USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 295 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 ASN : amide:sc= -0.42 X(o=-0.42,f=-0.14) USER MOD Single : A 1 ASN N :NH3+ -162:sc= 0 (180deg=-0.349) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00267 USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= 0.398 (180deg=0.295) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00287 X(o=-0.0029,f=-0.36) USER MOD Single : A 22 HIS : no HD1:sc=-0.00441 X(o=-0.0044,f=-0.31) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc=-0.00993 X(o=-0.0099,f=-0.3) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.184) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 53.452 5.477 10.392 1.00 0.00 N ATOM 2 CA ASN A 1 52.425 6.066 11.298 1.00 0.00 C ATOM 3 C ASN A 1 51.618 4.955 11.975 1.00 0.00 C ATOM 4 O ASN A 1 50.778 4.325 11.365 1.00 0.00 O ATOM 5 CB ASN A 1 51.523 6.901 10.388 1.00 0.00 C ATOM 6 CG ASN A 1 52.333 8.044 9.772 1.00 0.00 C ATOM 7 OD1 ASN A 1 52.228 8.310 8.591 1.00 0.00 O ATOM 8 ND2 ASN A 1 53.141 8.737 10.528 1.00 0.00 N ATOM 0 H1 ASN A 1 54.177 6.191 10.179 1.00 0.00 H new ATOM 0 H2 ASN A 1 53.897 4.660 10.856 1.00 0.00 H new ATOM 0 H3 ASN A 1 52.999 5.169 9.508 1.00 0.00 H new ATOM 0 HA ASN A 1 52.871 6.666 12.091 1.00 0.00 H new ATOM 0 HB2 ASN A 1 51.103 6.274 9.601 1.00 0.00 H new ATOM 0 HB3 ASN A 1 50.685 7.302 10.958 1.00 0.00 H new ATOM 0 HD21 ASN A 1 53.684 9.502 10.127 1.00 0.00 H new ATOM 0 HD22 ASN A 1 53.229 8.514 11.519 1.00 0.00 H new ATOM 17 N SER A 2 51.865 4.710 13.234 1.00 0.00 N ATOM 18 CA SER A 2 51.109 3.640 13.945 1.00 0.00 C ATOM 19 C SER A 2 49.603 3.870 13.790 1.00 0.00 C ATOM 20 O SER A 2 48.825 2.938 13.745 1.00 0.00 O ATOM 21 CB SER A 2 51.526 3.765 15.411 1.00 0.00 C ATOM 22 OG SER A 2 51.104 5.022 15.918 1.00 0.00 O ATOM 0 H SER A 2 52.556 5.203 13.799 1.00 0.00 H new ATOM 0 HA SER A 2 51.322 2.648 13.547 1.00 0.00 H new ATOM 0 HB2 SER A 2 51.084 2.958 15.996 1.00 0.00 H new ATOM 0 HB3 SER A 2 52.608 3.669 15.502 1.00 0.00 H new ATOM 0 HG SER A 2 51.370 5.101 16.858 1.00 0.00 H new ATOM 28 N LYS A 3 49.188 5.104 13.705 1.00 0.00 N ATOM 29 CA LYS A 3 47.733 5.391 13.549 1.00 0.00 C ATOM 30 C LYS A 3 47.337 5.305 12.071 1.00 0.00 C ATOM 31 O LYS A 3 48.073 5.718 11.197 1.00 0.00 O ATOM 32 CB LYS A 3 47.551 6.815 14.073 1.00 0.00 C ATOM 33 CG LYS A 3 47.892 6.856 15.564 1.00 0.00 C ATOM 34 CD LYS A 3 47.572 8.244 16.121 1.00 0.00 C ATOM 35 CE LYS A 3 48.428 9.288 15.403 1.00 0.00 C ATOM 36 NZ LYS A 3 47.944 10.599 15.921 1.00 0.00 N ATOM 0 H LYS A 3 49.792 5.925 13.737 1.00 0.00 H new ATOM 0 HA LYS A 3 47.109 4.678 14.088 1.00 0.00 H new ATOM 0 HB2 LYS A 3 48.194 7.502 13.523 1.00 0.00 H new ATOM 0 HB3 LYS A 3 46.524 7.144 13.914 1.00 0.00 H new ATOM 0 HG2 LYS A 3 47.322 6.097 16.100 1.00 0.00 H new ATOM 0 HG3 LYS A 3 48.947 6.627 15.713 1.00 0.00 H new ATOM 0 HD2 LYS A 3 46.514 8.468 15.984 1.00 0.00 H new ATOM 0 HD3 LYS A 3 47.767 8.272 17.193 1.00 0.00 H new ATOM 0 HE2 LYS A 3 49.487 9.145 15.616 1.00 0.00 H new ATOM 0 HE3 LYS A 3 48.309 9.222 14.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 48.647 11.336 15.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 47.042 10.841 15.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 47.804 10.536 16.950 1.00 0.00 H new ATOM 50 N ARG A 4 46.183 4.766 11.786 1.00 0.00 N ATOM 51 CA ARG A 4 45.744 4.649 10.365 1.00 0.00 C ATOM 52 C ARG A 4 45.422 6.029 9.786 1.00 0.00 C ATOM 53 O ARG A 4 45.185 6.978 10.506 1.00 0.00 O ATOM 54 CB ARG A 4 44.490 3.777 10.407 1.00 0.00 C ATOM 55 CG ARG A 4 44.898 2.314 10.591 1.00 0.00 C ATOM 56 CD ARG A 4 43.648 1.448 10.760 1.00 0.00 C ATOM 57 NE ARG A 4 43.053 1.362 9.396 1.00 0.00 N ATOM 58 CZ ARG A 4 42.264 0.367 9.085 1.00 0.00 C ATOM 59 NH1 ARG A 4 41.948 -0.527 9.983 1.00 0.00 N ATOM 60 NH2 ARG A 4 41.786 0.270 7.874 1.00 0.00 N ATOM 0 H ARG A 4 45.525 4.402 12.475 1.00 0.00 H new ATOM 0 HA ARG A 4 46.520 4.218 9.732 1.00 0.00 H new ATOM 0 HB2 ARG A 4 43.842 4.091 11.225 1.00 0.00 H new ATOM 0 HB3 ARG A 4 43.920 3.895 9.485 1.00 0.00 H new ATOM 0 HG2 ARG A 4 45.473 1.976 9.729 1.00 0.00 H new ATOM 0 HG3 ARG A 4 45.543 2.213 11.464 1.00 0.00 H new ATOM 0 HD2 ARG A 4 43.901 0.460 11.144 1.00 0.00 H new ATOM 0 HD3 ARG A 4 42.950 1.895 11.468 1.00 0.00 H new ATOM 0 HE ARG A 4 43.262 2.081 8.704 