USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 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= -0.0153 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0759 X(o=-0.076,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= 0 (180deg=-0.221) USER MOD Single : A 20 THR OG1 : rot -130:sc= -0.0782 USER MOD Single : A 21 THR OG1 : rot -120:sc= -0.333 USER MOD Single : A 25 THR OG1 : rot -131:sc= 0.104 USER MOD Single : A 26 SER OG : rot -55:sc= 0.424 USER MOD Single : A 28 SER OG : rot 34:sc= 0.291 USER MOD Single : A 29 SER OG : rot 33:sc= 0.0885 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.756 F(o=-2.1,f=-0.76) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00335 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 12.764 7.523 -3.469 1.00 0.00 N ATOM 43 CA CYS A 4 11.898 7.041 -4.539 1.00 0.00 C ATOM 44 C CYS A 4 10.649 6.376 -3.970 1.00 0.00 C ATOM 45 O CYS A 4 10.731 5.561 -3.052 1.00 0.00 O ATOM 46 CB CYS A 4 12.655 6.053 -5.429 1.00 0.00 C ATOM 47 SG CYS A 4 12.241 6.179 -7.199 1.00 0.00 S ATOM 0 HA CYS A 4 11.590 7.898 -5.138 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.726 6.215 -5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.445 5.039 -5.089 1.00 0.00 H new ATOM 52 N THR A 5 9.493 6.731 -4.522 1.00 0.00 N ATOM 53 CA THR A 5 8.226 6.169 -4.069 1.00 0.00 C ATOM 54 C THR A 5 8.208 4.655 -4.247 1.00 0.00 C ATOM 55 O THR A 5 7.824 4.148 -5.301 1.00 0.00 O ATOM 56 CB THR A 5 7.062 6.798 -4.838 1.00 0.00 C ATOM 57 OG1 THR A 5 7.248 6.655 -6.235 1.00 0.00 O ATOM 58 CG2 THR A 5 6.880 8.272 -4.547 1.00 0.00 C ATOM 0 H THR A 5 9.408 7.405 -5.283 1.00 0.00 H new ATOM 0 HA THR A 5 8.116 6.393 -3.008 1.00 0.00 H new ATOM 0 HB THR A 5 6.172 6.265 -4.502 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.493 7.062 -6.709 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.039 8.656 -5.124 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.684 8.412 -3.484 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.786 8.812 -4.823 1.00 0.00 H new ATOM 66 N THR A 6 8.625 3.937 -3.209 1.00 0.00 N ATOM 67 CA THR A 6 8.657 2.480 -3.250 1.00 0.00 C ATOM 68 C THR A 6 8.248 1.889 -1.905 1.00 0.00 C ATOM 69 O THR A 6 8.752 2.295 -0.858 1.00 0.00 O ATOM 70 CB THR A 6 10.055 1.990 -3.632 1.00 0.00 C ATOM 71 OG1 THR A 6 10.181 0.599 -3.395 1.00 0.00 O ATOM 72 CG2 THR A 6 11.162 2.687 -2.871 1.00 0.00 C ATOM 0 H THR A 6 8.945 4.341 -2.329 1.00 0.00 H new ATOM 0 HA THR A 6 7.944 2.147 -4.005 1.00 0.00 H new ATOM 0 HB THR A 6 10.163 2.222 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.081 0.304 -3.647 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.127 2.293 -3.190 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.123 3.758 -3.072 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.034 2.513 -1.803 1.00 0.00 H new ATOM 80 N GLY A 7 7.332 0.927 -1.941 1.00 0.00 N ATOM 81 CA GLY A 7 6.871 0.296 -0.719 1.00 0.00 C ATOM 82 C GLY A 7 5.812 -0.761 -0.975 1.00 0.00 C ATOM 83 O GLY A 7 5.808 -1.393 -2.031 1.00 0.00 O ATOM 0 H GLY A 7 6.901 0.573 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.719 -0.160 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.467 1.057 -0.051 1.00 0.00 H new ATOM 87 N PRO A 8 4.892 -0.977 -0.019 1.00 0.00 N ATOM 88 CA PRO A 8 3.824 -1.972 -0.160 1.00 0.00 C ATOM 89 C PRO A 8 3.048 -1.808 -1.462 1.00 0.00 C ATOM 90 O PRO A 8 2.913 -2.752 -2.240 1.00 0.00 O ATOM 91 CB PRO A 8 2.918 -1.696 1.042 1.00 0.00 C ATOM 92 CG PRO A 8 3.811 -1.065 2.052 1.00 0.00 C ATOM 93 CD PRO A 8 4.821 -0.268 1.273 1.00 0.00 C ATOM 0 HA PRO A 8 4.216 -2.989 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.094 -1.034 0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.476 -2.616 1.424 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.244 -0.423 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.300 -1.821 2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.505 0.767 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.789 -0.247 1.774 1.00 0.00 H new ATOM 101 N CYS A 9 2.540 -0.602 -1.693 1.00 0.00 N ATOM 102 CA CYS A 9 1.777 -0.313 -2.902 1.00 0.00 C ATOM 103 C CYS A 9 2.707 -0.041 -4.080 1.00 0.00 C ATOM 104 O CYS A 9 2.623 -0.703 -5.115 1.00 0.00 O ATOM 105 CB CYS A 9 0.858 0.889 -2.675 1.00 0.00 