ATOM 22 CA ALA A 3 25.894 15.911 33.765 1.00 0.00 C ATOM 23 C ALA A 3 24.574 15.699 32.990 1.00 0.00 C ATOM 24 O ALA A 3 23.572 16.382 33.229 1.00 0.00 O ATOM 25 CB ALA A 3 25.748 16.689 35.082 1.00 0.00 C ATOM 0 H ALA A 3 27.784 15.866 32.889 1.00 0.00 H new ATOM 0 HA ALA A 3 26.184 14.896 34.036 1.00 0.00 H new ATOM 0 HB1 ALA A 3 24.946 16.251 35.676 1.00 0.00 H new ATOM 0 HB2 ALA A 3 26.683 16.638 35.640 1.00 0.00 H new ATOM 0 HB3 ALA A 3 25.511 17.731 34.865 1.00 0.00 H new ATOM 31 N PHE A 4 24.598 14.728 32.068 1.00 0.00 N ATOM 32 CA PHE A 4 23.577 14.423 31.050 1.00 0.00 C ATOM 33 C PHE A 4 23.311 15.558 30.039 1.00 0.00 C ATOM 34 O PHE A 4 23.101 16.721 30.392 1.00 0.00 O ATOM 35 CB PHE A 4 22.300 13.853 31.699 1.00 0.00 C ATOM 36 CG PHE A 4 21.122 13.663 30.758 1.00 0.00 C ATOM 37 CD1 PHE A 4 21.043 12.522 29.938 1.00 0.00 C ATOM 38 CD2 PHE A 4 20.104 14.635 30.697 1.00 0.00 C ATOM 39 CE1 PHE A 4 19.955 12.357 29.059 1.00 0.00 C ATOM 40 CE2 PHE A 4 19.017 14.469 29.820 1.00 0.00 C ATOM 41 CZ PHE A 4 18.946 13.333 28.996 1.00 0.00 C ATOM 0 H PHE A 4 25.389 14.086 32.007 1.00 0.00 H new ATOM 0 HA PHE A 4 23.999 13.637 30.424 1.00 0.00 H new ATOM 0 HB2 PHE A 4 22.541 12.891 32.152 1.00 0.00 H new ATOM 0 HB3 PHE A 4 21.995 14.518 32.507 1.00 0.00 H new ATOM 0 HD1 PHE A 4 21.818 11.771 29.983 1.00 0.00 H new ATOM 0 HD2 PHE A 4 20.158 15.511 31.326 1.00 0.00 H new ATOM 0 HE1 PHE A 4 19.896 11.479 28.433 1.00 0.00 H new ATOM 0 HE2 PHE A 4 18.237 15.215 29.780 1.00 0.00 H new ATOM 0 HZ PHE A 4 18.117 13.210 28.315 1.00 0.00 H new ATOM 51 N CYS A 5 23.300 15.195 28.754 1.00 0.00 N ATOM 52 CA CYS A 5 22.937 16.074 27.644 1.00 0.00 C ATOM 53 C CYS A 5 21.439 15.967 27.344 1.00 0.00 C ATOM 54 O CYS A 5 20.943 14.889 27.007 1.00 0.00 O ATOM 55 CB CYS A 5 23.785 15.730 26.418 1.00 0.00 C ATOM 56 SG CYS A 5 23.592 16.858 25.012 1.00 0.00 S ATOM 0 H CYS A 5 23.551 14.254 28.450 1.00 0.00 H new ATOM 0 HA CYS A 5 23.140 17.109 27.919 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.834 15.717 26.713 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.533 14.721 26.092 1.00 0.00 H new ATOM 61 N ASN A 6 20.730 17.091 27.415 1.00 0.00 N ATOM 62 CA ASN A 6 19.302 17.170 27.136 1.00 0.00 C ATOM 63 C ASN A 6 19.088 17.718 25.719 1.00 0.00 C ATOM 64 O ASN A 6 19.350 18.895 25.458 1.00 0.00 O ATOM 65 CB ASN A 6 18.632 18.021 28.231 1.00 0.00 C ATOM 66 CG ASN A 6 17.128 18.145 28.058 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.525 17.572 27.163 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.479 18.906 28.901 1.00 0.00 N ATOM 0 H ASN A 6 21.141 17.988 27.673 1.00 0.00 H new ATOM 0 HA ASN A 6 18.835 16.185 27.160 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.844 17.580 29.205 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.075 19.017 28.229 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.469 19.021 28.811 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.982 19.384 29.648 1.00 0.00 H new ATOM 75 N LEU A 7 18.580 16.886 24.806 1.00 0.00 N ATOM 76 CA LEU A 7 18.374 17.278 23.411 1.00 0.00 C ATOM 77 C LEU A 7 17.396 18.447 23.266 1.00 0.00 C ATOM 78 O LEU A 7 17.617 19.273 22.393 1.00 0.00 O ATOM 79 CB LEU A 7 17.954 16.047 22.592 1.00 0.00 C ATOM 80 CG LEU A 7 17.877 16.285 21.071 1.00 0.00 C ATOM 81 CD1 LEU A 7 19.200 16.773 20.474 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.496 14.979 20.383 1.00 0.00 C ATOM 0 H LEU A 7 18.301 15.927 25.012 1.00 0.00 H new ATOM 0 HA LEU A 7 19.317 17.651 23.013 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.661 15.240 22.785 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.979 15.708 22.943 1.00 0.00 H new ATOM 0 HG LEU A 7 17.131 17.063 20.907 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.082 16.922 19.401 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.485 17.715 20.