USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.137 USER MOD Single : A 21 THR OG1 : rot -139:sc= -1.59 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -61:sc= 0.275 USER MOD Single : A 26 SER OG : rot -43:sc= 0.923 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.02 USER MOD Single : A 30 HIS : no HE2:sc= -0.0454 K(o=-0.045,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -55:sc= 1.13 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.139 6.897 0.111 1.00 0.00 N ATOM 43 CA CYS A 4 11.186 6.543 -0.935 1.00 0.00 C ATOM 44 C CYS A 4 11.365 5.091 -1.366 1.00 0.00 C ATOM 45 O CYS A 4 12.371 4.735 -1.980 1.00 0.00 O ATOM 46 CB CYS A 4 11.353 7.470 -2.141 1.00 0.00 C ATOM 47 SG CYS A 4 10.719 9.157 -1.875 1.00 0.00 S ATOM 0 HA CYS A 4 10.181 6.661 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.411 7.527 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.840 7.031 -2.997 1.00 0.00 H new ATOM 52 N THR A 5 10.383 4.257 -1.040 1.00 0.00 N ATOM 53 CA THR A 5 10.432 2.843 -1.394 1.00 0.00 C ATOM 54 C THR A 5 9.652 2.577 -2.677 1.00 0.00 C ATOM 55 O THR A 5 8.969 3.461 -3.195 1.00 0.00 O ATOM 56 CB THR A 5 9.871 1.991 -0.255 1.00 0.00 C ATOM 57 OG1 THR A 5 10.088 2.619 0.995 1.00 0.00 O ATOM 58 CG2 THR A 5 10.480 0.608 -0.186 1.00 0.00 C ATOM 0 H THR A 5 9.544 4.536 -0.531 1.00 0.00 H new ATOM 0 HA THR A 5 11.474 2.571 -1.561 1.00 0.00 H new ATOM 0 HB THR A 5 8.806 1.891 -0.467 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.720 2.059 1.711 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.038 0.057 0.644 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.286 0.078 -1.118 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.556 0.691 -0.034 1.00 0.00 H new ATOM 66 N THR A 6 9.757 1.353 -3.185 1.00 0.00 N ATOM 67 CA THR A 6 9.061 0.970 -4.408 1.00 0.00 C ATOM 68 C THR A 6 8.060 -0.149 -4.137 1.00 0.00 C ATOM 69 O THR A 6 8.420 -1.326 -4.118 1.00 0.00 O ATOM 70 CB THR A 6 10.065 0.525 -5.472 1.00 0.00 C ATOM 71 OG1 THR A 6 11.209 -0.055 -4.872 1.00 0.00 O ATOM 72 CG2 THR A 6 10.536 1.657 -6.360 1.00 0.00 C ATOM 0 H THR A 6 10.317 0.610 -2.768 1.00 0.00 H new ATOM 0 HA THR A 6 8.516 1.840 -4.774 1.00 0.00 H new ATOM 0 HB THR A 6 9.532 -0.200 -6.087 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.838 -0.335 -5.570 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.246 1.273 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.681 2.094 -6.877 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.020 2.420 -5.751 1.00 0.00 H new ATOM 80 N GLY A 7 6.803 0.227 -3.928 1.00 0.00 N ATOM 81 CA GLY A 7 5.769 -0.755 -3.661 1.00 0.00 C ATOM 82 C GLY A 7 4.418 -0.340 -4.213 1.00 0.00 C ATOM 83 O GLY A 7 4.206 0.833 -4.519 1.00 0.00 O ATOM 0 H GLY A 7 6.482 1.195 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.058 -1.711 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.687 -0.908 -2.585 1.00 0.00 H new ATOM 87 N PRO A 8 3.476 -1.288 -4.355 1.00 0.00 N ATOM 88 CA PRO A 8 2.137 -0.999 -4.879 1.00 0.00 C ATOM 89 C PRO A 8 1.273 -0.237 -3.878 1.00 0.00 C ATOM 90 O PRO A 8 0.217 -0.715 -3.463 1.00 0.00 O ATOM 91 CB PRO A 8 1.556 -2.389 -5.140 1.00 0.00 C ATOM 92 CG PRO A 8 2.256 -3.279 -4.173 1.00 0.00 C ATOM 93 CD PRO A 8 3.643 -2.715 -4.017 1.00 0.00 C ATOM 0 HA PRO A 8 2.172 -0.362 -5.763 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.478 -2.403 -4.982 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.732 -2.705 -6.168 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.734 -3.302 -3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.291 -4.304 -4.542 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.017 -2.846 -3.002 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.353 -3.205 -4.684 1.00 0.00 H new ATOM 101 N CYS A 9 1.727 0.953 -3.497 1.00 0.00 N ATOM 102 CA CYS A 9 0.994 1.784 -2.546 1.00 0.00 C ATOM 103 C CYS A 9 1.742 3.086 -2.275 1.00 0.00 C ATOM 104 O CYS A 9 1.785 3.565 -1.141 1.00 0.00 O ATOM 105 CB CYS A 9 0.771 1.026 -1.235 1.00 0.00 C ATOM 106 SG CYS A 9 -0.867 1.303 -0.487 1.00 0.00 S ATOM 0 H CYS A 9 2.599 1.364 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 9 0.025 2.025 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.900 -0.041 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.540 1.322 -0.521 1.00 0.00 H new ATOM 111 N CYS A 10 2.330 3.654 -3.323 1.00 0.00 N ATOM 112 CA