USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 7 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0259 USER MOD Single : A 17 GLN : amide:sc= -0.0778 K(o=-0.078,f=-2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.162) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.519 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.623 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 91:sc= 0.659 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 46 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.506 1.313 -3.225 1.00 41.24 N ATOM 60 CA CYS A 5 12.949 1.303 -3.017 1.00 51.30 C ATOM 61 C CYS A 5 13.531 -0.078 -3.306 1.00 13.42 C ATOM 62 O CYS A 5 14.696 -0.205 -3.679 1.00 42.32 O ATOM 63 CB CYS A 5 13.281 1.719 -1.583 1.00 30.15 C ATOM 64 SG CYS A 5 12.476 0.697 -0.307 1.00 63.11 S ATOM 0 HA CYS A 5 13.396 2.018 -3.708 1.00 51.30 H new ATOM 0 HB2 CYS A 5 14.361 1.672 -1.443 1.00 30.15 H new ATOM 0 HB3 CYS A 5 12.986 2.759 -1.440 1.00 30.15 H new ATOM 69 N GLU A 6 12.710 -1.108 -3.130 1.00 34.20 N ATOM 70 CA GLU A 6 13.143 -2.479 -3.371 1.00 64.42 C ATOM 71 C GLU A 6 13.754 -2.620 -4.763 1.00 32.03 C ATOM 72 O GLU A 6 14.652 -3.432 -4.979 1.00 20.44 O ATOM 73 CB GLU A 6 11.966 -3.445 -3.219 1.00 11.40 C ATOM 74 CG GLU A 6 12.371 -4.909 -3.249 1.00 2.43 C ATOM 75 CD GLU A 6 11.374 -5.805 -2.541 1.00 13.45 C ATOM 76 OE1 GLU A 6 10.715 -5.326 -1.594 1.00 12.32 O ATOM 77 OE2 GLU A 6 11.252 -6.984 -2.932 1.00 50.14 O ATOM 0 H GLU A 6 11.742 -1.019 -2.822 1.00 34.20 H new ATOM 0 HA GLU A 6 13.904 -2.727 -2.631 1.00 64.42 H new ATOM 0 HB2 GLU A 6 11.456 -3.237 -2.278 1.00 11.40 H new ATOM 0 HB3 GLU A 6 11.249 -3.259 -4.018 1.00 11.40 H new ATOM 0 HG2 GLU A 6 12.473 -5.233 -4.285 1.00 2.43 H new ATOM 0 HG3 GLU A 6 13.350 -5.021 -2.782 1.00 2.43 H new ATOM 84 N ASN A 7 13.258 -1.822 -5.703 1.00 62.33 N ATOM 85 CA ASN A 7 13.753 -1.858 -7.075 1.00 24.14 C ATOM 86 C ASN A 7 14.775 -0.751 -7.313 1.00 4.31 C ATOM 87 O ASN A 7 15.680 -0.893 -8.136 1.00 54.10 O ATOM 88 CB ASN A 7 12.593 -1.718 -8.062 1.00 10.43 C ATOM 89 CG ASN A 7 12.881 -2.387 -9.392 1.00 1.22 C ATOM 90 OD1 ASN A 7 14.033 -2.478 -9.817 1.00 12.12 O ATOM 91 ND2 ASN A 7 11.832 -2.859 -10.056 1.00 4.22 N ATOM 0 H ASN A 7 12.514 -1.143 -5.540 1.00 62.33 H new ATOM 0 HA ASN A 7 14.241 -2.819 -7.234 1.00 24.14 H new ATOM 0 HB2 ASN A 7 11.694 -2.154 -7.626 1.00 10.43 H new ATOM 0 HB3 ASN A 7 12.386 -0.661 -8.228 1.00 10.43 H new ATOM 0 HD21 ASN A 7 11.964 -3.319 -10.957 1.00 4.22 H new ATOM 0 HD22 ASN A 7 10.895 -2.761 -9.665 1.00 4.22 H new ATOM 98 N SER A 8 14.625 0.352 -6.586 1.00 41.24 N ATOM 99 CA SER A 8 15.533 1.486 -6.721 1.00 33.44 C ATOM 100 C SER A 8 16.618 1.442 -5.649 1.00 41.32 C ATOM 101 O SER A 8 16.347 1.650 -4.466 1.00 23.34 O ATOM 102 CB SER A 8 14.758 2.801 -6.625 1.00 15.05 C ATOM 103 OG SER A 8 15.619 3.914 -6.787 1.00 44.04 O ATOM 0 H SER A 8 13.884 0.485 -5.898 1.00 41.24 H new ATOM 0 HA SER A 8 16.010 1.425 -7.699 1.00 33.44 H new ATOM 0 HB2 SER A 8 13.980 2.825 -7.388 1.00 15.05 H new ATOM 0 HB3 SER A 8 14.258 2.862 -5.658 1.00 15.05 H new ATOM 0 HG SER A 8 15.099 4.742 -6.723 1.00 44.04 H new ATOM 109 N LEU A 9 17.848 1.171 -6.073 1.00 13.44 N ATOM 110 CA LEU A 9 18.976 1.100 -5.151 1.00 1.44 C ATOM 111 C LEU A 9 19.258 2.465 -4.529 1.00 31.51 C ATOM 112 O LEU A 9 19.629 2.560 -3.359 1.00 63.31 O ATOM 113 CB LEU A 9 20.222 0.591 -5.877 1.00 2.01 C ATOM 114 CG LEU A 9 20.912 1.589 -6.807 1.00 42.51 C ATOM 115 CD1 LEU A 9 21.963 2.386 -6.050 1.00 10.42 C ATOM 116 CD2 LEU A 9 21.538 0.869 -7.993 1.00 1.44 C ATOM 0 H LEU A 9 18.089 0.997 -7.049 1.00 13.44 H new ATOM 0 HA LEU A 9 18.718 0.404 -4.353 1.00 1.44 H new ATOM 0 HB2 LEU A 9 20.944 0.262 -5.130 1.00 2.01 H new ATOM 0 HB3 LEU A 9 19.945 -0.287 -6.461 1.00 2.01 H new ATOM 0 HG LEU A 9 20.161 2.283 -7.184 1.00 42.51 H new ATOM 0 HD11 LEU A 9 22.443 3.091 -6.728 1.00 10.42 H new ATOM 0 HD12 LEU A 9 21.488 2.933 -5.235 1.00 10.42 H new ATOM 0 HD13 LEU A 9 22.712 1.706 -5.643 1.00 10.42 H new ATOM 0 HD21 LEU A 9 22.025 1.595 -8.644 1.00 1.44 H new ATOM 0 HD22 LEU A 9 22.276 0.151 -7.635 1.00 1.44 H new ATOM 0 HD23 LEU A 9 20.762 0.344 -8.551 1.00 1.44 H new ATOM 128 N ARG A 10 19.077 3.518 -5.319 1.00 33.12 N ATOM 129 CA ARG A 10 19.310 4.877 -4.846 1.00 24.15 C ATOM 130 C ARG A 10 18.257 5.284 -3.819 1.00 63.21 C ATOM 131 O ARG A 10 18.552 6.004 -2.865 1.00 31.32 O ATOM 132 CB ARG A 10 19.299 5.857 -6.020 1.00 4.54 C ATOM 133 CG ARG A 10 20.668 6.074 -6.645 1.00 75.35 C