C ATOM 106 SG CYS A 9 -0.675 0.494 -1.773 1.00 0.00 S ATOM 0 H CYS A 9 2.643 0.191 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 9 1.169 -1.187 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.406 1.652 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.597 1.321 -3.641 1.00 0.00 H new ATOM 111 N CYS A 10 3.592 0.936 -3.915 1.00 0.00 N ATOM 112 CA CYS A 10 4.539 1.295 -4.965 1.00 0.00 C ATOM 113 C CYS A 10 5.429 0.110 -5.325 1.00 0.00 C ATOM 114 O CYS A 10 5.803 -0.683 -4.460 1.00 0.00 O ATOM 115 CB CYS A 10 5.400 2.479 -4.521 1.00 0.00 C ATOM 116 SG CYS A 10 4.446 3.962 -4.062 1.00 0.00 S ATOM 0 H CYS A 10 3.674 1.493 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 10 3.970 1.580 -5.850 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.008 2.173 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.087 2.737 -5.327 1.00 0.00 H new ATOM 121 N ARG A 11 5.764 -0.005 -6.606 1.00 0.00 N ATOM 122 CA ARG A 11 6.611 -1.094 -7.080 1.00 0.00 C ATOM 123 C ARG A 11 7.824 -0.554 -7.830 1.00 0.00 C ATOM 124 O ARG A 11 8.940 -0.559 -7.311 1.00 0.00 O ATOM 125 CB ARG A 11 5.811 -2.031 -7.987 1.00 0.00 C ATOM 126 CG ARG A 11 4.869 -2.953 -7.229 1.00 0.00 C ATOM 127 CD ARG A 11 5.586 -4.199 -6.737 1.00 0.00 C ATOM 128 NE ARG A 11 5.106 -4.624 -5.424 1.00 0.00 N ATOM 129 CZ ARG A 11 5.380 -5.809 -4.882 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.130 -6.688 -5.535 1.00 0.00 N ATOM 131 NH2 ARG A 11 4.904 -6.115 -3.683 1.00 0.00 N ATOM 0 H ARG A 11 5.462 0.642 -7.334 1.00 0.00 H new ATOM 0 HA ARG A 11 6.963 -1.652 -6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.233 -1.434 -8.692 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.504 -2.635 -8.573 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.441 -2.420 -6.381 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.040 -3.240 -7.876 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.443 -5.007 -7.454 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.657 -4.005 -6.686 1.00 0.00 H new ATOM 0 HE ARG A 11 4.527 -3.975 -4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.500 -6.457 -6.457 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.336 -7.594 -5.115 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.328 -5.443 -3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.114 -7.023 -3.267 1.00 0.00 H new ATOM 145 N GLN A 12 7.598 -0.089 -9.055 1.00 0.00 N ATOM 146 CA GLN A 12 8.673 0.454 -9.877 1.00 0.00 C ATOM 147 C GLN A 12 8.809 1.960 -9.671 1.00 0.00 C ATOM 148 O GLN A 12 8.744 2.737 -10.624 1.00 0.00 O ATOM 149 CB GLN A 12 8.417 0.147 -11.354 1.00 0.00 C ATOM 150 CG GLN A 12 8.817 -1.262 -11.761 1.00 0.00 C ATOM 151 CD GLN A 12 10.209 -1.323 -12.360 1.00 0.00 C ATOM 152 OE1 GLN A 12 11.110 -1.947 -11.801 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.390 -0.671 -13.503 1.00 0.00 N ATOM 0 H GLN A 12 6.680 -0.078 -9.500 1.00 0.00 H new ATOM 0 HA GLN A 12 9.606 -0.020 -9.572 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.358 0.291 -11.568 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.966 0.863 -11.966 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.772 -1.915 -10.889 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.097 -1.646 -12.484 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.614 -0.167 -13.931 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.305 -0.675 -13.953 1.00 0.00 H new ATOM 162 N CYS A 13 8.999 2.365 -8.419 1.00 0.00 N ATOM 163 CA CYS A 13 9.145 3.778 -8.087 1.00 0.00 C ATOM 164 C CYS A 13 7.908 4.567 -8.507 1.00 0.00 C ATOM 165 O CYS A 13 7.999 5.744 -8.854 1.00 0.00 O ATOM 166 CB CYS A 13 10.388 4.357 -8.765 1.00 0.00 C ATOM 167 SG CYS A 13 11.901 4.256 -7.755 1.00 0.00 S ATOM 0 H CYS A 13 9.055 1.735 -7.618 1.00 0.00 H new ATOM 0 HA CYS A 13 9.257 3.862 -7.006 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.555 3.830 -9.704 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.200 5.401 -9.015 1.00 0.00 H new ATOM 172 N LYS A 14 6.753 3.910 -8.472 1.00 0.00 N ATOM 173 CA LYS A 14 5.498 4.550 -8.848 1.00 0.00 C ATOM 174 C LYS A 14 4.445 4.363 -7.761 1.00 0.00 C ATOM 175 O LYS A 14 4.540 3.449 -6.942 1.00 0.00 O ATOM 176 CB LYS A 14 4.988 3.980 -10.172 1.00 0.00 C ATOM 177 CG LYS A 14 5.912 4.250 -11.348 1.00 0.00 C ATOM 178 CD LYS A 14 5.800 5.689 -11.825 1.00 0.00 C ATOM 179 CE LYS A 14 6.266 5.837 -13.264 1.00 0.00 C ATOM 180 NZ LYS A 14 7.745 5.713 -13.385 1.00 0.00 N ATOM 0 H LYS A 14 6.660 2.935 -8.187 1.00 0.00 H new ATOM 0 HA LYS A 14 5.685 5.617 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.853 2.904 -10.066 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.007 4.404 -10.387 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.942 4.041 -11.059 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.667 3.574 -12.