CYS A 10 3.077 4.900 -3.199 1.00 0.00 C ATOM 113 C CYS A 10 3.013 5.704 -4.493 1.00 0.00 C ATOM 114 O CYS A 10 2.696 5.167 -5.554 1.00 0.00 O ATOM 115 CB CYS A 10 4.535 4.610 -2.839 1.00 0.00 C ATOM 116 SG CYS A 10 4.792 4.146 -1.096 1.00 0.00 S ATOM 0 H CYS A 10 2.303 3.271 -4.268 1.00 0.00 H new ATOM 0 HA CYS A 10 2.622 5.489 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.902 3.805 -3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.135 5.492 -3.061 1.00 0.00 H new ATOM 121 N ARG A 11 3.316 6.995 -4.398 1.00 0.00 N ATOM 122 CA ARG A 11 3.293 7.873 -5.561 1.00 0.00 C ATOM 123 C ARG A 11 4.688 8.012 -6.163 1.00 0.00 C ATOM 124 O ARG A 11 5.118 9.111 -6.515 1.00 0.00 O ATOM 125 CB ARG A 11 2.749 9.250 -5.176 1.00 0.00 C ATOM 126 CG ARG A 11 1.233 9.344 -5.237 1.00 0.00 C ATOM 127 CD ARG A 11 0.691 10.287 -4.175 1.00 0.00 C ATOM 128 NE ARG A 11 -0.727 10.055 -3.910 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.449 10.775 -3.054 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.891 11.772 -2.379 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.733 10.497 -2.872 1.00 0.00 N ATOM 0 H ARG A 11 3.580 7.456 -3.527 1.00 0.00 H new ATOM 0 HA ARG A 11 2.637 7.429 -6.309 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.079 9.493 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.178 10.000 -5.841 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.928 9.692 -6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.800 8.353 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.258 10.159 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.836 11.318 -4.498 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.191 9.297 -4.410 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.096 11.990 -2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.449 12.320 -1.725 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.167 9.732 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.286 11.049 -2.216 1.00 0.00 H new ATOM 145 N GLN A 12 5.392 6.888 -6.276 1.00 0.00 N ATOM 146 CA GLN A 12 6.744 6.875 -6.834 1.00 0.00 C ATOM 147 C GLN A 12 7.758 7.480 -5.863 1.00 0.00 C ATOM 148 O GLN A 12 8.927 7.655 -6.207 1.00 0.00 O ATOM 149 CB GLN A 12 6.782 7.637 -8.160 1.00 0.00 C ATOM 150 CG GLN A 12 5.618 7.316 -9.082 1.00 0.00 C ATOM 151 CD GLN A 12 5.946 7.559 -10.542 1.00 0.00 C ATOM 152 OE1 GLN A 12 5.772 6.678 -11.385 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.424 8.759 -10.850 1.00 0.00 N ATOM 0 H GLN A 12 5.048 5.972 -5.988 1.00 0.00 H new ATOM 0 HA GLN A 12 7.016 5.834 -7.007 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.786 8.707 -7.954 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.715 7.408 -8.674 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.329 6.274 -8.947 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.758 7.924 -8.801 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.552 9.460 -10.120 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.663 8.980 -11.817 1.00 0.00 H new ATOM 162 N CYS A 13 7.309 7.797 -4.651 1.00 0.00 N ATOM 163 CA CYS A 13 8.184 8.380 -3.641 1.00 0.00 C ATOM 164 C CYS A 13 7.427 8.622 -2.339 1.00 0.00 C ATOM 165 O CYS A 13 7.960 8.410 -1.250 1.00 0.00 O ATOM 166 CB CYS A 13 8.782 9.694 -4.149 1.00 0.00 C ATOM 167 SG CYS A 13 10.548 9.911 -3.752 1.00 0.00 S ATOM 0 H CYS A 13 6.345 7.660 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 13 8.991 7.674 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.655 9.744 -5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.220 10.525 -3.723 1.00 0.00 H new ATOM 172 N LYS A 14 6.181 9.068 -2.459 1.00 0.00 N ATOM 173 CA LYS A 14 5.350 9.340 -1.292 1.00 0.00 C ATOM 174 C LYS A 14 4.658 8.070 -0.807 1.00 0.00 C ATOM 175 O LYS A 14 4.685 7.041 -1.482 1.00 0.00 O ATOM 176 CB LYS A 14 4.306 10.409 -1.620 1.00 0.00 C ATOM 177 CG LYS A 14 4.888 11.640 -2.295 1.00 0.00 C ATOM 178 CD LYS A 14 5.170 12.746 -1.291 1.00 0.00 C ATOM 179 CE LYS A 14 6.283 13.664 -1.770 1.00 0.00 C ATOM 180 NZ LYS A 14 7.596 13.306 -1.167 1.00 0.00 N ATOM 0 H LYS A 14 5.724 9.249 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 14 5.997 9.706 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.545 9.975 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.806 10.711 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.810 11.372 -2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.193 12.003 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.263 13.328 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.447 12.307 -0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.356 13.610 -2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.037 14.695 -1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.328 13.955 -1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.535 13.382 -0.