USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 -150:sc= -0.157 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0109 X(o=-0.011,f=-0.29) 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 -140:sc= -0.262 USER MOD Single : A 21 THR OG1 : rot 28:sc= 1.29 USER MOD Single : A 25 THR OG1 : rot -60:sc= 0.828 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -7.1 K(o=-7.1,f=-5.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0942 USER MOD Single : A 36 SER OG : rot 70:sc= 1.28 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 11.575 7.844 -4.193 1.00 0.00 N ATOM 43 CA CYS A 4 11.165 6.787 -5.110 1.00 0.00 C ATOM 44 C CYS A 4 10.262 5.777 -4.408 1.00 0.00 C ATOM 45 O CYS A 4 9.348 5.219 -5.015 1.00 0.00 O ATOM 46 CB CYS A 4 12.392 6.078 -5.686 1.00 0.00 C ATOM 47 SG CYS A 4 12.236 5.633 -7.446 1.00 0.00 S ATOM 0 HA CYS A 4 10.603 7.245 -5.924 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.262 6.722 -5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.580 5.173 -5.109 1.00 0.00 H new ATOM 52 N THR A 5 10.525 5.549 -3.125 1.00 0.00 N ATOM 53 CA THR A 5 9.736 4.607 -2.339 1.00 0.00 C ATOM 54 C THR A 5 9.804 3.206 -2.939 1.00 0.00 C ATOM 55 O THR A 5 10.180 3.034 -4.098 1.00 0.00 O ATOM 56 CB THR A 5 8.281 5.070 -2.260 1.00 0.00 C ATOM 57 OG1 THR A 5 8.187 6.467 -2.472 1.00 0.00 O ATOM 58 CG2 THR A 5 7.626 4.762 -0.931 1.00 0.00 C ATOM 0 H THR A 5 11.278 6.003 -2.608 1.00 0.00 H new ATOM 0 HA THR A 5 10.154 4.572 -1.333 1.00 0.00 H new ATOM 0 HB THR A 5 7.759 4.516 -3.041 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.418 6.822 -1.979 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.595 5.117 -0.942 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.637 3.685 -0.761 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.173 5.262 -0.131 1.00 0.00 H new ATOM 66 N THR A 6 9.438 2.208 -2.141 1.00 0.00 N ATOM 67 CA THR A 6 9.457 0.822 -2.592 1.00 0.00 C ATOM 68 C THR A 6 8.761 -0.088 -1.585 1.00 0.00 C ATOM 69 O THR A 6 8.855 0.122 -0.375 1.00 0.00 O ATOM 70 CB THR A 6 10.897 0.354 -2.809 1.00 0.00 C ATOM 71 OG1 THR A 6 11.782 1.032 -1.935 1.00 0.00 O ATOM 72 CG2 THR A 6 11.391 0.573 -4.223 1.00 0.00 C ATOM 0 H THR A 6 9.125 2.334 -1.179 1.00 0.00 H new ATOM 0 HA THR A 6 8.918 0.767 -3.538 1.00 0.00 H new ATOM 0 HB THR A 6 10.886 -0.717 -2.607 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.698 0.718 -2.088 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.419 0.219 -4.308 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.759 0.022 -4.919 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.352 1.636 -4.461 1.00 0.00 H new ATOM 80 N GLY A 7 8.063 -1.099 -2.091 1.00 0.00 N ATOM 81 CA GLY A 7 7.362 -2.025 -1.222 1.00 0.00 C ATOM 82 C GLY A 7 6.292 -2.814 -1.953 1.00 0.00 C ATOM 83 O GLY A 7 6.171 -2.714 -3.175 1.00 0.00 O ATOM 0 H GLY A 7 7.970 -1.293 -3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.079 -2.716 -0.779 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.904 -1.472 -0.402 1.00 0.00 H new ATOM 87 N PRO A 8 5.492 -3.614 -1.227 1.00 0.00 N ATOM 88 CA PRO A 8 4.426 -4.422 -1.828 1.00 0.00 C ATOM 89 C PRO A 8 3.242 -3.577 -2.289 1.00 0.00 C ATOM 90 O PRO A 8 2.469 -3.995 -3.152 1.00 0.00 O ATOM 91 CB PRO A 8 4.006 -5.353 -0.690 1.00 0.00 C ATOM 92 CG PRO A 8 4.337 -4.601 0.553 1.00 0.00 C ATOM 93 CD PRO A 8 5.566 -3.794 0.235 1.00 0.00 C ATOM 0 HA PRO A 8 4.766 -4.943 -2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.942 -5.586 -0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.543 -6.301 -0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.511 -3.954 0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.522 -5.282 1.384 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.564 -2.837 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.476 -4.316 0.529 1.00 0.00 H new ATOM 101 N CYS A 9 3.103 -2.389 -1.710 1.00 0.00 N ATOM 102 CA CYS A 9 2.010 -1.490 -2.064 1.00 0.00 C ATOM 103 C CYS A 9 2.454 -0.473 -3.111 1.00 0.00 C ATOM 104 O CYS A 9 2.086 0.700 -3.046 1.00 0.00 O ATOM 105 CB CYS A 9 1.495 -0.765 -0.818 1.00 0.00 C ATOM 106 SG CYS A 9 -0.225 -0.181 -0.955 1.00 0.00 S ATOM 0 H CYS A 9 3.733 -2.026 -0.994 1.00 0.00 H new ATOM 0 HA CYS