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.766 6.022 -11.740 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.396 6.335 -11.180 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.786 5.077 -13.881 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.950 6.806 -13.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.022 5.820 -14.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.203 6.454 -12.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.044 4.778 -13.041 1.00 0.00 H new ATOM 194 N LEU A 15 3.443 5.235 -7.758 1.00 0.00 N ATOM 195 CA LEU A 15 2.372 5.165 -6.771 1.00 0.00 C ATOM 196 C LEU A 15 1.076 4.674 -7.407 1.00 0.00 C ATOM 197 O LEU A 15 0.499 5.344 -8.264 1.00 0.00 O ATOM 198 CB LEU A 15 2.151 6.536 -6.129 1.00 0.00 C ATOM 199 CG LEU A 15 1.813 6.506 -4.638 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.743 7.918 -4.077 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.501 5.772 -4.405 1.00 0.00 C ATOM 0 H LEU A 15 3.350 5.999 -8.428 1.00 0.00 H new ATOM 0 HA LEU A 15 2.669 4.454 -6.000 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.050 7.135 -6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.344 7.042 -6.659 1.00 0.00 H new ATOM 0 HG LEU A 15 2.605 5.970 -4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.501 7.876 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.706 8.411 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.971 8.481 -4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.275 5.760 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.301 6.281 -4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.587 4.748 -4.769 1.00 0.00 H new ATOM 213 N LYS A 16 0.622 3.499 -6.983 1.00 0.00 N ATOM 214 CA LYS A 16 -0.606 2.917 -7.511 1.00 0.00 C ATOM 215 C LYS A 16 -1.798 3.835 -7.253 1.00 0.00 C ATOM 216 O LYS A 16 -1.729 4.737 -6.418 1.00 0.00 O ATOM 217 CB LYS A 16 -0.857 1.546 -6.880 1.00 0.00 C ATOM 218 CG LYS A 16 -0.254 0.394 -7.666 1.00 0.00 C ATOM 219 CD LYS A 16 0.182 -0.738 -6.751 1.00 0.00 C ATOM 220 CE LYS A 16 1.305 -1.554 -7.369 1.00 0.00 C ATOM 221 NZ LYS A 16 1.030 -1.888 -8.794 1.00 0.00 N ATOM 0 H LYS A 16 1.087 2.931 -6.275 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.489 2.798 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.447 1.540 -5.870 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.932 1.389 -6.788 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.984 0.021 -8.385 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.603 0.751 -8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.512 -0.329 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.669 -1.387 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.239 -0.996 -7.301 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.441 -2.474 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.675 -2.643 -9.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.046 -2.211 -8.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.176 -1.043 -9.383 1.00 0.00 H new ATOM 235 N PRO A 17 -2.914 3.616 -7.971 1.00 0.00 N ATOM 236 CA PRO A 17 -4.125 4.429 -7.816 1.00 0.00 C ATOM 237 C PRO A 17 -4.800 4.209 -6.467 1.00 0.00 C ATOM 238 O PRO A 17 -4.792 3.102 -5.930 1.00 0.00 O ATOM 239 CB PRO A 17 -5.029 3.945 -8.952 1.00 0.00 C ATOM 240 CG PRO A 17 -4.563 2.561 -9.246 1.00 0.00 C ATOM 241 CD PRO A 17 -3.082 2.561 -8.988 1.00 0.00 C ATOM 0 HA PRO A 17 -3.906 5.496 -7.855 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.078 3.954 -8.654 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.941 4.587 -9.829 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.070 1.835 -8.611 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.780 2.287 -10.279 