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.844 12.330 -1.429 1.00 0.00 H new ATOM 194 N LEU A 15 4.039 8.151 0.366 1.00 0.00 N ATOM 195 CA LEU A 15 3.339 7.009 0.943 1.00 0.00 C ATOM 196 C LEU A 15 1.833 7.256 0.976 1.00 0.00 C ATOM 197 O LEU A 15 1.372 8.262 1.516 1.00 0.00 O ATOM 198 CB LEU A 15 3.857 6.728 2.357 1.00 0.00 C ATOM 199 CG LEU A 15 4.320 5.292 2.605 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.237 4.303 2.202 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.610 5.010 1.849 1.00 0.00 C ATOM 0 H LEU A 15 4.008 8.996 0.936 1.00 0.00 H new ATOM 0 HA LEU A 15 3.532 6.139 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.688 7.402 2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.068 6.967 3.070 1.00 0.00 H new ATOM 0 HG LEU A 15 4.513 5.172 3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.586 3.287 2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.337 4.490 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.011 4.423 1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.925 3.984 2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.443 5.149 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.387 5.696 2.187 1.00 0.00 H new ATOM 213 N LYS A 16 1.073 6.333 0.397 1.00 0.00 N ATOM 214 CA LYS A 16 -0.380 6.453 0.363 1.00 0.00 C ATOM 215 C LYS A 16 -0.955 6.501 1.777 1.00 0.00 C ATOM 216 O LYS A 16 -0.307 6.077 2.734 1.00 0.00 O ATOM 217 CB LYS A 16 -0.991 5.283 -0.413 1.00 0.00 C ATOM 218 CG LYS A 16 -1.457 5.659 -1.810 1.00 0.00 C ATOM 219 CD LYS A 16 -1.506 4.447 -2.726 1.00 0.00 C ATOM 220 CE LYS A 16 -1.579 4.856 -4.188 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.911 3.865 -5.076 1.00 0.00 N ATOM 0 H LYS A 16 1.438 5.495 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.632 7.385 -0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.255 4.483 -0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.837 4.887 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.446 6.115 -1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.784 6.407 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.622 3.831 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.372 3.835 -2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.623 4.963 -4.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.110 5.832 -4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.983 4.181 -6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.091 3.782 -4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.374 2.939 -4.974 1.00 0.00 H new ATOM 235 N PRO A 17 -2.185 7.022 1.927 1.00 0.00 N ATOM 236 CA PRO A 17 -2.846 7.124 3.233 1.00 0.00 C ATOM 237 C PRO A 17 -3.126 5.757 3.848 1.00 0.00 C ATOM 238 O PRO A 17 -3.434 4.798 3.141 1.00 0.00 O ATOM 239 CB PRO A 17 -4.160 7.849 2.921 1.00 0.00 C ATOM 240 CG PRO A 17 -4.390 7.622 1.466 1.00 0.00 C ATOM 241 CD PRO A 17 -3.027 7.549 0.839 1.00 0.00 C ATOM 0 HA PRO A 17 -2.223 7.644 3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.981 7.451 3.517 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.087 8.913 3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.947 6.700 1.298 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.976 8.432 1.032 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.018 6.893 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.685 8.528 0.503 1.00 0.00 H new ATOM 249 N ALA A 18 -3.017 5.677 5.170 1.00 0.00 N ATOM 250 CA ALA A 18 -3.258 4.429 5.883 1.00 0.00 C ATOM 251 C ALA A 18 -4.671 3.914 5.626 1.00 0.00 C ATOM 252 O ALA A 18 -5.541 4.658 5.173 1.00 0.00 O ATOM 253 CB ALA A 18 -3.028 4.621 7.375 1.00 0.00 C ATOM 0 H ALA A 18 -2.763 6.462 5.769 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.554 3.685 5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.212 3.681 7.895 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.999 4.936 7.547 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.709 