ATOM 134 CD ARG A 10 20.743 7.407 -7.372 1.00 42.25 C ATOM 135 NE ARG A 10 20.822 8.533 -6.445 1.00 23.50 N ATOM 136 CZ ARG A 10 21.917 8.845 -5.760 1.00 34.42 C ATOM 137 NH1 ARG A 10 23.018 8.120 -5.898 1.00 24.02 N ATOM 138 NH2 ARG A 10 21.911 9.884 -4.935 1.00 34.11 N ATOM 0 H ARG A 10 18.770 3.456 -6.290 1.00 33.12 H new ATOM 0 HA ARG A 10 20.289 4.905 -4.367 1.00 24.15 H new ATOM 0 HB2 ARG A 10 18.615 5.488 -6.784 1.00 4.54 H new ATOM 0 HB3 ARG A 10 18.909 6.816 -5.678 1.00 4.54 H new ATOM 0 HG2 ARG A 10 21.433 6.038 -5.870 1.00 75.35 H new ATOM 0 HG3 ARG A 10 20.883 5.265 -7.343 1.00 75.35 H new ATOM 0 HD2 ARG A 10 21.615 7.414 -8.026 1.00 42.25 H new ATOM 0 HD3 ARG A 10 19.866 7.522 -8.009 1.00 42.25 H new ATOM 0 HE ARG A 10 19.992 9.111 -6.317 1.00 23.50 H new ATOM 0 HH11 ARG A 10 23.026 7.320 -6.531 1.00 24.02 H new ATOM 0 HH12 ARG A 10 23.857 8.362 -5.371 1.00 24.02 H new ATOM 0 HH21 ARG A 10 21.065 10.444 -4.826 1.00 34.11 H new ATOM 0 HH22 ARG A 10 22.752 10.123 -4.410 1.00 34.11 H new ATOM 152 N ARG A 11 17.029 4.818 -4.023 1.00 2.53 N ATOM 153 CA ARG A 11 15.932 5.135 -3.116 1.00 41.43 C ATOM 154 C ARG A 11 16.167 4.517 -1.741 1.00 71.23 C ATOM 155 O ARG A 11 15.881 5.134 -0.716 1.00 45.30 O ATOM 156 CB ARG A 11 14.606 4.636 -3.692 1.00 71.44 C ATOM 157 CG ARG A 11 13.403 4.958 -2.821 1.00 22.04 C ATOM 158 CD ARG A 11 12.905 6.375 -3.060 1.00 63.32 C ATOM 159 NE ARG A 11 12.100 6.474 -4.275 1.00 21.15 N ATOM 160 CZ ARG A 11 11.717 7.628 -4.810 1.00 65.44 C ATOM 161 NH1 ARG A 11 12.065 8.774 -4.242 1.00 63.03 N ATOM 162 NH2 ARG A 11 10.986 7.636 -5.917 1.00 53.12 N ATOM 0 H ARG A 11 16.769 4.220 -4.807 1.00 2.53 H new ATOM 0 HA ARG A 11 15.887 6.218 -3.005 1.00 41.43 H new ATOM 0 HB2 ARG A 11 14.459 5.078 -4.678 1.00 71.44 H new ATOM 0 HB3 ARG A 11 14.664 3.557 -3.832 1.00 71.44 H new ATOM 0 HG2 ARG A 11 12.601 4.249 -3.030 1.00 22.04 H new ATOM 0 HG3 ARG A 11 13.670 4.837 -1.771 1.00 22.04 H new ATOM 0 HD2 ARG A 11 12.312 6.700 -2.205 1.00 63.32 H new ATOM 0 HD3 ARG A 11 13.757 7.051 -3.133 1.00 63.32 H new ATOM 0 HE ARG A 11 11.817 5.610 -4.738 1.00 21.15 H new ATOM 0 HH11 ARG A 11 12.628 8.771 -3.392 1.00 63.03 H new ATOM 0 HH12 ARG A 11 11.769 9.658 -4.655 1.00 63.03 H new ATOM 0 HH21 ARG A 11 10.718 6.756 -6.357 1.00 53.12 H new ATOM 0 HH22 ARG A 11 10.692 8.522 -6.328 1.00 53.12 H new ATOM 176 N GLU A 12 16.688 3.294 -1.729 1.00 62.13 N ATOM 177 CA GLU A 12 16.960 2.592 -0.480 1.00 54.22 C ATOM 178 C GLU A 12 18.086 3.273 0.293 1.00 54.03 C ATOM 179 O GLU A 12 17.938 3.590 1.473 1.00 5.24 O ATOM 180 CB GLU A 12 17.327 1.133 -0.759 1.00 11.15 C ATOM 181 CG GLU A 12 17.848 0.393 0.462 1.00 10.20 C ATOM 182 CD GLU A 12 17.647 -1.107 0.365 1.00 45.34 C ATOM 183 OE1 GLU A 12 17.398 -1.601 -0.754 1.00 73.05 O ATOM 184 OE2 GLU A 12 17.741 -1.786 1.408 1.00 33.05 O ATOM 0 H GLU A 12 16.930 2.769 -2.569 1.00 62.13 H new ATOM 0 HA GLU A 12 16.056 2.622 0.128 1.00 54.22 H new ATOM 0 HB2 GLU A 12 16.449 0.613 -1.142 1.00 11.15 H new ATOM 0 HB3 GLU A 12 18.083 1.101 -1.543 1.00 11.15 H new ATOM 0 HG2 GLU A 12 18.910 0.606 0.586 1.00 10.20 H new ATOM 0 HG3 GLU A 12 17.342 0.767 1.352 1.00 10.20 H new ATOM 191 N ILE A 13 19.209 3.493 -0.382 1.00 10.53 N ATOM 192 CA ILE A 13 20.359 4.137 0.241 1.00 64.41 C ATOM 193 C ILE A 13 19.992 5.512 0.786 1.00 12.42 C ATOM 194 O ILE A 13 20.507 5.940 1.819 1.00 41.14 O ATOM 195 CB ILE A 13 21.527 4.286 -0.752 1.00 71.35 C ATOM 196 CG1 ILE A 13 21.943 2.916 -1.294 1.00 15.40 C ATOM 197 CG2 ILE A 13 22.706 4.977 -0.084 1.00 52.22 C ATOM 198 CD1 ILE A 13 22.759 2.992 -2.565 1.00 60.31 C ATOM 0 H ILE A 13 19.347 3.235 -1.359 1.00 10.53 H new ATOM 0 HA ILE A 13 20.672 3.495 1.064 1.00 64.41 H new ATOM 0 HB ILE A 13 21.196 4.902 -1.588 1.00 71.35 H new ATOM 0 HG12 ILE A 13 22.520 2.393 -0.532 1.00 15.40 H new ATOM 0 HG13 ILE A 13 21.049 2.321 -1.481 1.00 15.40 H new ATOM 0 HG21 ILE A 13 23.523 5.075 -0.799 1.00 52.22 H new ATOM 0 HG22 ILE A 13 22.402 5.967 0.257 1.00 52.22 H new ATOM 0 HG23 ILE A 13 23.039 4.386 0.769 1.00 52.22 H new ATOM 0 HD11 ILE A 13 23.018 1.985 -2.892 1.00 60.31 H new ATOM 0 HD12 ILE A 13 22.177 3.487 -3.342 1.00 60.31 H new ATOM 0 HD13 ILE A 13 23.671 3.559 -2.379 1.00 60.31 H new ATOM 210 N ALA A 14 19.096 6.200 0.086 1.00 13.20 N ATOM 211 CA ALA A 14 18.656 7.526 0.502 1.00 54.12 C ATOM 212 C ALA A 14 17.800 7.451 1.762 1.00 24.41 C ATOM 213 O ALA A 14 17.926 8.283 2.661 1.00 52.13 O ATOM 214 CB ALA A 14 17.885 8.203 -0.622 1.00 35.22 C ATOM 0 H ALA A 14 