A 9 1.204 -2.090 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.573 -1.436 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.142 0.088 -0.614 1.00 0.00 H new ATOM 111 N CYS A 10 3.245 -0.930 -4.077 1.00 0.00 N ATOM 112 CA CYS A 10 3.736 -0.058 -5.138 1.00 0.00 C ATOM 113 C CYS A 10 4.568 -0.845 -6.147 1.00 0.00 C ATOM 114 O CYS A 10 4.918 -2.001 -5.911 1.00 0.00 O ATOM 115 CB CYS A 10 4.572 1.079 -4.548 1.00 0.00 C ATOM 116 SG CYS A 10 6.100 0.530 -3.722 1.00 0.00 S ATOM 0 H CYS A 10 3.559 -1.898 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 10 2.874 0.365 -5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.833 1.775 -5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.962 1.629 -3.831 1.00 0.00 H new ATOM 121 N ARG A 11 4.880 -0.209 -7.271 1.00 0.00 N ATOM 122 CA ARG A 11 5.671 -0.848 -8.316 1.00 0.00 C ATOM 123 C ARG A 11 6.302 0.193 -9.235 1.00 0.00 C ATOM 124 O ARG A 11 5.859 1.341 -9.286 1.00 0.00 O ATOM 125 CB ARG A 11 4.798 -1.803 -9.133 1.00 0.00 C ATOM 126 CG ARG A 11 3.678 -1.107 -9.889 1.00 0.00 C ATOM 127 CD ARG A 11 2.413 -1.017 -9.051 1.00 0.00 C ATOM 128 NE ARG A 11 1.272 -0.544 -9.831 1.00 0.00 N ATOM 129 CZ ARG A 11 1.112 0.719 -10.220 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.017 1.638 -9.904 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.045 1.064 -10.928 1.00 0.00 N ATOM 0 H ARG A 11 4.597 0.748 -7.482 1.00 0.00 H new ATOM 0 HA ARG A 11 6.469 -1.415 -7.837 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.427 -2.339 -9.844 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.366 -2.548 -8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.998 -0.105 -10.175 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.467 -1.650 -10.811 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.185 -1.997 -8.633 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.582 -0.343 -8.211 1.00 0.00 H new ATOM 0 HE ARG A 11 0.556 -1.221 -10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.840 1.378 -9.361 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.889 2.604 -10.205 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.653 0.362 -11.174 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.078 2.032 -11.226 1.00 0.00 H new ATOM 145 N GLN A 12 7.340 -0.214 -9.958 1.00 0.00 N ATOM 146 CA GLN A 12 8.033 0.683 -10.875 1.00 0.00 C ATOM 147 C GLN A 12 8.621 1.877 -10.129 1.00 0.00 C ATOM 148 O GLN A 12 8.737 2.971 -10.681 1.00 0.00 O ATOM 149 CB GLN A 12 7.076 1.170 -11.965 1.00 0.00 C ATOM 150 CG GLN A 12 6.651 0.079 -12.933 1.00 0.00 C ATOM 151 CD GLN A 12 6.394 0.607 -14.331 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.012 1.764 -14.509 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.602 -0.241 -15.332 1.00 0.00 N ATOM 0 H GLN A 12 7.720 -1.160 -9.926 1.00 0.00 H new ATOM 0 HA GLN A 12 8.850 0.129 -11.338 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.188 1.593 -11.495 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.554 1.974 -12.524 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.426 -0.687 -12.975 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.747 -0.402 -12.559 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.919 -1.191 -15.138 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.445 0.058 -16.295 1.00 0.00 H new ATOM 162 N CYS A 13 8.991 1.659 -8.871 1.00 0.00 N ATOM 163 CA CYS A 13 9.568 2.716 -8.049 1.00 0.00 C ATOM 164 C CYS A 13 8.599 3.886 -7.907 1.00 0.00 C ATOM 165 O CYS A 13 9.012 5.044 -7.858 1.00 0.00 O ATOM 166 CB CYS A 13 10.885 3.202 -8.658 1.00 0.00 C ATOM 167 SG CYS A 13 12.168 3.604 -7.428 1.00 0.00 S ATOM 0 H CYS A 13 8.901 0.759 -8.399 1.00 0.00 H new ATOM 0 HA CYS A 13 9.762 2.306 -7.058 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.268 2.434 -9.329 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.688 4.086 -9.265 1.00 0.00 H new ATOM 172 N LYS A 14 7.309 3.574 -7.839 1.00 0.00 N ATOM 173 CA LYS A 14 6.281 4.599 -7.702 1.00 0.00 C ATOM 174 C LYS A 14 5.123 4.097 -6.845 1.00 0.00 C ATOM 175 O LYS A 14 4.527 3.060 -7.136 1.00 0.00 O ATOM 176 CB LYS A 14 5.766 5.022 -9.079 1.00 0.00 C ATOM 177 CG LYS A 14 6.722 5.932 -9.833 1.00 0.00 C ATOM 178 CD LYS A 14 6.501 5.850 -11.334 1.00 0.00 C ATOM 179 CE LYS A 14 7.132 7.030 -12.055 1.00 0.00 C ATOM 180 NZ LYS A 14 6.151 8.124 -12.294 1.00 0.00 N ATOM 0 H LYS A 14 6.951 2.620 -7.877 1.00 0.00 H new ATOM 0 HA LYS A 14 6.727 5.462 -7.