5.384 7.753 1.00 0.00 H new ATOM 259 N GLY A 19 -4.891 2.636 5.918 1.00 0.00 N ATOM 260 CA GLY A 19 -6.200 2.044 5.711 1.00 0.00 C ATOM 261 C GLY A 19 -6.658 2.132 4.268 1.00 0.00 C ATOM 262 O GLY A 19 -7.856 2.099 3.988 1.00 0.00 O ATOM 0 H GLY A 19 -4.187 2.000 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.174 0.998 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.927 2.545 6.350 1.00 0.00 H new ATOM 266 N THR A 20 -5.703 2.245 3.349 1.00 0.00 N ATOM 267 CA THR A 20 -6.017 2.338 1.928 1.00 0.00 C ATOM 268 C THR A 20 -5.546 1.093 1.184 1.00 0.00 C ATOM 269 O THR A 20 -4.347 0.829 1.091 1.00 0.00 O ATOM 270 CB THR A 20 -5.369 3.584 1.322 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.787 4.750 2.010 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.693 3.774 -0.144 1.00 0.00 C ATOM 0 H THR A 20 -4.706 2.274 3.564 1.00 0.00 H new ATOM 0 HA THR A 20 -7.100 2.413 1.825 1.00 0.00 H new ATOM 0 HB THR A 20 -4.295 3.430 1.422 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.192 4.911 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.202 4.675 -0.511 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.339 2.912 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.771 3.872 -0.269 1.00 0.00 H new ATOM 280 N THR A 21 -6.497 0.332 0.655 1.00 0.00 N ATOM 281 CA THR A 21 -6.182 -0.887 -0.082 1.00 0.00 C ATOM 282 C THR A 21 -5.302 -0.583 -1.290 1.00 0.00 C ATOM 283 O THR A 21 -5.121 0.576 -1.664 1.00 0.00 O ATOM 284 CB THR A 21 -7.467 -1.580 -0.535 1.00 0.00 C ATOM 285 OG1 THR A 21 -7.184 -2.584 -1.493 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.473 -0.630 -1.149 1.00 0.00 C ATOM 0 H THR A 21 -7.494 0.538 0.723 1.00 0.00 H new ATOM 0 HA THR A 21 -5.634 -1.552 0.585 1.00 0.00 H new ATOM 0 HB THR A 21 -7.900 -2.008 0.369 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.861 -2.561 -2.201 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.362 -1.185 -1.449 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.749 0.130 -0.418 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.033 -0.149 -2.023 1.00 0.00 H new ATOM 294 N CYS A 22 -4.756 -1.632 -1.895 1.00 0.00 N ATOM 295 CA CYS A 22 -3.895 -1.481 -3.062 1.00 0.00 C ATOM 296 C CYS A 22 -4.169 -2.577 -4.086 1.00 0.00 C ATOM 297 O CYS A 22 -4.310 -2.305 -5.278 1.00 0.00 O ATOM 298 CB CYS A 22 -2.423 -1.514 -2.643 1.00 0.00 C ATOM 299 SG CYS A 22 -2.017 -2.833 -1.453 1.00 0.00 S ATOM 0 H CYS A 22 -4.895 -2.597 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.114 -0.517 -3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.806 -1.640 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.159 -0.551 -2.206 1.00 0.00 H new ATOM 304 N TRP A 23 -4.244 -3.817 -3.613 1.00 0.00 N ATOM 305 CA TRP A 23 -4.502 -4.954 -4.488 1.00 0.00 C ATOM 306 C TRP A 23 -6.000 -5.179 -4.661 1.00 0.00 C ATOM 307 O TRP A 23 -6.791 -4.869 -3.770 1.00 0.00 O ATOM 308 CB TRP A 23 -3.848 -6.217 -3.924 1.00 0.00 C ATOM 309 CG TRP A 23 -3.293 -7.121 -4.982 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.701 -6.746 -6.153 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.281 -8.553 -4.966 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.320 -7.856 -6.866 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.665 -8.978 -6.159 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.730 -9.518 -4.059 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.488 -10.325 -6.467 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.553 -10.854 -4.366 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.937 -11.247 -5.561 1.00 0.00 C ATOM 0 H TRP A 23 -4.130 -4.059 -2.629 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.070 -4.734 -5.464 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.046 -5.930 -3.244 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.583 -6.766 -3.336 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.554 -5.725 -6.472 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.856 -7.847 -7.774 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.206 -9.225 -3.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.013 -10.631 -7.