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.976 16.029 20.653 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.439 15.138 19.306 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.249 14.221 20.599 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.527 14.643 20.752 1.00 0.00 H new ATOM 94 N ALA A 8 16.406 18.606 24.148 1.00 0.00 N ATOM 95 CA ALA A 8 15.560 19.806 24.181 1.00 0.00 C ATOM 96 C ALA A 8 16.379 21.085 24.455 1.00 0.00 C ATOM 97 O ALA A 8 16.332 22.036 23.673 1.00 0.00 O ATOM 98 CB ALA A 8 14.448 19.607 25.219 1.00 0.00 C ATOM 0 H ALA A 8 16.168 17.912 24.856 1.00 0.00 H new ATOM 0 HA ALA A 8 15.109 19.945 23.199 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.816 20.494 25.249 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.845 18.741 24.945 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.892 19.444 26.201 1.00 0.00 H new ATOM 104 N ARG A 9 17.203 21.088 25.517 1.00 0.00 N ATOM 105 CA ARG A 9 18.081 22.183 25.916 1.00 0.00 C ATOM 106 C ARG A 9 19.079 22.546 24.813 1.00 0.00 C ATOM 107 O ARG A 9 19.292 23.723 24.532 1.00 0.00 O ATOM 108 CB ARG A 9 18.771 21.694 27.202 1.00 0.00 C ATOM 109 CG ARG A 9 19.439 22.825 27.968 1.00 0.00 C ATOM 110 CD ARG A 9 20.056 22.388 29.313 1.00 0.00 C ATOM 111 NE ARG A 9 21.132 21.392 29.164 1.00 0.00 N ATOM 112 CZ ARG A 9 21.616 20.601 30.109 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.283 20.672 31.365 1.00 0.00 N ATOM 114 NH2 ARG A 9 22.476 19.680 29.805 1.00 0.00 N ATOM 0 H ARG A 9 17.272 20.287 26.144 1.00 0.00 H new ATOM 0 HA ARG A 9 17.528 23.106 26.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.035 21.209 27.844 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.517 20.941 26.947 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.220 23.261 27.345 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.705 23.609 28.154 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.451 23.265 29.826 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.272 21.974 29.947 1.00 0.00 H new ATOM 0 HE ARG A 9 21.547 21.303 28.236 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.608 21.371 31.675 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.697 20.029 32.040 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.780 19.565 28.838 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.849 19.070 30.533 1.00 0.00 H new ATOM 128 N CYS A 10 19.639 21.531 24.160 1.00 0.00 N ATOM 129 CA CYS A 10 20.586 21.639 23.057 1.00 0.00 C ATOM 130 C CYS A 10 19.911 22.149 21.778 1.00 0.00 C ATOM 131 O CYS A 10 20.395 23.100 21.177 1.00 0.00 O ATOM 132 CB CYS A 10 21.229 20.266 22.824 1.00 0.00 C ATOM 133 SG CYS A 10 22.677 20.279 21.739 1.00 0.00 S ATOM 0 H CYS A 10 19.433 20.561 24.400 1.00 0.00 H new ATOM 0 HA CYS A 10 21.353 22.367 23.