1.00 0.00 H new ATOM 0 HH11 ARG A 4 42.317 -0.450 10.931 1.00 0.00 H new ATOM 0 HH12 ARG A 4 41.332 -1.302 9.737 1.00 0.00 H new ATOM 0 HH21 ARG A 4 42.028 0.970 7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 4 41.170 -0.506 7.629 1.00 0.00 H new ATOM 74 N ALA A 5 45.413 6.144 8.486 1.00 0.00 N ATOM 75 CA ALA A 5 45.111 7.459 7.850 1.00 0.00 C ATOM 76 C ALA A 5 43.753 7.410 7.144 1.00 0.00 C ATOM 77 O ALA A 5 43.562 6.678 6.193 1.00 0.00 O ATOM 78 CB ALA A 5 46.234 7.669 6.836 1.00 0.00 C ATOM 0 H ALA A 5 45.602 5.382 7.835 1.00 0.00 H new ATOM 0 HA ALA A 5 45.058 8.268 8.578 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.087 8.619 6.321 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.193 7.681 7.353 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.224 6.857 6.109 1.00 0.00 H new ATOM 84 N CYS A 6 42.808 8.187 7.601 1.00 0.00 N ATOM 85 CA CYS A 6 41.464 8.189 6.954 1.00 0.00 C ATOM 86 C CYS A 6 41.594 8.540 5.471 1.00 0.00 C ATOM 87 O CYS A 6 40.726 8.245 4.674 1.00 0.00 O ATOM 88 CB CYS A 6 40.671 9.267 7.691 1.00 0.00 C ATOM 89 SG CYS A 6 38.948 9.235 7.136 1.00 0.00 S ATOM 0 H CYS A 6 42.908 8.820 8.394 1.00 0.00 H new ATOM 0 HA CYS A 6 40.977 7.215 7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 6 40.721 9.099 8.767 1.00 0.00 H new ATOM 0 HB3 CYS A 6 41.107 10.248 7.501 1.00 0.00 H new ATOM 94 N TYR A 7 42.673 9.168 5.095 1.00 0.00 N ATOM 95 CA TYR A 7 42.854 9.535 3.662 1.00 0.00 C ATOM 96 C TYR A 7 43.091 8.274 2.829 1.00 0.00 C ATOM 97 O TYR A 7 42.549 8.118 1.754 1.00 0.00 O ATOM 98 CB TYR A 7 44.087 10.438 3.631 1.00 0.00 C ATOM 99 CG TYR A 7 44.420 10.776 2.198 1.00 0.00 C ATOM 100 CD1 TYR A 7 43.688 11.760 1.522 1.00 0.00 C ATOM 101 CD2 TYR A 7 45.457 10.103 1.543 1.00 0.00 C ATOM 102 CE1 TYR A 7 43.992 12.069 0.192 1.00 0.00 C ATOM 103 CE2 TYR A 7 45.761 10.411 0.212 1.00 0.00 C ATOM 104 CZ TYR A 7 45.029 11.394 -0.464 1.00 0.00 C ATOM 105 OH TYR A 7 45.328 11.698 -1.776 1.00 0.00 O ATOM 0 H TYR A 7 43.435 9.442 5.715 1.00 0.00 H new ATOM 0 HA TYR A 7 41.978 10.035 3.248 1.00 0.00 H new ATOM 0 HB2 TYR A 7 43.899 11.350 4.198 1.00 0.00 H new ATOM 0 HB3 TYR A 7 44.931 9.937 4.104 1.00 0.00 H new ATOM 0 HD1 TYR A 7 42.888 12.281 2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.023 9.346 2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 7 43.427 12.828 -0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 7 46.561 9.890 -0.294 1.00 0.00 H new ATOM 0 HH TYR A 7 46.074 11.139 -2.079 1.00 0.00 H new ATOM 115 N ARG A 8 43.895 7.373 3.321 1.00 0.00 N ATOM 116 CA ARG A 8 44.161 6.120 2.560 1.00 0.00 C ATOM 117 C ARG A 8 42.869 5.311 2.418 1.00 0.00 C ATOM 118 O ARG A 8 42.643 4.653 1.422 1.00 0.00 O ATOM 119 CB ARG A 8 45.183 5.355 3.401 1.00 0.00 C ATOM 120 CG ARG A 8 45.567 4.061 2.683 1.00 0.00 C ATOM 121 CD ARG A 8 46.526 4.378 1.534 1.00 0.00 C ATOM 122 NE ARG A 8 46.798 3.060 0.896 1.00 0.00 N ATOM 123 CZ ARG A 8 47.411 3.006 -0.255 1.00 0.00 C ATOM 124 NH1 ARG A 8 48.282 3.924 -0.574 1.00 0.00 N ATOM 125 NH2 ARG A 8 47.154 2.032 -1.085 1.00 0.00 N ATOM 0 H ARG A 8 44.379 7.450 4.216 1.00 0.00 H new ATOM 0 HA ARG A 8 44.529 6.315 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.068 5.969 3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.766 5.129 4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.037 3.370 3.383 1.00 0.00 H new ATOM 0 HG3 ARG A 8 44.674 3.567 2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.079 5.076 0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.444 4.838 1.900 1.00 0.00 H new ATOM 0 HE ARG A 8 46.505 2.199 1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.484 4.684 0.076 1.00 0.00 H new ATOM 0 HH12 ARG A 8 48.761 3.882 -1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.475 1.314 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 8 47.633 1.989 -1.985 1.00 0.00 H new ATOM 139 N GLU A 9 42.021 5.357 3.408 1.00 0.00 N ATOM 140 CA GLU A 9 40.744 4.591 3.333 1.00 0.00 C ATOM 141 C GLU A 9 39.867 5.129 2.199 1.00 0.00 C ATOM 142 O GLU A 9 39.179 4.388 1.528 1.00 0.00 O ATOM 143 CB GLU A 9 40.066 4.820 4.684 1.00 0.00 C ATOM 144 CG GLU A 9 40.838 4.074 5.775 1.00 0.00 C ATOM 145 CD GLU A 9 40.256 4.429 7.145 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.512 5.392 7.219 1.00 0.00 O ATOM 147 OE2 GLU A 9 40.565 3.731 8.097 1.00 0.00 O ATOM 