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.579 4.130 -9.677 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.810 5.532 -8.959 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.586 6.961 -9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.750 5.655 -9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.924 4.921 -11.715 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.432 5.823 -11.545 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.965 7.412 -11.465 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.542 6.696 -13.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.621 8.910 -12.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.368 7.767 -12.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.778 8.461 -11.384 1.00 0.00 H new ATOM 194 N LEU A 15 4.811 4.839 -5.787 1.00 0.00 N ATOM 195 CA LEU A 15 3.724 4.468 -4.888 1.00 0.00 C ATOM 196 C LEU A 15 2.399 4.386 -5.639 1.00 0.00 C ATOM 197 O LEU A 15 2.029 5.306 -6.368 1.00 0.00 O ATOM 198 CB LEU A 15 3.613 5.476 -3.742 1.00 0.00 C ATOM 199 CG LEU A 15 3.757 6.944 -4.153 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.736 7.806 -3.427 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.169 7.439 -3.876 1.00 0.00 C ATOM 0 H LEU A 15 5.295 5.700 -5.531 1.00 0.00 H new ATOM 0 HA LEU A 15 3.948 3.484 -4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.647 5.344 -3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.378 5.246 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 15 3.569 7.021 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.855 8.846 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.731 7.467 -3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.890 7.724 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.253 8.484 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.385 7.347 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.882 6.841 -4.444 1.00 0.00 H new ATOM 213 N LYS A 16 1.689 3.278 -5.456 1.00 0.00 N ATOM 214 CA LYS A 16 0.404 3.074 -6.116 1.00 0.00 C ATOM 215 C LYS A 16 -0.590 4.164 -5.721 1.00 0.00 C ATOM 216 O LYS A 16 -0.402 4.854 -4.720 1.00 0.00 O ATOM 217 CB LYS A 16 -0.162 1.698 -5.762 1.00 0.00 C ATOM 218 CG LYS A 16 0.289 0.594 -6.704 1.00 0.00 C ATOM 219 CD LYS A 16 0.225 -0.770 -6.035 1.00 0.00 C ATOM 220 CE LYS A 16 -0.129 -1.863 -7.030 1.00 0.00 C ATOM 221 NZ LYS A 16 0.586 -3.135 -6.735 1.00 0.00 N ATOM 0 H LYS A 16 1.982 2.507 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 16 0.564 3.127 -7.193 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.137 1.442 -4.746 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.251 1.749 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.340 0.594 -7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.309 0.791 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.186 -0.995 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.516 -0.750 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.205 -2.038 -7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.121 -1.531 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.317 -3.855 -7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.613 -2.975 -6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.328 -3.466 -5.783 1.00 0.00 H new ATOM 235 N PRO A 17 -1.668 4.331 -6.508 1.00 0.00 N ATOM 236 CA PRO A 17 -2.695 5.342 -6.235 1.00 0.00 C ATOM 237 C PRO A 17 -3.515 5.013 -4.993 1.00 0.00 C ATOM 238 O PRO A 17 -3.771 3.846 -4.696 1.00 0.00 O ATOM 239 CB PRO A 17 -3.577 5.301 -7.485 1.00 0.00 C ATOM 240 CG PRO A 17 -3.389 3.931 -8.037 1.00 0.00 C ATOM 241 CD PRO A 17 -1.970 3.548 -7.721 1.00 0.00 C ATOM 0 HA PRO A 17 -2.260 6.322 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.622 5.488 -7.238 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.278 6.062 -8.205 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.092 3.229 -7.588 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.567 3.916 -9.112 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.873 