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.519 19.848 23.788 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.480 19.597 22.399 1.00 0.00 H new ATOM 138 N GLU A 11 18.769 21.580 21.385 1.00 0.00 N ATOM 139 CA GLU A 11 18.020 21.968 20.186 1.00 0.00 C ATOM 140 C GLU A 11 17.632 23.446 20.213 1.00 0.00 C ATOM 141 O GLU A 11 17.810 24.130 19.204 1.00 0.00 O ATOM 142 CB GLU A 11 16.749 21.119 20.029 1.00 0.00 C ATOM 143 CG GLU A 11 17.041 19.786 19.331 1.00 0.00 C ATOM 144 CD GLU A 11 16.899 19.917 17.814 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.734 20.599 17.172 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.907 19.391 17.248 1.00 0.00 O ATOM 0 H GLU A 11 18.329 20.819 21.903 1.00 0.00 H new ATOM 0 HA GLU A 11 18.680 21.794 19.336 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.315 20.929 21.011 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.008 21.676 19.455 1.00 0.00 H new ATOM 0 HG2 GLU A 11 18.050 19.456 19.578 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.357 19.022 19.699 1.00 0.00 H new ATOM 153 N LEU A 12 17.143 23.931 21.363 1.00 0.00 N ATOM 154 CA LEU A 12 16.717 25.317 21.583 1.00 0.00 C ATOM 155 C LEU A 12 17.891 26.283 21.822 1.00 0.00 C ATOM 156 O LEU A 12 17.804 27.451 21.443 1.00 0.00 O ATOM 157 CB LEU A 12 15.711 25.356 22.752 1.00 0.00 C ATOM 158 CG LEU A 12 14.225 25.135 22.395 1.00 0.00 C ATOM 159 CD1 LEU A 12 13.647 26.306 21.592 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.962 23.849 21.611 1.00 0.00 C ATOM 0 H LEU A 12 17.030 23.348 22.192 1.00 0.00 H new ATOM 0 HA LEU A 12 16.237 25.667 20.669 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.003 24.597 23.478 1.00 0.00 H new ATOM 0 HB3 LEU A 12 15.802 26.323 23.247 1.00 0.00 H new ATOM 0 HG LEU A 12 13.729 25.056 23.362 1.00 0.00 H new ATOM 0 HD11 LEU A 12 12.600 26.108 21.363 1.00 0.00 H new ATOM 0 HD12 LEU A 12 13.723 27.222 22.178 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.206 26.422 20.664 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.896 23.764 21.398 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.519 23.874 20.674 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.283 22.991 22.201 1.00 0.00 H new ATOM 172 N SER A 13 19.007 25.812 22.390 1.00 0.00 N ATOM 173 CA SER A 13 20.236 26.616 22.529 1.00 0.00 C ATOM 174 C SER A 13 20.981 26.769 21.201 1.00 0.00 C ATOM 175 O SER A 13 21.429 27.874 20.882 1.00 0.00 O ATOM 176 CB SER A 13 21.180 26.031 23.578 1.00 0.00 C ATOM 177 OG SER A 13 20.552 26.026 24.848 1.00 0.00 O ATOM 0 H SER A 13 19.088 24.867 22.766 1.00 0.00 H new ATOM 0 HA SER A 13 19.912 27.604 22.857 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.462 25.016 23.299 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.098 26.617 23.620 1.00 0.00 H new ATOM 0 HG SER A 13 20.139 25.151 25.005 1.00 0.00 H new ATOM 183 N CYS A 14 21.049 25.703 20.390 1.00 0.00 N ATOM 184 CA CYS A 14 21.545 25.793 19.008 1.00 0.00 C ATOM 185 C CYS A 14 20.590 26.627 18.118 1.00 0.00 C ATOM 186 O CYS A 14 21.057 27.390 17.266 1.00 0.00 O ATOM 187 CB CYS A 14 21.801 24.387 18.435 1.00 0.00 C ATOM 188 SG CYS A 14 23.004 23.357 19.325 1.00 0.00 S ATOM 0 H CYS A 14 20.765 24.764 20.669 1.00 0.00 H new ATOM 0 HA CYS A 14 22.499 26.321 19.017 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.851 23.853 18.404 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.140 24.495 17.405 1.00 0.00 H new ATOM 193 N ARG A 15 19.266 26.594 18.370 1.00 0.00 N ATOM 194 CA ARG A 15 18.270 27.455 17.695 1.00 0.00 C ATOM 195 C ARG A 15 18.608 28.942 17.790 1.00 0.00 C ATOM 196 O ARG A 15 18.464 29.659 16.804 1.00 0.00 O ATOM 197 CB ARG A 15 16.873 27.232 18.308 1.00 0.00 C ATOM 198 CG ARG A 15 15.738 27.382 17.294 1.00 0.00 C ATOM 199 CD