0 H GLU A 9 42.157 5.892 4.266 1.00 0.00 H new ATOM 0 HA GLU A 9 40.911 3.533 3.131 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.033 5.886 4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.034 4.470 4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 9 40.775 2.999 5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.894 4.342 5.736 1.00 0.00 H new ATOM 154 N GLY A 10 39.886 6.416 1.981 1.00 0.00 N ATOM 155 CA GLY A 10 39.052 6.998 0.892 1.00 0.00 C ATOM 156 C GLY A 10 37.920 7.830 1.500 1.00 0.00 C ATOM 157 O GLY A 10 37.161 8.468 0.798 1.00 0.00 O ATOM 0 H GLY A 10 40.442 7.088 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 10 39.667 7.622 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.639 6.202 0.272 1.00 0.00 H new ATOM 161 N GLY A 11 37.800 7.829 2.800 1.00 0.00 N ATOM 162 CA GLY A 11 36.716 8.620 3.451 1.00 0.00 C ATOM 163 C GLY A 11 37.186 10.063 3.647 1.00 0.00 C ATOM 164 O GLY A 11 38.240 10.450 3.185 1.00 0.00 O ATOM 0 H GLY A 11 38.406 7.315 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 35.816 8.599 2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.455 8.177 4.412 1.00 0.00 H new ATOM 168 N GLU A 12 36.413 10.862 4.331 1.00 0.00 N ATOM 169 CA GLU A 12 36.820 12.280 4.556 1.00 0.00 C ATOM 170 C GLU A 12 36.852 12.590 6.053 1.00 0.00 C ATOM 171 O GLU A 12 36.125 12.008 6.834 1.00 0.00 O ATOM 172 CB GLU A 12 35.744 13.115 3.859 1.00 0.00 C ATOM 173 CG GLU A 12 35.805 12.868 2.352 1.00 0.00 C ATOM 174 CD GLU A 12 34.883 13.858 1.636 1.00 0.00 C ATOM 175 OE1 GLU A 12 34.113 14.516 2.316 1.00 0.00 O ATOM 176 OE2 GLU A 12 34.965 13.943 0.422 1.00 0.00 O ATOM 0 H GLU A 12 35.519 10.596 4.743 1.00 0.00 H new ATOM 0 HA GLU A 12 37.816 12.490 4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.758 12.851 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.895 14.173 4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.828 12.984 1.995 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.503 11.845 2.128 1.00 0.00 H new ATOM 183 N CYS A 13 37.689 13.503 6.461 1.00 0.00 N ATOM 184 CA CYS A 13 37.765 13.849 7.909 1.00 0.00 C ATOM 185 C CYS A 13 36.836 15.025 8.224 1.00 0.00 C ATOM 186 O CYS A 13 37.020 16.122 7.735 1.00 0.00 O ATOM 187 CB CYS A 13 39.224 14.239 8.145 1.00 0.00 C ATOM 188 SG CYS A 13 40.232 12.742 8.294 1.00 0.00 S ATOM 0 H CYS A 13 38.323 14.024 5.856 1.00 0.00 H new ATOM 0 HA CYS A 13 37.455 13.022 8.548 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.585 14.853 7.320 1.00 0.00 H new ATOM 0 HB3 CYS A 13 39.309 14.839 9.051 1.00 0.00 H new ATOM 193 N LEU A 14 35.840 14.804 9.037 1.00 0.00 N ATOM 194 CA LEU A 14 34.899 15.908 9.385 1.00 0.00 C ATOM 195 C LEU A 14 34.889 16.137 10.899 1.00 0.00 C ATOM 196 O LEU A 14 34.788 15.207 11.675 1.00 0.00 O ATOM 197 CB LEU A 14 33.527 15.422 8.917 1.00 0.00 C ATOM 198 CG LEU A 14 33.473 15.408 7.388 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.993 16.740 6.845 1.00 0.00 C ATOM 200 CD2 LEU A 14 34.342 14.265 6.857 1.00 0.00 C ATOM 0 H LEU A 14 35.636 13.906 9.476 1.00 0.00 H new ATOM 0 HA LEU A 14 35.183 16.851 8.918 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.334 14.422 9.306 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.747 16.073 9.311 1.00 0.00 H new ATOM 0 HG LEU A 14 32.443 15.262 7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.954 16.729 5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.373 17.553 7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.023 16.888 7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.304 14.255 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.372 14.410 7.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.970 13.316 7.242 1.00 0.00 H new ATOM 212 N GLN A 15 34.987 17.366 11.327 1.00 0.00 N ATOM 213 CA GLN A 15 34.974 17.644 12.792 1.00 0.00 C ATOM 214 C GLN A 15 33.738 17.006 13.431 1.00 0.00 C ATOM 215 O GLN A 15 33.765 16.579 14.568 1.00 0.00 O ATOM 216 CB GLN A 15 34.908 19.168 12.910 1.00 0.00 C ATOM 217 CG GLN A 15 36.236 19.777 12.457 1.00 0.00 C ATOM 218 CD GLN A 15 36.154 21.303 12.552 1.00 0.00 C ATOM 219 OE1 GLN A 15 35.667 21.836 13.530 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.613 22.033 11.573 1.00 0.00 N ATOM 0 H GLN A 15 35.075 18.187 10.728 1.00 0.00 H new ATOM 0 HA GLN A 15 35.849 17.236 13.299 