18.661 5.861 -0.772 1.00 13.20 H new ATOM 0 HA ALA A 14 19.541 8.120 0.730 1.00 54.12 H new ATOM 0 HB1 ALA A 14 17.562 9.192 -0.298 1.00 35.22 H new ATOM 0 HB2 ALA A 14 18.528 8.300 -1.497 1.00 35.22 H new ATOM 0 HB3 ALA A 14 17.012 7.602 -0.878 1.00 35.22 H new ATOM 220 N CYS A 15 16.930 6.448 1.822 1.00 43.02 N ATOM 221 CA CYS A 15 16.053 6.264 2.971 1.00 32.14 C ATOM 222 C CYS A 15 16.837 5.758 4.179 1.00 70.13 C ATOM 223 O CYS A 15 16.597 6.179 5.309 1.00 14.13 O ATOM 224 CB CYS A 15 14.930 5.282 2.630 1.00 23.24 C ATOM 225 SG CYS A 15 13.416 6.073 1.999 1.00 42.45 S ATOM 0 H CYS A 15 16.814 5.750 1.087 1.00 43.02 H new ATOM 0 HA CYS A 15 15.617 7.231 3.222 1.00 32.14 H new ATOM 0 HB2 CYS A 15 15.295 4.574 1.885 1.00 23.24 H new ATOM 0 HB3 CYS A 15 14.682 4.707 3.522 1.00 23.24 H new ATOM 230 N GLY A 16 17.777 4.851 3.929 1.00 31.04 N ATOM 231 CA GLY A 16 18.582 4.302 5.005 1.00 42.42 C ATOM 232 C GLY A 16 19.259 5.379 5.829 1.00 4.14 C ATOM 233 O GLY A 16 19.294 5.299 7.057 1.00 52.21 O ATOM 0 H GLY A 16 17.995 4.487 3.001 1.00 31.04 H new ATOM 0 HA2 GLY A 16 17.951 3.695 5.654 1.00 42.42 H new ATOM 0 HA3 GLY A 16 19.339 3.639 4.586 1.00 42.42 H new ATOM 237 N GLN A 17 19.800 6.387 5.153 1.00 4.53 N ATOM 238 CA GLN A 17 20.482 7.483 5.832 1.00 0.13 C ATOM 239 C GLN A 17 19.500 8.305 6.661 1.00 23.32 C ATOM 240 O GLN A 17 19.684 8.481 7.866 1.00 45.41 O ATOM 241 CB GLN A 17 21.186 8.382 4.815 1.00 50.44 C ATOM 242 CG GLN A 17 22.364 7.714 4.124 1.00 1.15 C ATOM 243 CD GLN A 17 23.382 8.713 3.609 1.00 75.32 C ATOM 244 OE1 GLN A 17 23.252 9.917 3.828 1.00 41.53 O ATOM 245 NE2 GLN A 17 24.402 8.216 2.919 1.00 0.15 N ATOM 0 H GLN A 17 19.780 6.468 4.136 1.00 4.53 H new ATOM 0 HA GLN A 17 21.226 7.054 6.503 1.00 0.13 H new ATOM 0 HB2 GLN A 17 20.465 8.698 4.061 1.00 50.44 H new ATOM 0 HB3 GLN A 17 21.535 9.283 5.319 1.00 50.44 H new ATOM 0 HG2 GLN A 17 22.850 7.032 4.822 1.00 1.15 H new ATOM 0 HG3 GLN A 17 21.999 7.112 3.292 1.00 1.15 H new ATOM 0 HE21 GLN A 17 24.470 7.210 2.762 1.00 0.15 H new ATOM 0 HE22 GLN A 17 25.118 8.840 2.546 1.00 0.15 H new ATOM 254 N CYS A 18 18.457 8.805 6.009 1.00 53.45 N ATOM 255 CA CYS A 18 17.446 9.609 6.684 1.00 15.31 C ATOM 256 C CYS A 18 16.827 8.840 7.848 1.00 62.01 C ATOM 257 O CYS A 18 16.433 9.428 8.855 1.00 4.50 O ATOM 258 CB CYS A 18 16.354 10.028 5.697 1.00 34.35 C ATOM 259 SG CYS A 18 16.685 11.604 4.846 1.00 61.41 S ATOM 0 H CYS A 18 18.289 8.667 5.012 1.00 53.45 H new ATOM 0 HA CYS A 18 17.932 10.502 7.078 1.00 15.31 H new ATOM 0 HB2 CYS A 18 16.233 9.243 4.951 1.00 34.35 H new ATOM 0 HB3 CYS A 18 15.407 10.108 6.232 1.00 34.35 H new ATOM 264 N ARG A 19 16.746 7.522 7.702 1.00 72.43 N ATOM 265 CA ARG A 19 16.175 6.672 8.740 1.00 70.55 C ATOM 266 C ARG A 19 16.896 6.877 10.068 1.00 2.24 C ATOM 267 O ARG A 19 16.278 6.850 11.132 1.00 14.55 O ATOM 268 CB ARG A 19 16.255 5.201 8.326 1.00 44.04 C ATOM 269 CG ARG A 19 15.733 4.241 9.382 1.00 1.43 C ATOM 270 CD ARG A 19 16.084 2.800 9.048 1.00 5.13 C ATOM 271 NE ARG A 19 15.011 1.878 9.408 1.00 71.40 N ATOM 272 CZ ARG A 19 14.687 1.579 10.661 1.00 3.33 C ATOM 273 NH1 ARG A 19 15.351 2.128 11.669 1.00 13.44 N ATOM 274 NH2 ARG A 19 13.698 0.731 10.908 1.00 33.43 N ATOM 0 H ARG A 19 17.068 7.019 6.875 1.00 72.43 H new ATOM 0 HA ARG A 19 15.129 6.950 8.867 1.00 70.55 H new ATOM 0 HB2 ARG A 19 15.687 5.060 7.407 1.00 44.04 H new ATOM 0 HB3 ARG A 19 17.292 4.952 8.101 1.00 44.04 H new ATOM 0 HG2 ARG A 19 16.153 4.503 10.353 1.00 1.43 H new ATOM 0 HG3 ARG A 19 14.651 4.343 9.465 1.00 1.43 H new ATOM 0 HD2 ARG A 19 16.292 2.715 7.981 1.00 5.13 H new ATOM 0 HD3 ARG A 19 16.996 2.518 9.574 1.00 5.13 H new ATOM 0 HE ARG A 19 14.481 1.439 8.655 1.00 71.40 H new ATOM 0 HH11 ARG A 19 16.112 2.781 11.483 1.00 13.44 H new ATOM 0 HH12 ARG A 19 15.101 1.897 12.630 1.00 13.44 H new ATOM 0 HH21 ARG A 19 13.185 0.307 10.135 1.00 33.43 H new ATOM 0 HH22 ARG A 19 13.451 0.503 11.871 1.00 33.43 H new ATOM 288 N ASP A 20 18.207 7.082 9.999 1.00 71.44 N ATOM 289 CA ASP A 20 19.013 7.292 11.196 1.00 53.33 C ATOM 290 C ASP A 20 18.928 8.743 11.659 1.00 0.13 C ATOM 291 O ASP A 20 18.818 9.019 12.854 1.00 2.31 O ATOM 292 CB ASP A 20 20.470 6.914 10.928 1.00 22.54 C ATOM 293 CG ASP A 20 20.738 5.440 11.165 1.00 43.21 C ATOM 294 OD1 ASP A 20 20.383 4.625 10.289 1.00 73.14 O ATOM 295 OD2 ASP A 20 21.303 5.102 12.227 1.00 52.44 O ATOM 0 H ASP A 20 18.734 7.107 9.126 1.00 71.44 H new ATOM 0 HA ASP A 20 18.620 6.653 11.987 1.00 53.33 H new ATOM 0 HB2 ASP A 20 20.724 7.166 