USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 215 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 1 GLY N :NH3+ -153:sc= 1.2 (180deg=0.737) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.13) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00164) USER MOD Single : A 18 SER OG : rot -152:sc= 1.24 USER MOD Single : A 19 GLN : amide:sc= 0.768 K(o=0.77,f=-0.18) USER MOD Single : A 21 TYR OH : rot -2:sc= 1.25 USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= 1.05 (180deg=0.996) USER MOD Single : A 25 ASN : amide:sc= -0.0355 K(o=-0.036,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.678 28.385 34.462 1.00 0.00 N ATOM 2 CA GLY A 1 26.267 27.669 35.681 1.00 0.00 C ATOM 3 C GLY A 1 26.981 26.337 35.802 1.00 0.00 C ATOM 4 O GLY A 1 27.350 25.751 34.787 1.00 0.00 O ATOM 0 H1 GLY A 1 26.568 29.409 34.607 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.674 28.170 34.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.083 28.082 33.664 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.484 28.282 36.556 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.189 27.507 35.665 1.00 0.00 H new ATOM 10 N SER A 2 27.180 25.837 37.023 1.00 0.00 N ATOM 11 CA SER A 2 27.797 24.524 37.302 1.00 0.00 C ATOM 12 C SER A 2 27.092 23.366 36.577 1.00 0.00 C ATOM 13 O SER A 2 25.866 23.232 36.665 1.00 0.00 O ATOM 14 CB SER A 2 27.806 24.268 38.819 1.00 0.00 C ATOM 15 OG SER A 2 28.229 22.950 39.134 1.00 0.00 O ATOM 0 H SER A 2 26.913 26.340 37.870 1.00 0.00 H new ATOM 0 HA SER A 2 28.817 24.560 36.920 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.467 24.986 39.304 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.806 24.433 39.220 1.00 0.00 H new ATOM 0 HG SER A 2 28.223 22.828 40.106 1.00 0.00 H new ATOM 21 N GLY A 3 27.874 22.514 35.901 1.00 0.00 N ATOM 22 CA GLY A 3 27.471 21.188 35.406 1.00 0.00 C ATOM 23 C GLY A 3 26.877 21.103 33.996 1.00 0.00 C ATOM 24 O GLY A 3 26.473 20.014 33.574 1.00 0.00 O ATOM 0 H GLY A 3 28.843 22.737 35.674 1.00 0.00 H new ATOM 0 HA2 GLY A 3 28.345 20.537 35.441 1.00 0.00 H new ATOM 0 HA3 GLY A 3 26.740 20.778 36.103 1.00 0.00 H new ATOM 28 N CYS A 4 26.826 22.217 33.272 1.00 0.00 N ATOM 29 CA CYS A 4 26.103 22.378 32.002 1.00 0.00 C ATOM 30 C CYS A 4 26.974 23.093 30.945 1.00 0.00 C ATOM 31 O CYS A 4 26.668 24.206 30.512 1.00 0.00 O ATOM 32 CB CYS A 4 24.754 23.068 32.300 1.00 0.00 C ATOM 33 SG CYS A 4 23.759 22.164 33.534 1.00 0.00 S ATOM 0 H CYS A 4 27.305 23.070 33.560 1.00 0.00 H new ATOM 0 HA CYS A 4 25.883 21.410 31.551 1.00 0.00 H new ATOM 0 HB2 CYS A 4 24.940 24.080 32.660 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.184 23.158 31.375 1.00 0.00 H new ATOM 38 N MET A 5 28.101 22.474 30.564 1.00 0.00 N ATOM 39 CA MET A 5 29.075 23.009 29.594 1.00 0.00 C ATOM 40 C MET A 5 28.498 23.126 28.168 1.00 0.00 C ATOM 41 O MET A 5 27.622 22.341 27.800 1.00 0.00 O ATOM 42 CB MET A 5 30.332 22.120 29.578 1.00 0.00 C ATOM 43 CG MET A 5 31.188 22.303 30.834 1.00 0.00 C ATOM 44 SD MET A 5 32.751 21.376 30.790 1.00 0.00 S ATOM 45 CE MET A 5 33.466 21.940 32.354 1.00 0.00 C ATOM 0 H MET A 5 28.370 21.561 30.931 1.00 0.00 H new ATOM 0 HA MET A 5 29.329 24.018 29.918 1.00 0.00 H new ATOM 0 HB2 MET A 5 30.034 21.075 29.493 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.929 22.354 28.697 1.00 0.00 H new ATOM 0 HG2 MET A 5 31.407 23.363 30.963 