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 180:sc= -0.458 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+ -165:sc= -2.16 (180deg=-2.64) USER MOD Single : A 20 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 THR OG1 : rot 22:sc= 0.233 USER MOD Single : A 25 THR OG1 : rot -71:sc= 0.0153 USER MOD Single : A 26 SER OG : rot 158:sc= -1.35 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0541 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0423 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 10.035 8.489 -4.132 1.00 0.00 N ATOM 43 CA CYS A 4 9.765 7.121 -4.564 1.00 0.00 C ATOM 44 C CYS A 4 8.982 6.356 -3.503 1.00 0.00 C ATOM 45 O CYS A 4 7.775 6.151 -3.634 1.00 0.00 O ATOM 46 CB CYS A 4 11.073 6.391 -4.878 1.00 0.00 C ATOM 47 SG CYS A 4 11.609 6.534 -6.614 1.00 0.00 S ATOM 0 HA CYS A 4 9.160 7.169 -5.469 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.859 6.784 -4.233 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.956 5.336 -4.631 1.00 0.00 H new ATOM 52 N THR A 5 9.678 5.935 -2.454 1.00 0.00 N ATOM 53 CA THR A 5 9.054 5.188 -1.365 1.00 0.00 C ATOM 54 C THR A 5 8.632 3.799 -1.831 1.00 0.00 C ATOM 55 O THR A 5 8.000 3.649 -2.876 1.00 0.00 O ATOM 56 CB THR A 5 7.842 5.947 -0.819 1.00 0.00 C ATOM 57 OG1 THR A 5 7.947 7.331 -1.104 1.00 0.00 O ATOM 58 CG2 THR A 5 7.667 5.798 0.676 1.00 0.00 C ATOM 0 H THR A 5 10.678 6.098 -2.333 1.00 0.00 H new ATOM 0 HA THR A 5 9.790 5.078 -0.568 1.00 0.00 H new ATOM 0 HB THR A 5 6.977 5.506 -1.315 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.162 7.799 -0.749 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.790 6.360 0.998 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.533 4.745 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.551 6.181 1.186 1.00 0.00 H new ATOM 66 N THR A 6 8.988 2.785 -1.047 1.00 0.00 N ATOM 67 CA THR A 6 8.647 1.407 -1.379 1.00 0.00 C ATOM 68 C THR A 6 7.887 0.744 -0.235 1.00 0.00 C ATOM 69 O THR A 6 8.127 1.039 0.936 1.00 0.00 O ATOM 70 CB THR A 6 9.912 0.609 -1.696 1.00 0.00 C ATOM 71 OG1 THR A 6 10.816 0.647 -0.606 1.00 0.00 O ATOM 72 CG2 THR A 6 10.647 1.113 -2.919 1.00 0.00 C ATOM 0 H THR A 6 9.512 2.893 -0.178 1.00 0.00 H new ATOM 0 HA THR A 6 8.004 1.420 -2.259 1.00 0.00 H new ATOM 0 HB THR A 6 9.570 -0.408 -1.890 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.618 0.129 -0.828 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.534 0.503 -3.087 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.993 1.050 -3.789 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.944 2.150 -2.763 1.00 0.00 H new ATOM 80 N GLY A 7 6.970 -0.153 -0.581 1.00 0.00 N ATOM 81 CA GLY A 7 6.189 -0.844 0.428 1.00 0.00 C ATOM 82 C GLY A 7 5.194 -1.818 -0.174 1.00 0.00 C ATOM 83 O GLY A 7 5.113 -1.949 -1.395 1.00 0.00 O ATOM 0 H GLY A 7 6.754 -0.414 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.860 -1.382 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.655 -0.112 1.034 1.00 0.00 H new ATOM 87 N PRO A 8 4.416 -2.523 0.665 1.00 0.00 N ATOM 88 CA PRO A 8 3.421 -3.491 0.194 1.00 0.00 C ATOM 89 C PRO A 8 2.235 -2.817 -0.489 1.00 0.00 C ATOM 90 O PRO A 8 1.100 -2.910 -0.023 1.00 0.00 O ATOM 91 CB PRO A 8 2.972 -4.194 1.477 1.00 0.00 C ATOM 92 CG PRO A 8 3.225 -3.202 2.559 1.00 0.00 C ATOM 93 CD PRO A 8 4.445 -2.430 2.137 1.00 0.00 C ATOM 0 HA PRO A 8 3.833 -4.167 -0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.918 -4.469 1.430 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.534 -5.113 1.643 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.369 -2.539 2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.390 -3.700 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.402 -1.395 2.475 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.357 -2.863 2.549 1.00 0.00 H new ATOM 101 N CYS A 9 2.507 -2.136 -1.598 1.00 0.00 N ATOM 102 CA CYS A 9 1.464 -1.446 -2.347 1.00 0.00 C ATOM 103 C CYS A 9 1.965 -1.039 -3.729 1.00 0.00 C ATOM 104 O CYS A 9 1.485 -1.539 -4.746 1.00 0.00 O ATOM 105 CB CYS A 9 0.990 -0.210 -1.579 1.00 0.00 C ATOM 106 SG CYS A 9 -0.355 0.705 -2.400 1.00 0.00 S ATOM 0 H CYS A 9 3.441 -2.048 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 9 0.626 -2.132 