USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 28:sc= 1.19 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00683) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= -1.29 (180deg=-1.57) USER MOD Single : A 20 THR OG1 : rot -133:sc= -0.993 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -0.0616 (180deg=-0.801) USER MOD Single : A 25 THR OG1 : rot 107:sc= 0.527 USER MOD Single : A 26 SER OG : rot 180:sc= 0.04 USER MOD Single : A 28 SER OG : rot -41:sc= -0.084 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -1.98 K(o=-2,f=-7.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -62:sc= 1.16 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0212 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.272 7.864 -1.067 1.00 0.00 N ATOM 43 CA CYS A 4 11.054 7.636 -1.836 1.00 0.00 C ATOM 44 C CYS A 4 10.643 6.168 -1.782 1.00 0.00 C ATOM 45 O CYS A 4 11.351 5.296 -2.287 1.00 0.00 O ATOM 46 CB CYS A 4 11.256 8.067 -3.290 1.00 0.00 C ATOM 47 SG CYS A 4 11.031 9.852 -3.575 1.00 0.00 S ATOM 0 HA CYS A 4 10.258 8.234 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.260 7.783 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.557 7.518 -3.921 1.00 0.00 H new ATOM 52 N THR A 5 9.496 5.902 -1.168 1.00 0.00 N ATOM 53 CA THR A 5 8.990 4.540 -1.049 1.00 0.00 C ATOM 54 C THR A 5 8.412 4.057 -2.375 1.00 0.00 C ATOM 55 O THR A 5 7.416 4.593 -2.861 1.00 0.00 O ATOM 56 CB THR A 5 7.923 4.463 0.044 1.00 0.00 C ATOM 57 OG1 THR A 5 7.090 5.608 0.013 1.00 0.00 O ATOM 58 CG2 THR A 5 8.502 4.354 1.439 1.00 0.00 C ATOM 0 H THR A 5 8.899 6.612 -0.745 1.00 0.00 H new ATOM 0 HA THR A 5 9.824 3.892 -0.779 1.00 0.00 H new ATOM 0 HB THR A 5 7.356 3.557 -0.169 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.060 5.966 -0.899 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.692 4.303 2.166 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.111 3.453 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.121 5.227 1.645 1.00 0.00 H new ATOM 66 N THR A 6 9.043 3.043 -2.956 1.00 0.00 N ATOM 67 CA THR A 6 8.591 2.489 -4.227 1.00 0.00 C ATOM 68 C THR A 6 7.891 1.150 -4.020 1.00 0.00 C ATOM 69 O THR A 6 8.389 0.281 -3.304 1.00 0.00 O ATOM 70 CB THR A 6 9.774 2.316 -5.181 1.00 0.00 C ATOM 71 OG1 THR A 6 10.803 1.556 -4.573 1.00 0.00 O ATOM 72 CG2 THR A 6 10.378 3.630 -5.629 1.00 0.00 C ATOM 0 H THR A 6 9.869 2.588 -2.567 1.00 0.00 H new ATOM 0 HA THR A 6 7.878 3.187 -4.665 1.00 0.00 H new ATOM 0 HB THR A 6 9.368 1.804 -6.053 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.549 1.455 -5.200 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.212 3.436 -6.303 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.622 4.220 -6.147 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.736 4.181 -4.759 1.00 0.00 H new ATOM 80 N GLY A 7 6.733 0.990 -4.652 1.00 0.00 N ATOM 81 CA GLY A 7 5.983 -0.246 -4.525 1.00 0.00 C ATOM 82 C GLY A 7 4.542 -0.099 -4.977 1.00 0.00 C ATOM 83 O GLY A 7 4.199 0.866 -5.659 1.00 0.00 O ATOM 0 H GLY A 7 6.300 1.694 -5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.468 -1.024 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.003 -0.574 -3.486 1.00 0.00 H new ATOM 87 N PRO A 8 3.667 -1.052 -4.611 1.00 0.00 N ATOM 88 CA PRO A 8 2.253 -1.014 -4.993 1.00 0.00 C ATOM 89 C PRO A 8 1.455 0.003 -4.184 1.00 0.00 C ATOM 90 O PRO A 8 0.481 0.573 -4.674 1.00 0.00 O ATOM 91 CB PRO A 8 1.773 -2.433 -4.688 1.00 0.00 C ATOM 92 CG PRO A 8 2.650 -2.893 -3.576 1.00 0.00 C ATOM 93 CD PRO A 8 3.989 -2.243 -3.800 1.00 0.00 C ATOM 0 HA PRO A 8 2.119 -0.713 -6.032 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.723 -2.442 -4.395 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.866 -3.080 -5.561 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.235 -2.607 -2.609 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.740 -3.979 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.464 -1.970 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.676 -2.909 -4.322 1.00 0.00 H new ATOM 101 N CYS A 9 1.872 0.225 -2.941 1.00 0.00 N ATOM 102 CA CYS A 9 1.190 1.173 -2.066 1.00 0.00 C ATOM 103 C CYS A 9 1.895 2.527 -2.063 1.00 0.00 C ATOM 104 O CYS A 9 1.801 3.283 -1.096 1.00 0.00 O ATOM 105 CB CYS A 9 1.118 0.621 -0.641 1.00 0.00 C ATOM 106 SG CYS A 9 0.022 1.565 0.467 1.00 0.00 S ATOM 0 H CYS A 9 2.677 -0.237 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 9 0.179 