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.613 21.988 31.705 1.00 0.00 H new ATOM 0 HE1 MET A 5 34.439 21.471 32.499 1.00 0.00 H new ATOM 0 HE2 MET A 5 33.586 23.023 32.330 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.805 21.666 33.176 1.00 0.00 H new ATOM 55 N PRO A 6 29.019 24.027 27.306 1.00 0.00 N ATOM 56 CA PRO A 6 28.493 24.211 25.951 1.00 0.00 C ATOM 57 C PRO A 6 28.550 22.938 25.090 1.00 0.00 C ATOM 58 O PRO A 6 27.569 22.623 24.413 1.00 0.00 O ATOM 59 CB PRO A 6 29.280 25.384 25.346 1.00 0.00 C ATOM 60 CG PRO A 6 30.519 25.531 26.227 1.00 0.00 C ATOM 61 CD PRO A 6 30.067 25.000 27.586 1.00 0.00 C ATOM 0 HA PRO A 6 27.427 24.434 25.985 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.555 25.182 24.311 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.686 26.298 25.346 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.359 24.959 25.834 1.00 0.00 H new ATOM 0 HG3 PRO A 6 30.843 26.570 26.291 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.897 24.537 28.120 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.693 25.807 28.216 1.00 0.00 H new ATOM 69 N GLU A 7 29.623 22.147 25.152 1.00 0.00 N ATOM 70 CA GLU A 7 29.734 20.856 24.479 1.00 0.00 C ATOM 71 C GLU A 7 28.837 19.735 25.043 1.00 0.00 C ATOM 72 O GLU A 7 28.746 18.663 24.449 1.00 0.00 O ATOM 73 CB GLU A 7 31.205 20.451 24.522 1.00 0.00 C ATOM 74 CG GLU A 7 31.808 20.360 25.934 1.00 0.00 C ATOM 75 CD GLU A 7 32.820 21.480 26.157 1.00 0.00 C ATOM 76 OE1 GLU A 7 32.435 22.667 26.195 1.00 0.00 O ATOM 77 OE2 GLU A 7 34.031 21.180 26.243 1.00 0.00 O ATOM 0 H GLU A 7 30.457 22.394 25.685 1.00 0.00 H new ATOM 0 HA GLU A 7 29.369 20.985 23.460 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.315 19.484 24.032 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.782 21.170 23.941 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.015 20.425 26.679 1.00 0.00 H new ATOM 0 HG3 GLU A 7 32.292 19.393 26.067 1.00 0.00 H new ATOM 84 N TYR A 8 28.149 19.967 26.164 1.00 0.00 N ATOM 85 CA TYR A 8 27.056 19.126 26.652 1.00 0.00 C ATOM 86 C TYR A 8 25.689 19.696 26.232 1.00 0.00 C ATOM 87 O TYR A 8 24.842 18.983 25.696 1.00 0.00 O ATOM 88 CB TYR A 8 27.207 18.987 28.169 1.00 0.00 C ATOM 89 CG TYR A 8 26.069 18.230 28.811 1.00 0.00 C ATOM 90 CD1 TYR A 8 25.934 16.848 28.596 1.00 0.00 C ATOM 91 CD2 TYR A 8 25.104 18.926 29.561 1.00 0.00 C ATOM 92 CE1 TYR A 8 24.824 16.159 29.117 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.994 18.239 30.088 1.00 0.00 C ATOM 94 CZ TYR A 8 23.845 16.855 29.857 1.00 0.00 C ATOM 95 OH TYR A 8 22.743 16.197 30.302 1.00 0.00 O ATOM 0 H TYR A 8 28.342 20.764 26.771 1.00 0.00 H new ATOM 0 HA TYR A 8 27.105 18.133 26.205 1.00 0.00 H new ATOM 0 HB2 TYR A 8 28.145 18.477 28.389 1.00 0.00 H new ATOM 0 HB3 TYR A 8 27.272 19.980 28.614 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.683 16.314 28.030 1.00 0.00 H new ATOM 0 HD2 TYR A 8 25.214 19.987 29.732 1.00 0.00 H new ATOM 0 HE1 TYR A 8 24.721 15.097 28.951 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.256 18.772 30.669 1.00 0.00 H new ATOM 0 HH TYR A 8 22.168 16.819 30.795 1.00 0.00 H new ATOM 105 N CYS A 9 25.499 21.012 26.353 1.00 0.00 N ATOM 106 CA CYS A 9 24.264 21.687 25.957 1.00 0.00 C ATOM 107 C CYS A 9 23.939 21.551 24.460 1.00 0.00 C ATOM 108 O CYS A 9 22.766 21.467 24.100 1.00 0.00 O ATOM 109 CB CYS A 9 24.364 23.154 26.379 1.00 0.00 C ATOM 110 SG