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.654 -0.517 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.836 0.461 -1.434 1.00 0.00 H new ATOM 111 N CYS A 10 2.932 -0.128 -3.757 1.00 0.00 N ATOM 112 CA CYS A 10 3.499 0.346 -5.014 1.00 0.00 C ATOM 113 C CYS A 10 4.326 -0.745 -5.685 1.00 0.00 C ATOM 114 O CYS A 10 4.490 -1.837 -5.140 1.00 0.00 O ATOM 115 CB CYS A 10 4.366 1.583 -4.772 1.00 0.00 C ATOM 116 SG CYS A 10 5.638 1.358 -3.487 1.00 0.00 S ATOM 0 H CYS A 10 3.339 0.297 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 10 2.676 0.611 -5.677 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.854 1.860 -5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.722 2.416 -4.489 1.00 0.00 H new ATOM 121 N ARG A 11 4.845 -0.443 -6.870 1.00 0.00 N ATOM 122 CA ARG A 11 5.656 -1.399 -7.616 1.00 0.00 C ATOM 123 C ARG A 11 6.869 -0.716 -8.239 1.00 0.00 C ATOM 124 O ARG A 11 6.775 -0.124 -9.315 1.00 0.00 O ATOM 125 CB ARG A 11 4.818 -2.071 -8.705 1.00 0.00 C ATOM 126 CG ARG A 11 4.140 -3.352 -8.248 1.00 0.00 C ATOM 127 CD ARG A 11 5.082 -4.542 -8.336 1.00 0.00 C ATOM 128 NE ARG A 11 4.409 -5.799 -8.017 1.00 0.00 N ATOM 129 CZ ARG A 11 4.136 -6.200 -6.778 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.477 -5.448 -5.739 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.520 -7.357 -6.576 1.00 0.00 N ATOM 0 H ARG A 11 4.719 0.456 -7.335 1.00 0.00 H new ATOM 0 HA ARG A 11 6.009 -2.159 -6.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.058 -1.371 -9.050 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.458 -2.293 -9.559 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.794 -3.236 -7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.259 -3.538 -8.862 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.500 -4.600 -9.341 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.917 -4.394 -7.651 1.00 0.00 H new ATOM 0 HE ARG A 11 4.132 -6.405 -8.790 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.951 -4.557 -5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.265 -5.761 -4.792 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.256 -7.939 -7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.311 -7.664 -5.626 1.00 0.00 H new ATOM 145 N GLN A 12 8.006 -0.802 -7.558 1.00 0.00 N ATOM 146 CA GLN A 12 9.239 -0.193 -8.045 1.00 0.00 C ATOM 147 C GLN A 12 9.081 1.318 -8.186 1.00 0.00 C ATOM 148 O GLN A 12 9.058 1.850 -9.296 1.00 0.00 O ATOM 149 CB GLN A 12 9.638 -0.806 -9.389 1.00 0.00 C ATOM 150 CG GLN A 12 10.953 -0.274 -9.934 1.00 0.00 C ATOM 151 CD GLN A 12 10.980 -0.226 -11.449 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.954 0.849 -12.048 1.00 0.00 O ATOM 153 NE2 GLN A 12 11.030 -1.395 -12.077 1.00 0.00 N ATOM 0 H GLN A 12 8.100 -1.288 -6.666 1.00 0.00 H new ATOM 0 HA GLN A 12 10.026 -0.390 -7.317 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.712 -1.888 -9.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.849 -0.613 -10.115 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.127 0.727 -9.539 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.770 -0.903 -9.580 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.050 -2.262 -11.540 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.048 -1.426 -13.096 1.00 0.00 H new ATOM 162 N CYS A 13 8.973 2.004 -7.052 1.00 0.00 N ATOM 163 CA CYS A 13 8.818 3.455 -7.048 1.00 0.00 C ATOM 164 C CYS A 13 7.583 3.874 -7.841 1.00 0.00 C ATOM 165 O CYS A 13 7.689 4.533 -8.876 1.00 0.00 O ATOM 166 CB CYS A 13 10.067 4.123 -7.629 1.00 0.00 C ATOM 167 SG CYS A 13 9.983 5.943 -7.677 1.00 0.00 S ATOM 0 H CYS A 13 8.990 1.579 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 13 8.689 3.780 -6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.933 3.825 -7.