1.315 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.775 -0.413 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.122 0.608 -0.217 1.00 0.00 H new ATOM 111 N CYS A 10 2.596 2.831 -3.151 1.00 0.00 N ATOM 112 CA CYS A 10 3.311 4.097 -3.269 1.00 0.00 C ATOM 113 C CYS A 10 3.308 4.592 -4.712 1.00 0.00 C ATOM 114 O CYS A 10 3.412 3.802 -5.650 1.00 0.00 O ATOM 115 CB CYS A 10 4.750 3.945 -2.774 1.00 0.00 C ATOM 116 SG CYS A 10 4.899 3.078 -1.179 1.00 0.00 S ATOM 0 H CYS A 10 2.684 2.219 -3.962 1.00 0.00 H new ATOM 0 HA CYS A 10 2.798 4.832 -2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.326 3.404 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.197 4.935 -2.681 1.00 0.00 H new ATOM 121 N ARG A 11 3.191 5.905 -4.881 1.00 0.00 N ATOM 122 CA ARG A 11 3.176 6.506 -6.209 1.00 0.00 C ATOM 123 C ARG A 11 4.595 6.817 -6.681 1.00 0.00 C ATOM 124 O ARG A 11 4.904 7.949 -7.052 1.00 0.00 O ATOM 125 CB ARG A 11 2.334 7.784 -6.203 1.00 0.00 C ATOM 126 CG ARG A 11 1.586 8.025 -7.504 1.00 0.00 C ATOM 127 CD ARG A 11 2.347 8.974 -8.416 1.00 0.00 C ATOM 128 NE ARG A 11 1.453 9.877 -9.136 1.00 0.00 N ATOM 129 CZ ARG A 11 0.582 9.477 -10.060 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.486 8.192 -10.380 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.195 10.364 -10.667 1.00 0.00 N ATOM 0 H ARG A 11 3.105 6.573 -4.115 1.00 0.00 H new ATOM 0 HA ARG A 11 2.732 5.791 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.616 7.732 -5.385 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.984 8.636 -6.004 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.428 7.075 -8.015 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.601 8.438 -7.287 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.052 9.558 -7.824 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.933 8.397 -9.132 1.00 0.00 H new ATOM 0 HE ARG A 11 1.499 10.872 -8.918 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.081 7.505 -9.917 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.183 7.892 -11.089 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.125 11.353 -10.426 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.862 10.058 -11.375 1.00 0.00 H new ATOM 145 N GLN A 12 5.454 5.800 -6.663 1.00 0.00 N ATOM 146 CA GLN A 12 6.845 5.955 -7.088 1.00 0.00 C ATOM 147 C GLN A 12 7.664 6.736 -6.060 1.00 0.00 C ATOM 148 O GLN A 12 8.830 7.051 -6.299 1.00 0.00 O ATOM 149 CB GLN A 12 6.914 6.659 -8.445 1.00 0.00 C ATOM 150 CG GLN A 12 5.904 6.138 -9.454 1.00 0.00 C ATOM 151 CD GLN A 12 6.141 6.680 -10.850 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.953 6.147 -11.606 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.431 7.747 -11.199 1.00 0.00 N ATOM 0 H GLN A 12 5.211 4.857 -6.358 1.00 0.00 H new ATOM 0 HA GLN A 12 7.273 4.956 -7.176 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.751 7.727 -8.299 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.917 6.542 -8.855 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.949 5.049 -9.479 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.899 6.408 -9.129 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.769 8.157 -10.540 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.548 8.157 -12.126 1.00 0.00 H new ATOM 162 N CYS A 13 7.054 7.047 -4.919 1.00 0.00 N ATOM 163 CA CYS A 13 7.738 7.790 -3.866 1.00 0.00 C ATOM 164 C CYS A 13 6.834 7.970 -2.650 1.00 0.00 C ATOM 165 O CYS A 13 7.175 7.552 -1.544 1.00 0.00 O ATOM 166 CB CYS A 13 8.190 9.156 -4.386 1.00 0.00 C ATOM 167 SG CYS A 13 9.070 10.168 -3.152 1.00 0.00 S ATOM 0 H CYS A 13 6.090 6.796 -4.701 1.00 0.00 H new ATOM 0 HA CYS A 13 8.614 7.216 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.840 9.008 -5.248 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.317 9.707 -4.736 1.00 0.00 H new ATOM 172 N LYS A 14 5.682 8.596 -2.863 1.00 0.00 N ATOM 173 CA LYS A 14 4.730 8.833 -1.784 1.00 0.00 C ATOM 174 C LYS A 14 3.862 7.603 -1.543 1.00 0.00 C ATOM 175 O LYS A 14 3.368 6.985 -2.486 1.00 0.00 O ATOM 176 CB LYS A 14 3.847 10.039 -2.111 1.00 0.00 C ATOM 177 CG LYS A 14 3.402 10.818 -0.884 1.00 0.00 C ATOM 178 CD LYS A 14 2.059 11.492 -1.109 1.00 0.00 C ATOM 179 CE LYS A 14 2.205 12.763 -1.930 1.00 0.00 C ATOM 180 NZ LYS A 14 2.723 13.896 -1.114 1.00 0.00 N ATOM 0 H LYS A 14 5.385 8.948 -3.773 1.00 0.00 H new ATOM 0 HA LYS A 14 5.294 9.040 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.392 