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.092 19.555 12.299 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.698 19.454 13.941 1.00 0.00 H new ATOM 0 HG2 GLN A 15 37.050 19.406 13.080 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.456 19.477 11.433 1.00 0.00 H new ATOM 0 HE21 GLN A 15 37.022 21.586 10.752 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.563 23.050 11.629 1.00 0.00 H new ATOM 229 N ARG A 16 32.655 16.942 12.708 1.00 0.00 N ATOM 230 CA ARG A 16 31.416 16.335 13.272 1.00 0.00 C ATOM 231 C ARG A 16 30.572 15.718 12.154 1.00 0.00 C ATOM 232 O ARG A 16 29.471 16.153 11.883 1.00 0.00 O ATOM 233 CB ARG A 16 30.672 17.499 13.926 1.00 0.00 C ATOM 234 CG ARG A 16 31.498 18.045 15.090 1.00 0.00 C ATOM 235 CD ARG A 16 30.659 19.055 15.873 1.00 0.00 C ATOM 236 NE ARG A 16 30.457 20.190 14.929 1.00 0.00 N ATOM 237 CZ ARG A 16 29.623 21.147 15.229 1.00 0.00 C ATOM 238 NH1 ARG A 16 28.755 20.977 16.188 1.00 0.00 N ATOM 239 NH2 ARG A 16 29.655 22.272 14.569 1.00 0.00 N ATOM 0 H ARG A 16 32.574 17.284 11.750 1.00 0.00 H new ATOM 0 HA ARG A 16 31.632 15.537 13.982 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.492 18.286 13.194 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.697 17.166 14.283 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.811 17.230 15.743 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.405 18.520 14.716 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.707 18.624 16.183 1.00 0.00 H new ATOM 0 HD3 ARG A 16 31.172 19.379 16.778 1.00 0.00 H new ATOM 0 HE ARG A 16 30.971 20.219 14.048 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.729 20.097 16.702 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.102 21.725 16.424 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.332 22.404 13.818 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.003 23.020 14.804 1.00 0.00 H new ATOM 253 N CYS A 17 31.078 14.705 11.503 1.00 0.00 N ATOM 254 CA CYS A 17 30.300 14.065 10.404 1.00 0.00 C ATOM 255 C CYS A 17 28.924 13.626 10.910 1.00 0.00 C ATOM 256 O CYS A 17 28.659 13.619 12.095 1.00 0.00 O ATOM 257 CB CYS A 17 31.125 12.848 9.983 1.00 0.00 C ATOM 258 SG CYS A 17 31.063 11.590 11.283 1.00 0.00 S ATOM 0 H CYS A 17 31.994 14.294 11.684 1.00 0.00 H new ATOM 0 HA CYS A 17 30.130 14.750 9.573 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.738 12.440 9.049 1.00 0.00 H new ATOM 0 HB3 CYS A 17 32.158 13.143 9.798 1.00 0.00 H new ATOM 263 N ILE A 18 28.051 13.257 10.016 1.00 0.00 N ATOM 264 CA ILE A 18 26.689 12.813 10.438 1.00 0.00 C ATOM 265 C ILE A 18 26.641 11.287 10.555 1.00 0.00 C ATOM 266 O ILE A 18 27.456 10.585 9.988 1.00 0.00 O ATOM 267 CB ILE A 18 25.751 13.297 9.330 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.107 12.598 8.015 1.00 0.00 C ATOM 269 CG2 ILE A 18 25.899 14.809 9.159 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.096 12.993 6.938 1.00 0.00 C ATOM 0 H ILE A 18 28.219 13.243 9.010 1.00 0.00 H new ATOM 0 HA ILE A 18 26.409 13.214 11.412 1.00 0.00 H new ATOM 0 HB ILE A 18 24.722 13.061 9.599 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.114 12.877 7.704 1.00 0.00 H new ATOM 0 HG13 ILE A 18 26.104 11.517 8.153 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.231 15.153 8.370 1.00 0.00 H new ATOM 0 HG22 ILE A 18 25.643 15.308 10.094 1.00 0.00 H new ATOM 0 HG23 ILE A 18 26.929 15.046 8.891 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.349 12.496 6.002 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.096 12.692 7.250 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.122 14.073 6.794 1.00 0.00 H new ATOM 282 N GLY A 19 25.691 10.766 11.281 1.00 0.00 N ATOM 283 CA GLY A 19 25.590 9.286 11.427 1.00 0.00 C ATOM 284 C GLY A 19 25.576 8.647 10.041 1.00 0.00 C ATOM 285 O GLY A 19 26.263 7.678 9.784 1.00 0.00 O ATOM 0 H GLY A 19 24.980 11.301 11.780 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.431 8.907 12.007 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.683 9.023 11.972 1.00 0.00 H new ATOM 289 N LEU A 20 24.792 9.191 9.151 1.00 0.00 N ATOM 290 CA LEU A 20 24.711 8.637 7.765 1.00 0.00 C ATOM 291 C LEU A 20 26.088 8.165 7.297 1.00 0.00 C ATOM 292 O LEU A 20 26.217 7.180 6.597 1.00 0.00 O ATOM 293 CB LEU A 20 24.238 9.808 6.906 1.00 0.00 C ATOM 294 CG LEU A 20 22.711 9.831 6.864 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.166 