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.228 3.751 -8.641 1.00 0.00 H new ATOM 172 N LYS A 14 6.411 3.487 -7.347 1.00 0.00 N ATOM 173 CA LYS A 14 5.155 3.822 -8.007 1.00 0.00 C ATOM 174 C LYS A 14 4.001 3.826 -7.010 1.00 0.00 C ATOM 175 O LYS A 14 3.241 2.862 -6.920 1.00 0.00 O ATOM 176 CB LYS A 14 4.867 2.830 -9.136 1.00 0.00 C ATOM 177 CG LYS A 14 4.193 3.461 -10.343 1.00 0.00 C ATOM 178 CD LYS A 14 2.679 3.409 -10.226 1.00 0.00 C ATOM 179 CE LYS A 14 2.024 4.579 -10.942 1.00 0.00 C ATOM 180 NZ LYS A 14 1.777 4.283 -12.380 1.00 0.00 N ATOM 0 H LYS A 14 6.305 2.941 -6.492 1.00 0.00 H new ATOM 0 HA LYS A 14 5.250 4.823 -8.428 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.803 2.370 -9.452 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.233 2.030 -8.753 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.516 4.497 -10.441 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.507 2.942 -11.249 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.313 2.473 -10.647 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.394 3.419 -9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.080 4.821 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.661 5.459 -10.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.329 5.106 -12.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.680 4.077 -12.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.148 3.459 -12.462 1.00 0.00 H new ATOM 194 N LEU A 15 3.877 4.917 -6.261 1.00 0.00 N ATOM 195 CA LEU A 15 2.817 5.048 -5.267 1.00 0.00 C ATOM 196 C LEU A 15 1.442 4.902 -5.913 1.00 0.00 C ATOM 197 O LEU A 15 1.012 5.761 -6.682 1.00 0.00 O ATOM 198 CB LEU A 15 2.919 6.399 -4.557 1.00 0.00 C ATOM 199 CG LEU A 15 3.811 6.412 -3.315 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.260 7.829 -2.996 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.079 5.803 -2.129 1.00 0.00 C ATOM 0 H LEU A 15 4.498 5.724 -6.323 1.00 0.00 H new ATOM 0 HA LEU A 15 2.940 4.250 -4.535 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.297 7.137 -5.265 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.917 6.718 -4.269 1.00 0.00 H new ATOM 0 HG LEU A 15 4.696 5.810 -3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.894 7.819 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.822 8.231 -3.839 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.387 8.454 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.728 5.820 -1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.177 6.379 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.807 4.773 -2.359 1.00 0.00 H new ATOM 213 N LYS A 16 0.757 3.808 -5.593 1.00 0.00 N ATOM 214 CA LYS A 16 -0.569 3.549 -6.140 1.00 0.00 C ATOM 215 C LYS A 16 -1.582 4.562 -5.612 1.00 0.00 C ATOM 216 O LYS A 16 -1.457 5.050 -4.488 1.00 0.00 O ATOM 217 CB LYS A 16 -1.019 2.130 -5.790 1.00 0.00 C ATOM 218 CG LYS A 16 0.024 1.068 -6.097 1.00 0.00 C ATOM 219 CD LYS A 16 -0.276 0.353 -7.405 1.00 0.00 C ATOM 220 CE LYS A 16 0.999 0.006 -8.156 1.00 0.00 C ATOM 221 NZ LYS A 16 1.658 1.216 -8.720 1.00 0.00 N ATOM 0 H LYS A 16 1.099 3.087 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.514 3.648 -7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.267 2.088 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.932 1.901 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.010 1.530 -6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.056 0.343 -5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.839 -0.558 -7.202 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.907 0.985 -8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.689 -0.503 -7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.767 -0.690 -8.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.366 0.929 -9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.944 1.821 -9.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.126 1.745 -7.956 1.00 0.00 H new ATOM 235 N PRO A 17 -2.605 4.893 -6.419 1.00 0.00 N ATOM 236 CA PRO A 17 -3.642 5.853 -6.026 1.00 0.00 C ATOM 237 C PRO A 17 -4.268 5.511 -4.679 1.00 0.00 C ATOM 238 O PRO A 17 -4.460 4.339 -4.352 1.00 0.00 O ATOM 239 CB PRO A 17 -4.680 5.734 -7.144 1.00 0.00 C ATOM 240 CG PRO A 17 -3.913 5.246 -8.323 1.00 0.00 C ATOM 241 CD PRO A 17 -2.831 4.358 -7.775 1.00 0.00 C ATOM 0 HA PRO A 17 -3.240 6.859 -5.905 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.475 5.039 -6.874 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.153 6.695 -7.349 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.559 4.697 -9.008 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.488 6.078 -8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.143 3.314 -7.748 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.927 4.405 -8.382 1.00 0.00 H new ATOM 249 N ALA A 18 -4.584 6.540 -3.900 1.00 0.00 N ATOM 250 CA ALA A 18 -5.189 6.349 -2.587 1.00 0.00 C ATOM 251 C ALA A 18 -6.503 5.581 -2.694 1.00 0.00 C ATOM 252 O ALA A 18 -7.548 6.159 -2.993 1.00 0.00 O ATOM 253 CB ALA A 18 -5.414 7.692 -1.909 1.00 0.00 C ATOM 0 H ALA A 18 -4.431 7.516 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.502 5.759 -1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.866 7.534 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.459 8.204 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.078 8.302 -2.521 1.00 0.00 H new ATOM 259 N GLY A 19 -6.441 4.277 -2.448 1.00 0.00 N ATOM 260 CA GLY A 19 -7.632 3.451 -2.523 1.00 0.00 C ATOM 261 C GLY A 19 -7.315 2.004 -2.843 1.00 0.00 C ATOM 262 O GLY A 19 -8.054 1.099 -2.456 1.00 0.00 O ATOM 0 H GLY A 19 -5.588 3.777 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.166 3.501 -1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.300 3.851 -3.286 1.00 0.00 H new ATOM 266 N THR A 20 -6.212 1.785 -3.552 1.00 0.00 N ATOM 267 CA THR A 20 -5.797 0.437 -3.924 1.00 0.00 C ATOM 268 C THR A 20 -5.557 -0.420 -2.686 1.00 0.00 C ATOM 269 O THR A 20 -4.945 0.030 -1.717 1.00 0.00 O ATOM 270 CB THR A 20 -4.529 0.490 -4.777 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.723 1.311 -5.915 1.00 0.00 O ATOM 272 CG2 THR A 20 -4.078 -0.871 -5.264 1.00 0.00 C ATOM 0 H THR A 20 -5.590 2.523 -3.880 1.00 0.00 H new ATOM 0 HA THR A 20 -6.599 -0.016 -4.506 1.00 0.00 H new ATOM 0 HB THR A 20 -3.758 0.898 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.052 1.092 -6.595 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.174 -0.762 -5.863 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.871 -1.514 -4.408 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.864 -1.319 -5.872 1.00 0.00 H new ATOM 280 N THR A 21 -6.042 -1.657 -2.725 1.00 0.00 N ATOM 281 CA THR A 21 -5.879 -2.577 -1.605 1.00 0.00 C ATOM 282 C THR A 21 -4.455 -3.119 -1.548 1.00 0.00 C ATOM 283 O THR A 21 -3.948 -3.664 -2.529 1.00 0.00 O ATOM 284 CB THR A 21 -6.873 -3.733 -1.719 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.675 -4.448 -2.926 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.319 -3.286 -1.682 1.00 0.00 C ATOM 0 H THR A 21 -6.551 -2.045 -3.519 1.00 0.00 H new ATOM 0 HA THR A 21 -6.076 -2.027 -0.685 1.00 0.00 H new ATOM 0 HB THR A 21 -6.682 -4.364 -0.851 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.763 -4.296 -3.250 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.971 -4.155 -1.767 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.518 -2.775 -0.740 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.511 -2.606 -2.512 1.00 0.00 H new ATOM 294 N CYS A 22 -3.814 -2.967 -0.394 1.00 0.00 N ATOM 295 CA CYS A 22 -2.448 -3.442 -0.209 1.00 0.00 C ATOM 296 C CYS A 22 -2.364 -4.950 -0.423 1.00 0.00 C ATOM 297 O CYS A 22 -1.412 -5.451 -1.021 1.00 0.00 O ATOM 298 CB CYS A 22 -1.946 -3.084 1.190 1.00 0.00 C ATOM 299 SG CYS A 22 -1.092 -1.477 1.285 1.00 0.00 S ATOM 0 H CYS A 22 -4.219 -2.518 0.428 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.816 -2.952 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.792 -3.075 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.267 -3.865 1.532 1.00 0.00 H new ATOM 304 N TRP A 23 -3.368 -5.669 0.071 1.00 0.00 N ATOM 305 CA TRP A 23 -3.408 -7.120 -0.067 1.00 0.00 C ATOM 306 C TRP A 23 -2.198 -7.764 0.604 1.00 0.00 C ATOM 307 O TRP A 23 -1.110 -7.813 0.030 1.00 0.00 O ATOM 308 CB TRP A 23 -3.459 -7.511 -1.546 1.00 0.00 C ATOM 309 CG TRP A 23 -3.484 -8.992 -1.774 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.688 -9.702 -2.627 1.00 0.00 C ATOM 311 CD2 TRP A 23 -4.347 -9.945 -1.143 1.00 0.00 C ATOM 312 NE1 TRP A 23 -3.003 -11.038 -2.564 1.00 0.00 N ATOM 313 CE2 TRP A 23 -4.018 -11.213 -1.660 1.00 0.00 C ATOM 314 CE3 TRP A 23 -5.365 -9.851 -0.189 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -4.671 -12.374 -1.256 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -6.012 -11.005 0.210 1.00 0.00 C ATOM 317 CH2 TRP A 23 -5.663 -12.252 -0.322 1.00 0.00 C ATOM 0 H TRP A 23 -4.163 -5.270 0.570 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.309 -7.484 0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.345 -7.067 -2.000 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.593 -7.088 -2.055 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.923 -9.276 -3.259 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.554 -11.779 -3.103 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.641 -8.894 0.