10.708 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.966 9.697 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.334 10.145 -0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.151 11.570 -0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.386 10.803 -1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.604 11.729 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.880 12.579 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.238 13.034 -2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.760 14.756 -1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.093 14.055 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.678 13.669 -0.772 1.00 0.00 H new ATOM 194 N LEU A 15 3.680 7.253 -0.274 1.00 0.00 N ATOM 195 CA LEU A 15 2.870 6.097 0.092 1.00 0.00 C ATOM 196 C LEU A 15 1.436 6.513 0.402 1.00 0.00 C ATOM 197 O LEU A 15 1.189 7.626 0.867 1.00 0.00 O ATOM 198 CB LEU A 15 3.479 5.384 1.302 1.00 0.00 C ATOM 199 CG LEU A 15 3.532 6.215 2.584 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.215 6.118 3.339 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.688 5.762 3.464 1.00 0.00 C ATOM 0 H LEU A 15 4.083 7.754 0.518 1.00 0.00 H new ATOM 0 HA LEU A 15 2.855 5.412 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.905 4.478 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.492 5.071 1.048 1.00 0.00 H new ATOM 0 HG LEU A 15 3.694 7.258 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.272 6.716 4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.407 6.491 2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.021 5.078 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.711 6.364 4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.555 4.713 3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.627 5.885 2.923 1.00 0.00 H new ATOM 213 N LYS A 16 0.494 5.613 0.139 1.00 0.00 N ATOM 214 CA LYS A 16 -0.916 5.887 0.390 1.00 0.00 C ATOM 215 C LYS A 16 -1.186 6.030 1.886 1.00 0.00 C ATOM 216 O LYS A 16 -0.429 5.522 2.713 1.00 0.00 O ATOM 217 CB LYS A 16 -1.784 4.771 -0.195 1.00 0.00 C ATOM 218 CG LYS A 16 -1.857 4.790 -1.713 1.00 0.00 C ATOM 219 CD LYS A 16 -0.903 3.780 -2.330 1.00 0.00 C ATOM 220 CE LYS A 16 -1.341 3.383 -3.730 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.290 2.236 -3.712 1.00 0.00 N ATOM 0 H LYS A 16 0.682 4.688 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.171 6.829 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.390 3.808 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.792 4.856 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.876 4.571 -2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.616 5.789 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.101 4.202 -2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.852 2.893 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.812 4.236 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.465 3.120 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.007 2.367 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.770 1.352 -3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.757 2.186 -2.784 1.00 0.00 H new ATOM 235 N PRO A 17 -2.276 6.726 2.253 1.00 0.00 N ATOM 236 CA PRO A 17 -2.644 6.934 3.658 1.00 0.00 C ATOM 237 C PRO A 17 -2.972 5.627 4.371 1.00 0.00 C ATOM 238 O PRO A 17 -3.518 4.701 3.773 1.00 0.00 O ATOM 239 CB PRO A 17 -3.888 7.827 3.581 1.00 0.00 C ATOM 240 CG PRO A 17 -4.425 7.624 2.206 1.00 0.00 C ATOM 241 CD PRO A 17 -3.232 7.364 1.332 1.00 0.00 C ATOM 0 HA PRO A 17 -1.826 7.374 4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.622 7.547 4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.634 8.873 3.755 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.120 6.785 2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.973 8.503 1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.480 6.713 0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.832 8.286 0.911 1.00 0.00 H new ATOM 249 N ALA A 18 -2.634 5.562 5.655 1.00 0.00 N ATOM 250 CA ALA A 18 -2.892 4.371 6.454 1.00 0.00 C ATOM 251 C ALA A 18 -4.380 4.044 6.489 1.00 0.00 C ATOM 252 O ALA A 18 -5.196 4.861 6.915 1.00 0.00 O ATOM 253 CB ALA A 18 -2.358 4.559 7.867 1.00 0.00 C ATOM 0 H ALA A 18 -2.181 6.321 6.164 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.374 3.532 5.989 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.557 3.662 8.454 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.283 4.737 7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.851 5.413 8.332 1.00 0.00 H new ATOM 259 N GLY A 19 -4.728 2.842 6.039 1.00 0.00 N ATOM 260 CA GLY A 19 -6.118 2.428 6.028 1.00 0.00 C ATOM 261 C GLY A 19 -6.743 2.521 4.649 1.00 0.00 C ATOM 262 O GLY A 19 -7.962 2.635 4.520 1.00 0.00 O ATOM 0 H GLY A 19 -4.071 2.148 5.682 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.190 1.401 6.