10.137 8.261 1.00 0.00 C ATOM 296 CD2 LEU A 20 22.247 10.913 5.888 1.00 0.00 C ATOM 0 H LEU A 20 24.198 10.002 9.324 1.00 0.00 H new ATOM 0 HA LEU A 20 24.042 7.778 7.704 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.614 10.746 7.314 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.638 9.716 5.896 1.00 0.00 H new ATOM 0 HG LEU A 20 22.341 8.860 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.077 10.153 8.231 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.498 9.367 8.958 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.535 11.108 8.591 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.158 10.931 5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.617 11.884 6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.635 10.696 4.893 1.00 0.00 H new ATOM 308 N PHE A 21 27.116 8.864 7.681 1.00 0.00 N ATOM 309 CA PHE A 21 28.488 8.467 7.265 1.00 0.00 C ATOM 310 C PHE A 21 29.078 7.479 8.273 1.00 0.00 C ATOM 311 O PHE A 21 29.292 7.807 9.424 1.00 0.00 O ATOM 312 CB PHE A 21 29.292 9.768 7.267 1.00 0.00 C ATOM 313 CG PHE A 21 28.868 10.652 6.112 1.00 0.00 C ATOM 314 CD1 PHE A 21 27.749 10.321 5.333 1.00 0.00 C ATOM 315 CD2 PHE A 21 29.599 11.812 5.824 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.366 11.148 4.270 1.00 0.00 C ATOM 317 CE2 PHE A 21 29.215 12.637 4.760 1.00 0.00 C ATOM 318 CZ PHE A 21 28.099 12.305 3.984 1.00 0.00 C ATOM 0 H PHE A 21 27.066 9.697 8.268 1.00 0.00 H new ATOM 0 HA PHE A 21 28.499 7.978 6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 21 29.142 10.294 8.210 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.356 9.545 7.191 1.00 0.00 H new ATOM 0 HD1 PHE A 21 27.183 9.428 5.553 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.460 12.070 6.423 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.505 10.893 3.671 1.00 0.00 H new ATOM 0 HE2 PHE A 21 29.780 13.530 4.538 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.803 12.942 3.164 1.00 0.00 H new ATOM 328 N HIS A 22 29.345 6.273 7.857 1.00 0.00 N ATOM 329 CA HIS A 22 29.923 5.276 8.801 1.00 0.00 C ATOM 330 C HIS A 22 31.353 5.676 9.172 1.00 0.00 C ATOM 331 O HIS A 22 32.104 6.165 8.352 1.00 0.00 O ATOM 332 CB HIS A 22 29.913 3.954 8.034 1.00 0.00 C ATOM 333 CG HIS A 22 30.274 2.833 8.968 1.00 0.00 C ATOM 334 ND1 HIS A 22 31.588 2.468 9.212 1.00 0.00 N ATOM 335 CD2 HIS A 22 29.503 1.987 9.727 1.00 0.00 C ATOM 336 CE1 HIS A 22 31.570 1.444 10.085 1.00 0.00 C ATOM 337 NE2 HIS A 22 30.324 1.110 10.432 1.00 0.00 N ATOM 0 H HIS A 22 29.189 5.935 6.907 1.00 0.00 H new ATOM 0 HA HIS A 22 29.360 5.208 9.732 1.00 0.00 H new ATOM 0 HB2 HIS A 22 28.928 3.779 7.602 1.00 0.00 H new ATOM 0 HB3 HIS A 22 30.621 3.995 7.207 1.00 0.00 H new ATOM 0 HD2 HIS A 22 28.424 2.000 9.771 1.00 0.00 H new ATOM 0 HE1 HIS A 22 32.455 0.952 10.460 1.00 0.00 H new ATOM 0 HE2 HIS A 22 30.036 0.372 11.075 1.00 0.00 H new ATOM 345 N LYS A 23 31.737 5.477 10.404 1.00 0.00 N ATOM 346 CA LYS A 23 33.118 5.852 10.821 1.00 0.00 C ATOM 347 C LYS A 23 34.066 4.666 10.634 1.00 0.00 C ATOM 348 O LYS A 23 33.950 3.655 11.299 1.00 0.00 O ATOM 349 CB LYS A 23 33.002 6.219 12.303 1.00 0.00 C ATOM 350 CG LYS A 23 34.301 6.882 12.774 1.00 0.00 C ATOM 351 CD LYS A 23 34.278 7.019 14.298 1.00 0.00 C ATOM 352 CE LYS A 23 33.246 8.074 14.702 1.00 0.00 C ATOM 353 NZ LYS A 23 33.430 8.244 16.171 1.00 0.00 N ATOM 0 H LYS A 23 31.156 5.072 11.138 1.00 0.00 H new ATOM 0 HA LYS A 23 33.518 6.675 10.229 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.161 6.896 12.455 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.803 5.325 12.894 1.00 0.00 H new ATOM 0 HG2 LYS A 23 35.159 6.286 12.464 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.410 7.863 12.311 1.00 0.00 H new ATOM 0 HD2 LYS A 23 34.032 6.061 14.756 1.00 0.00 H new ATOM 0 HD3 LYS A 23 35.265 7.303 14.663 1.00 0.00 H new ATOM 0 HE2 LYS A 23 33.411 9.012 14.172 1.00 0.00 H new ATOM 0 HE3 LYS A 23 32.233 7.748 14.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 32.757 8.953 16.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 33.260 7.336 16.