CYS A 9 24.284 23.395 28.170 1.00 0.00 S ATOM 0 H CYS A 9 26.205 21.643 26.732 1.00 0.00 H new ATOM 0 HA CYS A 9 23.432 21.200 26.465 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.301 23.568 26.006 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.557 23.715 25.908 1.00 0.00 H new ATOM 115 N ALA A 10 24.947 21.451 23.589 1.00 0.00 N ATOM 116 CA ALA A 10 24.755 21.165 22.164 1.00 0.00 C ATOM 117 C ALA A 10 24.513 19.674 21.828 1.00 0.00 C ATOM 118 O ALA A 10 24.221 19.336 20.677 1.00 0.00 O ATOM 119 CB ALA A 10 25.924 21.783 21.397 1.00 0.00 C ATOM 0 H ALA A 10 25.925 21.567 23.854 1.00 0.00 H new ATOM 0 HA ALA A 10 23.820 21.625 21.844 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.806 21.585 20.332 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.941 22.860 21.566 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.860 21.346 21.746 1.00 0.00 H new ATOM 125 N GLY A 11 24.601 18.781 22.818 1.00 0.00 N ATOM 126 CA GLY A 11 24.084 17.409 22.755 1.00 0.00 C ATOM 127 C GLY A 11 22.655 17.269 23.295 1.00 0.00 C ATOM 128 O GLY A 11 21.906 16.404 22.836 1.00 0.00 O ATOM 0 H GLY A 11 25.046 18.997 23.710 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.108 17.067 21.720 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.744 16.754 23.323 1.00 0.00 H new ATOM 132 N GLN A 12 22.253 18.147 24.222 1.00 0.00 N ATOM 133 CA GLN A 12 20.902 18.182 24.797 1.00 0.00 C ATOM 134 C GLN A 12 19.895 19.040 24.010 1.00 0.00 C ATOM 135 O GLN A 12 18.703 18.734 24.054 1.00 0.00 O ATOM 136 CB GLN A 12 20.981 18.673 26.257 1.00 0.00 C ATOM 137 CG GLN A 12 21.695 17.696 27.207 1.00 0.00 C ATOM 138 CD GLN A 12 21.047 16.313 27.219 1.00 0.00 C ATOM 139 OE1 GLN A 12 19.906 16.132 27.634 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.713 15.311 26.693 1.00 0.00 N ATOM 0 H GLN A 12 22.869 18.867 24.601 1.00 0.00 H new ATOM 0 HA GLN A 12 20.522 17.162 24.744 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.500 19.631 26.280 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.970 18.849 26.626 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.739 17.602 26.909 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.688 18.106 28.217 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.661 15.455 26.346 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.282 14.389 26.631 1.00 0.00 H new ATOM 149 N CYS A 13 20.338 20.087 23.305 1.00 0.00 N ATOM 150 CA CYS A 13 19.474 21.070 22.638 1.00 0.00 C ATOM 151 C CYS A 13 19.884 21.334 21.180 1.00 0.00 C ATOM 152 O CYS A 13 21.069 21.290 20.837 1.00 0.00 O ATOM 153 CB CYS A 13 19.492 22.382 23.437 1.00 0.00 C ATOM 154 SG CYS A 13 19.026 22.253 25.183 1.00 0.00 S ATOM 0 H CYS A 13 21.332 20.280 23.179 1.00 0.00 H new ATOM 0 HA CYS A 13 18.466 20.655 22.608 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.494 22.806 23.379 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.818 23.089 22.953 1.00 0.00 H new ATOM 159 N ARG A 14 18.912 21.673 20.322 1.00 0.00 N ATOM 160 CA ARG A 14 19.106 21.981 18.890 1.00 0.00 C ATOM 161 C ARG A 14 18.861 23.466 18.618 1.00 0.00 C ATOM 162 O ARG A 14 17.884 24.036 19.115 1.00 0.00 O ATOM 163 CB ARG A 14 18.194 21.104 18.008 1.00 0.00 C ATOM 164 CG ARG A 14 18.268 19.585 18.254 1.00 0.00 C ATOM 165 CD ARG A 14 19.646 18.948 18.016 1.00 0.00 C ATOM 166 NE ARG A 14 19.575 17.493 18.253 1.00 0.00 N ATOM 167 CZ ARG A 14 20.409 16.542 