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.684 3.049 6.722 1.00 0.00 H new ATOM 266 N THR A 20 -5.908 2.472 3.616 1.00 0.00 N ATOM 267 CA THR A 20 -6.387 2.551 2.241 1.00 0.00 C ATOM 268 C THR A 20 -5.869 1.377 1.417 1.00 0.00 C ATOM 269 O THR A 20 -4.776 0.867 1.663 1.00 0.00 O ATOM 270 CB THR A 20 -5.952 3.870 1.602 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.414 4.972 2.363 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.457 4.045 0.186 1.00 0.00 C ATOM 0 H THR A 20 -4.896 2.378 3.705 1.00 0.00 H new ATOM 0 HA THR A 20 -7.476 2.507 2.259 1.00 0.00 H new ATOM 0 HB THR A 20 -4.863 3.835 1.579 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.819 5.635 1.766 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.112 5.001 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.076 3.237 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.547 4.023 0.183 1.00 0.00 H new ATOM 280 N THR A 21 -6.661 0.952 0.438 1.00 0.00 N ATOM 281 CA THR A 21 -6.283 -0.162 -0.423 1.00 0.00 C ATOM 282 C THR A 21 -4.981 0.137 -1.160 1.00 0.00 C ATOM 283 O THR A 21 -4.549 1.287 -1.236 1.00 0.00 O ATOM 284 CB THR A 21 -7.397 -0.460 -1.430 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.278 0.644 -1.546 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.226 -1.671 -1.062 1.00 0.00 C ATOM 0 H THR A 21 -7.569 1.363 0.221 1.00 0.00 H new ATOM 0 HA THR A 21 -6.130 -1.038 0.207 1.00 0.00 H new ATOM 0 HB THR A 21 -6.888 -0.659 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.982 0.434 -2.195 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.997 -1.827 -1.816 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.584 -2.550 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.695 -1.510 -0.091 1.00 0.00 H new ATOM 294 N CYS A 22 -4.361 -0.907 -1.701 1.00 0.00 N ATOM 295 CA CYS A 22 -3.108 -0.756 -2.433 1.00 0.00 C ATOM 296 C CYS A 22 -2.927 -1.886 -3.441 1.00 0.00 C ATOM 297 O CYS A 22 -2.570 -1.650 -4.595 1.00 0.00 O ATOM 298 CB CYS A 22 -1.926 -0.728 -1.462 1.00 0.00 C ATOM 299 SG CYS A 22 -1.977 -2.031 -0.190 1.00 0.00 S ATOM 0 H CYS A 22 -4.705 -1.866 -1.647 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.145 0.188 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.001 -0.826 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.897 0.244 -0.970 1.00 0.00 H new ATOM 304 N TRP A 23 -3.175 -3.114 -2.997 1.00 0.00 N ATOM 305 CA TRP A 23 -3.040 -4.281 -3.862 1.00 0.00 C ATOM 306 C TRP A 23 -4.406 -4.775 -4.327 1.00 0.00 C ATOM 307 O TRP A 23 -4.945 -5.740 -3.786 1.00 0.00 O ATOM 308 CB TRP A 23 -2.302 -5.402 -3.128 1.00 0.00 C ATOM 309 CG TRP A 23 -1.930 -6.549 -4.017 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.570 -6.483 -5.333 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.883 -7.934 -3.657 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.301 -7.742 -5.812 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.487 -8.650 -4.802 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.137 -8.638 -2.476 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.339 -10.035 -4.800 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.990 -10.013 -2.476 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.594 -10.698 -3.631 1.00 0.00 C ATOM 0 H TRP A 23 -3.470 -3.327 -2.044 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.463 -3.988 -4.739 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.398 -4.996 -2.674 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.929 -5.770 -2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.506 -5.574 -5.912 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.010 -7.965 -6.764 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.442 -8.118 -1.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.034 -10.566 -5.