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.896 -11.608 -3.673 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.814 -12.299 -5.772 1.00 0.00 H new ATOM 328 N LYS A 24 -6.384 -5.719 -5.813 1.00 0.00 N ATOM 329 CA LYS A 24 -7.788 -5.985 -6.104 1.00 0.00 C ATOM 330 C LYS A 24 -7.947 -6.626 -7.478 1.00 0.00 C ATOM 331 O LYS A 24 -8.160 -5.936 -8.475 1.00 0.00 O ATOM 332 CB LYS A 24 -8.601 -4.690 -6.037 1.00 0.00 C ATOM 333 CG LYS A 24 -10.009 -4.883 -5.499 1.00 0.00 C ATOM 334 CD LYS A 24 -10.517 -3.629 -4.807 1.00 0.00 C ATOM 335 CE LYS A 24 -12.020 -3.685 -4.586 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.522 -2.479 -3.870 1.00 0.00 N ATOM 0 H LYS A 24 -5.742 -5.981 -6.561 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.162 -6.680 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.075 -3.973 -5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.659 -4.255 -7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.680 -5.145 -6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.021 -5.717 -4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.011 -3.511 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.269 -2.754 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.525 -3.773 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.270 -4.578 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.551 -2.556 -3.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.059 -2.409 -2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.307 -1.629 -4.429 1.00 0.00 H new ATOM 350 N THR A 25 -7.841 -7.951 -7.525 1.00 0.00 N ATOM 351 CA THR A 25 -7.973 -8.682 -8.780 1.00 0.00 C ATOM 352 C THR A 25 -8.955 -9.841 -8.635 1.00 0.00 C ATOM 353 O THR A 25 -8.591 -11.005 -8.802 1.00 0.00 O ATOM 354 CB THR A 25 -6.610 -9.202 -9.238 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.727 -9.908 -10.461 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.954 -10.127 -8.236 1.00 0.00 C ATOM 0 H THR A 25 -7.664 -8.539 -6.710 1.00 0.00 H new ATOM 0 HA THR A 25 -8.361 -7.996 -9.533 1.00 0.00 H new ATOM 0 HB THR A 25 -5.987 -8.315 -9.352 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.324 -10.676 -10.340 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.991 -10.459 -8.624 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.803 -9.597 -7.296 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.595 -10.992 -8.066 1.00 0.00 H new ATOM 364 N SER A 26 -10.205 -9.509 -8.327 1.00 0.00 N ATOM 365 CA SER A 26 -11.251 -10.515 -8.162 1.00 0.00 C ATOM 366 C SER A 26 -10.800 -11.637 -7.230 1.00 0.00 C ATOM 367 O SER A 26 -11.163 -12.797 -7.420 1.00 0.00 O ATOM 368 CB SER A 26 -11.646 -11.096 -9.521 1.00 0.00 C ATOM 369 OG SER A 26 -10.724 -12.087 -9.940 1.00 0.00 O ATOM 0 H SER A 26 -10.520 -8.549 -8.186 1.00 0.00 H new ATOM 0 HA SER A 26 -12.116 -10.026 -7.713 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.645 -11.527 -9.459 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.689 -10.298 -10.262 1.00 0.00 H new ATOM 0 HG SER A 26 -9.810 -11.780 -9.763 1.00 0.00 H new ATOM 375 N VAL A 27 -10.008 -11.283 -6.222 1.00 0.00 N ATOM 376 CA VAL A 27 -9.512 -12.264 -5.264 1.00 0.00 C ATOM 377 C VAL A 27 -9.515 -11.703 -3.848 1.00 0.00 C ATOM 378 O VAL A 27 -10.000 -12.343 -2.915 1.00 0.00 O ATOM 379 CB VAL A 27 -8.086 -12.726 -5.618 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.110 -13.670 -6.811 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.189 -11.529 -5.895 1.00 0.00 C ATOM 0 H VAL A 27 -9.697 -10.327 -6.048 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.186 -13.119 -5.313 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.678 -13.267 -4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.093 -13.985 -7.046 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.715 -14.544 -6.571 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.539 -13.157 -7.672 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.186 -11.876 -6.143 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.593 -10.958 -6.731 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.145 -10.895 -5.010 1.00 0.00 H new ATOM 391 N SER A 28 -8.971 -10.503 -3.696 1.00 0.00 N ATOM 392 CA SER A 28 -8.907 -9.848 -2.394 1.00 0.00 C ATOM 393 C SER A 28 -8.218 -8.492 -2.499 1.00 0.00 C ATOM 394 O SER A 28 -7.908 -8.025 -3.595 1.00 0.00 O ATOM 395 CB SER A 28 -8.165 -10.732 -1.388 1.00 0.00 C ATOM 396 OG SER A 28 -8.763 -10.658 -0.105 1.00 0.00 O ATOM 0 H SER A 28 -8.566 -9.961 -4.460 1.00 0.00 H new ATOM 0 HA SER A 28 -9.928 -9.691 -2.046 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.169 -11.765 