17.879 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.529 16.766 17.256 1.00 0.00 N ATOM 169 NH2 ARG A 14 20.101 15.315 18.157 1.00 0.00 N ATOM 0 H ARG A 14 17.936 21.744 20.610 1.00 0.00 H new ATOM 0 HA ARG A 14 20.141 21.754 18.633 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.163 21.425 18.155 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.441 21.295 16.964 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.966 19.385 19.282 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.542 19.093 17.607 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.975 19.143 16.995 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.384 19.398 18.680 1.00 0.00 H new ATOM 0 HE ARG A 14 18.763 17.177 18.783 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.805 17.722 17.030 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.131 15.986 16.993 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.234 15.106 18.652 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.726 14.557 17.881 1.00 0.00 H new ATOM 183 N GLY A 15 19.735 24.101 17.841 1.00 0.00 N ATOM 184 CA GLY A 15 19.737 25.545 17.571 1.00 0.00 C ATOM 185 C GLY A 15 20.984 26.247 18.117 1.00 0.00 C ATOM 186 O GLY A 15 22.075 25.675 18.108 1.00 0.00 O ATOM 0 H GLY A 15 20.491 23.610 17.363 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.674 25.709 16.495 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.849 25.995 18.014 1.00 0.00 H new ATOM 190 N LYS A 16 20.833 27.492 18.587 1.00 0.00 N ATOM 191 CA LYS A 16 21.929 28.356 19.067 1.00 0.00 C ATOM 192 C LYS A 16 21.569 29.122 20.344 1.00 0.00 C ATOM 193 O LYS A 16 22.348 29.098 21.297 1.00 0.00 O ATOM 194 CB LYS A 16 22.298 29.306 17.907 1.00 0.00 C ATOM 195 CG LYS A 16 23.626 30.057 18.080 1.00 0.00 C ATOM 196 CD LYS A 16 24.840 29.199 17.689 1.00 0.00 C ATOM 197 CE LYS A 16 26.186 29.885 17.969 1.00 0.00 C ATOM 198 NZ LYS A 16 26.318 31.215 17.323 1.00 0.00 N ATOM 0 H LYS A 16 19.920 27.943 18.647 1.00 0.00 H new ATOM 0 HA LYS A 16 22.785 27.742 19.348 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.343 28.728 16.984 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.498 30.036 17.787 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.611 30.960 17.470 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.728 30.375 19.118 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.800 28.256 18.235 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.778 28.956 16.628 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.310 29.999 19.046 1.00 0.00 H new ATOM 0 HE3 LYS A 16 26.993 29.240 17.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.254 31.614 17.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.214 31.113 16.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.579 31.851 17.684 1.00 0.00 H new ATOM 212 N VAL A 17 20.372 29.707 20.408 1.00 0.00 N ATOM 213 CA VAL A 17 19.805 30.309 21.627 1.00 0.00 C ATOM 214 C VAL A 17 19.497 29.219 22.653 1.00 0.00 C ATOM 215 O VAL A 17 19.831 29.369 23.822 1.00 0.00 O ATOM 216 CB VAL A 17 18.538 31.132 21.307 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.959 31.797 22.563 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.830 32.246 20.291 1.00 0.00 C ATOM 0 H VAL A 17 19.753 29.780 19.601 1.00 0.00 H new ATOM 0 HA VAL A 17 20.543 30.992 22.048 1.00 0.00 H new ATOM 0 HB VAL A 17 17.820 30.423 20.894 1.00 0.00 H new ATOM 