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.184 -10.568 -1.570 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.488 -11.772 -3.598 1.00 0.00 H new ATOM 328 N LYS A 24 -4.960 -4.106 -5.333 1.00 0.00 N ATOM 329 CA LYS A 24 -6.264 -4.478 -5.871 1.00 0.00 C ATOM 330 C LYS A 24 -6.132 -5.615 -6.879 1.00 0.00 C ATOM 331 O LYS A 24 -5.457 -5.479 -7.899 1.00 0.00 O ATOM 332 CB LYS A 24 -6.929 -3.269 -6.532 1.00 0.00 C ATOM 333 CG LYS A 24 -8.421 -3.447 -6.762 1.00 0.00 C ATOM 334 CD LYS A 24 -9.170 -2.134 -6.598 1.00 0.00 C ATOM 335 CE LYS A 24 -8.709 -1.100 -7.612 1.00 0.00 C ATOM 336 NZ LYS A 24 -7.684 -0.182 -7.043 1.00 0.00 N ATOM 0 H LYS A 24 -4.527 -3.304 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.887 -4.820 -5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.768 -2.390 -5.908 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.443 -3.075 -7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.591 -3.842 -7.764 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.814 -4.182 -6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.240 -2.307 -6.714 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.017 -1.750 -5.590 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.298 -1.606 -8.485 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.566 -0.520 -7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.790 0.762 -7.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.811 -0.116 -6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.734 -0.550 -7.252 1.00 0.00 H new ATOM 350 N THR A 25 -6.782 -6.737 -6.586 1.00 0.00 N ATOM 351 CA THR A 25 -6.738 -7.898 -7.466 1.00 0.00 C ATOM 352 C THR A 25 -8.146 -8.341 -7.853 1.00 0.00 C ATOM 353 O THR A 25 -9.135 -7.832 -7.326 1.00 0.00 O ATOM 354 CB THR A 25 -5.997 -9.051 -6.787 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.009 -8.558 -5.900 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.312 -9.981 -7.766 1.00 0.00 C ATOM 0 H THR A 25 -7.345 -6.866 -5.746 1.00 0.00 H new ATOM 0 HA THR A 25 -6.203 -7.615 -8.373 1.00 0.00 H new ATOM 0 HB THR A 25 -6.763 -9.612 -6.253 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.308 -8.683 -4.975 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.805 -10.776 -7.219 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.055 -10.417 -8.435 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.582 -9.421 -8.350 1.00 0.00 H new ATOM 364 N SER A 26 -8.228 -9.293 -8.777 1.00 0.00 N ATOM 365 CA SER A 26 -9.515 -9.805 -9.234 1.00 0.00 C ATOM 366 C SER A 26 -9.929 -11.033 -8.429 1.00 0.00 C ATOM 367 O SER A 26 -10.316 -12.057 -8.992 1.00 0.00 O ATOM 368 CB SER A 26 -9.448 -10.152 -10.723 1.00 0.00 C ATOM 369 OG SER A 26 -8.203 -10.743 -11.054 1.00 0.00 O ATOM 0 H SER A 26 -7.419 -9.725 -9.224 1.00 0.00 H new ATOM 0 HA SER A 26 -10.263 -9.027 -9.083 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.258 -10.836 -10.977 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.595 -9.250 -11.317 1.00 0.00 H new ATOM 0 HG SER A 26 -8.186 -10.957 -12.010 1.00 0.00 H new ATOM 375 N VAL A 27 -9.846 -10.922 -7.107 1.00 0.00 N ATOM 376 CA VAL A 27 -10.213 -12.022 -6.224 1.00 0.00 C ATOM 377 C VAL A 27 -10.063 -11.624 -4.759 1.00 0.00 C ATOM 378 O VAL A 27 -10.882 -11.994 -3.917 1.00 0.00 O ATOM 379 CB VAL A 27 -9.356 -13.274 -6.500 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.884 -12.985 -6.247 1.00 0.00 C ATOM 381 CG2 VAL A 27 -9.830 -14.446 -5.652 1.00 0.00 C ATOM 0 H VAL A 27 -9.528 -10.082 -6.624 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.258 -12.257 -6.426 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.473 -13.544 -7.550 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.297 -13.882 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.553 -12.180 -6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.745 -12.686 -5.208 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.213 -15.320 -5.861 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.748 -14.188 -4.596 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.870 -14.671 -5.890 1.00 0.00 H new ATOM 391 N SER A 28 -9.013 -10.869 -4.464 1.00 0.00 N ATOM 392 CA SER A 28 -8.753 -10.418 -3.101 1.00 0.00 C ATOM 393 C SER A 28 -7.792 -9.234 -3.093 1.00 0.00 C ATOM 394 O SER A 28 -6.721 -9.286 -3.698 1.00 0.00 O ATOM 395 CB SER A 28 -8.177 -11.562 -2.265 1.00 0.00 C ATOM 396 OG SER A 28 -8.753 -12.804 -2.633 1.00 0.00 O ATOM 0 H SER A 28 -8.326 -10.555 -5.150 1.00 0.00 H new ATOM 0 HA SER A 28 -9.699 -10.098 -2.664 