USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.742 K(o=-0.74,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -17:sc= 0.0928 USER MOD Single : A 28 SER OG : rot -37:sc= 0.0817 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00726 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 19.447 20.054 29.816 1.00 20.00 N ATOM 33 CA CYS A 3 20.556 20.829 29.265 1.00 20.00 C ATOM 34 C CYS A 3 21.231 21.641 30.376 1.00 20.00 C ATOM 35 O CYS A 3 22.443 21.543 30.559 1.00 20.00 O ATOM 36 CB CYS A 3 20.048 21.755 28.146 1.00 20.00 C ATOM 37 SG CYS A 3 19.013 20.975 26.878 1.00 20.00 S ATOM 0 HA CYS A 3 21.292 20.147 28.840 1.00 20.00 H new ATOM 0 HB2 CYS A 3 19.480 22.566 28.602 1.00 20.00 H new ATOM 0 HB3 CYS A 3 20.910 22.207 27.656 1.00 20.00 H new ATOM 42 N VAL A 4 20.430 22.407 31.132 1.00 20.00 N ATOM 43 CA VAL A 4 20.870 23.252 32.240 1.00 20.00 C ATOM 44 C VAL A 4 21.374 22.405 33.417 1.00 20.00 C ATOM 45 O VAL A 4 22.373 22.765 34.037 1.00 20.00 O ATOM 46 CB VAL A 4 19.715 24.182 32.689 1.00 20.00 C ATOM 47 CG1 VAL A 4 20.160 25.111 33.835 1.00 20.00 C ATOM 48 CG2 VAL A 4 19.182 25.061 31.535 1.00 20.00 C ATOM 0 H VAL A 4 19.423 22.453 30.979 1.00 20.00 H new ATOM 0 HA VAL A 4 21.702 23.866 31.895 1.00 20.00 H new ATOM 0 HB VAL A 4 18.917 23.521 33.028 1.00 20.00 H new ATOM 0 HG11 VAL A 4 19.328 25.751 34.128 1.00 20.00 H new ATOM 0 HG12 VAL A 4 20.474 24.511 34.689 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.993 25.729 33.500 1.00 20.00 H new ATOM 0 HG21 VAL A 4 18.374 25.694 31.903 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.988 25.687 31.152 1.00 20.00 H new ATOM 0 HG23 VAL A 4 18.807 24.423 30.735 1.00 20.00 H new ATOM 58 N SER A 5 20.694 21.288 33.720 1.00 20.00 N ATOM 59 CA SER A 5 21.002 20.414 34.849 1.00 20.00 C ATOM 60 C SER A 5 22.402 19.798 34.726 1.00 20.00 C ATOM 61 O SER A 5 23.130 19.750 35.717 1.00 20.00 O ATOM 62 CB SER A 5 19.926 19.324 34.959 1.00 20.00 C ATOM 63 OG SER A 5 20.120 18.572 36.137 1.00 20.00 O ATOM 0 H SER A 5 19.898 20.965 33.170 1.00 20.00 H new ATOM 0 HA SER A 5 21.001 21.012 35.760 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.935 19.779 34.967 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.969 18.669 34.089 1.00 20.00 H new ATOM 0 HG SER A 5 19.429 17.880 36.201 1.00 20.00 H new ATOM 69 N LYS A 6 22.790 19.370 33.515 1.00 20.00 N ATOM 70 CA LYS A 6 24.130 18.869 33.207 1.00 20.00 C ATOM 71 C LYS A 6 25.148 19.989 32.912 1.00 20.00 C ATOM 72 O LYS A 6 26.340 19.696 32.800 1.00 20.00 O ATOM 73 CB LYS A 6 24.046 17.890 32.027 1.00 20.00 C ATOM 74 CG LYS A 6 23.356 16.568 32.404 1.00 20.00 C ATOM 75 CD LYS A 6 23.553 15.528 31.295 1.00 20.00 C ATOM 76 CE LYS A 6 23.047 14.140 31.691 1.00 20.00 C ATOM 77 NZ LYS A 6 21.585 14.082 31.769 1.00 20.00 N ATOM 0 H LYS A 6 22.165 19.364 32.709 1.00 20.00 H new ATOM 0 HA LYS A 6 24.498 18.357 34.096 1.00 20.00 H new ATOM 0 HB2 LYS A 6 23.501 18.360 31.208 1.00 20.00 H new ATOM 0 HB3 LYS A 6 25.051 17.680 31.662 1.00 20.00 H new ATOM 0 HG2 LYS A 6 23.765 16.191 33.342 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.292 16.739 32.566 1.00 20.00 H new ATOM 0 HD2 LYS A 6 23.031 15.858 30.397 1.00 20.00 H new ATOM 0 HD3 LYS A 6 24.612 15.466 31.044 1.00 20.00 H new ATOM 0 HE2 LYS A 6 23.399 13.407 30.965 1.00 20.00 H new ATOM 0 HE3 LYS A 6 23.471 13.863 32.656 