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.404 -13.337 -1.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.801 -10.944 0.945 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.187 -13.135 0.012 1.00 0.00 H new ATOM 328 N ARG A 24 -2.397 -8.259 1.821 1.00 0.00 N ATOM 329 CA ARG A 24 -1.324 -8.902 2.570 1.00 0.00 C ATOM 330 C ARG A 24 -0.826 -10.150 1.847 1.00 0.00 C ATOM 331 O ARG A 24 0.332 -10.543 1.991 1.00 0.00 O ATOM 332 CB ARG A 24 -1.803 -9.270 3.976 1.00 0.00 C ATOM 333 CG ARG A 24 -0.745 -9.077 5.049 1.00 0.00 C ATOM 334 CD ARG A 24 -1.069 -9.874 6.302 1.00 0.00 C ATOM 335 NE ARG A 24 -2.360 -9.496 6.872 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.946 -10.146 7.875 1.00 0.00 C ATOM 337 NH1 ARG A 24 -2.361 -11.205 8.421 1.00 0.00 N ATOM 338 NH2 ARG A 24 -4.121 -9.735 8.334 1.00 0.00 N ATOM 0 H ARG A 24 -3.292 -8.227 2.310 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.497 -8.196 2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.675 -8.664 4.224 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.127 -10.311 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.227 -9.384 4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.668 -8.019 5.299 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.075 -10.938 6.064 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.286 -9.718 7.044 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.840 -8.687 6.478 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.457 -11.525 8.072 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.815 -11.699 9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.575 -8.921 7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.571 -10.233 9.103 1.00 0.00 H new ATOM 352 N THR A 25 -1.708 -10.770 1.068 1.00 0.00 N ATOM 353 CA THR A 25 -1.359 -11.974 0.321 1.00 0.00 C ATOM 354 C THR A 25 -1.036 -13.126 1.267 1.00 0.00 C ATOM 355 O THR A 25 -0.109 -13.900 1.026 1.00 0.00 O ATOM 356 CB THR A 25 -0.168 -11.704 -0.602 1.00 0.00 C ATOM 357 OG1 THR A 25 0.014 -10.312 -0.794 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.315 -12.340 -1.968 1.00 0.00 C ATOM 0 H THR A 25 -2.670 -10.458 0.938 1.00 0.00 H new ATOM 0 HA THR A 25 -2.220 -12.256 -0.286 1.00 0.00 H new ATOM 0 HB THR A 25 0.692 -12.149 -0.101 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.713 -9.961 -1.349 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.562 -12.110 -2.573 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.407 -13.421 -1.858 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.206 -11.948 -2.458 1.00 0.00 H new ATOM 366 N SER A 26 -1.807 -13.235 2.344 1.00 0.00 N ATOM 367 CA SER A 26 -1.604 -14.294 3.326 1.00 0.00 C ATOM 368 C SER A 26 -2.935 -14.766 3.898 1.00 0.00 C ATOM 369 O SER A 26 -3.209 -15.965 3.956 1.00 0.00 O ATOM 370 CB SER A 26 -0.694 -13.806 4.454 1.00 0.00 C ATOM 371 OG SER A 26 -1.421 -13.047 5.405 1.00 0.00 O ATOM 0 H SER A 26 -2.578 -12.603 2.559 1.00 0.00 H new ATOM 0 HA SER A 26 -1.126 -15.135 2.823 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.229 -14.661 4.945 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.111 -13.200 4.039 1.00 0.00 H new ATOM 0 HG SER A 26 -0.940 -13.046 6.259 1.00 0.00 H new ATOM 377 N VAL A 27 -3.757 -13.814 4.317 1.00 0.00 N ATOM 378 CA VAL A 27 -5.063 -14.124 4.885 1.00 0.00 C ATOM 379 C VAL A 27 -5.817 -12.848 5.256 1.00 0.00 C ATOM 380 O VAL A 27 -6.509 -12.795 6.273 1.00 0.00 O ATOM 381 CB VAL A 27 -4.934 -15.023 6.132 1.00 0.00 C ATOM 382 CG1 VAL A 27 -4.176 -14.305 7.242 1.00 0.00 C ATOM 383 CG2 VAL A 27 -6.306 -15.472 6.614 1.00 0.00 C ATOM 0 H VAL A 27 -3.542 -12.818 4.274 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.625 -14.661 4.121 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.364 -15.910 5.855 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.098 -14.959 8.111 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.177 -14.046 6.892 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.710 -13.396 7.519 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.193 -16.105 7.494 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.906 -14.598 6.870 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.803 -16.035 5.824 1.00 0.00 H new ATOM 387 N SER A 28 -5.678 -11.821 4.424 1.00 0.00 N ATOM 388 CA SER A 28 -6.346 -10.547 4.664 1.00 0.00 C ATOM 389 C SER A 28 -6.062 -9.561 3.536 1.00 0.00 C ATOM 390 O SER A 28 -5.314 -9.863 2.607 1.00 0.00 O ATOM 391 CB SER A 28 -5.893 -9.954 6.000 1.00 0.00 C ATOM 392 OG SER A 28 -6.969 -9.313 6.665 1.00 0.00 O ATOM 0 H SER A 28 -5.109 -11.846 3.578 1.00 0.00 H new ATOM 0 HA SER A 28 -7.420 -10.730 4.700 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.489 -10.744 6.633 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.089 -9.238 5.830 1.00 0.00 H new ATOM 0 HG SER A 28 -6.654 -8.944 7.517 1.00 0.00 H new ATOM 398 N SER A 29 -6.665 -8.379 3.625 1.00 0.00 N ATOM 399 CA SER A 29 -6.477 -7.347 2.613 1.00 0.00 C ATOM 400 C SER A 29 -6.505 -5.958 3.242 1.00 0.00 C ATOM 401 O SER A 29 -7.447 -5.606 3.953 1.00 0.00 O ATOM 402 CB SER A 29 -7.560 -7.454 1.538 1.00 0.00 C ATOM 403 OG SER A 29 -7.368 -6.486 0.521 1.00 0.00 O ATOM 0 H SER A 29 -7.288 -8.113 4.388 1.00 0.00 H new ATOM 0 HA SER A 29 -5.501 -7.499 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.545 -8.453 1.101 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.542 -7.319 1.992 1.00 0.00 H new ATOM 0 HG SER A 29 -8.072 -6.577 -0.154 1.00 0.00 H new ATOM 409 N HIS A 30 -5.466 -5.172 2.977 1.00 0.00 N ATOM 410 CA HIS A 30 -5.372 -3.821 3.518 1.00 0.00 C ATOM 411 C HIS A 30 -5.699 -2.782 2.451 1.00 0.00 C ATOM 412 O HIS A 30 -6.040 -3.126 1.319 1.00 0.00 O ATOM 413 CB HIS A 30 -3.971 -3.571 4.078 1.00 0.00 C ATOM 414 CG HIS A 30 -3.830 -3.933 5.524 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.228 -3.110 6.452 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.220 -5.039 6.202 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.251 -3.694 7.637 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.848 -4.865 7.512 1.00 0.00 N ATOM 0 H HIS A 30 -4.678 -5.448 2.391 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.100 -3.728 4.323 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.249 -4.144 3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.720 -2.518 3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.729 -5.898 5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.850 -3.283 8.552 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.007 -5.532 8.267 1.00 0.00 H new ATOM 427 N TYR A 31 -5.591 -1.510 2.818 1.00 0.00 N ATOM 428 CA TYR A 31 -5.875 -0.419 1.892 1.00 0.00 C ATOM 429 C TYR A 31 -4.740 0.599 1.887 1.00 0.00 C ATOM 430 O TYR A 31 -4.296 1.054 2.941 1.00 0.00 O ATOM 431 CB TYR A 31 -7.190 0.267 2.268 1.00 0.00 C ATOM 432 CG TYR A 31 -8.417 -0.456 1.761 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.101 -1.354 2.571 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.892 -0.241 0.474 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.224 -2.017 2.112 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.014 -0.899 0.008 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.676 -1.786 0.831 1.00 0.00 C ATOM 438 OH TYR A 31 -11.793 -2.444 0.370 1.00 0.00 O ATOM 0 H TYR A 31 -5.309 -1.208 3.751 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.966 -0.839 0.890 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.250 0.349 3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.187 1.282 1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.750 -1.537 3.576 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.376 0.452 -0.174 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.744 -2.712 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.371 -0.720 -0.995 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.978 -2.168 -0.552 1.00 0.00 H new ATOM 448 N CYS A 32 -4.274 0.952 0.693 1.00 0.00 N ATOM 449 CA CYS A 32 -3.190 1.917 0.551 