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.737 1.593 -8.624 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.516 2.781 -9.893 1.00 0.00 H new ATOM 249 N ALA A 18 -5.384 5.272 -5.925 1.00 0.00 N ATOM 250 CA ALA A 18 -6.065 5.198 -4.637 1.00 0.00 C ATOM 251 C ALA A 18 -7.180 4.159 -4.664 1.00 0.00 C ATOM 252 O ALA A 18 -8.264 4.410 -5.191 1.00 0.00 O ATOM 253 CB ALA A 18 -6.621 6.562 -4.256 1.00 0.00 C ATOM 0 H ALA A 18 -5.400 6.196 -6.358 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.337 4.891 -3.886 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.127 6.493 -3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.805 7.281 -4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.330 6.891 -5.015 1.00 0.00 H new ATOM 259 N GLY A 19 -6.907 2.991 -4.093 1.00 0.00 N ATOM 260 CA GLY A 19 -7.897 1.930 -4.062 1.00 0.00 C ATOM 261 C GLY A 19 -7.269 0.551 -4.040 1.00 0.00 C ATOM 262 O GLY A 19 -7.853 -0.396 -3.512 1.00 0.00 O ATOM 0 H GLY A 19 -6.017 2.760 -3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.528 2.052 -3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.545 2.017 -4.934 1.00 0.00 H new ATOM 266 N THR A 20 -6.076 0.437 -4.614 1.00 0.00 N ATOM 267 CA THR A 20 -5.368 -0.837 -4.658 1.00 0.00 C ATOM 268 C THR A 20 -5.092 -1.356 -3.250 1.00 0.00 C ATOM 269 O THR A 20 -5.327 -0.658 -2.264 1.00 0.00 O ATOM 270 CB THR A 20 -4.053 -0.687 -5.425 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.112 0.417 -6.310 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.692 -1.910 -6.240 1.00 0.00 C ATOM 0 H THR A 20 -5.579 1.211 -5.055 1.00 0.00 H new ATOM 0 HA THR A 20 -6.002 -1.558 -5.174 1.00 0.00 H new ATOM 0 HB THR A 20 -3.289 -0.541 -4.662 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.818 0.137 -7.202 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.749 -1.736 -6.758 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.590 -2.771 -5.579 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.477 -2.105 -6.971 1.00 0.00 H new ATOM 280 N THR A 21 -4.593 -2.584 -3.165 1.00 0.00 N ATOM 281 CA THR A 21 -4.285 -3.196 -1.877 1.00 0.00 C ATOM 282 C THR A 21 -2.782 -3.197 -1.621 1.00 0.00 C ATOM 283 O THR A 21 -1.992 -3.544 -2.499 1.00 0.00 O ATOM 284 CB THR A 21 -4.823 -4.627 -1.828 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.791 -5.220 -3.114 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.245 -4.715 -1.317 1.00 0.00 C ATOM 0 H THR A 21 -4.393 -3.175 -3.972 1.00 0.00 H new ATOM 0 HA THR A 21 -4.768 -2.606 -1.098 1.00 0.00 H new ATOM 0 HB THR A 21 -4.171 -5.156 -1.133 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.699 -5.475 -3.379 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.564 -5.757 -1.308 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.294 -4.312 -0.306 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.902 -4.140 -1.969 1.00 0.00 H new ATOM 294 N CYS A 22 -2.393 -2.805 -0.412 1.00 0.00 N ATOM 295 CA CYS A 22 -0.983 -2.761 -0.039 1.00 0.00 C ATOM 296 C CYS A 22 -0.517 -4.114 0.488 1.00 0.00 C ATOM 297 O CYS A 22 0.597 -4.553 0.201 1.00 0.00 O ATOM 298 CB CYS A 22 -0.747 -1.679 1.017 1.00 0.00 C ATOM 299 SG CYS A 22 -1.700 -1.918 2.551 1.00 0.00 S ATOM 0 H CYS A 22 -3.034 -2.513 0.326 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.404 -2.521 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.315 -1.651 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.002 -0.709 0.591 1.00 0.00 H new ATOM 304 N TRP A 23 -1.376 -4.769 1.262 1.00 0.00 N ATOM 305 CA TRP A 23 -1.052 -6.073 1.830 1.00 0.00 C ATOM 306 C TRP A 23 -2.271 -6.989 1.820 1.00 0.00 C ATOM 307 O TRP A 23 -3.242 -6.755 2.538 1.00 0.00 O ATOM 308 CB TRP A 23 -0.530 -5.914 3.259 1.00 0.00 C ATOM 309 CG TRP A 23 0.103 -7.159 3.802 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.942 -8.007 3.140 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.054 -7.696 5.121 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.318 -9.039 3.966 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.720 -8.870 5.187 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.772 -7.297 6.252 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.794 -9.649 6.339 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.697 -8.071 7.395 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.082 -9.235 7.431 1.00 0.00 C ATOM 0 H TRP A 23 -2.301 -4.419 1.510 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.275 -6.527 1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.199 -5.104 3.284 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.355 -5.621 3.909 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.264 -7.885 2.116 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.941 -9.806 3.712 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.374 -6.401 6.