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.122 -10.420 -1.325 1.00 0.00 H new ATOM 0 HG SER A 28 -8.272 -11.233 0.519 1.00 0.00 H new ATOM 402 N SER A 29 -7.979 -7.865 -1.352 1.00 0.00 N ATOM 403 CA SER A 29 -7.325 -6.562 -1.314 1.00 0.00 C ATOM 404 C SER A 29 -6.421 -6.444 -0.091 1.00 0.00 C ATOM 405 O SER A 29 -6.691 -7.037 0.953 1.00 0.00 O ATOM 406 CB SER A 29 -8.370 -5.444 -1.300 1.00 0.00 C ATOM 407 OG SER A 29 -9.611 -5.899 -1.812 1.00 0.00 O ATOM 0 H SER A 29 -8.228 -8.238 -0.436 1.00 0.00 H new ATOM 0 HA SER A 29 -6.711 -6.464 -2.209 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.505 -5.081 -0.281 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.015 -4.602 -1.894 1.00 0.00 H new ATOM 0 HG SER A 29 -10.262 -5.167 -1.791 1.00 0.00 H new ATOM 413 N HIS A 30 -5.345 -5.675 -0.229 1.00 0.00 N ATOM 414 CA HIS A 30 -4.400 -5.480 0.865 1.00 0.00 C ATOM 415 C HIS A 30 -4.482 -4.057 1.409 1.00 0.00 C ATOM 416 O HIS A 30 -4.045 -3.107 0.759 1.00 0.00 O ATOM 417 CB HIS A 30 -2.976 -5.777 0.394 1.00 0.00 C ATOM 418 CG HIS A 30 -2.730 -7.227 0.112 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.532 -7.854 0.384 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.536 -8.175 -0.422 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.612 -9.125 0.029 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.818 -9.345 -0.462 1.00 0.00 N ATOM 0 H HIS A 30 -5.106 -5.177 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.662 -6.171 1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.772 -5.200 -0.508 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.272 -5.438 1.154 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.712 -7.407 0.795 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.554 -8.037 -0.755 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.825 -9.858 0.124 1.00 0.00 H new ATOM 431 N TYR A 31 -5.044 -3.919 2.605 1.00 0.00 N ATOM 432 CA TYR A 31 -5.182 -2.612 3.239 1.00 0.00 C ATOM 433 C TYR A 31 -3.830 -2.093 3.717 1.00 0.00 C ATOM 434 O TYR A 31 -3.243 -2.635 4.653 1.00 0.00 O ATOM 435 CB TYR A 31 -6.156 -2.694 4.416 1.00 0.00 C ATOM 436 CG TYR A 31 -7.590 -2.396 4.039 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.147 -2.925 2.882 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.385 -1.587 4.840 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.457 -2.656 2.533 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.696 -1.313 4.498 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.227 -1.849 3.345 1.00 0.00 C ATOM 442 OH TYR A 31 -11.532 -1.579 3.002 1.00 0.00 O ATOM 0 H TYR A 31 -5.411 -4.695 3.155 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.576 -1.916 2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.104 -3.692 4.851 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.839 -1.993 5.188 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.547 -3.557 2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.972 -1.165 5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.875 -3.075 1.630 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.301 -0.682 5.132 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.935 -0.997 3.680 1.00 0.00 H new ATOM 452 N CYS A 32 -3.342 -1.039 3.070 1.00 0.00 N ATOM 453 CA CYS A 32 -2.059 -0.448 3.433 1.00 0.00 C ATOM 454 C CYS A 32 -2.153 0.263 4.778 1.00 0.00 C ATOM 455 O CYS A 32 -3.161 0.898 5.087 1.00 0.00 O ATOM 456 CB CYS A 32 -1.601 0.535 2.355 1.00 0.00 C ATOM 457 SG CYS A 32 -1.086 -0.255 0.795 1.00 0.00 S ATOM 0 H CYS A 32 -3.815 -0.577 2.293 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.327 -1.251 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.413 1.232 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.769 1.122 2.744 1.00 0.00 H new ATOM 462 N THR A 33 -1.095 0.153 5.576 1.00 0.00 N ATOM 463 CA THR A 33 -1.060 0.787 6.888 1.00 0.00 C ATOM 464 C THR A 33 -0.381 2.154 6.824 1.00 0.00 C ATOM 465 O THR A 33 0.030 2.700 7.847 1.00 0.00 O ATOM 466 CB THR A 33 -0.330 -0.110 7.889 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.132 0.567 9.118 1.00 0.00 O ATOM 468 CG2 THR A 33 1.023 -0.576 7.398 1.00 0.00 C ATOM 0 H THR A 33 -0.252 -0.369 5.337 1.00 0.00 H new ATOM 0 HA THR A 33 -2.089 0.932 7.218 1.00 0.00 H new ATOM 0 HB THR A 33 -0.972 -0.982 8.018 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.344 1.408 8.955 