ARG A 15 15.591 26.110 16.457 1.00 0.00 C ATOM 200 NE ARG A 15 14.492 26.223 15.489 1.00 0.00 N ATOM 201 CZ ARG A 15 14.016 25.228 14.761 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.558 24.040 14.753 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.963 25.393 14.020 1.00 0.00 N ATOM 0 H ARG A 15 18.852 25.962 19.055 1.00 0.00 H new ATOM 0 HA ARG A 15 18.283 27.172 16.643 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.831 26.235 18.746 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.722 27.943 19.120 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.803 27.591 17.815 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.936 28.232 16.641 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.523 25.912 15.928 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.411 25.260 17.115 1.00 0.00 H new ATOM 0 HE ARG A 15 14.063 27.141 15.369 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.382 23.851 15.324 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.157 23.301 14.176 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.494 26.298 13.995 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.605 24.617 13.462 1.00 0.00 H new ATOM 217 N SER A 16 19.118 29.376 18.944 1.00 0.00 N ATOM 218 CA SER A 16 19.470 30.773 19.236 1.00 0.00 C ATOM 219 C SER A 16 20.725 31.290 18.529 1.00 0.00 C ATOM 220 O SER A 16 20.933 32.506 18.477 1.00 0.00 O ATOM 221 CB SER A 16 19.608 30.958 20.751 1.00 0.00 C ATOM 222 OG SER A 16 18.344 30.737 21.349 1.00 0.00 O ATOM 0 H SER A 16 19.304 28.749 19.727 1.00 0.00 H new ATOM 0 HA SER A 16 18.652 31.373 18.836 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.344 30.261 21.152 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.964 31.963 20.979 1.00 0.00 H new ATOM 0 HG SER A 16 18.149 29.777 21.357 1.00 0.00 H new ATOM 228 N LEU A 17 21.549 30.405 17.954 1.00 0.00 N ATOM 229 CA LEU A 17 22.636 30.785 17.036 1.00 0.00 C ATOM 230 C LEU A 17 22.193 30.678 15.563 1.00 0.00 C ATOM 231 O LEU A 17 22.868 31.206 14.673 1.00 0.00 O ATOM 232 CB LEU A 17 23.902 29.945 17.298 1.00 0.00 C ATOM 233 CG LEU A 17 24.218 29.600 18.760 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.494 28.764 18.842 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.412 30.843 19.630 1.00 0.00 C ATOM 0 H LEU A 17 21.482 29.400 18.112 1.00 0.00 H new ATOM 0 HA LEU A 17 22.881 31.829 17.230 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.811 29.012 16.742 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.756 30.481 16.884 1.00 0.00 H new ATOM 0 HG LEU A 17 23.359 29.043 19.135 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.707 28.526 19.884 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.361 27.840 18.279 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.326 29.328 18.421 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.633 30.540 20.653 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.240 31.435 19.240 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.501 31.442 19.618 1.00 0.00 H new ATOM 247 N GLY A 18 21.060 30.010 15.318 1.00 0.00 N ATOM 248 CA GLY A 18 20.425 29.823 14.013 1.00 0.00 C ATOM 249 C GLY A 18 20.665 28.455 13.364 1.00 0.00 C ATOM 250 O GLY A 18 20.709 28.388 12.134 1.00 0.00 O ATOM 0 H GLY A 18 20.534 29.561 16.068 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.351 29.972 14.124 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.786 30.597 13.336 1.00 0.00 H new ATOM 254 N LEU A 19 