2.477 -7.543 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.294 3.798 -8.539 1.00 0.00 H new ATOM 249 N ALA A 18 -3.924 6.051 -4.271 1.00 0.00 N ATOM 250 CA ALA A 18 -4.716 5.876 -3.060 1.00 0.00 C ATOM 251 C ALA A 18 -6.003 5.110 -3.349 1.00 0.00 C ATOM 252 O ALA A 18 -7.025 5.703 -3.696 1.00 0.00 O ATOM 253 CB ALA A 18 -5.033 7.227 -2.437 1.00 0.00 C ATOM 0 H ALA A 18 -3.720 7.023 -4.504 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.127 5.291 -2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.625 7.081 -1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.104 7.738 -2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.598 7.832 -3.147 1.00 0.00 H new ATOM 259 N GLY A 19 -5.945 3.790 -3.206 1.00 0.00 N ATOM 260 CA GLY A 19 -7.112 2.965 -3.456 1.00 0.00 C ATOM 261 C GLY A 19 -6.759 1.502 -3.641 1.00 0.00 C ATOM 262 O GLY A 19 -7.560 0.620 -3.336 1.00 0.00 O ATOM 0 H GLY A 19 -5.111 3.277 -2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.809 3.065 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.625 3.327 -4.347 1.00 0.00 H new ATOM 266 N THR A 20 -5.555 1.246 -4.142 1.00 0.00 N ATOM 267 CA THR A 20 -5.096 -0.120 -4.368 1.00 0.00 C ATOM 268 C THR A 20 -5.002 -0.886 -3.052 1.00 0.00 C ATOM 269 O THR A 20 -5.157 -0.311 -1.975 1.00 0.00 O ATOM 270 CB THR A 20 -3.735 -0.114 -5.066 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.536 1.101 -5.766 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.566 -1.246 -6.056 1.00 0.00 C ATOM 0 H THR A 20 -4.880 1.966 -4.399 1.00 0.00 H new ATOM 0 HA THR A 20 -5.823 -0.620 -5.008 1.00 0.00 H new ATOM 0 HB THR A 20 -3.001 -0.236 -4.269 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.100 0.917 -6.624 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.580 -1.183 -6.515 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.665 -2.200 -5.538 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.331 -1.171 -6.828 1.00 0.00 H new ATOM 280 N THR A 21 -4.748 -2.187 -3.148 1.00 0.00 N ATOM 281 CA THR A 21 -4.633 -3.033 -1.965 1.00 0.00 C ATOM 282 C THR A 21 -3.331 -3.827 -1.988 1.00 0.00 C ATOM 283 O THR A 21 -3.128 -4.681 -2.851 1.00 0.00 O ATOM 284 CB THR A 21 -5.825 -3.987 -1.877 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.771 -4.747 -0.683 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.902 -4.958 -3.036 1.00 0.00 C ATOM 0 H THR A 21 -4.618 -2.678 -4.032 1.00 0.00 H new ATOM 0 HA THR A 21 -4.628 -2.388 -1.087 1.00 0.00 H new ATOM 0 HB THR A 21 -6.708 -3.349 -1.900 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.300 -4.237 0.009 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.770 -5.605 -2.911 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.994 -4.403 -3.970 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.997 -5.565 -3.063 1.00 0.00 H new ATOM 294 N CYS A 22 -2.453 -3.540 -1.032 1.00 0.00 N ATOM 295 CA CYS A 22 -1.170 -4.228 -0.941 1.00 0.00 C ATOM 296 C CYS A 22 -1.362 -5.734 -0.777 1.00 0.00 C ATOM 297 O CYS A 22 -0.459 -6.518 -1.067 1.00 0.00 O ATOM 298 CB CYS A 22 -0.354 -3.677 0.230 1.00 0.00 C ATOM 299 SG CYS A 22 -1.278 -3.576 1.798 1.00 0.00 S ATOM 0 H CYS A 22 -2.606 -2.836 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.629 -4.051 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.522 -4.308 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.009 -2.683 -0.030 1.00 0.00 H new ATOM 304 N TRP A 23 -2.544 -6.132 -0.311 1.00 0.00 N ATOM 305 CA TRP A 23 -2.850 -7.545 -0.110 1.00 0.00 C ATOM 306 C TRP A 23 -1.992 -8.133 1.005 1.00 0.00 C ATOM 307 O TRP A 23 -0.883 -8.610 0.764 1.00 0.00 O ATOM 308 CB TRP A 23 -2.633 -8.329 -1.406 1.00 0.00 C ATOM 309 CG TRP A 23 -3.576 -9.482 -1.569 1.00 0.00 C ATOM 310 CD1 TRP A 23 -3.253 -10.760 -1.923 1.00 0.00 C ATOM 311 CD2 TRP A 23 -4.997 -9.462 -1.387 1.00 0.00 C ATOM 312 NE1 TRP A 23 -4.386 -11.537 -1.971 1.00 0.00 N ATOM 313 CE2 TRP A 23 -5.469 -10.763 -1.646 1.00 0.00 C ATOM 314 CE3 TRP A 23 -5.915 -8.471 -1.029 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -6.818 -11.097 -1.558 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -7.254 -8.804 -0.943 1.00 0.00 C ATOM 317 CH2 TRP A 23 -7.694 -10.107 -1.206 1.00 0.00 C ATOM 0 H TRP A 23 -3.304 -5.497 -0.066 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.898 -7.625 0.180 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.747 -7.654 -2.254 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.609 -8.701 -1.430 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.253 -11.110 -2.135 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.416 -12.528 -2.210 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.585 -7.464 -0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.160 -12.101 -1.