0 HG11 VAL A 17 17.069 32.366 22.296 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.694 31.030 23.291 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.702 32.467 22.995 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.915 32.804 20.090 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.585 32.920 20.697 1.00 0.00 H new ATOM 0 HG23 VAL A 17 19.197 31.806 19.364 1.00 0.00 H new ATOM 228 N SER A 18 18.958 28.075 22.223 1.00 0.00 N ATOM 229 CA SER A 18 18.735 26.899 23.081 1.00 0.00 C ATOM 230 C SER A 18 20.040 26.365 23.695 1.00 0.00 C ATOM 231 O SER A 18 20.100 26.100 24.897 1.00 0.00 O ATOM 232 CB SER A 18 18.031 25.814 22.260 1.00 0.00 C ATOM 233 OG SER A 18 18.861 25.434 21.176 1.00 0.00 O ATOM 0 H SER A 18 18.659 27.934 21.258 1.00 0.00 H new ATOM 0 HA SER A 18 18.105 27.198 23.919 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.815 24.950 22.888 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.076 26.185 21.889 1.00 0.00 H new ATOM 0 HG SER A 18 18.305 25.119 20.433 1.00 0.00 H new ATOM 239 N GLN A 19 21.114 26.284 22.898 1.00 0.00 N ATOM 240 CA GLN A 19 22.450 25.893 23.341 1.00 0.00 C ATOM 241 C GLN A 19 23.102 26.899 24.312 1.00 0.00 C ATOM 242 O GLN A 19 23.907 26.480 25.141 1.00 0.00 O ATOM 243 CB GLN A 19 23.322 25.626 22.108 1.00 0.00 C ATOM 244 CG GLN A 19 22.709 24.456 21.324 1.00 0.00 C ATOM 245 CD GLN A 19 23.569 23.938 20.198 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.589 24.483 19.790 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.167 22.828 19.648 1.00 0.00 N ATOM 0 H GLN A 19 21.071 26.495 21.901 1.00 0.00 H new ATOM 0 HA GLN A 19 22.356 24.979 23.927 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.375 26.516 21.481 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.342 25.387 22.409 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.507 23.638 22.016 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.749 24.772 20.915 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.319 22.370 19.983 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.700 22.416 18.882 1.00 0.00 H new ATOM 256 N ASP A 20 22.756 28.194 24.255 1.00 0.00 N ATOM 257 CA ASP A 20 23.112 29.181 25.305 1.00 0.00 C ATOM 258 C ASP A 20 22.201 29.101 26.554 1.00 0.00 C ATOM 259 O ASP A 20 22.662 29.248 27.687 1.00 0.00 O ATOM 260 CB ASP A 20 23.110 30.606 24.719 1.00 0.00 C ATOM 261 CG ASP A 20 23.667 31.657 25.694 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.001 31.988 26.701 1.00 0.00 O ATOM 263 OD2 ASP A 20 24.784 32.185 25.445 1.00 0.00 O ATOM 0 H ASP A 20 22.222 28.594 23.483 1.00 0.00 H new ATOM 0 HA ASP A 20 24.116 28.929 25.645 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.702 30.617 23.804 1.00 0.00 H new ATOM 0 HB3 ASP A 20 22.091 30.878 24.443 1.00 0.00 H new ATOM 268 N TYR A 21 20.908 28.821 26.382 1.00 0.00 N ATOM 269 CA TYR A 21 19.906 28.777 27.456 1.00 0.00 C ATOM 270 C TYR A 21 20.273 27.724 28.508 1.00 0.00 C ATOM 271 O TYR A 21 20.293 27.994 29.710 1.00 0.00 O ATOM 272 CB TYR A 21 18.525 28.492 26.842 1.00 0.00 C ATOM 273 CG TYR A 21 17.339 28.796 27.736 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.798 27.808 28.581 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.733 30.063 27.664 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.612 28.059 29.307 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.571 30.331 28.409 1.00 