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 21.290 13.122 32.040 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 21.248 14.762 32.480 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 21.178 14.320 30.842 1.00 20.00 H new ATOM 91 N GLY A 7 24.709 21.254 32.814 1.00 20.00 N ATOM 92 CA GLY A 7 25.572 22.421 32.646 1.00 20.00 C ATOM 93 C GLY A 7 25.867 22.804 31.189 1.00 20.00 C ATOM 94 O GLY A 7 26.563 23.794 30.968 1.00 20.00 O ATOM 0 H GLY A 7 23.718 21.493 32.851 1.00 20.00 H new ATOM 0 HA2 GLY A 7 25.107 23.273 33.143 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.517 22.232 33.155 1.00 20.00 H new ATOM 98 N PHE A 8 25.345 22.061 30.202 1.00 20.00 N ATOM 99 CA PHE A 8 25.446 22.397 28.782 1.00 20.00 C ATOM 100 C PHE A 8 24.688 23.686 28.446 1.00 20.00 C ATOM 101 O PHE A 8 23.820 24.133 29.198 1.00 20.00 O ATOM 102 CB PHE A 8 24.879 21.252 27.929 1.00 20.00 C ATOM 103 CG PHE A 8 25.640 19.950 28.035 1.00 20.00 C ATOM 104 CD1 PHE A 8 26.917 19.838 27.456 1.00 20.00 C ATOM 105 CD2 PHE A 8 25.060 18.841 28.677 1.00 20.00 C ATOM 106 CE1 PHE A 8 27.605 18.613 27.506 1.00 20.00 C ATOM 107 CE2 PHE A 8 25.757 17.623 28.739 1.00 20.00 C ATOM 108 CZ PHE A 8 27.025 17.506 28.150 1.00 20.00 C ATOM 0 H PHE A 8 24.833 21.196 30.376 1.00 20.00 H new ATOM 0 HA PHE A 8 26.502 22.549 28.560 1.00 20.00 H new ATOM 0 HB2 PHE A 8 23.844 21.077 28.222 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.866 21.566 26.885 1.00 20.00 H new ATOM 0 HD1 PHE A 8 27.369 20.692 26.973 1.00 20.00 H new ATOM 0 HD2 PHE A 8 24.080 18.926 29.122 1.00 20.00 H new ATOM 0 HE1 PHE A 8 28.580 18.522 27.049 1.00 20.00 H new ATOM 0 HE2 PHE A 8 25.316 16.775 29.241 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.555 16.566 28.191 1.00 20.00 H new ATOM 118 N GLY A 9 24.981 24.238 27.263 1.00 20.00 N ATOM 119 CA GLY A 9 24.209 25.307 26.654 1.00 20.00 C ATOM 120 C GLY A 9 22.933 24.788 25.987 1.00 20.00 C ATOM 121 O GLY A 9 22.646 23.589 25.970 1.00 20.00 O ATOM 0 H GLY A 9 25.778 23.943 26.698 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.947 26.043 27.414 1.00 20.00 H new ATOM 0 HA3 GLY A 9 24.822 25.820 25.913 1.00 20.00 H new ATOM 125 N CYS A 10 22.169 25.731 25.433 1.00 20.00 N ATOM 126 CA CYS A 10 20.963 25.486 24.657 1.00 20.00 C ATOM 127 C CYS A 10 20.839 26.628 23.644 1.00 20.00 C ATOM 128 O CYS A 10 20.076 27.577 23.831 1.00 20.00 O ATOM 129 CB CYS A 10 19.775 25.341 25.617 1.00 20.00 C ATOM 130 SG CYS A 10 18.134 25.198 24.868 1.00 20.00 S ATOM 0 H CYS A 10 22.386 26.724 25.519 1.00 20.00 H new ATOM 0 HA CYS A 10 20.993 24.555 24.091 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.944 24.460 26.236 1.00 20.00 H new ATOM 0 HB3 CYS A 10 19.770 26.203 26.284 1.00 20.00 H new ATOM 135 N LEU A 11 21.657 26.538 22.585 1.00 20.00 N ATOM 136 CA LEU A 11 21.736 27.519 21.506 1.00 20.00 C ATOM 137 C LEU A 11 20.445 27.521 20.670 1.00 20.00 C ATOM 138 O LEU A 11 19.736 26.513 20.635 1.00 20.00 O ATOM 139 CB LEU A 11 22.960 27.198 20.616 1.00 20.00 C ATOM 140 CG LEU A 11 24.294 27.617 21.260 1.00 20.00 C ATOM 141 CD1 LEU A 11 25.495 26.856 20.681 1.00 20.00 C ATOM 142 CD2 LEU A 11 24.545 29.134 21.254 1.00 20.00 C ATOM 0 H LEU A 11 22.299 25.755 22.457 1.00 20.00 H new ATOM 0 HA LEU A 11 21.852 28.514 21.937 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.982 26.128 20.409 1.00 20.00 H new ATOM 