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.973 -8.046 -0.668 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.747 -10.335 -1.129 1.00 0.00 H new ATOM 328 N ARG A 24 -2.513 -8.095 2.228 1.00 0.00 N ATOM 329 CA ARG A 24 -1.795 -8.623 3.382 1.00 0.00 C ATOM 330 C ARG A 24 -1.857 -10.147 3.415 1.00 0.00 C ATOM 331 O ARG A 24 -0.950 -10.802 3.928 1.00 0.00 O ATOM 332 CB ARG A 24 -2.377 -8.049 4.676 1.00 0.00 C ATOM 333 CG ARG A 24 -1.704 -6.763 5.128 1.00 0.00 C ATOM 334 CD ARG A 24 -0.208 -6.954 5.316 1.00 0.00 C ATOM 335 NE ARG A 24 0.363 -5.954 6.214 1.00 0.00 N ATOM 336 CZ ARG A 24 0.086 -5.880 7.514 1.00 0.00 C ATOM 337 NH1 ARG A 24 -0.753 -6.745 8.071 1.00 0.00 N ATOM 338 NH2 ARG A 24 0.649 -4.939 8.260 1.00 0.00 N ATOM 0 H ARG A 24 -3.430 -7.704 2.445 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.751 -8.324 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.441 -7.862 4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.287 -8.794 5.467 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.882 -5.979 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.150 -6.427 6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.017 -7.950 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.289 -6.898 4.348 1.00 0.00 H new ATOM 0 HE ARG A 24 1.012 -5.272 5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.189 -7.471 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.962 -6.684 9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.294 -4.272 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.436 -4.883 9.256 1.00 0.00 H new ATOM 352 N THR A 25 -2.933 -10.704 2.867 1.00 0.00 N ATOM 353 CA THR A 25 -3.114 -12.152 2.836 1.00 0.00 C ATOM 354 C THR A 25 -3.033 -12.745 4.240 1.00 0.00 C ATOM 355 O THR A 25 -2.653 -13.903 4.414 1.00 0.00 O ATOM 356 CB THR A 25 -2.064 -12.805 1.933 1.00 0.00 C ATOM 357 OG1 THR A 25 -0.814 -12.892 2.596 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.844 -12.061 0.632 1.00 0.00 C ATOM 0 H THR A 25 -3.693 -10.175 2.438 1.00 0.00 H new ATOM 0 HA THR A 25 -4.106 -12.355 2.432 1.00 0.00 H new ATOM 0 HB THR A 25 -2.458 -13.795 1.703 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.508 -11.993 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.088 -12.578 0.041 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.779 -12.022 0.072 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.507 -11.047 0.845 1.00 0.00 H new ATOM 366 N SER A 26 -3.393 -11.944 5.237 1.00 0.00 N ATOM 367 CA SER A 26 -3.362 -12.389 6.625 1.00 0.00 C ATOM 368 C SER A 26 -4.708 -12.153 7.299 1.00 0.00 C ATOM 369 O SER A 26 -5.263 -13.049 7.936 1.00 0.00 O ATOM 370 CB SER A 26 -2.258 -11.660 7.394 1.00 0.00 C ATOM 371 OG SER A 26 -1.926 -12.350 8.586 1.00 0.00 O ATOM 0 H SER A 26 -3.710 -10.983 5.109 1.00 0.00 H new ATOM 0 HA SER A 26 -3.153 -13.459 6.633 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.373 -11.567 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.585 -10.648 7.635 1.00 0.00 H new ATOM 0 HG SER A 26 -1.217 -11.865 9.058 1.00 0.00 H new ATOM 377 N VAL A 27 -5.226 -10.942 7.151 1.00 0.00 N ATOM 378 CA VAL A 27 -6.510 -10.580 7.741 1.00 0.00 C ATOM 379 C VAL A 27 -7.377 -9.790 6.763 1.00 0.00 C ATOM 380 O VAL A 27 -8.412 -9.243 7.145 1.00 0.00 O ATOM 381 CB VAL A 27 -6.328 -9.751 9.027 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.036 -10.660 10.209 1.00 0.00 C ATOM 383 CG2 VAL A 27 -5.224 -8.718 8.851 1.00 0.00 C ATOM 0 H VAL A 27 -4.777 -10.191 6.627 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.010 -11.517 7.985 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.258 -9.219 9.227 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.910 -10.058 11.109 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.866 -11.353 10.349 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.122 -11.223 10.018 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.113 -8.144 9.771 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.286 -9.224 8.623 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.482 -8.046 8.033 1.00 0.00 H new ATOM 387 N SER A 28 -6.957 -9.734 5.501 1.00 0.00 N ATOM 388 CA SER A 28 -7.708 -9.011 4.481 1.00 0.00 C ATOM 389 C SER A 28 -7.868 -7.542 4.860 1.00 0.00 C ATOM 390 O SER A 28 -7.458 -7.121 5.942 1.00 0.00 O ATOM 391 CB SER A 28 -9.082 -9.654 4.286 1.00 0.00 C ATOM 392 OG SER A 28 -9.094 -10.500 3.149 1.00 0.00 O ATOM 0 H SER A 28 -6.104 -10.179 5.163 1.00 0.00 H new ATOM 0 HA SER A 28 -7.151 -9.064 3.546 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.347 -10.229 5.173 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.838 -8.877 4.172 1.00 0.00 H new ATOM 0 HG SER A 28 -9.983 -10.900 3.048 1.00 0.00 H new ATOM 398 N SER A 29 -8.469 -6.767 3.962 1.00 0.00 N ATOM 399 CA SER A 29 -8.686 -5.345 4.201 1.00 0.00 C ATOM 400 C SER A 29 -7.365 -4.625 4.455 1.00 0.00 C ATOM 401 O SER A 29 -6.917 -4.514 5.597 1.00 0.00 O ATOM 402 CB SER A 29 -9.626 -5.144 5.391 1.00 0.00 C ATOM 403 OG SER A 29 -10.848 -5.836 5.198 1.00 0.00 O ATOM 0 H SER A 29 -8.814 -7.101 3.062 1.00 0.00 H new ATOM 0 HA SER A 29 -9.144 -4.919 3.308 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.144 -5.497 6.303 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.824 -4.081 5.527 1.00 0.00 H new ATOM 0 HG SER A 29 -11.431 -5.693 5.973 1.00 0.00 H new ATOM 409 N HIS A 30 -6.747 -4.137 3.385 1.00 0.00 N ATOM 410 CA HIS A 30 -5.478 -3.427 3.493 1.00 0.00 C ATOM 411 C HIS A 30 -5.214 -2.592 2.244 1.00 0.00 C ATOM 412 O HIS A 30 -4.846 -3.124 1.196 1.00 0.00 O ATOM 413 CB HIS A 30 -4.333 -4.417 3.711 1.00 0.00 C ATOM 414 CG HIS A 30 -4.148 -4.813 5.143 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.462 -4.039 6.055 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.566 -5.909 5.821 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.465 -4.642 7.231 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.128 -5.777 7.115 1.00 0.00 N ATOM 0 H HIS A 30 -7.104 -4.220 2.433 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.537 -2.756 4.350 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.519 -5.311 3.116 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.407 -3.976 3.342 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.021 -3.141 5.854 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.137 -6.733 5.418 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.003 -4.269 8.133 1.00 0.00 H new ATOM 427 N TYR A 31 -5.404 -1.282 2.363 1.00 0.00 N ATOM 428 CA TYR A 31 -5.187 -0.373 1.243 1.00 0.00 C ATOM 429 C TYR A 31 -4.177 0.710 1.609 1.00 0.00 C ATOM 430 O TYR A 31 -3.765 0.824 2.764 1.00 0.00 O ATOM 431 CB TYR A 31 -6.508 0.270 0.817 1.00 0.00 C ATOM 432 CG TYR A 31 -7.656 -0.709 0.719 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.916 -0.384 1.205 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.479 -1.959 0.139 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.967 -1.276 1.117 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.526 -2.857 0.047 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.767 -2.511 0.538 1.00 0.00 C ATOM 438 OH TYR A 31 -10.811 -3.402 0.448 1.00 0.00 O ATOM 0 H TYR A 31 -5.708 -0.826 3.223 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.787 -0.952 0.410 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.768 1.052 1.531 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.371 0.754 -0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.077 0.583 1.659 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.508 -2.233 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.940 -1.007 1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.373 -3.825 -0.407 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.503 -4.224 0.013 1.00 0.00 H new ATOM 448 N CYS A 32 -3.781 1.502 0.618 1.00 0.00 N ATOM 449 CA CYS A 32 -2.819 2.577 0.835 1.00 0.00 C ATOM 450 C CYS A 32 -3.449 3.936 0.547 1.00 0.00 