9.898 1.00 22.54 H new ATOM 0 HB3 ASP A 20 21.120 7.507 11.571 1.00 22.54 H new ATOM 300 N LYS A 21 18.981 9.667 10.706 1.00 11.53 N ATOM 301 CA LYS A 21 18.910 11.091 11.015 1.00 21.33 C ATOM 302 C LYS A 21 17.576 11.440 11.666 1.00 55.52 C ATOM 303 O LYS A 21 17.532 11.915 12.801 1.00 43.31 O ATOM 304 CB LYS A 21 19.102 11.920 9.743 1.00 25.15 C ATOM 305 CG LYS A 21 20.558 12.206 9.418 1.00 23.22 C ATOM 306 CD LYS A 21 21.160 13.207 10.389 1.00 3.53 C ATOM 307 CE LYS A 21 20.692 14.624 10.091 1.00 31.51 C ATOM 308 NZ LYS A 21 21.285 15.614 11.032 1.00 62.30 N ATOM 0 H LYS A 21 19.073 9.456 9.712 1.00 11.53 H new ATOM 0 HA LYS A 21 19.709 11.325 11.718 1.00 21.33 H new ATOM 0 HB2 LYS A 21 18.648 11.393 8.904 1.00 25.15 H new ATOM 0 HB3 LYS A 21 18.570 12.865 9.852 1.00 25.15 H new ATOM 0 HG2 LYS A 21 21.128 11.278 9.451 1.00 23.22 H new ATOM 0 HG3 LYS A 21 20.636 12.592 8.402 1.00 23.22 H new ATOM 0 HD2 LYS A 21 20.883 12.938 11.408 1.00 3.53 H new ATOM 0 HD3 LYS A 21 22.248 13.162 10.332 1.00 3.53 H new ATOM 0 HE2 LYS A 21 20.962 14.888 9.069 1.00 31.51 H new ATOM 0 HE3 LYS A 21 19.605 14.668 10.155 1.00 31.51 H new ATOM 0 HZ1 LYS A 21 20.941 16.567 10.796 1.00 62.30 H new ATOM 0 HZ2 LYS A 21 21.007 15.377 12.006 1.00 62.30 H new ATOM 0 HZ3 LYS A 21 22.322 15.590 10.953 1.00 62.30 H new ATOM 322 N VAL A 22 16.488 11.201 10.940 1.00 12.41 N ATOM 323 CA VAL A 22 15.152 11.489 11.448 1.00 74.22 C ATOM 324 C VAL A 22 14.919 10.814 12.795 1.00 11.41 C ATOM 325 O VAL A 22 14.119 11.282 13.606 1.00 21.32 O ATOM 326 CB VAL A 22 14.064 11.026 10.460 1.00 43.22 C ATOM 327 CG1 VAL A 22 12.684 11.425 10.959 1.00 20.04 C ATOM 328 CG2 VAL A 22 14.325 11.599 9.075 1.00 60.22 C ATOM 0 H VAL A 22 16.506 10.809 9.999 1.00 12.41 H new ATOM 0 HA VAL A 22 15.086 12.570 11.570 1.00 74.22 H new ATOM 0 HB VAL A 22 14.099 9.939 10.392 1.00 43.22 H new ATOM 0 HG11 VAL A 22 11.929 11.089 10.248 1.00 20.04 H new ATOM 0 HG12 VAL A 22 12.500 10.963 11.929 1.00 20.04 H new ATOM 0 HG13 VAL A 22 12.632 12.509 11.058 1.00 20.04 H new ATOM 0 HG21 VAL A 22 13.547 11.262 8.389 1.00 60.22 H new ATOM 0 HG22 VAL A 22 14.318 12.688 9.125 1.00 60.22 H new ATOM 0 HG23 VAL A 22 15.297 11.258 8.717 1.00 60.22 H new ATOM 338 N LYS A 23 15.623 9.712 13.028 1.00 4.33 N ATOM 339 CA LYS A 23 15.496 8.972 14.278 1.00 2.53 C ATOM 340 C LYS A 23 14.057 8.517 14.497 1.00 11.52 C ATOM 341 O LYS A 23 13.478 8.743 15.560 1.00 12.25 O ATOM 342 CB LYS A 23 15.954 9.837 15.455 1.00 14.03 C ATOM 343 CG LYS A 23 17.461 9.869 15.637 1.00 63.21 C ATOM 344 CD LYS A 23 17.988 8.542 16.156 1.00 25.41 C ATOM 345 CE LYS A 23 19.487 8.411 15.932 1.00 42.04 C ATOM 346 NZ LYS A 23 20.231 9.590 16.455 1.00 42.23 N ATOM 0 H LYS A 23 16.288 9.311 12.367 1.00 4.33 H new ATOM 0 HA LYS A 23 16.132 8.089 14.215 1.00 2.53 H new ATOM 0 HB2 LYS A 23 15.593 10.855 15.309 1.00 14.03 H new ATOM 0 HB3 LYS A 23 15.494 9.464 16.370 1.00 14.03 H new ATOM 0 HG2 LYS A 23 17.938 10.104 14.686 1.00 63.21 H new ATOM 0 HG3 LYS A 23 17.728 10.665 16.333 1.00 63.21 H new ATOM 0 HD2 LYS A 23 17.769 8.454 17.220 1.00 25.41 H new ATOM 0 HD3 LYS A 23 17.471 7.723 15.655 1.00 25.41 H new ATOM 0 HE2 LYS A 23 19.850 7.507 16.421 1.00 42.04 H new ATOM 0 HE3 LYS A 23 19.687 8.299 14.866 1.00 42.04 H new ATOM 0 HZ1 LYS A 23 21.251 9.385 16.455 1.00 42.23 H new ATOM 0 HZ2 LYS A 23 20.043 10.415 15.850 1.00 42.23 H new ATOM 0 HZ3 LYS A 23 19.919 9.794 17.426 1.00 42.23 H new ATOM 360 N THR A 24 13.484 7.874 13.485 1.00 71.31 N ATOM 361 CA THR A 24 12.113 7.387 13.567 1.00 73.30 C ATOM 362 C THR A 24 12.005 5.958 13.048 1.00 71.53 C ATOM 363 O THR A 24 12.245 5.696 11.869 1.00 75.51 O ATOM 364 CB THR A 24 11.149 8.285 12.769 1.00 72.21 C ATOM 365 OG1 THR A 24 11.177 9.618 13.290 1.00 42.31 O ATOM 366 CG2 THR A 24 9.729 7.742 12.828 1.00 20.23 C ATOM 0 H THR A 24 13.949 7.678 12.598 1.00 71.31 H new ATOM 0 HA THR A 24 11.832 7.410 14.620 1.00 73.30 H new ATOM 0 HB THR A 24 11.474 8.295 11.729 1.00 72.21 H new ATOM 0 HG1 THR A 24 10.563 10.183 12.776 1.00 42.31 H new ATOM 0 HG21 THR A 24 9.067 8.393 12.257 1.00 20.23 H new ATOM 0 HG22 THR A 24 9.705 6.738 12.404 1.00 20.23 H new ATOM 0 HG23 THR A 24 9.396 7.705 13.865 1.00 20.23 H new ATOM 374 N ASP A 25 11.643 5.037 13.934 1.00 34.12 N ATOM 375 CA ASP A 25 11.501 3.633 13.564 1.00 1.34 C ATOM 376 C ASP A 25 10.392 3.452 12.533 1.00 41.33 C ATOM 377 O ASP A 25 9.245 3.830 12.767 1.00 70.03 O ATOM 378 CB ASP A 25 11.206 2.785 14.802 1.00 25.14 C ATOM 379 CG ASP A 25 12.286 