1.00 0.00 C ATOM 450 C CYS A 32 -3.648 3.314 0.959 1.00 0.00 C ATOM 451 O CYS A 32 -4.819 3.664 0.807 1.00 0.00 O ATOM 452 CB CYS A 32 -2.682 1.936 -0.892 1.00 0.00 C ATOM 453 SG CYS A 32 -0.876 2.122 -1.043 1.00 0.00 S ATOM 0 H CYS A 32 -4.630 0.584 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.378 1.613 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.984 1.011 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.166 2.754 -1.426 1.00 0.00 H new ATOM 458 N THR A 33 -2.718 4.108 1.479 1.00 0.00 N ATOM 459 CA THR A 33 -3.026 5.466 1.910 1.00 0.00 C ATOM 460 C THR A 33 -2.897 6.448 0.750 1.00 0.00 C ATOM 461 O THR A 33 -3.874 7.075 0.342 1.00 0.00 O ATOM 462 CB THR A 33 -2.099 5.884 3.052 1.00 0.00 C ATOM 463 OG1 THR A 33 -0.830 5.270 2.919 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.639 5.530 4.421 1.00 0.00 C ATOM 0 H THR A 33 -1.745 3.834 1.612 1.00 0.00 H new ATOM 0 HA THR A 33 -4.057 5.483 2.264 1.00 0.00 H new ATOM 0 HB THR A 33 -2.022 6.969 2.979 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.251 5.552 3.658 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.933 5.854 5.186 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.595 6.030 4.575 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.778 4.451 4.489 1.00 0.00 H new ATOM 472 N GLY A 34 -1.683 6.576 0.222 1.00 0.00 N ATOM 473 CA GLY A 34 -1.448 7.483 -0.886 1.00 0.00 C ATOM 474 C GLY A 34 -0.188 8.305 -0.705 1.00 0.00 C ATOM 475 O GLY A 34 0.445 8.707 -1.681 1.00 0.00 O ATOM 0 H GLY A 34 -0.859 6.068 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.375 6.911 -1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.302 8.152 -0.992 1.00 0.00 H new ATOM 479 N ARG A 35 0.178 8.557 0.548 1.00 0.00 N ATOM 480 CA ARG A 35 1.371 9.336 0.854 1.00 0.00 C ATOM 481 C ARG A 35 2.616 8.455 0.840 1.00 0.00 C ATOM 482 O ARG A 35 3.700 8.900 0.463 1.00 0.00 O ATOM 483 CB ARG A 35 1.227 10.014 2.219 1.00 0.00 C ATOM 484 CG ARG A 35 2.191 11.171 2.428 1.00 0.00 C ATOM 485 CD ARG A 35 2.149 11.678 3.860 1.00 0.00 C ATOM 486 NE ARG A 35 3.447 12.185 4.300 1.00 0.00 N ATOM 487 CZ ARG A 35 3.759 12.421 5.572 1.00 0.00 C ATOM 488 NH1 ARG A 35 2.871 12.197 6.533 1.00 0.00 N ATOM 489 NH2 ARG A 35 4.962 12.881 5.885 1.00 0.00 N ATOM 0 H ARG A 35 -0.335 8.233 1.368 1.00 0.00 H new ATOM 0 HA ARG A 35 1.481 10.101 0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.206 10.379 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.387 9.273 3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.204 10.851 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.940 11.983 1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.404 12.469 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.832 10.871 4.521 1.00 0.00 H new ATOM 0 HE ARG A 35 4.156 12.369 3.590 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.944 11.842 6.298 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.116 12.380 7.506 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.649 13.054 5.151 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.201 13.062 6.860 1.00 0.00 H new ATOM 503 N SER A 36 2.452 7.203 1.252 1.00 0.00 N ATOM 504 CA SER A 36 3.561 6.257 1.287 1.00 0.00 C ATOM 505 C SER A 36 3.087 4.850 0.939 1.00 0.00 C ATOM 506 O SER A 36 1.902 4.537 1.056 1.00 0.00 O ATOM 507 CB SER A 36 4.218 6.260 2.668 1.00 0.00 C ATOM 508 OG SER A 36 4.304 7.574 3.190 1.00 0.00 O ATOM 0 H SER A 36 1.561 6.819 1.567 1.00 0.00 H new ATOM 0 HA SER A 36 4.295 6.568 0.543 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.643 5.632 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.216 5.826 2.600 1.00 0.00 H new ATOM 0 HG SER A 36 4.726 7.548 4.074 1.00 0.00 H new ATOM 514 N CYS A 37 4.020 4.006 0.511 1.00 0.00 N ATOM 515 CA CYS A 37 3.696 2.631 0.146 1.00 0.00 C ATOM 516 C CYS A 37 3.382 1.797 1.384 1.00 0.00 C ATOM 517 O CYS A 37 2.647 0.813 1.311 1.00 0.00 O ATOM 518 CB CYS A 37 4.856 2.001 -0.627 1.00 0.00 C ATOM 519 SG CYS A 37 5.273 2.865 -2.176 1.00 0.00 S ATOM 0 H CYS A 37 5.005 4.249 0.408 1.00 0.00 H new ATOM 0 HA CYS A 37 2.811 2.650 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.737 1.981 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.605 