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.487 -1.208 8.155 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.899 -1.145 6.477 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.659 0.289 7.208 1.00 0.00 H new ATOM 476 N GLY A 34 -0.268 2.705 5.616 1.00 0.00 N ATOM 477 CA GLY A 34 0.361 4.004 5.448 1.00 0.00 C ATOM 478 C GLY A 34 1.717 4.091 6.124 1.00 0.00 C ATOM 479 O GLY A 34 2.160 5.176 6.502 1.00 0.00 O ATOM 0 H GLY A 34 -0.600 2.275 4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.476 4.212 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.293 4.775 5.855 1.00 0.00 H new ATOM 483 N ARG A 35 2.376 2.947 6.277 1.00 0.00 N ATOM 484 CA ARG A 35 3.688 2.901 6.913 1.00 0.00 C ATOM 485 C ARG A 35 4.791 2.715 5.877 1.00 0.00 C ATOM 486 O ARG A 35 5.897 3.232 6.033 1.00 0.00 O ATOM 487 CB ARG A 35 3.740 1.768 7.939 1.00 0.00 C ATOM 488 CG ARG A 35 4.616 2.076 9.142 1.00 0.00 C ATOM 489 CD ARG A 35 4.057 1.456 10.412 1.00 0.00 C ATOM 490 NE ARG A 35 3.024 2.291 11.020 1.00 0.00 N ATOM 491 CZ ARG A 35 2.625 2.174 12.284 1.00 0.00 C ATOM 492 NH1 ARG A 35 3.169 1.259 13.077 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.679 2.974 12.758 1.00 0.00 N ATOM 0 H ARG A 35 2.024 2.040 5.970 1.00 0.00 H new ATOM 0 HA ARG A 35 3.850 3.851 7.421 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.728 1.553 8.282 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.110 0.865 7.453 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.624 1.700 8.965 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.696 3.156 9.268 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.642 0.474 10.184 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.866 1.302 11.126 1.00 0.00 H new ATOM 0 HE ARG A 35 2.583 3.006 10.442 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.897 0.641 12.718 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.859 1.174 14.045 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.257 3.679 12.154 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.373 2.884 13.727 1.00 0.00 H new ATOM 507 N SER A 36 4.483 1.974 4.818 1.00 0.00 N ATOM 508 CA SER A 36 5.449 1.720 3.756 1.00 0.00 C ATOM 509 C SER A 36 4.744 1.441 2.433 1.00 0.00 C ATOM 510 O SER A 36 3.520 1.313 2.384 1.00 0.00 O ATOM 511 CB SER A 36 6.347 0.539 4.127 1.00 0.00 C ATOM 512 OG SER A 36 5.599 -0.501 4.733 1.00 0.00 O ATOM 0 H SER A 36 3.572 1.539 4.672 1.00 0.00 H new ATOM 0 HA SER A 36 6.064 2.612 3.638 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.843 0.161 3.233 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.129 0.873 4.809 1.00 0.00 H new ATOM 0 HG SER A 36 6.196 -1.245 4.959 1.00 0.00 H new ATOM 518 N CYS A 37 5.524 1.348 1.361 1.00 0.00 N ATOM 519 CA CYS A 37 4.975 1.084 0.036 1.00 0.00 C ATOM 520 C CYS A 37 4.499 -0.360 -0.078 1.00 0.00 C ATOM 521 O CYS A 37 3.553 -0.657 -0.808 1.00 0.00 O ATOM 522 CB CYS A 37 6.023 1.374 -1.040 1.00 0.00 C ATOM 523 SG CYS A 37 6.543 3.119 -1.121 1.00 0.00 S ATOM 0 H CYS A 37 6.538 1.452 1.384 1.00 0.00 H new ATOM 0 HA CYS A 37 4.119 1.742 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.900 0.753 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.623 1.080 -2.010 1.00 0.00 H new ATOM 528 N GLU A 38 5.160 -1.255 0.649 1.00 0.00 N ATOM 529 CA GLU A 38 4.804 -2.669 0.629 1.00 0.00 C ATOM 530 C GLU A 38 3.364 -2.875 1.086 1.00 0.00 C ATOM 531 O GLU A 38 2.883 -2.186 1.985 1.00 0.00 O ATOM 532 CB GLU A 38 5.754 -3.468 1.523 1.00 0.00 C ATOM 533 CG GLU A 38 7.215 -3.349 1.119 1.00 0.00 C ATOM 534 CD GLU A 38 7.470 -3.833 -0.295 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.060 -4.968 -0.617 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.078 -3.076 -1.081 1.00 0.00 O ATOM 0 H GLU A 38 5.945 -1.026 1.259 1.00 0.00 H new ATOM 0 HA GLU A 38 4.895 -3.026 -0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.642 -3.129 2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.464 -4.518 1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.528 -2.309 1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.828 -3.925 1.812 1.00 0.00 H new ATOM 543 N CYS A 39 2.680 -3.827 0.459 1.00 0.00 N ATOM 544 CA CYS A 39 1.294 -4.124 0.801 1.00 0.00 C ATOM 545 C CYS A 39 1.202 -5.392 1.648 1.00 0.00 C ATOM 546 O CYS A 39 1.117 -6.498 1.115 1.00 0.00 O ATOM 547 CB CYS A 39 0.459 -4.286 -0.470 1.00 0.00 C ATOM 548 SG CYS A 39 0.000 -2.711 -1.264 1.00 0.00 S ATOM 0 H CYS A 39 3.063 -4.406 -0.288 1.00 0.00 H new ATOM 0 HA CYS A 39 0.902 -3.290 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.017 -4.891 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.450 -4.837 -0.227 1.00 0.00 H new ATOM 553 N PRO A 40 1.219 -5.249 2.985 1.00 0.00 N ATOM 554 CA PRO A 40 1.137 -6.392 3.901 1.00 0.00 C ATOM 555 C PRO A 40 -0.223 -7.080 3.847 1.00 0.00 C ATOM 556 O PRO A 40 -1.187 -6.530 3.315 1.00 0.00 O ATOM 557 CB PRO A 40 1.366 -5.766 5.280 1.00 0.00 C ATOM 558 CG PRO A 40 0.969 -4.340 5.122 1.00 0.00 C ATOM 559 CD PRO A 40 1.318 -3.967 3.708 1.00 0.00 C ATOM 0 HA PRO A 40 1.860 -7.168 3.648 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.766 -6.261 6.044 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.408 -5.855 5.586 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.097 -4.209 5.308 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.498 -3.707 5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.629 -3.224 3.306 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.320 -3.543 3.639 1.00 0.00 H new ATOM 567 N SER A 41 -0.293 -8.286 4.401 1.00 0.00 N ATOM 568 CA SER A 41 -1.535 -9.050 4.416 1.00 0.00 C ATOM 569 C SER A 41 -2.403 -8.654 5.607 1.00 0.00 C ATOM 570 O SER A 41 -2.769 -9.494 6.430 1.00 0.00 O ATOM 571 CB SER A 41 -1.234 -10.549 4.461 1.00 0.00 C ATOM 572 OG SER A 41 -0.607 -10.980 3.265 1.00 0.00 O ATOM 0 H SER A 41 0.496 -8.755 4.846 1.00 0.00 H new ATOM 0 HA SER A 41 -2.084 -8.825 3.501 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.590 -10.768 5.312 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.160 -11.105 4.610 1.00 0.00 H new ATOM 0 HG SER A 41 -0.424 -11.941 3.320 1.00 0.00 H new ATOM 578 N TYR A 42 -2.730 -7.369 5.693 1.00 0.00 N ATOM 579 CA TYR A 42 -3.555 -6.860 6.782 1.00 0.00 C ATOM 580 C TYR A 42 -4.867 -6.288 6.249 1.00 0.00 C ATOM 581 O TYR A 42 -5.073 -5.075 6.252 1.00 0.00 O ATOM 582 CB TYR A 42 -2.797 -5.788 7.567 1.00 0.00 C ATOM 583 CG TYR A 42 -1.821 -6.350 8.575 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.532 -5.844 8.680 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.190 -7.388 9.423 1.00 0.00 C ATOM 586 CE1 TYR A 42 0.363 -6.356 9.601 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.301 -7.905 10.346 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.026 -7.386 10.431 1.00 0.00 C ATOM 589 OH TYR A 42 0.861 -7.898 11.349 1.00 0.00 O ATOM 0 H TYR A 42 -2.436 -6.660 5.021 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.786 -7.691 7.449 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.256 -5.151 6.867 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.516 -5.153 8.085 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.224 -5.037 8.032 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.188 -7.797 9.359 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.362 -5.951 9.670 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.603 -8.712 10.998 1.00 0.00 H new ATOM 0 HH TYR A 42 0.429 -8.617 11.855 1.00 0.00 H new ATOM 599 N PRO A 43 -5.777 -7.161 5.782 1.00 0.00 N ATOM 600 CA PRO A 43 -7.074 -6.738 5.244 1.00 0.00 C ATOM 601 C PRO A 43 -8.004 -6.204 6.328 1.00 0.00 C ATOM 602 O PRO A 43 -7.650 -6.180 7.507 1.00 0.00 O ATOM 603 CB PRO A 43 -7.643 -8.021 4.635 1.00 0.00 C ATOM 604 CG PRO A 43 -6.989 -9.122 5.395 1.00 0.00 C ATOM 605 CD PRO A 43 -5.612 -8.627 5.741 1.00 0.00 C ATOM 0 HA PRO A 43 -6.972 -5.921 4.529 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.728 -8.060 4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.419 -8.087 3.570 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.554 -9.364 6.295 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.938 -10.032 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.272 -9.020 6.699 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.877 -8.928 4.994 1.00 0.00 H new ATOM 613 N GLY A 44 -9.194 -5.776 5.921 1.00 0.00 N ATOM 614 CA GLY A 44 -10.157 -5.249 6.871 1.00 0.00 C ATOM 615 C GLY A 44 -11.452 -4.823 6.208 1.00 0.00 C ATOM 616 O GLY A 44 -12.145 -3.947 6.766 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.773 -5.366 5.130 1.00 0.00 O ATOM 0 H GLY A 44 -9.509 -5.784 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.371 -6.006 7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.721 -4.396 7.391 1.00 0.00 H new