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.392 -10.548 6.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.248 -7.773 8.275 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.121 -9.817 8.340 1.00 0.00 H new ATOM 328 N ARG A 24 -2.212 -8.034 1.001 1.00 0.00 N ATOM 329 CA ARG A 24 -3.311 -8.987 0.897 1.00 0.00 C ATOM 330 C ARG A 24 -2.940 -10.319 1.541 1.00 0.00 C ATOM 331 O ARG A 24 -2.055 -11.027 1.061 1.00 0.00 O ATOM 332 CB ARG A 24 -3.688 -9.205 -0.570 1.00 0.00 C ATOM 333 CG ARG A 24 -4.713 -8.210 -1.088 1.00 0.00 C ATOM 334 CD ARG A 24 -5.091 -8.500 -2.532 1.00 0.00 C ATOM 335 NE ARG A 24 -6.330 -9.269 -2.630 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.055 -9.367 -3.742 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.670 -8.748 -4.851 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.169 -10.087 -3.745 1.00 0.00 N ATOM 0 H ARG A 24 -1.415 -8.242 0.400 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.168 -8.573 1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.788 -9.139 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.081 -10.215 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.605 -8.246 -0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.312 -7.200 -1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.204 -7.560 -3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.283 -9.051 -3.015 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.658 -9.759 -1.798 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.814 -8.193 -4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.230 -8.827 -5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.470 -10.565 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.725 -10.163 -4.597 1.00 0.00 H new ATOM 352 N THR A 25 -3.623 -10.653 2.631 1.00 0.00 N ATOM 353 CA THR A 25 -3.365 -11.900 3.342 1.00 0.00 C ATOM 354 C THR A 25 -4.658 -12.485 3.900 1.00 0.00 C ATOM 355 O THR A 25 -5.741 -11.941 3.686 1.00 0.00 O ATOM 356 CB THR A 25 -2.365 -11.668 4.476 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.511 -10.365 5.014 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.923 -11.828 4.045 1.00 0.00 C ATOM 0 H THR A 25 -4.359 -10.078 3.041 1.00 0.00 H new ATOM 0 HA THR A 25 -2.941 -12.612 2.634 1.00 0.00 H new ATOM 0 HB THR A 25 -2.591 -12.431 5.221 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.632 -9.935 5.072 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.267 -11.650 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.765 -12.839 3.671 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.697 -11.110 3.257 1.00 0.00 H new ATOM 366 N SER A 26 -4.537 -13.597 4.618 1.00 0.00 N ATOM 367 CA SER A 26 -5.696 -14.256 5.208 1.00 0.00 C ATOM 368 C SER A 26 -5.845 -13.884 6.680 1.00 0.00 C ATOM 369 O SER A 26 -6.342 -14.674 7.482 1.00 0.00 O ATOM 370 CB SER A 26 -5.574 -15.774 5.063 1.00 0.00 C ATOM 371 OG SER A 26 -6.795 -16.417 5.385 1.00 0.00 O ATOM 0 H SER A 26 -3.648 -14.060 4.805 1.00 0.00 H new ATOM 0 HA SER A 26 -6.585 -13.917 4.676 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.287 -16.023 4.041 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.782 -16.142 5.715 1.00 0.00 H new ATOM 0 HG SER A 26 -7.080 -16.146 6.283 1.00 0.00 H new ATOM 377 N VAL A 27 -5.409 -12.677 7.027 1.00 0.00 N ATOM 378 CA VAL A 27 -5.494 -12.201 8.403 1.00 0.00 C ATOM 379 C VAL A 27 -6.192 -10.849 8.476 1.00 0.00 C ATOM 380 O VAL A 27 -7.030 -10.616 9.347 1.00 0.00 O ATOM 381 CB VAL A 27 -4.099 -12.081 9.043 1.00 0.00 C ATOM 382 CG1 VAL A 27 -3.539 -13.458 9.368 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.155 -11.316 8.128 1.00 0.00 C ATOM 0 H VAL A 27 -4.994 -12.012 6.375 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.077 -12.937 8.956 