20.836 27.373 14.135 1.00 0.00 N ATOM 255 CA LEU A 19 20.998 26.004 13.612 1.00 0.00 C ATOM 256 C LEU A 19 20.299 24.933 14.489 1.00 0.00 C ATOM 257 O LEU A 19 19.397 25.275 15.255 1.00 0.00 O ATOM 258 CB LEU A 19 22.490 25.731 13.308 1.00 0.00 C ATOM 259 CG LEU A 19 23.475 25.632 14.486 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.798 25.058 13.970 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.810 26.969 15.140 1.00 0.00 C ATOM 0 H LEU A 19 20.867 27.421 15.153 1.00 0.00 H new ATOM 0 HA LEU A 19 20.468 25.923 12.663 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.548 24.798 12.748 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.843 26.522 12.647 1.00 0.00 H new ATOM 0 HG LEU A 19 22.985 25.006 15.231 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.507 24.982 14.794 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.625 24.068 13.547 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.204 25.715 13.201 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.510 26.808 15.960 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.262 27.632 14.402 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.898 27.424 15.526 1.00 0.00 H new ATOM 273 N LEU A 20 20.644 23.650 14.322 1.00 0.00 N ATOM 274 CA LEU A 20 20.060 22.486 15.015 1.00 0.00 C ATOM 275 C LEU A 20 21.041 21.886 16.040 1.00 0.00 C ATOM 276 O LEU A 20 22.232 22.184 15.990 1.00 0.00 O ATOM 277 CB LEU A 20 19.645 21.440 13.956 1.00 0.00 C ATOM 278 CG LEU A 20 18.145 21.400 13.620 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.550 22.760 13.265 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.917 20.457 12.441 1.00 0.00 C ATOM 0 H LEU A 20 21.376 23.378 13.666 1.00 0.00 H new ATOM 0 HA LEU A 20 19.182 22.805 15.577 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.200 21.637 13.039 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.948 20.453 14.307 1.00 0.00 H new ATOM 0 HG LEU A 20 17.643 21.056 14.524 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.489 22.646 13.041 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.672 23.441 14.107 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.063 23.165 12.393 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.854 20.426 12.200 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.475 20.815 11.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.258 19.456 12.704 1.00 0.00 H new ATOM 292 N GLY A 21 20.559 21.038 16.958 1.00 0.00 N ATOM 293 CA GLY A 21 21.364 20.385 18.006 1.00 0.00 C ATOM 294 C GLY A 21 21.370 18.848 17.962 1.00 0.00 C ATOM 295 O GLY A 21 20.423 18.229 17.474 1.00 0.00 O ATOM 0 H GLY A 21 19.573 20.779 16.996 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.392 20.739 17.926 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.992 20.704 18.980 1.00 0.00 H new ATOM 299 N LYS A 22 22.434 18.245 18.509 1.00 0.00 N ATOM 300 CA LYS A 22 22.616 16.809 18.816 1.00 0.00 C ATOM 301 C LYS A 22 23.236 16.612 20.203 1.00 0.00 C ATOM 302 O LYS A 22 24.029 17.437 20.655 1.00 0.00 O ATOM 303 CB LYS A 22 23.564 16.141 17.806 1.00 0.00 C ATOM 304 CG LYS A 22 23.092 16.137 16.353 1.00 0.00 C ATOM 305 CD LYS A 22 21.833 15.299 16.100 1.00 0.00 C ATOM 306 CE LYS A 22 21.555 15.195 14.593 1.00 0.00 C ATOM 307 NZ LYS A 22 22.445 14.220 13.918 1.00 0.00 N ATOM 0 H LYS A 22 23.258 18.786 18.771 1.00 0.00 H new ATOM 0 HA LYS A 22 21.624 16.359 18.771 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.529 16.646 17.853 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.728 15.110 18.118 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.899 17.164 16.043 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.898 15.760 15.723 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.960 14.302 16.523 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.979 15.752 16.604 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.517 14.902 14.438 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.682 16.176 14.