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.096 -11.605 -2.398 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.360 -11.372 -1.208 1.00 0.00 H new ATOM 0 HG SER A 28 -9.716 -12.689 -2.776 1.00 0.00 H new ATOM 402 N SER A 29 -8.182 -8.166 -2.404 1.00 0.00 N ATOM 403 CA SER A 29 -7.356 -6.968 -2.317 1.00 0.00 C ATOM 404 C SER A 29 -6.956 -6.688 -0.872 1.00 0.00 C ATOM 405 O SER A 29 -7.746 -6.885 0.051 1.00 0.00 O ATOM 406 CB SER A 29 -8.103 -5.764 -2.894 1.00 0.00 C ATOM 407 OG SER A 29 -9.383 -5.627 -2.302 1.00 0.00 O ATOM 0 H SER A 29 -9.065 -8.106 -1.898 1.00 0.00 H new ATOM 0 HA SER A 29 -6.451 -7.138 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.522 -4.857 -2.726 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.208 -5.880 -3.973 1.00 0.00 H new ATOM 0 HG SER A 29 -9.840 -4.850 -2.686 1.00 0.00 H new ATOM 413 N HIS A 30 -5.724 -6.227 -0.683 1.00 0.00 N ATOM 414 CA HIS A 30 -5.219 -5.919 0.651 1.00 0.00 C ATOM 415 C HIS A 30 -5.279 -4.420 0.923 1.00 0.00 C ATOM 416 O HIS A 30 -5.660 -3.636 0.054 1.00 0.00 O ATOM 417 CB HIS A 30 -3.781 -6.420 0.802 1.00 0.00 C ATOM 418 CG HIS A 30 -3.639 -7.897 0.607 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.605 -8.632 1.150 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.407 -8.780 -0.075 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.744 -9.901 0.809 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.829 -10.017 0.067 1.00 0.00 N ATOM 0 H HIS A 30 -5.057 -6.058 -1.436 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.852 -6.427 1.379 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.147 -5.904 0.081 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.415 -6.156 1.794 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.851 -8.255 1.725 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.307 -8.553 -0.628 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.082 -10.707 1.090 1.00 0.00 H new ATOM 431 N TYR A 31 -4.901 -4.028 2.135 1.00 0.00 N ATOM 432 CA TYR A 31 -4.911 -2.622 2.523 1.00 0.00 C ATOM 433 C TYR A 31 -3.546 -2.193 3.049 1.00 0.00 C ATOM 434 O TYR A 31 -2.653 -3.020 3.236 1.00 0.00 O ATOM 435 CB TYR A 31 -5.982 -2.373 3.587 1.00 0.00 C ATOM 436 CG TYR A 31 -7.377 -2.228 3.021 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.084 -1.041 3.164 1.00 0.00 C ATOM 438 CD2 TYR A 31 -7.985 -3.277 2.344 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.359 -0.904 2.648 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.260 -3.148 1.825 1.00 0.00 C ATOM 441 CZ TYR A 31 -9.942 -1.960 1.980 1.00 0.00 C ATOM 442 OH TYR A 31 -11.211 -1.827 1.464 1.00 0.00 O ATOM 0 H TYR A 31 -4.584 -4.665 2.866 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.142 -2.028 1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.972 -3.197 4.300 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.728 -1.469 4.141 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.630 -0.212 3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.453 -4.209 2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.896 0.025 2.767 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.719 -3.973 1.301 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.474 -2.662 1.023 1.00 0.00 H new ATOM 452 N CYS A 32 -3.391 -0.894 3.286 1.00 0.00 N ATOM 453 CA CYS A 32 -2.134 -0.354 3.791 1.00 0.00 C ATOM 454 C CYS A 32 -2.299 0.163 5.217 1.00 0.00 C ATOM 455 O CYS A 32 -3.350 0.692 5.578 1.00 0.00 O ATOM 456 CB CYS A 32 -1.636 0.770 2.879 1.00 0.00 C ATOM 457 SG CYS A 32 0.024 0.484 2.185 1.00 0.00 S ATOM 0 H CYS A 32 -4.120 -0.196 3.136 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.397 -1.157 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.343 0.899 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.627 1.703 3.442 1.00 0.00 H new ATOM 462 N THR A 33 -1.253 0.008 6.022 1.00 0.00 N ATOM 463 CA THR A 33 -1.284 0.461 7.408 1.00 0.00 C ATOM 464 C THR A 33 -0.451 1.728 7.592 1.00 0.00 C ATOM 465 O THR A 33 -0.046 2.057 8.707 1.00 0.00 O ATOM 466 CB THR A 33 -0.767 -0.640 8.336 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.650 -0.162 9.664 1.00 0.00 O ATOM 468 CG2 THR A 33 0.583 -1.185 7.923 1.00 0.00 C ATOM 0 H THR A 33 -0.375 -0.427 5.739 1.00 0.00 H new ATOM 0 HA THR A 33 -2.318 0.691 7.663 1.00 0.00 H new ATOM 0 HB THR A 33 -1.501 -1.443 8.269 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.003 0.573 9.691 