C ATOM 451 O CYS A 32 -4.400 4.039 -0.227 1.00 0.00 O ATOM 452 CB CYS A 32 -1.589 2.375 -0.052 1.00 0.00 C ATOM 453 SG CYS A 32 -0.413 1.134 0.580 1.00 0.00 S ATOM 0 H CYS A 32 -4.111 1.420 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.513 2.552 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.917 2.075 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.072 3.328 -0.160 1.00 0.00 H new ATOM 458 N THR A 33 -2.913 4.977 1.177 1.00 0.00 N ATOM 459 CA THR A 33 -3.424 6.330 0.989 1.00 0.00 C ATOM 460 C THR A 33 -2.475 7.155 0.124 1.00 0.00 C ATOM 461 O THR A 33 -2.394 8.375 0.266 1.00 0.00 O ATOM 462 CB THR A 33 -3.625 7.014 2.341 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.380 7.392 2.902 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.338 6.143 3.353 1.00 0.00 C ATOM 0 H THR A 33 -2.125 4.909 1.822 1.00 0.00 H new ATOM 0 HA THR A 33 -4.385 6.261 0.479 1.00 0.00 H new ATOM 0 HB THR A 33 -4.246 7.885 2.134 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.530 7.830 3.766 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.448 6.689 4.290 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.323 5.874 2.972 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.757 5.237 3.527 1.00 0.00 H new ATOM 472 N GLY A 34 -1.760 6.482 -0.772 1.00 0.00 N ATOM 473 CA GLY A 34 -0.828 7.171 -1.645 1.00 0.00 C ATOM 474 C GLY A 34 0.223 7.949 -0.878 1.00 0.00 C ATOM 475 O GLY A 34 0.746 8.949 -1.369 1.00 0.00 O ATOM 0 H GLY A 34 -1.809 5.472 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.337 6.444 -2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.379 7.853 -2.293 1.00 0.00 H new ATOM 479 N ARG A 35 0.532 7.490 0.331 1.00 0.00 N ATOM 480 CA ARG A 35 1.527 8.151 1.168 1.00 0.00 C ATOM 481 C ARG A 35 2.881 7.460 1.052 1.00 0.00 C ATOM 482 O ARG A 35 3.927 8.104 1.133 1.00 0.00 O ATOM 483 CB ARG A 35 1.070 8.161 2.628 1.00 0.00 C ATOM 484 CG ARG A 35 1.477 9.415 3.384 1.00 0.00 C ATOM 485 CD ARG A 35 2.983 9.618 3.356 1.00 0.00 C ATOM 486 NE ARG A 35 3.408 10.412 2.206 1.00 0.00 N ATOM 487 CZ ARG A 35 3.147 11.710 2.064 1.00 0.00 C ATOM 488 NH1 ARG A 35 2.465 12.363 2.997 1.00 0.00 N ATOM 489 NH2 ARG A 35 3.571 12.357 0.987 1.00 0.00 N ATOM 0 H ARG A 35 0.108 6.664 0.752 1.00 0.00 H new ATOM 0 HA ARG A 35 1.633 9.179 0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.015 8.063 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.484 7.290 3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.984 10.282 2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.137 9.344 4.417 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.299 10.113 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.479 8.648 3.330 1.00 0.00 H new ATOM 0 HE ARG A 35 3.936 9.945 1.469 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.138 11.871 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.268 13.357 2.883 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.097 11.860 0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.371 13.351 0.878 1.00 0.00 H new ATOM 503 N SER A 36 2.854 6.145 0.860 1.00 0.00 N ATOM 504 CA SER A 36 4.080 5.366 0.733 1.00 0.00 C ATOM 505 C SER A 36 3.766 3.902 0.442 1.00 0.00 C ATOM 506 O SER A 36 2.608 3.486 0.476 1.00 0.00 O ATOM 507 CB SER A 36 4.915 5.476 2.010 1.00 0.00 C ATOM 508 OG SER A 36 5.785 6.593 1.956 1.00 0.00 O ATOM 0 H SER A 36 1.997 5.597 0.789 1.00 0.00 H new ATOM 0 HA SER A 36 4.652 5.770 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.255 5.566 2.873 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.497 4.564 2.148 1.00 0.00 H new ATOM 0 HG SER A 36 5.260 7.419 2.008 1.00 0.00 H new ATOM 514 N CYS A 37 4.806 3.125 0.156 1.00 0.00 N ATOM 515 CA CYS A 37 4.642 1.707 -0.140 1.00 0.00 C ATOM 516 C CYS A 37 4.282 0.926 1.119 1.00 0.00 C ATOM 517 O CYS A 37 3.593 -0.092 1.055 1.00 0.00 O ATOM 518 CB CYS A 37 5.923 1.141 -0.756 1.00 0.00 C ATOM 519 SG CYS A 37 6.423 1.952 -2.309 1.00 0.00 S ATOM 0 H CYS A 37 5.771 3.454 0.123 1.00 0.00 H new ATOM 0 HA CYS A 37 3.826 1.604 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.733 1.234 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.784 0.076 -0.943 1.00 0.00 H new ATOM 524 N GLU A 38 4.752 1.411 2.264 