0.965 -0.857 1.00 0.00 H new ATOM 524 N GLU A 38 3.943 2.197 2.522 1.00 0.00 N ATOM 525 CA GLU A 38 3.721 1.485 3.774 1.00 0.00 C ATOM 526 C GLU A 38 2.271 1.621 4.229 1.00 0.00 C ATOM 527 O GLU A 38 1.828 2.705 4.607 1.00 0.00 O ATOM 528 CB GLU A 38 4.660 2.015 4.860 1.00 0.00 C ATOM 529 CG GLU A 38 5.026 0.976 5.907 1.00 0.00 C ATOM 530 CD GLU A 38 4.024 0.914 7.043 1.00 0.00 C ATOM 531 OE1 GLU A 38 3.840 -0.182 7.613 1.00 0.00 O ATOM 532 OE2 GLU A 38 3.423 1.961 7.362 1.00 0.00 O ATOM 0 H GLU A 38 4.554 3.010 2.601 1.00 0.00 H new ATOM 0 HA GLU A 38 3.932 0.429 3.604 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.572 2.384 4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.189 2.865 5.353 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.094 -0.003 5.433 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.013 1.204 6.310 1.00 0.00 H new ATOM 539 N CYS A 39 1.538 0.514 4.189 1.00 0.00 N ATOM 540 CA CYS A 39 0.138 0.509 4.597 1.00 0.00 C ATOM 541 C CYS A 39 0.010 0.719 6.104 1.00 0.00 C ATOM 542 O CYS A 39 0.919 0.387 6.865 1.00 0.00 O ATOM 543 CB CYS A 39 -0.529 -0.808 4.191 1.00 0.00 C ATOM 544 SG CYS A 39 -1.858 -0.619 2.958 1.00 0.00 S ATOM 0 H CYS A 39 1.890 -0.392 3.878 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.366 1.332 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.231 -1.479 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.939 -1.285 5.081 1.00 0.00 H new ATOM 549 N PRO A 40 -1.127 1.276 6.556 1.00 0.00 N ATOM 550 CA PRO A 40 -1.370 1.529 7.980 1.00 0.00 C ATOM 551 C PRO A 40 -1.563 0.240 8.772 1.00 0.00 C ATOM 552 O PRO A 40 -1.594 -0.851 8.203 1.00 0.00 O ATOM 553 CB PRO A 40 -2.658 2.356 7.981 1.00 0.00 C ATOM 554 CG PRO A 40 -3.350 1.980 6.718 1.00 0.00 C ATOM 555 CD PRO A 40 -2.263 1.701 5.717 1.00 0.00 C ATOM 0 HA PRO A 40 -0.527 2.031 8.454 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.273 2.130 8.852 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.443 3.424 8.012 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.980 1.103 6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.000 2.785 6.374 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.556 0.922 5.012 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.020 2.587 5.130 1.00 0.00 H new ATOM 563 N SER A 41 -1.693 0.374 10.088 1.00 0.00 N ATOM 564 CA SER A 41 -1.884 -0.780 10.959 1.00 0.00 C ATOM 565 C SER A 41 -3.325 -1.275 10.898 1.00 0.00 C ATOM 566 O SER A 41 -3.587 -2.472 11.023 1.00 0.00 O ATOM 567 CB SER A 41 -1.515 -0.424 12.400 1.00 0.00 C ATOM 568 OG SER A 41 -1.408 -1.588 13.202 1.00 0.00 O ATOM 0 H SER A 41 -1.670 1.270 10.575 1.00 0.00 H new ATOM 0 HA SER A 41 -1.230 -1.579 10.611 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.570 0.119 12.413 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.270 0.241 12.818 1.00 0.00 H new ATOM 0 HG SER A 41 -1.170 -1.333 14.118 1.00 0.00 H new ATOM 574 N TYR A 42 -4.257 -0.347 10.707 1.00 0.00 N ATOM 575 CA TYR A 42 -5.672 -0.689 10.630 1.00 0.00 C ATOM 576 C TYR A 42 -6.080 -1.000 9.192 1.00 0.00 C ATOM 577 O TYR A 42 -5.507 -0.462 8.245 1.00 0.00 O ATOM 578 CB TYR A 42 -6.526 0.456 11.178 1.00 0.00 C ATOM 579 CG TYR A 42 -6.194 1.802 10.575 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.772 2.210 9.380 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.303 2.664 11.201 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.471 3.440 8.825 1.00 0.00 C ATOM 583 CE2 TYR A 42 -4.997 3.896 10.653 1.00 0.00 C ATOM 584 CZ TYR A 42 -5.584 4.278 9.465 1.00 0.00 C ATOM 585 OH TYR A 42 -5.282 5.504 8.917 1.00 0.00 O ATOM 0 H TYR A 42 -4.057 0.648 10.603 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.838 -1.579 11.236 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -7.577 0.234 10.994 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.396 0.510 12.259 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.468 1.556 8.876 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.842 2.367 12.131 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.929 3.742 7.895 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.302 4.555 11.152 1.00 0.00 H new ATOM 0 HH TYR A 42 -4.642 5.971 9.493 1.00 0.00 H new