0.00 C ATOM 278 CZ TYR A 21 14.985 29.324 29.204 1.00 0.00 C ATOM 279 OH TYR A 21 13.789 29.576 29.801 1.00 0.00 O ATOM 0 H TYR A 21 20.514 28.612 25.465 1.00 0.00 H new ATOM 0 HA TYR A 21 19.879 29.741 27.964 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.426 29.075 25.926 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.483 27.441 26.557 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.293 26.852 28.675 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.160 30.831 27.036 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.187 27.291 29.936 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.125 31.314 28.372 1.00 0.00 H new ATOM 0 HH TYR A 21 13.464 28.762 30.238 1.00 0.00 H new ATOM 289 N CYS A 22 20.693 26.553 28.027 1.00 0.00 N ATOM 290 CA CYS A 22 21.185 25.455 28.843 1.00 0.00 C ATOM 291 C CYS A 22 22.402 25.829 29.715 1.00 0.00 C ATOM 292 O CYS A 22 22.533 25.274 30.805 1.00 0.00 O ATOM 293 CB CYS A 22 21.478 24.301 27.881 1.00 0.00 C ATOM 294 SG CYS A 22 22.359 22.879 28.564 1.00 0.00 S ATOM 0 H CYS A 22 20.698 26.342 27.029 1.00 0.00 H new ATOM 0 HA CYS A 22 20.431 25.169 29.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.531 23.950 27.472 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.060 24.693 27.047 1.00 0.00 H new ATOM 299 N LEU A 23 23.233 26.810 29.321 1.00 0.00 N ATOM 300 CA LEU A 23 24.456 27.162 30.075 1.00 0.00 C ATOM 301 C LEU A 23 24.176 27.666 31.498 1.00 0.00 C ATOM 302 O LEU A 23 25.010 27.491 32.391 1.00 0.00 O ATOM 303 CB LEU A 23 25.267 28.242 29.338 1.00 0.00 C ATOM 304 CG LEU A 23 25.716 27.878 27.917 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.415 29.080 27.282 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.684 26.698 27.894 1.00 0.00 C ATOM 0 H LEU A 23 23.083 27.375 28.485 1.00 0.00 H new ATOM 0 HA LEU A 23 25.021 26.233 30.148 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.668 29.151 29.289 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.151 28.475 29.931 1.00 0.00 H new ATOM 0 HG LEU A 23 24.821 27.597 27.362 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.735 28.823 26.272 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.725 29.922 27.241 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.285 29.353 27.880 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.970 26.482 26.865 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.573 26.946 28.474 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.201 25.822 28.327 1.00 0.00 H new ATOM 318 N LYS A 24 23.008 28.288 31.709 1.00 0.00 N ATOM 319 CA LYS A 24 22.559 28.781 33.024 1.00 0.00 C ATOM 320 C LYS A 24 21.379 27.994 33.586 1.00 0.00 C ATOM 321 O LYS A 24 21.337 27.696 34.777 1.00 0.00 O ATOM 322 CB LYS A 24 22.307 30.295 32.939 1.00 0.00 C ATOM 323 CG LYS A 24 21.128 30.742 32.055 1.00 0.00 C ATOM 324 CD LYS A 24 21.323 32.178 31.536 1.00 0.00 C ATOM 325 CE LYS A 24 22.198 32.215 30.272 1.00 0.00 C ATOM 326 NZ LYS A 24 21.448 31.760 29.075 1.00 0.00 N ATOM 0 H LYS A 24 22.337 28.467 30.962 1.00 0.00 H new ATOM 0 HA LYS A 24 23.354 28.612 33.751 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.140 30.671 33.948 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.214 30.772 32.567 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.026 30.060 31.211 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.201 30.683 32.626 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.351 32.621 31.318 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.783 32.786 32.315 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.562 33.230 30.110 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.073 31.582 30.