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.891 -1.962 8.623 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.514 -1.607 6.920 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.318 -0.380 7.928 1.00 0.00 H new ATOM 476 N GLY A 34 -0.201 2.437 6.494 1.00 0.00 N ATOM 477 CA GLY A 34 0.581 3.659 6.561 1.00 0.00 C ATOM 478 C GLY A 34 1.922 3.462 7.242 1.00 0.00 C ATOM 479 O GLY A 34 2.497 4.408 7.781 1.00 0.00 O ATOM 0 H GLY A 34 -0.526 2.187 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.743 4.037 5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.014 4.419 7.099 1.00 0.00 H new ATOM 483 N ARG A 35 2.422 2.230 7.220 1.00 0.00 N ATOM 484 CA ARG A 35 3.704 1.914 7.840 1.00 0.00 C ATOM 485 C ARG A 35 4.752 1.583 6.784 1.00 0.00 C ATOM 486 O ARG A 35 5.934 1.882 6.952 1.00 0.00 O ATOM 487 CB ARG A 35 3.549 0.740 8.808 1.00 0.00 C ATOM 488 CG ARG A 35 3.197 1.162 10.225 1.00 0.00 C ATOM 489 CD ARG A 35 2.777 -0.029 11.073 1.00 0.00 C ATOM 490 NE ARG A 35 1.996 0.377 12.239 1.00 0.00 N ATOM 491 CZ ARG A 35 2.511 1.008 13.293 1.00 0.00 C ATOM 492 NH1 ARG A 35 3.803 1.306 13.331 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.730 1.341 14.311 1.00 0.00 N ATOM 0 H ARG A 35 1.959 1.435 6.780 1.00 0.00 H new ATOM 0 HA ARG A 35 4.038 2.791 8.394 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.774 0.071 8.434 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.478 0.171 8.828 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.056 1.652 10.684 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.389 1.894 10.198 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.190 -0.718 10.465 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.664 -0.571 11.402 1.00 0.00 H new ATOM 0 HE ARG A 35 0.998 0.165 12.246 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.408 1.052 12.550 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.191 1.789 14.141 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.736 1.114 14.287 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.123 1.824 15.119 1.00 0.00 H new ATOM 507 N SER A 36 4.310 0.963 5.694 1.00 0.00 N ATOM 508 CA SER A 36 5.208 0.591 4.608 1.00 0.00 C ATOM 509 C SER A 36 4.440 0.426 3.302 1.00 0.00 C ATOM 510 O SER A 36 3.209 0.441 3.289 1.00 0.00 O ATOM 511 CB SER A 36 5.944 -0.707 4.948 1.00 0.00 C ATOM 512 OG SER A 36 7.276 -0.680 4.466 1.00 0.00 O ATOM 0 H SER A 36 3.334 0.708 5.540 1.00 0.00 H new ATOM 0 HA SER A 36 5.937 1.391 4.482 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.948 -0.854 6.028 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.414 -1.554 4.513 1.00 0.00 H new ATOM 0 HG SER A 36 7.725 -1.520 4.698 1.00 0.00 H new ATOM 518 N CYS A 37 5.172 0.269 2.204 1.00 0.00 N ATOM 519 CA CYS A 37 4.556 0.101 0.894 1.00 0.00 C ATOM 520 C CYS A 37 3.907 -1.274 0.769 1.00 0.00 C ATOM 521 O CYS A 37 2.925 -1.444 0.047 1.00 0.00 O ATOM 522 CB CYS A 37 5.596 0.289 -0.212 1.00 0.00 C ATOM 523 SG CYS A 37 4.953 1.117 -1.701 1.00 0.00 S ATOM 0 H CYS A 37 6.192 0.255 2.196 1.00 0.00 H new ATOM 0 HA CYS A 37 3.781 0.860 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.430 0.870 0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.992 -0.687 -0.494 1.00 0.00 H new ATOM 528 N GLU A 38 4.463 -2.252 1.476 1.00 0.00 N ATOM 529 CA GLU A 38 3.938 -3.612 1.444 1.00 0.00 C ATOM 530 C GLU A 38 2.482 -3.645 1.899 1.00 0.00 C ATOM 531 O GLU A 38 2.065 -2.844 2.736 1.00 0.00 O ATOM 532 CB GLU A 38 4.782 -4.529 2.331 1.00 0.00 C ATOM 533 CG GLU A 38 6.133 -4.881 1.729 1.00 0.00 C ATOM 534 CD GLU A 38 7.252 -4.003 2.255 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.855 -4.364 3.287 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.525 -2.954 1.633 1.00 0.00 O ATOM 0 H GLU A 38 5.277 -2.128 2.078 1.00 0.00 H new ATOM 0 HA GLU A 38 3.987 -3.968 0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.938 -4.045 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.228 -5.448 2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.362 -5.924 1.945 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.080 -4.785 0.645 1.00 0.00 H new ATOM 543 N CYS A 39 1.714 -4.575 1.342 1.00 0.00 N ATOM 544 CA CYS A 39 0.304 -4.712 1.691 1.00 0.00 C ATOM 545 C CYS A 39 0.049 -6.026 2.426 1.00 0.00 C ATOM 546 O CYS A 39 -0.235 -7.049 1.803 1.00 0.00 O ATOM 547 CB CYS A 39 -0.562 -4.642 0.432 1.00 0.00 C ATOM 548 SG CYS A 39 -0.313 -3.134 -0.559 1.00 0.00 S ATOM 0 H CYS A 39 2.044 -5.245 0.647 1.00 0.00 H new ATOM 0 HA CYS A 39 0.038 -3.889 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.351 -5.512 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.611 -4.704 0.722 1.00 0.00 H new ATOM 553 N PRO A 40 0.148 -6.016 3.767 1.00 0.00 N ATOM 554 CA PRO A 40 -0.074 -7.214 4.584 1.00 0.00 C ATOM 555 C PRO A 40 -1.390 -7.908 4.250 1.00 0.00 C ATOM 556 O PRO A 40 -2.157 -7.437 3.410 1.00 0.00 O ATOM 557 CB PRO A 40 -0.105 -6.669 6.013 1.00 0.00 C ATOM 558 CG PRO A 40 0.707 -5.422 5.959 1.00 0.00 C ATOM 559 CD PRO A 40 0.482 -4.839 4.591 1.00 0.00 C ATOM 0 HA PRO A 40 0.695 -7.968 4.418 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.125 -6.464 6.337 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.315 -7.385 6.719 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.400 -4.723 6.736 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.763 -5.637 6.123 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.327 -4.108 4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.371 -4.329 4.221 1.00 0.00 H new ATOM 567 N SER A 41 -1.645 -9.032 4.913 1.00 0.00 N ATOM 568 CA SER A 41 -2.869 -9.792 4.687 1.00 0.00 C ATOM 569 C SER A 41 -3.924 -9.449 5.734 1.00 0.00 C ATOM 570 O SER A 41 -4.643 -10.325 6.215 1.00 0.00 O ATOM 571 CB SER A 41 -2.574 -11.293 4.714 1.00 0.00 C ATOM 572 OG SER A 41 -1.646 -11.612 5.737 1.00 0.00 O ATOM 0 H SER A 41 -1.020 -9.436 5.611 1.00 0.00 H new ATOM 0 HA SER A 41 -3.258 -9.523 3.705 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.500 -11.846 4.873 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.177 -11.606 3.748 1.00 0.00 H new ATOM 0 HG SER A 41 -1.475 -12.577 5.735 1.00 0.00 H new ATOM 578 N TYR A 42 -4.011 -8.170 6.082 1.00 0.00 N ATOM 579 CA TYR A 42 -4.979 -7.711 7.072 1.00 0.00 C ATOM 580 C TYR A 42 -6.119 -6.945 6.405 1.00 0.00 C ATOM 581 O TYR A 42 -6.142 -5.714 6.418 1.00 0.00 O ATOM 582 CB TYR A 42 -4.293 -6.824 8.113 1.00 0.00 C ATOM 583 CG TYR A 42 -3.626 -7.601 9.226 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.285 -8.647 9.860 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.339 -7.288 9.643 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.679 -9.359 10.878 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.726 -7.995 10.660 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.400 -9.029 11.274 1.00 0.00 C ATOM 589 OH TYR A 42 -1.793 -9.736 12.286 1.00 0.00 O ATOM 0 H TYR A 42 -3.423 -7.433 5.693 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.396 -8.587 7.569 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.546 -6.205 7.615 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.031 -6.148 8.545 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.287 -8.908 9.552 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.808 -6.478 9.164 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.205 -10.170 11.361 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.724 -7.739 10.972 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.894 -9.378 12.442 1.00 0.00 H new ATOM 599 N PRO A 43 -7.085 -7.667 5.811 1.00 0.00 N ATOM 600 CA PRO A 43 -8.231 -7.049 5.137 1.00 0.00 C ATOM 601 C PRO A 43 -9.192 -6.387 6.119 1.00 0.00 C ATOM 602 O PRO A 43 -8.945 -6.364 7.325 1.00 0.00 O ATOM 603 CB PRO A 43 -8.910 -8.227 4.436 1.00 0.00 C ATOM 604 CG PRO A 43 -8.520 -9.420 5.237 1.00 0.00 C ATOM 605 CD PRO A 43 -7.134 -9.140 5.749 1.00 0.00 C ATOM 0 HA PRO A 43 -7.924 -6.253 4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.993 -8.103 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.577 -8.318 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.215 -9.581 6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.535 -10.322 4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.969 -9.589 6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.370 -9.540 5.082 1.00 0.00 H new ATOM 613 N GLY A 44 -10.289 -5.851 5.595 1.00 0.00 N ATOM 614 CA GLY A 44 -11.271 -5.196 6.440 1.00 0.00 C ATOM 615 C GLY A 44 -12.519 -6.035 6.635 1.00 0.00 C ATOM 616 O GLY A 44 -13.259 -6.235 5.650 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.755 -6.491 7.773 1.00 0.00 O ATOM 0 H GLY A 44 -10.516 -5.858 4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.825 -4.982 7.411 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.546 -4.239 5.998 1.00 0.00 H new