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.195 14.162 12.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.434 14.529 14.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.331 13.284 14.357 1.00 0.00 H new ATOM 321 N CYS A 23 22.957 15.472 20.830 1.00 0.00 N ATOM 322 CA CYS A 23 23.505 15.067 22.117 1.00 0.00 C ATOM 323 C CYS A 23 24.401 13.821 22.002 1.00 0.00 C ATOM 324 O CYS A 23 23.941 12.683 21.848 1.00 0.00 O ATOM 325 CB CYS A 23 22.344 14.861 23.089 1.00 0.00 C ATOM 326 SG CYS A 23 21.875 16.323 24.051 1.00 0.00 S ATOM 0 H CYS A 23 22.318 14.780 20.438 1.00 0.00 H new ATOM 0 HA CYS A 23 24.158 15.853 22.497 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.475 14.523 22.525 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.607 14.060 23.780 1.00 0.00 H new ATOM 331 N ILE A 24 25.705 14.057 22.124 1.00 0.00 N ATOM 332 CA ILE A 24 26.786 13.063 22.180 1.00 0.00 C ATOM 333 C ILE A 24 26.979 12.631 23.652 1.00 0.00 C ATOM 334 O ILE A 24 26.124 12.922 24.496 1.00 0.00 O ATOM 335 CB ILE A 24 28.039 13.662 21.468 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.704 14.282 20.084 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.184 12.647 21.264 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.052 13.326 19.074 1.00 0.00 C ATOM 0 H ILE A 24 26.064 15.010 22.191 1.00 0.00 H new ATOM 0 HA ILE A 24 26.560 12.143 21.641 1.00 0.00 H new ATOM 0 HB ILE A 24 28.374 14.439 22.155 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.038 15.131 20.237 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.623 14.673 19.648 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.019 13.137 20.763 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.512 12.269 22.232 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.830 11.817 20.652 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.859 13.857 18.142 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.722 12.488 18.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 26.112 12.954 19.480 1.00 0.00 H new ATOM 350 N GLY A 25 28.058 11.911 23.974 1.00 0.00 N ATOM 351 CA GLY A 25 28.388 11.444 25.324 1.00 0.00 C ATOM 352 C GLY A 25 28.494 12.586 26.336 1.00 0.00 C ATOM 353 O GLY A 25 29.520 13.259 26.419 1.00 0.00 O ATOM 0 H GLY A 25 28.749 11.628 23.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.626 10.739 25.656 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.333 10.901 25.295 1.00 0.00 H new ATOM 357 N GLU A 26 27.393 12.824 27.047 1.00 0.00 N ATOM 358 CA GLU A 26 27.140 13.947 27.956 1.00 0.00 C ATOM 359 C GLU A 26 27.533 15.336 27.403 1.00 0.00 C ATOM 360 O GLU A 26 27.902 16.220 28.178 1.00 0.00 O ATOM 361 CB GLU A 26 27.694 13.655 29.364 1.00 0.00 C ATOM 362 CG GLU A 26 27.119 12.373 29.985 1.00 0.00 C ATOM 363 CD GLU A 26 27.478 12.283 31.468 1.00 0.00 C ATOM 364 OE1 GLU A 26 26.970 13.114 32.261 1.00 0.00 O ATOM 365 OE2 GLU A 26 28.301 11.431 31.873 1.00 0.00 O ATOM 0 H GLU A 26 26.594 12.192 27.001 