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 34.401 8.561 16.365 1.00 0.00 H new ATOM 367 N ILE A 24 35.012 4.786 9.743 1.00 0.00 N ATOM 368 CA ILE A 24 35.977 3.667 9.527 1.00 0.00 C ATOM 369 C ILE A 24 37.009 3.692 10.648 1.00 0.00 C ATOM 370 O ILE A 24 37.367 2.677 11.214 1.00 0.00 O ATOM 371 CB ILE A 24 36.652 3.959 8.184 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.596 4.323 7.140 1.00 0.00 C ATOM 373 CG2 ILE A 24 37.417 2.718 7.718 1.00 0.00 C ATOM 374 CD1 ILE A 24 36.288 4.722 5.835 1.00 0.00 C ATOM 0 H ILE A 24 35.159 5.607 9.156 1.00 0.00 H new ATOM 0 HA ILE A 24 35.495 2.689 9.524 1.00 0.00 H new ATOM 0 HB ILE A 24 37.343 4.794 8.304 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.932 3.476 6.968 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.978 5.144 7.503 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.898 2.925 6.762 1.00 0.00 H new ATOM 0 HG22 ILE A 24 38.175 2.459 8.457 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.723 1.885 7.603 1.00 0.00 H new ATOM 0 HD11 ILE A 24 35.537 4.982 5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.934 5.581 6.014 1.00 0.00 H new ATOM 0 HD13 ILE A 24 36.887 3.887 5.471 1.00 0.00 H new ATOM 386 N GLY A 25 37.477 4.861 10.972 1.00 0.00 N ATOM 387 CA GLY A 25 38.482 5.000 12.059 1.00 0.00 C ATOM 388 C GLY A 25 38.548 6.465 12.499 1.00 0.00 C ATOM 389 O GLY A 25 37.544 7.144 12.569 1.00 0.00 O ATOM 0 H GLY A 25 37.204 5.736 10.526 1.00 0.00 H new ATOM 0 HA2 GLY A 25 38.212 4.366 12.904 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.460 4.668 11.711 1.00 0.00 H new ATOM 393 N THR A 26 39.719 6.956 12.797 1.00 0.00 N ATOM 394 CA THR A 26 39.839 8.377 13.234 1.00 0.00 C ATOM 395 C THR A 26 40.951 9.083 12.452 1.00 0.00 C ATOM 396 O THR A 26 41.872 8.457 11.966 1.00 0.00 O ATOM 397 CB THR A 26 40.190 8.302 14.721 1.00 0.00 C ATOM 398 OG1 THR A 26 41.492 7.752 14.871 1.00 0.00 O ATOM 399 CG2 THR A 26 39.173 7.416 15.442 1.00 0.00 C ATOM 0 H THR A 26 40.596 6.437 12.757 1.00 0.00 H new ATOM 0 HA THR A 26 38.924 8.943 13.058 1.00 0.00 H new ATOM 0 HB THR A 26 40.166 9.303 15.152 1.00 0.00 H new ATOM 0 HG1 THR A 26 41.719 7.705 15.823 1.00 0.00 H new ATOM 0 HG21 THR A 26 39.423 7.363 16.502 1.00 0.00 H new ATOM 0 HG22 THR A 26 38.175 7.839 15.326 1.00 0.00 H new ATOM 0 HG23 THR A 26 39.195 6.414 15.013 1.00 0.00 H new ATOM 407 N CYS A 27 40.872 10.381 12.325 1.00 0.00 N ATOM 408 CA CYS A 27 41.926 11.118 11.572 1.00 0.00 C ATOM 409 C CYS A 27 43.119 11.411 12.482 1.00 0.00 C ATOM 410 O CYS A 27 43.243 10.861 13.559 1.00 0.00 O ATOM 411 CB CYS A 27 41.261 12.419 11.123 1.00 0.00 C ATOM 412 SG CYS A 27 39.795 12.033 10.134 1.00 0.00 S ATOM 0 H CYS A 27 40.125 10.960 12.709 1.00 0.00 H new ATOM 0 HA CYS A 27 42.305 10.544 10.727 1.00 0.00 H new ATOM 0 HB2 CYS A 27 40.981 13.016 11.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.961 13.016 10.538 1.00 0.00 H new ATOM 417 N ASN A 28 43.999 12.270 12.050 1.00 0.00 N ATOM 418 CA ASN A 28 45.195 12.605 12.876 1.00 0.00 C ATOM 419 C ASN A 28 44.820 12.708 14.355 1.00 0.00 C ATOM 420 O ASN A 28 45.460 12.128 15.208 1.00 0.00 O ATOM 421 CB ASN A 28 45.672 13.957 12.346 1.00 0.00 C ATOM 422 CG ASN A 28 47.073 14.252 12.884 1.00 0.00 C ATOM 423 OD1 ASN A 28 47.951 13.415 12.819 1.00 0.00 O ATOM 424 ND2 ASN A 28 47.319 15.415 13.421 1.00 0.00 N ATOM 0 H ASN A 28 43.942 12.758 11.156 1.00 0.00 H new ATOM 0 HA ASN A 28 45.968 11.840 12.806 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.684 13.948 11.256 1.00 0.00 H new ATOM 0 HB3 ASN A 28 44.981 14.743 12.651 1.00 0.00 H new ATOM 0 HD21 ASN A 28 48.249 15.622 13.786 1.00 0.00 H new ATOM 0 HD22 ASN A 28 46.582 16.118 13.476 1.00 0.00 H new ATOM 431 N PHE A 29 43.791 13.443 14.667 1.00 0.00 N ATOM 432 CA PHE A 29 43.389 13.578 16.097 1.00 0.00 C ATOM 433 C PHE A 29 42.143 14.459 16.237 1.00 0.00 C ATOM 434 O PHE A 29 41.124 14.033 16.744 1.00 0.00 O ATOM 435 CB PHE A 29 44.590 14.243 16.773 1.00 0.00 C ATOM 436 CG PHE A 29 44.265 14.529 18.218 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.320 13.500 19.164 1.00 0.00 C ATOM 438 CD2 PHE A 29 43.910 15.824 18.610 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.019 13.766 20.505 1.00 0.00 C ATOM 440 CE2 PHE A 29 43.609 16.091 19.951 1.00 0.00 C ATOM 441 CZ PHE A 29 43.664 15.061 20.900 1.00 0.00 C ATOM 0 H PHE A 29 43.213 13.954 14.000 1.00 0.00 H new ATOM 0 HA PHE A 29 43.136 12.616 16.543 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.462 13.593 16.708 1.00 0.00 H new ATOM 0 HB3 PHE A 29 44.844 15.169 16.257 1.00 0.00 H new ATOM 0 HD1 PHE A 29 44.595 12.501 