2.909 15.860 1.00 70.14 C ATOM 380 OD1 ASP A 25 13.471 2.707 15.523 1.00 22.32 O ATOM 381 OD2 ASP A 25 11.945 3.207 17.024 1.00 44.33 O ATOM 0 H ASP A 25 11.442 5.237 14.914 1.00 34.12 H new ATOM 0 HA ASP A 25 12.441 3.303 13.122 1.00 1.34 H new ATOM 0 HB2 ASP A 25 10.249 3.088 15.227 1.00 25.14 H new ATOM 0 HB3 ASP A 25 11.108 1.740 14.508 1.00 25.14 H new ATOM 386 N GLY A 26 10.744 2.872 11.389 1.00 55.31 N ATOM 387 CA GLY A 26 9.767 2.653 10.338 1.00 62.50 C ATOM 388 C GLY A 26 9.855 3.692 9.238 1.00 11.35 C ATOM 389 O GLY A 26 9.293 3.512 8.158 1.00 41.02 O ATOM 0 H GLY A 26 11.687 2.550 11.172 1.00 55.31 H new ATOM 0 HA2 GLY A 26 9.915 1.662 9.910 1.00 62.50 H new ATOM 0 HA3 GLY A 26 8.766 2.668 10.768 1.00 62.50 H new ATOM 393 N TYR A 27 10.560 4.784 9.514 1.00 73.01 N ATOM 394 CA TYR A 27 10.715 5.859 8.541 1.00 64.20 C ATOM 395 C TYR A 27 11.222 5.318 7.208 1.00 63.43 C ATOM 396 O TYR A 27 10.703 5.663 6.146 1.00 2.41 O ATOM 397 CB TYR A 27 11.680 6.921 9.073 1.00 74.43 C ATOM 398 CG TYR A 27 11.706 8.185 8.243 1.00 35.44 C ATOM 399 CD1 TYR A 27 10.740 9.169 8.412 1.00 42.54 C ATOM 400 CD2 TYR A 27 12.696 8.394 7.292 1.00 5.31 C ATOM 401 CE1 TYR A 27 10.760 10.325 7.655 1.00 13.45 C ATOM 402 CE2 TYR A 27 12.725 9.548 6.533 1.00 72.15 C ATOM 403 CZ TYR A 27 11.754 10.510 6.718 1.00 40.15 C ATOM 404 OH TYR A 27 11.778 11.661 5.963 1.00 32.13 O ATOM 0 H TYR A 27 11.033 4.948 10.403 1.00 73.01 H new ATOM 0 HA TYR A 27 9.737 6.313 8.380 1.00 64.20 H new ATOM 0 HB2 TYR A 27 11.401 7.174 10.096 1.00 74.43 H new ATOM 0 HB3 TYR A 27 12.685 6.500 9.111 1.00 74.43 H new ATOM 0 HD1 TYR A 27 9.961 9.028 9.147 1.00 42.54 H new ATOM 0 HD2 TYR A 27 13.456 7.642 7.143 1.00 5.31 H new ATOM 0 HE1 TYR A 27 10.001 11.080 7.797 1.00 13.45 H new ATOM 0 HE2 TYR A 27 13.503 9.696 5.799 1.00 72.15 H new ATOM 0 HH TYR A 27 12.538 12.216 6.237 1.00 32.13 H new ATOM 414 N PHE A 28 12.240 4.465 7.271 1.00 50.30 N ATOM 415 CA PHE A 28 12.819 3.875 6.070 1.00 52.13 C ATOM 416 C PHE A 28 11.744 3.201 5.223 1.00 75.42 C ATOM 417 O PHE A 28 11.701 3.370 4.004 1.00 13.10 O ATOM 418 CB PHE A 28 13.900 2.860 6.445 1.00 61.42 C ATOM 419 CG PHE A 28 14.409 2.066 5.275 1.00 11.24 C ATOM 420 CD1 PHE A 28 13.784 0.890 4.895 1.00 72.22 C ATOM 421 CD2 PHE A 28 15.513 2.497 4.557 1.00 31.31 C ATOM 422 CE1 PHE A 28 14.249 0.157 3.819 1.00 43.51 C ATOM 423 CE2 PHE A 28 15.983 1.769 3.480 1.00 34.12 C ATOM 424 CZ PHE A 28 15.351 0.597 3.111 1.00 12.24 C ATOM 0 H PHE A 28 12.681 4.167 8.141 1.00 50.30 H new ATOM 0 HA PHE A 28 13.270 4.675 5.483 1.00 52.13 H new ATOM 0 HB2 PHE A 28 14.735 3.385 6.908 1.00 61.42 H new ATOM 0 HB3 PHE A 28 13.500 2.175 7.193 1.00 61.42 H new ATOM 0 HD1 PHE A 28 12.923 0.541 5.446 1.00 72.22 H new ATOM 0 HD2 PHE A 28 16.012 3.412 4.842 1.00 31.31 H new ATOM 0 HE1 PHE A 28 13.752 -0.758 3.532 1.00 43.51 H new ATOM 0 HE2 PHE A 28 16.844 2.116 2.927 1.00 34.12 H new ATOM 0 HZ PHE A 28 15.718 0.026 2.271 1.00 12.24 H new ATOM 434 N TYR A 29 10.878 2.435 5.877 1.00 15.13 N ATOM 435 CA TYR A 29 9.804 1.732 5.185 1.00 32.04 C ATOM 436 C TYR A 29 8.691 2.696 4.786 1.00 74.44 C ATOM 437 O TYR A 29 7.936 2.434 3.850 1.00 53.22 O ATOM 438 CB TYR A 29 9.238 0.622 6.073 1.00 63.45 C ATOM 439 CG TYR A 29 8.300 -0.315 5.346 1.00 63.53 C ATOM 440 CD1 TYR A 29 8.787 -1.414 4.648 1.00 34.23 C ATOM 441 CD2 TYR A 29 6.927 -0.102 5.357 1.00 22.44 C ATOM 442 CE1 TYR A 29 7.933 -2.272 3.982 1.00 23.43 C ATOM 443 CE2 TYR A 29 6.066 -0.956 4.695 1.00 22.25 C ATOM 444 CZ TYR A 29 6.574 -2.039 4.009 1.00 60.40 C ATOM 445 OH TYR A 29 5.721 -2.893 3.348 1.00 14.20 O ATOM 0 H TYR A 29 10.899 2.285 6.886 1.00 15.13 H new ATOM 0 HA TYR A 29 10.218 1.289 4.280 1.00 32.04 H new ATOM 0 HB2 TYR A 29 10.064 0.045 6.490 1.00 63.45 H new ATOM 0 HB3 TYR A 29 8.709 1.074 6.912 1.00 63.45 H new ATOM 0 HD1 TYR A 29 9.851 -1.600 4.626 1.00 34.23 H new ATOM 0 HD2 TYR A 29 6.526 0.746 5.892 1.00 22.44 H new ATOM 0 HE1 TYR A 29 8.328 -3.121 3.443 1.00 23.43 H new ATOM 0 HE2 TYR A 29 5.001 -0.776 4.715 1.00 22.25 H new ATOM 0 HH TYR A 29 4.797 -2.589 3.467 1.00 14.20 H new ATOM 455 N GLU A 30 8.597 3.811 5.503 1.00 52.25 N ATOM 456 CA GLU A 30 7.576 4.814 5.223 1.00 1.40 C ATOM 457 C GLU A 30 7.916 5.599 3.959 1.00 73.42 C ATOM 458 O GLU A 30 7.108 5.687 3.033 1.00 21.14 O ATOM 459 CB GLU A 30 7.433 5.772 6.408 1.00 50.34 C ATOM 460 CG GLU A 30 6.281 6.752 6.262 1.00 13.03 C ATOM 461 CD GLU A 30 4.935 6.117 6.552 1.00 73.43 C ATOM 462 OE1 GLU A 30 4.761 5.572 7.662 1.00 65.22 O ATOM 