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.195 -11.524 9.975 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.553 -13.352 9.820 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.205 -13.966 10.066 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.458 -14.043 8.452 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.174 -11.241 8.597 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.063 -11.842 7.178 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.550 -10.315 7.952 1.00 0.00 H new ATOM 387 N SER A 28 -5.839 -9.961 7.555 1.00 0.00 N ATOM 388 CA SER A 28 -6.430 -8.628 7.511 1.00 0.00 C ATOM 389 C SER A 28 -6.341 -8.040 6.106 1.00 0.00 C ATOM 390 O SER A 28 -5.886 -8.702 5.174 1.00 0.00 O ATOM 391 CB SER A 28 -5.729 -7.704 8.508 1.00 0.00 C ATOM 392 OG SER A 28 -6.382 -7.720 9.766 1.00 0.00 O ATOM 0 H SER A 28 -5.146 -10.139 6.828 1.00 0.00 H new ATOM 0 HA SER A 28 -7.482 -8.714 7.784 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.692 -8.015 8.630 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.713 -6.687 8.116 1.00 0.00 H new ATOM 0 HG SER A 28 -6.740 -8.616 9.938 1.00 0.00 H new ATOM 398 N SER A 29 -6.779 -6.794 5.963 1.00 0.00 N ATOM 399 CA SER A 29 -6.749 -6.117 4.672 1.00 0.00 C ATOM 400 C SER A 29 -6.573 -4.612 4.850 1.00 0.00 C ATOM 401 O SER A 29 -6.990 -4.044 5.859 1.00 0.00 O ATOM 402 CB SER A 29 -8.034 -6.403 3.892 1.00 0.00 C ATOM 403 OG SER A 29 -7.888 -7.550 3.072 1.00 0.00 O ATOM 0 H SER A 29 -7.159 -6.232 6.725 1.00 0.00 H new ATOM 0 HA SER A 29 -5.898 -6.500 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.860 -6.552 4.588 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.288 -5.541 3.275 1.00 0.00 H new ATOM 0 HG SER A 29 -7.283 -8.187 3.506 1.00 0.00 H new ATOM 409 N HIS A 30 -5.954 -3.973 3.863 1.00 0.00 N ATOM 410 CA HIS A 30 -5.723 -2.534 3.910 1.00 0.00 C ATOM 411 C HIS A 30 -5.897 -1.910 2.529 1.00 0.00 C ATOM 412 O HIS A 30 -6.089 -2.614 1.538 1.00 0.00 O ATOM 413 CB HIS A 30 -4.319 -2.239 4.443 1.00 0.00 C ATOM 414 CG HIS A 30 -4.271 -2.047 5.927 1.00 0.00 C ATOM 415 ND1 HIS A 30 -4.193 -2.947 6.936 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -4.305 -0.805 6.527 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -4.180 -2.240 8.113 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -4.248 -0.950 7.839 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.603 -4.429 3.021 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.459 -2.094 4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.655 -3.059 4.169 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.935 -1.342 3.956 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.152 -3.962 6.840 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.368 0.139 6.005 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.123 -2.669 9.102 1.00 0.00 H new ATOM 427 N TYR A 31 -5.828 -0.584 2.472 1.00 0.00 N ATOM 428 CA TYR A 31 -5.978 0.135 1.213 1.00 0.00 C ATOM 429 C TYR A 31 -5.198 1.446 1.238 1.00 0.00 C ATOM 430 O TYR A 31 -5.353 2.254 2.154 1.00 0.00 O ATOM 431 CB TYR A 31 -7.456 0.413 0.933 1.00 0.00 C ATOM 432 CG TYR A 31 -8.353 -0.782 1.166 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.161 -0.858 2.293 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.390 -1.833 0.259 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.982 -1.949 2.510 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.208 -2.927 0.469 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.002 -2.980 1.596 1.00 0.00 C ATOM 438 OH TYR A 31 -10.818 -4.068 1.808 1.00 0.00 O ATOM 0 H TYR A 31 -5.669 0.014 3.283 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.576 -0.491 0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.789 1.235 1.567 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.565 0.743 -0.100 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.148 -0.052 3.012 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.770 -1.795 -0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.605 -1.993 3.391 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.226 -3.737 -0.246 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.714 -4.704 1.070 1.00 0.00 H new ATOM 448 N CYS A 32 -4.360 1.650 0.227 1.00 0.00 N ATOM 449 CA CYS A 32 -3.556 2.862 0.134 1.00 0.00 C ATOM 450 C CYS A 32 -4.442 4.089 -0.060 1.00 0.00 C ATOM 451 O CYS A 32 -5.650 3.969 -0.260 1.00 0.00 O ATOM 452 CB CYS A 32 -2.559 2.750 -1.022 1.00 0.00 C ATOM 453 SG CYS A 32 -0.933 2.085 -0.539 1.00 0.00 S ATOM 0 H CYS A 32 -4.220 0.991 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.007 2.977 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.986 2.111 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.419 3.736 -1.464 1.00 0.00 H new ATOM 458 N THR A 33 -3.832 5.268 0.001 1.00 0.00 N ATOM 459 CA THR A 33 -4.565 6.517 -0.168 1.00 0.00 C ATOM 460 C THR A 33 -4.287 7.131 -1.536 1.00 0.00 C ATOM 461 O THR A 33 -5.145 7.798 -2.115 1.00 0.00 O ATOM 462 CB THR A 33 -4.188 7.508 0.934 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.894 8.039 0.710 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.199 6.895 2.318 1.00 0.00 C ATOM 0 H THR A 33 -2.832 5.385 0.166 1.00 0.00 H new ATOM 0 HA THR A 33 -5.630 6.295 -0.099 1.00 0.00 H new ATOM 0 HB THR A 33 -4.948 8.289 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.672 8.672 1.424 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.923 7.651 3.053 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.197 6.519 2.542 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.485 6.073 2.357 1.00 0.00 H new ATOM 472 N GLY A 34 -3.082 6.902 -2.048 1.00 0.00 N ATOM 473 CA GLY A 34 -2.712 7.440 -3.344 1.00 0.00 C ATOM 474 C GLY A 34 -1.658 8.525 -3.243 1.00 0.00 C ATOM 475 O GLY A 34 -0.878 8.730 -4.173 1.00 0.00 O ATOM 0 H GLY A 34 -2.355 6.353 -1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.339 6.634 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.599 7.844 -3.833 1.00 0.00 H new ATOM 479 N ARG A 35 -1.637 9.223 -2.112 1.00 0.00 N ATOM 480 CA ARG A 35 -0.671 10.294 -1.893 1.00 0.00 C ATOM 481 C ARG A 35 0.700 9.727 -1.541 1.00 0.00 C ATOM 482 O ARG A 35 1.730 10.318 -1.867 1.00 0.00 O ATOM 483 CB ARG A 35 -1.153 11.223 -0.778 1.00 0.00 C ATOM 484 CG ARG A 35 -0.800 12.683 -1.007 1.00 0.00 C ATOM 485 CD ARG A 35 0.621 12.990 -0.561 1.00 0.00 C ATOM 486 NE ARG A 35 1.272 13.961 -1.436 1.00 0.00 N ATOM 487 CZ ARG A 35 2.589 14.154 -1.480 1.00 0.00 C ATOM 488 NH1 ARG A 35 3.396 13.444 -0.701 1.00 0.00 N ATOM 489 NH2 ARG A 35 3.099 15.058 -2.304 1.00 0.00 N ATOM 0 H ARG A 35 -2.277 9.066 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.582 10.863 -2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.235 11.130 -0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.720 10.897 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.910 12.923 -2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.499 13.317 -0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.606 13.374 0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.203 12.069 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 35 0.683 14.525 -2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.008 12.747 -0.065 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.404 13.595 -0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.483 15.606 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.108 15.206 -2.338 1.00 0.00 H new ATOM 503 N SER A 36 0.706 8.577 -0.874 1.00 0.00 N ATOM 504 CA SER A 36 1.952 7.930 -0.478 1.00 0.00 C ATOM 505 C SER A 36 1.891 6.429 -0.737 1.00 0.00 C ATOM 506 O SER A 36 0.827 5.880 -1.022 1.00 0.00 O ATOM 507 CB SER A 36 2.239 8.193 1.002 1.00 0.00 C ATOM 508 OG SER A 36 1.809 9.488 1.383 1.00 0.00 O ATOM 0 H SER A 36 -0.137 8.074 -0.597 1.00 0.00 H new ATOM 0 HA SER A 36 2.758 8.351 -1.078 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.733 7.445 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.307 8.091 1.192 1.00 0.00 H new ATOM 0 HG SER A 36 2.002 9.631 2.333 1.00 0.00 H new ATOM 514 N CYS A 37 3.041 5.769 -0.637 1.00 0.00 N ATOM 515 CA CYS A 37 3.118 4.330 -0.861 1.00 0.00 C ATOM 516 C CYS A 37 2.480 3.565 0.294 1.00 0.00 C ATOM 517 O CYS A 37 1.922 2.484 0.102 1.00 0.00 O ATOM 518 CB CYS A 37 4.576 3.897 -1.031 1.00 0.00 C ATOM 519 SG CYS A 37 5.426 4.684 -2.438 1.00 0.00 S ATOM 0 H CYS A 37 3.931 6.208 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 37 2.568 4.099 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.121 4.127 