18.860 1.00 0.00 H new ATOM 0 HD2 PHE A 29 43.868 16.617 17.879 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.061 12.971 21.235 1.00 0.00 H new ATOM 0 HE2 PHE A 29 43.334 17.091 20.254 1.00 0.00 H new ATOM 0 HZ PHE A 29 43.433 15.266 21.935 1.00 0.00 H new ATOM 451 N ARG A 30 42.220 15.687 15.805 1.00 0.00 N ATOM 452 CA ARG A 30 41.048 16.602 15.931 1.00 0.00 C ATOM 453 C ARG A 30 39.882 16.141 15.050 1.00 0.00 C ATOM 454 O ARG A 30 38.739 16.161 15.462 1.00 0.00 O ATOM 455 CB ARG A 30 41.560 17.962 15.457 1.00 0.00 C ATOM 456 CG ARG A 30 42.477 18.562 16.524 1.00 0.00 C ATOM 457 CD ARG A 30 42.865 19.986 16.120 1.00 0.00 C ATOM 458 NE ARG A 30 43.668 19.824 14.875 1.00 0.00 N ATOM 459 CZ ARG A 30 44.972 19.843 14.932 1.00 0.00 C ATOM 460 NH1 ARG A 30 45.592 19.226 15.902 1.00 0.00 N ATOM 461 NH2 ARG A 30 45.657 20.479 14.021 1.00 0.00 N ATOM 0 H ARG A 30 43.045 16.098 15.369 1.00 0.00 H new ATOM 0 HA ARG A 30 40.669 16.628 16.953 1.00 0.00 H new ATOM 0 HB2 ARG A 30 42.101 17.851 14.517 1.00 0.00 H new ATOM 0 HB3 ARG A 30 40.721 18.631 15.265 1.00 0.00 H new ATOM 0 HG2 ARG A 30 41.972 18.571 17.490 1.00 0.00 H new ATOM 0 HG3 ARG A 30 43.371 17.948 16.638 1.00 0.00 H new ATOM 0 HD2 ARG A 30 41.983 20.601 15.944 1.00 0.00 H new ATOM 0 HD3 ARG A 30 43.444 20.475 16.903 1.00 0.00 H new ATOM 0 HE ARG A 30 43.199 19.698 13.978 1.00 0.00 H new ATOM 0 HH11 ARG A 30 45.057 18.729 16.615 1.00 0.00 H new ATOM 0 HH12 ARG A 30 46.611 19.241 15.947 1.00 0.00 H new ATOM 0 HH21 ARG A 30 45.173 20.962 13.264 1.00 0.00 H new ATOM 0 HH22 ARG A 30 46.676 20.493 14.066 1.00 0.00 H new ATOM 475 N PHE A 31 40.152 15.743 13.838 1.00 0.00 N ATOM 476 CA PHE A 31 39.047 15.306 12.937 1.00 0.00 C ATOM 477 C PHE A 31 38.785 13.805 13.076 1.00 0.00 C ATOM 478 O PHE A 31 39.604 13.060 13.576 1.00 0.00 O ATOM 479 CB PHE A 31 39.538 15.632 11.528 1.00 0.00 C ATOM 480 CG PHE A 31 39.764 17.119 11.407 1.00 0.00 C ATOM 481 CD1 PHE A 31 41.006 17.668 11.743 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.729 17.949 10.959 1.00 0.00 C ATOM 483 CE1 PHE A 31 41.215 19.048 11.632 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.938 19.329 10.848 1.00 0.00 C ATOM 485 CZ PHE A 31 40.180 19.878 11.185 1.00 0.00 C ATOM 0 H PHE A 31 41.087 15.701 13.432 1.00 0.00 H new ATOM 0 HA PHE A 31 38.108 15.806 13.177 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.463 15.094 11.320 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.806 15.303 10.791 1.00 0.00 H new ATOM 0 HD1 PHE A 31 41.804 17.027 12.088 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.770 17.525 10.699 1.00 0.00 H new ATOM 0 HE1 PHE A 31 42.174 19.472 11.891 1.00 0.00 H new ATOM 0 HE2 PHE A 31 38.140 19.970 10.502 1.00 0.00 H new ATOM 0 HZ PHE A 31 40.340 20.943 11.100 1.00 0.00 H new ATOM 495 N LYS A 32 37.644 13.359 12.625 1.00 0.00 N ATOM 496 CA LYS A 32 37.315 11.908 12.712 1.00 0.00 C ATOM 497 C LYS A 32 37.145 11.337 11.303 1.00 0.00 C ATOM 498 O LYS A 32 37.010 12.067 10.340 1.00 0.00 O ATOM 499 CB LYS A 32 35.997 11.841 13.483 1.00 0.00 C ATOM 500 CG LYS A 32 36.232 12.269 14.930 1.00 0.00 C ATOM 501 CD LYS A 32 35.093 11.750 15.808 1.00 0.00 C ATOM 502 CE LYS A 32 35.124 12.468 17.158 1.00 0.00 C ATOM 503 NZ LYS A 32 36.306 11.897 17.865 1.00 0.00 N ATOM 0 H LYS A 32 36.923 13.940 12.198 1.00 0.00 H new ATOM 0 HA LYS A 32 38.097 11.330 13.205 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.257 12.491 13.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.597 10.828 13.453 1.00 0.00 H new ATOM 0 HG2 LYS A 32 37.186 11.879 15.285 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.288 13.356 14.994 1.00 0.00 H new ATOM 0 HD2 LYS A 32 34.135 11.918 15.316 1.00 0.00 H new ATOM 0 HD3 LYS A 32 35.192 10.674 15.953 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.222 13.546 17.031 1.00 0.00 H new ATOM 0 HE3 LYS A 32 34.206 12.295 17.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 36.054 11.691 18.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.602 11.019 17.