1.00 0.00 N ATOM 525 CA GLU A 38 4.479 0.758 3.540 1.00 0.00 C ATOM 526 C GLU A 38 2.995 0.835 3.884 1.00 0.00 C ATOM 527 O GLU A 38 2.502 1.874 4.321 1.00 0.00 O ATOM 528 CB GLU A 38 5.307 1.402 4.653 1.00 0.00 C ATOM 529 CG GLU A 38 6.789 1.075 4.577 1.00 0.00 C ATOM 530 CD GLU A 38 7.203 0.012 5.575 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.252 -1.176 5.192 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.480 0.367 6.740 1.00 0.00 O ATOM 0 H GLU A 38 5.323 2.253 2.335 1.00 0.00 H new ATOM 0 HA GLU A 38 4.758 -0.292 3.450 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.180 2.484 4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.920 1.074 5.618 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.031 0.737 3.570 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.367 1.982 4.756 1.00 0.00 H new ATOM 539 N CYS A 39 2.288 -0.273 3.682 1.00 0.00 N ATOM 540 CA CYS A 39 0.860 -0.331 3.971 1.00 0.00 C ATOM 541 C CYS A 39 0.592 -0.044 5.448 1.00 0.00 C ATOM 542 O CYS A 39 1.405 -0.376 6.310 1.00 0.00 O ATOM 543 CB CYS A 39 0.298 -1.704 3.591 1.00 0.00 C ATOM 544 SG CYS A 39 -1.052 -1.641 2.369 1.00 0.00 S ATOM 0 H CYS A 39 2.681 -1.142 3.320 1.00 0.00 H new ATOM 0 HA CYS A 39 0.360 0.434 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.106 -2.318 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.064 -2.199 4.492 1.00 0.00 H new ATOM 549 N PRO A 40 -0.559 0.578 5.759 1.00 0.00 N ATOM 550 CA PRO A 40 -0.929 0.908 7.139 1.00 0.00 C ATOM 551 C PRO A 40 -1.284 -0.331 7.954 1.00 0.00 C ATOM 552 O PRO A 40 -1.384 -1.433 7.416 1.00 0.00 O ATOM 553 CB PRO A 40 -2.155 1.808 6.973 1.00 0.00 C ATOM 554 CG PRO A 40 -2.745 1.405 5.666 1.00 0.00 C ATOM 555 CD PRO A 40 -1.586 1.009 4.792 1.00 0.00 C ATOM 0 HA PRO A 40 -0.108 1.380 7.680 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.864 1.666 7.788 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.876 2.862 6.974 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.441 0.575 5.791 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.306 2.227 5.221 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.856 0.205 4.107 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.239 1.843 4.183 1.00 0.00 H new ATOM 563 N SER A 41 -1.474 -0.142 9.256 1.00 0.00 N ATOM 564 CA SER A 41 -1.818 -1.245 10.146 1.00 0.00 C ATOM 565 C SER A 41 -3.314 -1.255 10.447 1.00 0.00 C ATOM 566 O SER A 41 -3.737 -1.660 11.529 1.00 0.00 O ATOM 567 CB SER A 41 -1.025 -1.142 11.450 1.00 0.00 C ATOM 568 OG SER A 41 0.242 -1.765 11.328 1.00 0.00 O ATOM 0 H SER A 41 -1.396 0.764 9.718 1.00 0.00 H new ATOM 0 HA SER A 41 -1.560 -2.178 9.644 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.894 -0.093 11.717 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.587 -1.609 12.259 1.00 0.00 H new ATOM 0 HG SER A 41 0.729 -1.684 12.174 1.00 0.00 H new ATOM 574 N TYR A 42 -4.109 -0.806 9.481 1.00 0.00 N ATOM 575 CA TYR A 42 -5.558 -0.763 9.642 1.00 0.00 C ATOM 576 C TYR A 42 -6.261 -1.044 8.315 1.00 0.00 C ATOM 577 O TYR A 42 -5.762 -0.678 7.250 1.00 0.00 O ATOM 578 CB TYR A 42 -5.990 0.600 10.187 1.00 0.00 C ATOM 579 CG TYR A 42 -6.941 0.510 11.359 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.693 -0.359 12.414 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.087 1.295 11.411 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.560 -0.444 13.487 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.958 1.216 12.480 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.691 0.345 13.515 1.00 0.00 C ATOM 585 OH TYR A 42 -9.556 0.263 14.582 1.00 0.00 O ATOM 0 H TYR A 42 -3.774 -0.467 8.579 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.845 -1.537 10.354 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.104 1.158 10.491 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.465 1.168 9.387 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.808 -0.978 12.395 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.300 1.978 10.602 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.353 -1.125 14.299 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.844 1.833 12.505 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.301 0.885 14.447 1.00 0.00 H new