463 OE2 GLU A 30 4.054 6.165 5.667 1.00 22.22 O ATOM 0 H GLU A 30 9.214 4.043 6.281 1.00 52.25 H new ATOM 0 HA GLU A 30 6.629 4.297 5.065 1.00 1.40 H new ATOM 0 HB2 GLU A 30 7.291 5.191 7.319 1.00 50.34 H new ATOM 0 HB3 GLU A 30 8.361 6.331 6.527 1.00 50.34 H new ATOM 0 HG2 GLU A 30 6.436 7.592 6.939 1.00 13.03 H new ATOM 0 HG3 GLU A 30 6.278 7.155 5.249 1.00 13.03 H new ATOM 470 N CYS A 31 9.116 6.167 3.927 1.00 3.21 N ATOM 471 CA CYS A 31 9.564 6.945 2.779 1.00 44.35 C ATOM 472 C CYS A 31 9.653 6.071 1.531 1.00 55.44 C ATOM 473 O CYS A 31 9.505 6.556 0.408 1.00 31.11 O ATOM 474 CB CYS A 31 10.926 7.581 3.067 1.00 52.05 C ATOM 475 SG CYS A 31 12.218 6.388 3.542 1.00 11.10 S ATOM 0 H CYS A 31 9.797 6.103 4.684 1.00 3.21 H new ATOM 0 HA CYS A 31 8.833 7.733 2.599 1.00 44.35 H new ATOM 0 HB2 CYS A 31 11.256 8.124 2.181 1.00 52.05 H new ATOM 0 HB3 CYS A 31 10.811 8.314 3.866 1.00 52.05 H new ATOM 480 N CYS A 32 9.894 4.781 1.735 1.00 70.23 N ATOM 481 CA CYS A 32 10.002 3.838 0.628 1.00 43.21 C ATOM 482 C CYS A 32 8.692 3.760 -0.150 1.00 33.41 C ATOM 483 O CYS A 32 8.675 3.392 -1.325 1.00 74.41 O ATOM 484 CB CYS A 32 10.384 2.451 1.148 1.00 75.43 C ATOM 485 SG CYS A 32 12.178 2.139 1.188 1.00 71.35 S ATOM 0 H CYS A 32 10.018 4.364 2.657 1.00 70.23 H new ATOM 0 HA CYS A 32 10.782 4.193 -0.045 1.00 43.21 H new ATOM 0 HB2 CYS A 32 9.982 2.329 2.154 1.00 75.43 H new ATOM 0 HB3 CYS A 32 9.909 1.696 0.521 1.00 75.43 H new ATOM 490 N THR A 33 7.594 4.109 0.514 1.00 20.41 N ATOM 491 CA THR A 33 6.279 4.077 -0.113 1.00 51.12 C ATOM 492 C THR A 33 5.529 5.384 0.116 1.00 40.41 C ATOM 493 O THR A 33 4.305 5.437 0.000 1.00 13.24 O ATOM 494 CB THR A 33 5.429 2.910 0.423 1.00 74.12 C ATOM 495 OG1 THR A 33 5.059 3.158 1.784 1.00 61.41 O ATOM 496 CG2 THR A 33 6.192 1.597 0.330 1.00 53.20 C ATOM 0 H THR A 33 7.590 4.417 1.486 1.00 20.41 H new ATOM 0 HA THR A 33 6.442 3.937 -1.182 1.00 51.12 H new ATOM 0 HB THR A 33 4.530 2.833 -0.189 1.00 74.12 H new ATOM 0 HG1 THR A 33 4.517 2.412 2.117 1.00 61.41 H new ATOM 0 HG21 THR A 33 5.571 0.788 0.714 1.00 53.20 H new ATOM 0 HG22 THR A 33 6.446 1.397 -0.711 1.00 53.20 H new ATOM 0 HG23 THR A 33 7.106 1.665 0.920 1.00 53.20 H new ATOM 504 N SER A 34 6.271 6.438 0.441 1.00 44.04 N ATOM 505 CA SER A 34 5.676 7.746 0.689 1.00 34.51 C ATOM 506 C SER A 34 6.452 8.842 -0.033 1.00 41.41 C ATOM 507 O SER A 34 7.537 9.235 0.396 1.00 41.51 O ATOM 508 CB SER A 34 5.638 8.035 2.191 1.00 44.52 C ATOM 509 OG SER A 34 4.771 7.138 2.862 1.00 11.31 O ATOM 0 H SER A 34 7.286 6.411 0.539 1.00 44.04 H new ATOM 0 HA SER A 34 4.657 7.734 0.303 1.00 34.51 H new ATOM 0 HB2 SER A 34 6.643 7.953 2.606 1.00 44.52 H new ATOM 0 HB3 SER A 34 5.307 9.060 2.359 1.00 44.52 H new ATOM 0 HG SER A 34 5.277 6.352 3.157 1.00 11.31 H new ATOM 515 N ASP A 35 5.888 9.332 -1.132 1.00 3.13 N ATOM 516 CA ASP A 35 6.526 10.385 -1.914 1.00 71.53 C ATOM 517 C ASP A 35 6.598 11.685 -1.120 1.00 34.21 C ATOM 518 O ASP A 35 7.541 12.462 -1.266 1.00 23.34 O ATOM 519 CB ASP A 35 5.763 10.612 -3.220 1.00 70.33 C ATOM 520 CG ASP A 35 4.378 11.183 -2.990 1.00 11.42 C ATOM 521 OD1 ASP A 35 3.617 10.594 -2.194 1.00 22.32 O ATOM 522 OD2 ASP A 35 4.055 12.221 -3.605 1.00 10.03 O ATOM 0 H ASP A 35 4.991 9.017 -1.501 1.00 3.13 H new ATOM 0 HA ASP A 35 7.542 10.066 -2.146 1.00 71.53 H new ATOM 0 HB2 ASP A 35 6.331 11.291 -3.856 1.00 70.33 H new ATOM 0 HB3 ASP A 35 5.679 9.667 -3.757 1.00 70.33 H new ATOM 527 N SER A 36 5.593 11.915 -0.280 1.00 44.52 N ATOM 528 CA SER A 36 5.540 13.124 0.534 1.00 51.11 C ATOM 529 C SER A 36 6.634 13.112 1.597 1.00 45.13 C ATOM 530 O SER A 36 7.408 14.062 1.720 1.00 40.51 O ATOM 531 CB SER A 36 4.169 13.256 1.199 1.00 13.04 C ATOM 532 OG SER A 36 3.125 13.071 0.258 1.00 3.44 O ATOM 0 H SER A 36 4.806 11.281 -0.146 1.00 44.52 H new ATOM 0 HA SER A 36 5.703 13.980 -0.120 1.00 51.11 H new ATOM 0 HB2 SER A 36 4.077 12.521 1.998 1.00 13.04 H new ATOM 0 HB3 SER A 36 4.078 14.240 1.659 1.00 13.04 H new ATOM 0 HG SER A 36 2.259 13.159 0.709 1.00 3.44 H new ATOM 538 N THR A 37 6.694 12.028 2.364 1.00 51.00 N ATOM 539 CA THR A 37 7.692 11.891 3.417 1.00 33.13 C ATOM 540 C THR A 37 9.101 12.075 2.867 1.00 62.32 C ATOM 541 O THR A 37 10.016 12.466 3.592 1.00 12.12 O ATOM 542 CB THR A 37 7.597 10.516 4.105 1.00 12.15 C ATOM 543 OG1 THR A 37 6.269 10.305 4.597 1.00 75.10 O ATOM 544 CG2 THR A 37 8.590 10.416 5.254 1.00 73.03 C ATOM 0 H THR A 37 6.063 11.232 2.275 1.00 51.00 H new ATOM 0 HA THR A 37 7.487 12.671 4.150 1.00 33.13 H new ATOM 0 HB