1.00 0.00 H new ATOM 0 HA GLU A 26 26.056 14.025 28.044 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.779 13.570 29.310 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.472 14.499 30.017 1.00 0.00 H new ATOM 0 HG2 GLU A 26 26.036 12.360 29.867 1.00 0.00 H new ATOM 0 HG3 GLU A 26 27.508 11.502 29.458 1.00 0.00 H new ATOM 372 N GLU A 27 27.458 15.558 26.085 1.00 0.00 N ATOM 373 CA GLU A 27 27.835 16.819 25.425 1.00 0.00 C ATOM 374 C GLU A 27 26.890 17.233 24.284 1.00 0.00 C ATOM 375 O GLU A 27 26.574 16.438 23.397 1.00 0.00 O ATOM 376 CB GLU A 27 29.263 16.710 24.867 1.00 0.00 C ATOM 377 CG GLU A 27 30.357 16.795 25.942 1.00 0.00 C ATOM 378 CD GLU A 27 30.410 18.150 26.661 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.929 19.173 26.115 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.951 18.211 27.790 1.00 0.00 O ATOM 0 H GLU A 27 27.126 14.850 25.430 1.00 0.00 H new ATOM 0 HA GLU A 27 27.766 17.589 26.193 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.363 15.765 24.334 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.420 17.505 24.138 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.192 16.009 26.679 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.325 16.601 25.479 1.00 0.00 H new ATOM 387 N CYS A 28 26.498 18.510 24.274 1.00 0.00 N ATOM 388 CA CYS A 28 25.680 19.146 23.242 1.00 0.00 C ATOM 389 C CYS A 28 26.557 19.691 22.107 1.00 0.00 C ATOM 390 O CYS A 28 27.449 20.515 22.341 1.00 0.00 O ATOM 391 CB CYS A 28 24.852 20.265 23.893 1.00 0.00 C ATOM 392 SG CYS A 28 24.028 21.416 22.751 1.00 0.00 S ATOM 0 H CYS A 28 26.755 19.157 25.020 1.00 0.00 H new ATOM 0 HA CYS A 28 25.008 18.410 22.800 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.092 19.806 24.526 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.507 20.840 24.547 1.00 0.00 H new ATOM 397 N LYS A 29 26.278 19.272 20.871 1.00 0.00 N ATOM 398 CA LYS A 29 26.909 19.745 19.631 1.00 0.00 C ATOM 399 C LYS A 29 25.842 20.363 18.725 1.00 0.00 C ATOM 400 O LYS A 29 24.708 19.888 18.725 1.00 0.00 O ATOM 401 CB LYS A 29 27.603 18.567 18.926 1.00 0.00 C ATOM 402 CG LYS A 29 28.651 17.798 19.756 1.00 0.00 C ATOM 403 CD LYS A 29 29.822 18.656 20.247 1.00 0.00 C ATOM 404 CE LYS A 29 30.888 17.757 20.886 1.00 0.00 C ATOM 405 NZ LYS A 29 32.077 18.537 21.294 1.00 0.00 N ATOM 0 H LYS A 29 25.571 18.558 20.696 1.00 0.00 H new ATOM 0 HA LYS A 29 27.658 20.503 19.860 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.837 17.862 18.603 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.089 18.944 18.026 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.157 17.351 20.619 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.044 16.979 19.154 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.253 19.212 19.414 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.469 19.390 20.972 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.467 17.252 21.755 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.184 16.982 20.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.779 17.901 21.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.492 18.999 20.