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 37.088 12.582 17.843 1.00 0.00 H new ATOM 517 N CYS A 33 37.150 10.040 11.167 1.00 0.00 N ATOM 518 CA CYS A 33 36.991 9.439 9.813 1.00 0.00 C ATOM 519 C CYS A 33 35.544 8.990 9.593 1.00 0.00 C ATOM 520 O CYS A 33 35.063 8.074 10.231 1.00 0.00 O ATOM 521 CB CYS A 33 37.934 8.237 9.801 1.00 0.00 C ATOM 522 SG CYS A 33 38.148 7.654 8.101 1.00 0.00 S ATOM 0 H CYS A 33 37.257 9.373 11.931 1.00 0.00 H new ATOM 0 HA CYS A 33 37.223 10.149 9.019 1.00 0.00 H new ATOM 0 HB2 CYS A 33 38.899 8.514 10.226 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.530 7.438 10.423 1.00 0.00 H new ATOM 527 N CYS A 34 34.850 9.627 8.692 1.00 0.00 N ATOM 528 CA CYS A 34 33.436 9.242 8.421 1.00 0.00 C ATOM 529 C CYS A 34 33.224 9.076 6.913 1.00 0.00 C ATOM 530 O CYS A 34 33.615 9.916 6.127 1.00 0.00 O ATOM 531 CB CYS A 34 32.600 10.401 8.962 1.00 0.00 C ATOM 532 SG CYS A 34 32.518 10.287 10.768 1.00 0.00 S ATOM 0 H CYS A 34 35.202 10.401 8.129 1.00 0.00 H new ATOM 0 HA CYS A 34 33.162 8.296 8.888 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.042 11.352 8.666 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.596 10.370 8.538 1.00 0.00 H new ATOM 537 N LYS A 35 32.615 7.997 6.503 1.00 0.00 N ATOM 538 CA LYS A 35 32.391 7.780 5.044 1.00 0.00 C ATOM 539 C LYS A 35 30.961 7.299 4.785 1.00 0.00 C ATOM 540 O LYS A 35 30.320 6.726 5.645 1.00 0.00 O ATOM 541 CB LYS A 35 33.398 6.700 4.652 1.00 0.00 C ATOM 542 CG LYS A 35 33.359 6.484 3.139 1.00 0.00 C ATOM 543 CD LYS A 35 34.269 5.309 2.773 1.00 0.00 C ATOM 544 CE LYS A 35 34.386 5.204 1.252 1.00 0.00 C ATOM 545 NZ LYS A 35 35.092 3.913 1.013 1.00 0.00 N ATOM 0 H LYS A 35 32.264 7.258 7.112 1.00 0.00 H new ATOM 0 HA LYS A 35 32.522 8.695 4.467 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.401 6.995 4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.166 5.768 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.338 6.283 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 35 33.686 7.387 2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.256 5.449 3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.865 4.383 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 35 33.404 5.212 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 35 34.946 6.043 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 35.211 3.767 -0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 36.026 3.938 1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 34.532 3.132 1.411 1.00 0.00 H new ATOM 559 N PHE A 36 30.459 7.525 3.602 1.00 0.00 N ATOM 560 CA PHE A 36 29.072 7.082 3.277 1.00 0.00 C ATOM 561 C PHE A 36 29.105 5.715 2.587 1.00 0.00 C ATOM 562 O PHE A 36 29.924 5.463 1.727 1.00 0.00 O ATOM 563 CB PHE A 36 28.536 8.151 2.324 1.00 0.00 C ATOM 564 CG PHE A 36 27.118 7.816 1.931 1.00 0.00 C ATOM 565 CD1 PHE A 36 26.064 8.090 2.811 1.00 0.00 C ATOM 566 CD2 PHE A 36 26.856 7.231 0.686 1.00 0.00 C ATOM 567 CE1 PHE A 36 24.749 7.781 2.446 1.00 0.00 C ATOM 568 CE2 PHE A 36 25.540 6.921 0.320 1.00 0.00 C ATOM 569 CZ PHE A 36 24.486 7.197 1.200 1.00 0.00 C ATOM 0 H PHE A 36 30.950 7.999 2.844 1.00 0.00 H new ATOM 0 HA PHE A 36 28.449 6.975 4.165 1.00 0.00 H new ATOM 0 HB2 PHE A 36 28.569 9.129 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 36 29.166 8.209 1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 36 26.266 8.540 3.772 1.00 0.00 H new ATOM 0 HD2 PHE A 36 27.669 7.019 0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 36 23.936 7.993 3.125 1.00 0.00 H new ATOM 0 HE2 PHE A 36 25.338 6.469 -0.640 1.00 0.00 H new ATOM 0 HZ PHE A 36 23.471 6.960 0.918 1.00 0.00 H new ATOM 579 N GLN A 37 28.221 4.829 2.959 1.00 0.00 N ATOM 580 CA GLN A 37 28.202 3.481 2.323 1.00 0.00 C ATOM 581 C GLN A 37 26.780 3.121 1.884 1.00 0.00 C ATOM 582 O GLN A 37 26.364 3.600 0.841 1.00 0.00 O ATOM 583 CB GLN A 37 28.687 2.523 3.411 1.00 0.00 C ATOM 584 CG GLN A 37 30.130 2.866 3.787 1.00 0.00 C ATOM 585 CD GLN A 37 30.598 1.945 4.918 1.00 0.00 C ATOM 586 OE1 GLN A 37 29.796 1.297 5.561 1.00 0.00 O ATOM 587 NE2 GLN A 37 31.872 1.860 5.187 1.00 0.00 N ATOM 588 OXT GLN A 37 26.132 2.375 2.598 1.00 0.00 O ATOM 0 H GLN A 37 27.511 4.981 3.676 1.00 0.00 H new ATOM 0 HA GLN A 37 28.828 3.437 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 37 28.044 2.597 4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 37 28.627 1.494 3.057 1.00 0.00 H new ATOM 0 HG2 GLN A 37 30.780 2.752 2.919 1.00 0.00 H new ATOM 0 HG3 GLN A 37 30.197 3.908 4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 37 32.545 2.404 4.647 1.00 0.00 H new ATOM 0 HE22 GLN A 37 32.195 1.249 5.937 1.00 0.00 H new TER 597 GLN A 37