THR A 37 7.838 9.749 3.369 1.00 12.15 H new ATOM 0 HG1 THR A 37 6.217 9.428 5.031 1.00 75.10 H new ATOM 0 HG21 THR A 37 8.505 9.437 5.725 1.00 73.03 H new ATOM 0 HG22 THR A 37 9.602 10.548 4.872 1.00 73.03 H new ATOM 0 HG23 THR A 37 8.375 11.192 5.989 1.00 73.03 H new ATOM 552 N PHE A 38 9.270 11.791 1.580 1.00 64.43 N ATOM 553 CA PHE A 38 10.570 11.925 0.932 1.00 71.54 C ATOM 554 C PHE A 38 10.963 13.393 0.800 1.00 62.10 C ATOM 555 O PHE A 38 12.144 13.738 0.848 1.00 40.34 O ATOM 556 CB PHE A 38 10.545 11.266 -0.449 1.00 62.22 C ATOM 557 CG PHE A 38 11.899 10.825 -0.927 1.00 60.14 C ATOM 558 CD1 PHE A 38 12.482 9.671 -0.429 1.00 44.13 C ATOM 559 CD2 PHE A 38 12.589 11.565 -1.875 1.00 34.34 C ATOM 560 CE1 PHE A 38 13.728 9.262 -0.867 1.00 40.35 C ATOM 561 CE2 PHE A 38 13.834 11.161 -2.317 1.00 21.33 C ATOM 562 CZ PHE A 38 14.405 10.009 -1.812 1.00 21.23 C ATOM 0 H PHE A 38 8.524 11.467 0.965 1.00 64.43 H new ATOM 0 HA PHE A 38 11.312 11.423 1.554 1.00 71.54 H new ATOM 0 HB2 PHE A 38 9.880 10.403 -0.419 1.00 62.22 H new ATOM 0 HB3 PHE A 38 10.125 11.967 -1.170 1.00 62.22 H new ATOM 0 HD1 PHE A 38 11.957 9.084 0.310 1.00 44.13 H new ATOM 0 HD2 PHE A 38 12.148 12.467 -2.272 1.00 34.34 H new ATOM 0 HE1 PHE A 38 14.171 8.360 -0.471 1.00 40.35 H new ATOM 0 HE2 PHE A 38 14.361 11.746 -3.057 1.00 21.33 H new ATOM 0 HZ PHE A 38 15.379 9.693 -2.155 1.00 21.23 H new ATOM 572 N LYS A 39 9.965 14.254 0.634 1.00 70.15 N ATOM 573 CA LYS A 39 10.204 15.686 0.495 1.00 32.34 C ATOM 574 C LYS A 39 11.074 16.205 1.636 1.00 73.31 C ATOM 575 O LYS A 39 12.109 16.831 1.406 1.00 34.30 O ATOM 576 CB LYS A 39 8.875 16.445 0.467 1.00 63.20 C ATOM 577 CG LYS A 39 7.973 16.048 -0.689 1.00 10.52 C ATOM 578 CD LYS A 39 7.011 17.166 -1.054 1.00 15.35 C ATOM 579 CE LYS A 39 7.701 18.255 -1.861 1.00 10.04 C ATOM 580 NZ LYS A 39 7.770 17.913 -3.308 1.00 60.13 N ATOM 0 H LYS A 39 8.982 13.985 0.592 1.00 70.15 H new ATOM 0 HA LYS A 39 10.730 15.852 -0.445 1.00 32.34 H new ATOM 0 HB2 LYS A 39 8.347 16.272 1.405 1.00 63.20 H new ATOM 0 HB3 LYS A 39 9.078 17.514 0.408 1.00 63.20 H new ATOM 0 HG2 LYS A 39 8.582 15.793 -1.556 1.00 10.52 H new ATOM 0 HG3 LYS A 39 7.409 15.154 -0.422 1.00 10.52 H new ATOM 0 HD2 LYS A 39 6.179 16.758 -1.628 1.00 15.35 H new ATOM 0 HD3 LYS A 39 6.590 17.597 -0.145 1.00 15.35 H new ATOM 0 HE2 LYS A 39 7.164 19.195 -1.735 1.00 10.04 H new ATOM 0 HE3 LYS A 39 8.709 18.409 -1.476 1.00 10.04 H new ATOM 0 HZ1 LYS A 39 8.247 18.680 -3.824 1.00 60.13 H new ATOM 0 HZ2 LYS A 39 8.304 17.029 -3.431 1.00 60.13 H new ATOM 0 HZ3 LYS A 39 6.807 17.791 -3.682 1.00 60.13 H new ATOM 594 N LYS A 40 10.648 15.940 2.866 1.00 21.54 N ATOM 595 CA LYS A 40 11.389 16.377 4.044 1.00 71.14 C ATOM 596 C LYS A 40 12.794 15.783 4.054 1.00 51.31 C ATOM 597 O LYS A 40 13.780 16.499 4.232 1.00 61.02 O ATOM 598 CB LYS A 40 10.644 15.975 5.319 1.00 64.43 C ATOM 599 CG LYS A 40 9.565 16.961 5.730 1.00 70.13 C ATOM 600 CD LYS A 40 8.259 16.695 5.000 1.00 62.34 C ATOM 601 CE LYS A 40 7.277 17.842 5.178 1.00 41.54 C ATOM 602 NZ LYS A 40 6.533 17.741 6.464 1.00 41.53 N ATOM 0 H LYS A 40 9.793 15.424 3.074 1.00 21.54 H new ATOM 0 HA LYS A 40 11.473 17.463 4.007 1.00 71.14 H new ATOM 0 HB2 LYS A 40 10.191 14.995 5.171 1.00 64.43 H new ATOM 0 HB3 LYS A 40 11.362 15.875 6.133 1.00 64.43 H new ATOM 0 HG2 LYS A 40 9.401 16.895 6.806 1.00 70.13 H new ATOM 0 HG3 LYS A 40 9.900 17.977 5.520 1.00 70.13 H new ATOM 0 HD2 LYS A 40 8.458 16.547 3.939 1.00 62.34 H new ATOM 0 HD3 LYS A 40 7.814 15.773 5.373 1.00 62.34 H new ATOM 0 HE2 LYS A 40 7.815 18.789 5.143 1.00 41.54 H new ATOM 0 HE3 LYS A 40 6.570 17.846 4.349 1.00 41.54 H new ATOM 0 HZ1 LYS A 40 5.874 18.541 6.548 1.00 41.53 H new ATOM 0 HZ2 LYS A 40 5.999 16.849 6.487 1.00 41.53 H new ATOM 0 HZ3 LYS A 40 7.206 17.762 7.257 1.00 41.53 H new ATOM 616 N CYS A 41 12.878 14.471 3.861 1.00 44.34 N ATOM 617 CA CYS A 41 14.162 13.781 3.846 1.00 5.15 C ATOM 618 C CYS A 41 15.106 14.408 2.824 1.00 10.43 C ATOM 619 O CYS A 41 16.298 14.572 3.084 1.00 32.51 O ATOM 620 CB CYS A 41 13.964 12.297 3.530 1.00 1.35 C ATOM 621 SG CYS A 41 15.515 11.380 3.266 1.00 63.44 S ATOM 0 H CYS A 41 12.072 13.864 3.713 1.00 44.34 H new ATOM 0 HA CYS A 41 14.609 13.879 4.835 1.00 5.15 H new ATOM 0 HB2 CYS A 41 13.415 11.832 4.349 1.00 1.35 H new ATOM 0 HB3 CYS A 41 13.344 12.206 2.638 1.00 1.35 H new ATOM 626 N GLN A 42 14.563 14.758 1.662 1.00 21.35 N ATOM 627 CA GLN A 42 15.357 15.367 0.601 1.00 33.55 C ATOM 628 C GLN A 42 16.052 16.630 1.098 1.00 31.22 C