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.028 31.909 28.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.225 30.749 29.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.565 32.303 28.992 1.00 0.00 H new ATOM 340 N ASN A 25 20.449 27.614 32.714 1.00 0.00 N ATOM 341 CA ASN A 25 19.174 27.011 33.095 1.00 0.00 C ATOM 342 C ASN A 25 19.192 25.466 33.132 1.00 0.00 C ATOM 343 O ASN A 25 18.364 24.846 33.799 1.00 0.00 O ATOM 344 CB ASN A 25 18.137 27.566 32.106 1.00 0.00 C ATOM 345 CG ASN A 25 16.727 27.338 32.597 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.018 26.483 32.106 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.293 28.086 33.579 1.00 0.00 N ATOM 0 H ASN A 25 20.562 27.718 31.706 1.00 0.00 H new ATOM 0 HA ASN A 25 18.929 27.275 34.124 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.305 28.633 31.962 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.267 27.089 31.135 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.349 27.955 33.941 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.899 28.800 33.982 1.00 0.00 H new ATOM 354 N CYS A 26 20.122 24.829 32.410 1.00 0.00 N ATOM 355 CA CYS A 26 20.213 23.373 32.220 1.00 0.00 C ATOM 356 C CYS A 26 18.936 22.703 31.644 1.00 0.00 C ATOM 357 O CYS A 26 18.745 21.488 31.759 1.00 0.00 O ATOM 358 CB CYS A 26 20.755 22.716 33.493 1.00 0.00 C ATOM 359 SG CYS A 26 22.288 23.427 34.163 1.00 0.00 S ATOM 0 H CYS A 26 20.862 25.333 31.922 1.00 0.00 H new ATOM 0 HA CYS A 26 20.933 23.198 31.420 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.985 22.771 34.263 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.927 21.659 33.288 1.00 0.00 H new ATOM 364 N ARG A 27 18.076 23.487 30.977 1.00 0.00 N ATOM 365 CA ARG A 27 17.026 23.047 30.041 1.00 0.00 C ATOM 366 C ARG A 27 17.319 23.605 28.646 1.00 0.00 C ATOM 367 O ARG A 27 18.146 24.507 28.506 1.00 0.00 O ATOM 368 CB ARG A 27 15.626 23.532 30.477 1.00 0.00 C ATOM 369 CG ARG A 27 15.278 23.288 31.950 1.00 0.00 C ATOM 370 CD ARG A 27 13.780 23.478 32.230 1.00 0.00 C ATOM 371 NE ARG A 27 13.368 24.894 32.152 1.00 0.00 N ATOM 372 CZ ARG A 27 13.256 25.741 33.158 1.00 0.00 C ATOM 373 NH1 ARG A 27 13.507 25.442 34.397 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.870 26.955 32.942 1.00 0.00 N ATOM 0 H ARG A 27 18.094 24.502 31.081 1.00 0.00 H new ATOM 0 HA ARG A 27 17.029 21.957 30.034 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.550 24.600 30.275 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.879 23.037 29.857 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.573 22.276 32.229 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.853 23.971 32.576 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.202 22.894 31.513 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.546 23.088 33.221 1.00 0.00 H new ATOM 0 HE ARG A 27 13.147 25.255 31.224 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.812 24.500 34.643 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.399 26.149 35.124 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.652 27.260 31.993 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.784 