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.610 2.815 -1.159 1.00 0.00 H new ATOM 524 N GLU A 38 2.567 4.132 1.492 1.00 0.00 N ATOM 525 CA GLU A 38 1.998 3.503 2.679 1.00 0.00 C ATOM 526 C GLU A 38 0.477 3.433 2.581 1.00 0.00 C ATOM 527 O GLU A 38 -0.133 4.110 1.754 1.00 0.00 O ATOM 528 CB GLU A 38 2.405 4.275 3.935 1.00 0.00 C ATOM 529 CG GLU A 38 3.908 4.431 4.093 1.00 0.00 C ATOM 530 CD GLU A 38 4.285 5.664 4.890 1.00 0.00 C ATOM 531 OE1 GLU A 38 4.667 5.514 6.070 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.199 6.780 4.335 1.00 0.00 O ATOM 0 H GLU A 38 3.026 5.026 1.667 1.00 0.00 H new ATOM 0 HA GLU A 38 2.387 2.487 2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.946 5.263 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.007 3.763 4.811 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.312 3.547 4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.370 4.485 3.107 1.00 0.00 H new ATOM 539 N CYS A 39 -0.128 2.610 3.431 1.00 0.00 N ATOM 540 CA CYS A 39 -1.577 2.451 3.441 1.00 0.00 C ATOM 541 C CYS A 39 -2.131 2.596 4.857 1.00 0.00 C ATOM 542 O CYS A 39 -2.838 1.716 5.351 1.00 0.00 O ATOM 543 CB CYS A 39 -1.965 1.089 2.862 1.00 0.00 C ATOM 544 SG CYS A 39 -1.177 -0.326 3.698 1.00 0.00 S ATOM 0 H CYS A 39 0.363 2.043 4.122 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.009 3.236 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.047 0.976 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.700 1.067 1.805 1.00 0.00 H new ATOM 549 N PRO A 40 -1.816 3.715 5.532 1.00 0.00 N ATOM 550 CA PRO A 40 -2.286 3.972 6.898 1.00 0.00 C ATOM 551 C PRO A 40 -3.784 4.254 6.951 1.00 0.00 C ATOM 552 O PRO A 40 -4.238 5.327 6.554 1.00 0.00 O ATOM 553 CB PRO A 40 -1.493 5.210 7.319 1.00 0.00 C ATOM 554 CG PRO A 40 -1.164 5.902 6.042 1.00 0.00 C ATOM 555 CD PRO A 40 -0.979 4.816 5.018 1.00 0.00 C ATOM 0 HA PRO A 40 -2.136 3.112 7.550 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.080 5.851 7.977 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.590 4.935 7.864 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.964 6.582 5.749 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.259 6.500 6.144 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.302 5.138 4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.066 4.519 4.931 1.00 0.00 H new ATOM 563 N SER A 41 -4.546 3.283 7.444 1.00 0.00 N ATOM 564 CA SER A 41 -5.994 3.428 7.549 1.00 0.00 C ATOM 565 C SER A 41 -6.576 2.392 8.505 1.00 0.00 C ATOM 566 O SER A 41 -7.709 1.941 8.334 1.00 0.00 O ATOM 567 CB SER A 41 -6.643 3.288 6.171 1.00 0.00 C ATOM 568 OG SER A 41 -7.738 4.176 6.030 1.00 0.00 O ATOM 0 H SER A 41 -4.186 2.389 7.777 1.00 0.00 H new ATOM 0 HA SER A 41 -6.207 4.421 7.944 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.904 3.491 5.396 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.982 2.262 6.028 1.00 0.00 H new ATOM 0 HG SER A 41 -8.134 4.068 5.140 1.00 0.00 H new ATOM 574 N TYR A 42 -5.793 2.018 9.512 1.00 0.00 N ATOM 575 CA TYR A 42 -6.231 1.035 10.496 1.00 0.00 C ATOM 576 C TYR A 42 -6.535 -0.305 9.830 1.00 0.00 C ATOM 577 O TYR A 42 -6.811 -0.363 8.631 1.00 0.00 O ATOM 578 CB TYR A 42 -7.470 1.541 11.238 1.00 0.00 C ATOM 579 CG TYR A 42 -7.149 2.306 12.502 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.645 1.892 13.732 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.350 3.442 12.466 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.355 2.588 14.890 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.054 4.143 13.619 1.00 0.00 C ATOM 584 CZ TYR A 42 -6.559 3.712 14.828 1.00 0.00 C ATOM 585 OH TYR A 42 -6.267 4.408 15.979 1.00 0.00 O ATOM 0 H TYR A 42 -4.852 2.381 9.668 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.422 0.890 11.211 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -8.045 2.183 10.571 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -8.105 0.691 11.489 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.268 1.011 13.784 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.954 3.783 11.521 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.750 2.253 15.838 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.431 5.024 13.574 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.694 5.173 15.762 1.00 0.00 H new