ATOM 629 O GLN A 42 17.161 16.950 0.669 1.00 75.31 O ATOM 630 CB GLN A 42 14.471 15.697 -0.601 1.00 71.11 C ATOM 631 CG GLN A 42 14.201 14.504 -1.504 1.00 62.00 C ATOM 632 CD GLN A 42 13.417 14.878 -2.747 1.00 24.04 C ATOM 633 OE1 GLN A 42 12.489 15.685 -2.690 1.00 20.15 O ATOM 634 NE2 GLN A 42 13.788 14.292 -3.879 1.00 52.02 N ATOM 0 H GLN A 42 13.578 14.630 1.432 1.00 21.35 H new ATOM 0 HA GLN A 42 16.120 14.651 0.295 1.00 33.55 H new ATOM 0 HB2 GLN A 42 13.521 16.094 -0.243 1.00 71.11 H new ATOM 0 HB3 GLN A 42 14.945 16.485 -1.186 1.00 71.11 H new ATOM 0 HG2 GLN A 42 15.149 14.054 -1.799 1.00 62.00 H new ATOM 0 HG3 GLN A 42 13.650 13.748 -0.945 1.00 62.00 H new ATOM 0 HE21 GLN A 42 14.563 13.629 -3.880 1.00 52.02 H new ATOM 0 HE22 GLN A 42 13.298 14.505 -4.748 1.00 52.02 H new ATOM 643 N ASP A 43 15.393 17.344 2.004 1.00 4.03 N ATOM 644 CA ASP A 43 15.949 18.573 2.560 1.00 34.43 C ATOM 645 C ASP A 43 17.119 18.268 3.490 1.00 44.05 C ATOM 646 O ASP A 43 18.126 18.978 3.491 1.00 13.42 O ATOM 647 CB ASP A 43 14.869 19.348 3.317 1.00 43.51 C ATOM 648 CG ASP A 43 15.398 20.633 3.924 1.00 20.13 C ATOM 649 OD1 ASP A 43 16.319 21.235 3.332 1.00 32.54 O ATOM 650 OD2 ASP A 43 14.890 21.037 4.991 1.00 5.11 O ATOM 0 H ASP A 43 14.474 17.094 2.369 1.00 4.03 H new ATOM 0 HA ASP A 43 16.314 19.184 1.735 1.00 34.43 H new ATOM 0 HB2 ASP A 43 14.049 19.581 2.638 1.00 43.51 H new ATOM 0 HB3 ASP A 43 14.460 18.718 4.107 1.00 43.51 H new ATOM 655 N LEU A 44 16.981 17.209 4.279 1.00 21.22 N ATOM 656 CA LEU A 44 18.027 16.810 5.215 1.00 41.22 C ATOM 657 C LEU A 44 19.330 16.511 4.480 1.00 51.41 C ATOM 658 O LEU A 44 20.386 17.043 4.825 1.00 0.31 O ATOM 659 CB LEU A 44 17.585 15.582 6.012 1.00 73.10 C ATOM 660 CG LEU A 44 16.219 15.680 6.692 1.00 32.35 C ATOM 661 CD1 LEU A 44 15.876 14.373 7.392 1.00 41.44 C ATOM 662 CD2 LEU A 44 16.197 16.837 7.680 1.00 13.21 C ATOM 0 H LEU A 44 16.155 16.611 4.290 1.00 21.22 H new ATOM 0 HA LEU A 44 18.200 17.638 5.902 1.00 41.22 H new ATOM 0 HB2 LEU A 44 17.574 14.723 5.341 1.00 73.10 H new ATOM 0 HB3 LEU A 44 18.335 15.380 6.776 1.00 73.10 H new ATOM 0 HG LEU A 44 15.466 15.867 5.926 1.00 32.35 H new ATOM 0 HD11 LEU A 44 14.901 14.461 7.870 1.00 41.44 H new ATOM 0 HD12 LEU A 44 15.850 13.565 6.661 1.00 41.44 H new ATOM 0 HD13 LEU A 44 16.632 14.155 8.147 1.00 41.44 H new ATOM 0 HD21 LEU A 44 15.217 16.892 8.154 1.00 13.21 H new ATOM 0 HD22 LEU A 44 16.961 16.680 8.442 1.00 13.21 H new ATOM 0 HD23 LEU A 44 16.397 17.770 7.153 1.00 13.21 H new ATOM 674 N LEU A 45 19.248 15.659 3.464 1.00 0.22 N ATOM 675 CA LEU A 45 20.420 15.291 2.678 1.00 44.00 C ATOM 676 C LEU A 45 20.928 16.480 1.868 1.00 70.42 C ATOM 677 O LEU A 45 22.114 16.564 1.546 1.00 13.33 O ATOM 678 CB LEU A 45 20.087 14.127 1.743 1.00 11.11 C ATOM 679 CG LEU A 45 19.353 12.946 2.378 1.00 73.52 C ATOM 680 CD1 LEU A 45 19.188 11.817 1.372 1.00 24.41 C ATOM 681 CD2 LEU A 45 20.095 12.458 3.613 1.00 20.24 C ATOM 0 H LEU A 45 18.382 15.210 3.165 1.00 0.22 H new ATOM 0 HA LEU A 45 21.206 14.982 3.367 1.00 44.00 H new ATOM 0 HB2 LEU A 45 19.479 14.508 0.923 1.00 11.11 H new ATOM 0 HB3 LEU A 45 21.016 13.760 1.307 1.00 11.11 H new ATOM 0 HG LEU A 45 18.362 13.281 2.683 1.00 73.52 H new ATOM 0 HD11 LEU A 45 18.663 10.985 1.842 1.00 24.41 H new ATOM 0 HD12 LEU A 45 18.613 12.173 0.517 1.00 24.41 H new ATOM 0 HD13 LEU A 45 20.170 11.483 1.035 1.00 24.41 H new ATOM 0 HD21 LEU A 45 19.558 11.617 4.052 1.00 20.24 H new ATOM 0 HD22 LEU A 45 21.099 12.140 3.332 1.00 20.24 H new ATOM 0 HD23 LEU A 45 20.160 13.266 4.341 1.00 20.24 H new ATOM 693 N HIS A 46 20.023 17.397 1.542 1.00 10.24 N ATOM 694 CA HIS A 46 20.380 18.583 0.772 1.00 13.30 C ATOM 695 C HIS A 46 20.785 19.729 1.695 1.00 65.33 C ATOM 696 O HIS A 46 21.800 20.390 1.470 1.00 71.31 O ATOM 697 CB HIS A 46 19.209 19.015 -0.111 1.00 73.12 C ATOM 698 CG HIS A 46 19.042 18.173 -1.338 1.00 71.35 C ATOM 699 ND1 HIS A 46 20.083 17.486 -1.927 1.00 52.54 N ATOM 700 CD2 HIS A 46 17.946 17.907 -2.087 1.00 63.35 C ATOM 701 CE1 HIS A 46 19.635 16.836 -2.987 1.00 1.24 C ATOM 702 NE2 HIS A 46 18.341 17.074 -3.106 1.00 4.25 N ATOM 0 H HIS A 46 19.037 17.342 1.799 1.00 10.24 H new ATOM 0 HA HIS A 46 21.231 18.332 0.138 1.00 13.30 H new ATOM 0 HB2 HIS A 46 18.290 18.977 0.474 1.00 73.12 H new ATOM 0 HB3 HIS A 46 19.354 20.053 -0.410 1.00 73.12 H new ATOM 0 HD2 HIS A 46 16.947 18.280 -1.916 1.00 63.35 H new ATOM 0 HE1 HIS A 46 20.226 16.216 -3.644 1.00 1.24 H new ATOM 0 HE2 HIS A 46 17.734 16.700 -3.836 1.00 4.25 H new