27.609 33.720 1.00 0.00 H new ATOM 388 N CYS A 28 16.579 23.153 27.639 1.00 0.00 N ATOM 389 CA CYS A 28 16.383 23.950 26.426 1.00 0.00 C ATOM 390 C CYS A 28 15.342 25.063 26.700 1.00 0.00 C ATOM 391 O CYS A 28 14.779 25.136 27.792 1.00 0.00 O ATOM 392 CB CYS A 28 16.045 23.014 25.257 1.00 0.00 C ATOM 393 SG CYS A 28 17.113 21.546 25.148 1.00 0.00 S ATOM 0 H CYS A 28 16.108 22.248 27.634 1.00 0.00 H new ATOM 0 HA CYS A 28 17.294 24.472 26.133 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.009 22.690 25.353 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.119 23.574 24.325 1.00 0.00 H new ATOM 398 N ILE A 29 15.112 25.974 25.750 1.00 0.00 N ATOM 399 CA ILE A 29 14.348 27.217 25.977 1.00 0.00 C ATOM 400 C ILE A 29 12.856 26.983 26.317 1.00 0.00 C ATOM 401 O ILE A 29 12.004 26.802 25.442 1.00 0.00 O ATOM 402 CB ILE A 29 14.629 28.257 24.864 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.835 29.560 25.113 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.410 27.715 23.440 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.369 30.767 24.330 1.00 0.00 C ATOM 0 H ILE A 29 15.451 25.875 24.793 1.00 0.00 H new ATOM 0 HA ILE A 29 14.721 27.670 26.896 1.00 0.00 H new ATOM 0 HB ILE A 29 15.693 28.487 24.922 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.792 29.396 24.844 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.857 29.790 26.178 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.626 28.500 22.715 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.074 26.868 23.267 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.375 27.393 23.328 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.762 31.644 24.555 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.403 30.958 24.616 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.321 30.558 23.261 1.00 0.00 H new ATOM 417 N ARG A 30 12.554 26.980 27.621 1.00 0.00 N ATOM 418 CA ARG A 30 11.217 26.939 28.245 1.00 0.00 C ATOM 419 C ARG A 30 11.249 27.456 29.674 1.00 0.00 C ATOM 420 O ARG A 30 12.325 27.423 30.311 1.00 0.00 O ATOM 421 CB ARG A 30 10.612 25.519 28.186 1.00 0.00 C ATOM 422 CG ARG A 30 11.533 24.404 28.715 1.00 0.00 C ATOM 423 CD ARG A 30 10.805 23.073 28.953 1.00 0.00 C ATOM 424 NE ARG A 30 10.040 22.611 27.779 1.00 0.00 N ATOM 425 CZ ARG A 30 8.729 22.616 27.630 1.00 0.00 C ATOM 426 NH1 ARG A 30 7.914 23.117 28.511 1.00 0.00 N ATOM 427 NH2 ARG A 30 8.194 22.091 26.576 1.00 0.00 N ATOM 428 OXT ARG A 30 10.183 27.896 30.163 1.00 0.00 O ATOM 0 H ARG A 30 13.291 27.008 28.325 1.00 0.00 H new ATOM 0 HA ARG A 30 10.573 27.603 27.668 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.686 25.509 28.761 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.348 25.294 27.153 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.343 24.244 28.004 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.989 24.732 29.649 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.535 22.311 29.226 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.127 23.183 29.800 1.00 0.00 H new ATOM 0 HE ARG A 30 10.584 22.248 26.997 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.281 23.532 29.367 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.908 23.095 28.346 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.786 21.672 25.858 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.180 22.096 26.462 1.00 0.00 H new TER 442 ARG A 30