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.797 19.260 21.987 1.00 0.00 H new ATOM 419 N CYS A 30 26.185 21.372 17.927 1.00 0.00 N ATOM 420 CA CYS A 30 25.257 21.946 16.948 1.00 0.00 C ATOM 421 C CYS A 30 25.620 21.526 15.511 1.00 0.00 C ATOM 422 O CYS A 30 26.794 21.327 15.188 1.00 0.00 O ATOM 423 CB CYS A 30 25.109 23.464 17.127 1.00 0.00 C ATOM 424 SG CYS A 30 24.819 24.108 18.803 1.00 0.00 S ATOM 0 H CYS A 30 27.105 21.813 17.938 1.00 0.00 H new ATOM 0 HA CYS A 30 24.267 21.530 17.138 1.00 0.00 H new ATOM 0 HB2 CYS A 30 26.014 23.934 16.742 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.284 23.795 16.496 1.00 0.00 H new ATOM 429 N VAL A 31 24.604 21.358 14.659 1.00 0.00 N ATOM 430 CA VAL A 31 24.694 20.747 13.317 1.00 0.00 C ATOM 431 C VAL A 31 23.969 21.546 12.217 1.00 0.00 C ATOM 432 O VAL A 31 22.989 22.244 12.505 1.00 0.00 O ATOM 433 CB VAL A 31 24.159 19.297 13.316 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.153 18.345 13.982 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.787 19.164 13.987 1.00 0.00 C ATOM 0 H VAL A 31 23.655 21.654 14.889 1.00 0.00 H new ATOM 0 HA VAL A 31 25.758 20.754 13.082 1.00 0.00 H new ATOM 0 HB VAL A 31 24.038 19.023 12.268 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.752 17.332 13.968 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.098 18.369 13.440 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.318 18.655 15.014 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.465 18.123 13.955 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.856 19.490 15.025 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.062 19.784 13.459 1.00 0.00 H new ATOM 445 N PRO A 32 24.413 21.429 10.948 1.00 0.00 N ATOM 446 CA PRO A 32 23.749 22.021 9.790 1.00 0.00 C ATOM 447 C PRO A 32 22.381 21.387 9.509 1.00 0.00 C ATOM 448 O PRO A 32 22.168 20.182 9.683 1.00 0.00 O ATOM 449 CB PRO A 32 24.706 21.837 8.609 1.00 0.00 C ATOM 450 CG PRO A 32 25.469 20.570 8.982 1.00 0.00 C ATOM 451 CD PRO A 32 25.579 20.675 10.500 1.00 0.00 C ATOM 0 HA PRO A 32 23.538 23.075 9.971 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.168 21.722 7.668 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.373 22.691 8.493 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.934 19.671 8.677 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.449 20.534 8.507 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.600 19.686 10.957 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.501 21.179 10.788 1.00 0.00 H new ATOM 459 N TYR A 33 21.461 22.220 9.024 1.00 0.00 N ATOM 460 CA TYR A 33 20.026 21.943 8.860 1.00 0.00 C ATOM 461 C TYR A 33 19.614 21.813 7.394 1.00 0.00 C ATOM 462 O TYR A 33 18.978 20.793 7.033 1.00 0.00 O ATOM 463 CB TYR A 33 19.234 23.016 9.635 1.00 0.00 C ATOM 464 CG TYR A 33 19.603 24.469 9.358 1.00 0.00 C ATOM 465 CD1 TYR A 33 20.718 25.040 10.000 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.836 25.251 8.473 1.00 0.00 C ATOM 467 CE1 TYR A 33 21.089 26.375 9.737 1.00 0.00 C ATOM 468 CE2 TYR A 33 19.186 26.596 8.229 1.00 0.00 C ATOM 469 CZ TYR A 33 20.315 27.166 8.859 1.00 0.00 C ATOM 470 OH TYR A 33 20.654 28.460 8.610 1.00 0.00 O ATOM 471 OXT TYR A 33 19.939 22.722 6.596 1.00 0.00 O ATOM 0 H TYR A 33 21.706 23.161 8.716 1.00 0.00 H new ATOM 0 HA TYR A 33 19.790 20.966 9.282 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.175 22.885 9.412 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.361 22.829 10.701 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.294 24.451 10.699 1.00 0.00 H new ATOM 0 HD2 TYR A 33 17.977 24.820 7.980 1.00 0.00 H new ATOM 0 HE1 TYR A 33 21.966 26.793 10.208 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.588 27.193 7.557 1.00 0.00 H new ATOM 0 HH TYR A 33 20.011 28.851 7.982 1.00 0.00 H new TER 481 TYR A 33