0 HB3 LEU A 11 22.849 27.706 19.658 1.00 20.00 H new ATOM 0 HG LEU A 11 24.191 27.331 22.307 1.00 20.00 H new ATOM 0 HD11 LEU A 11 26.409 27.191 21.171 1.00 20.00 H new ATOM 0 HD12 LEU A 11 25.364 25.787 20.849 1.00 20.00 H new ATOM 0 HD13 LEU A 11 25.566 27.049 19.610 1.00 20.00 H new ATOM 0 HD21 LEU A 11 25.505 29.346 21.725 1.00 20.00 H new ATOM 0 HD22 LEU A 11 24.558 29.497 20.226 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.751 29.636 21.806 1.00 20.00 H new ATOM 154 N PRO A 12 20.148 28.627 19.959 1.00 20.00 N ATOM 155 CA PRO A 12 19.001 28.736 19.061 1.00 20.00 C ATOM 156 C PRO A 12 19.172 27.841 17.824 1.00 20.00 C ATOM 157 O PRO A 12 20.231 27.253 17.614 1.00 20.00 O ATOM 158 CB PRO A 12 18.927 30.225 18.695 1.00 20.00 C ATOM 159 CG PRO A 12 20.377 30.693 18.800 1.00 20.00 C ATOM 160 CD PRO A 12 20.907 29.868 19.972 1.00 20.00 C ATOM 0 HA PRO A 12 18.077 28.395 19.528 1.00 20.00 H new ATOM 0 HB2 PRO A 12 18.530 30.372 17.690 1.00 20.00 H new ATOM 0 HB3 PRO A 12 18.278 30.774 19.377 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.933 30.499 17.883 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.445 31.763 18.994 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.974 29.675 19.863 1.00 20.00 H new ATOM 0 HD3 PRO A 12 20.774 30.398 20.915 1.00 20.00 H new ATOM 168 N GLN A 13 18.135 27.764 16.980 1.00 20.00 N ATOM 169 CA GLN A 13 18.137 27.003 15.727 1.00 20.00 C ATOM 170 C GLN A 13 19.221 27.476 14.731 1.00 20.00 C ATOM 171 O GLN A 13 19.551 26.728 13.811 1.00 20.00 O ATOM 172 CB GLN A 13 16.740 27.106 15.081 1.00 20.00 C ATOM 173 CG GLN A 13 15.647 26.323 15.838 1.00 20.00 C ATOM 174 CD GLN A 13 15.462 24.873 15.376 1.00 20.00 C ATOM 175 OE1 GLN A 13 14.338 24.378 15.332 1.00 20.00 O ATOM 176 NE2 GLN A 13 16.537 24.166 15.031 1.00 20.00 N ATOM 0 H GLN A 13 17.251 28.241 17.155 1.00 20.00 H new ATOM 0 HA GLN A 13 18.376 25.967 15.969 1.00 20.00 H new ATOM 0 HB2 GLN A 13 16.451 28.156 15.027 1.00 20.00 H new ATOM 0 HB3 GLN A 13 16.795 26.737 14.057 1.00 20.00 H new ATOM 0 HG2 GLN A 13 15.889 26.323 16.901 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.699 26.849 15.727 1.00 20.00 H new ATOM 0 HE21 GLN A 13 17.463 24.592 15.073 1.00 20.00 H new ATOM 0 HE22 GLN A 13 16.434 23.199 14.725 1.00 20.00 H new ATOM 185 N SER A 14 19.789 28.679 14.923 1.00 20.00 N ATOM 186 CA SER A 14 20.854 29.262 14.104 1.00 20.00 C ATOM 187 C SER A 14 22.274 28.902 14.580 1.00 20.00 C ATOM 188 O SER A 14 23.232 29.154 13.849 1.00 20.00 O ATOM 189 CB SER A 14 20.705 30.789 14.099 1.00 20.00 C ATOM 190 OG SER A 14 19.415 31.181 13.672 1.00 20.00 O ATOM 0 H SER A 14 19.503 29.293 15.686 1.00 20.00 H new ATOM 0 HA SER A 14 20.741 28.842 13.105 1.00 20.00 H new ATOM 0 HB2 SER A 14 20.892 31.177 15.100 1.00 20.00 H new ATOM 0 HB3 SER A 14 21.456 31.227 13.442 1.00 20.00 H new ATOM 0 HG SER A 14 19.350 32.159 13.681 1.00 20.00 H new ATOM 196 N ASP A 15 22.416 28.311 15.777 1.00 20.00 N ATOM 197 CA ASP A 15 23.687 27.926 16.401 1.00 20.00 C ATOM 198 C ASP A 15 23.689 26.484 16.930 1.00 20.00 C ATOM 199 O ASP A 15 24.723 26.027 17.421 1.00 20.00 O ATOM 200 CB ASP A 15 24.046 28.932 17.511 1.00 20.00 C ATOM 201 CG ASP A 15 24.892 30.088 16.984 1.00 20.00 C ATOM 202 OD1 ASP A 15 26.069 29.819 16.648 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.366 31.221 16.935 1.00 20.00 O ATOM 0 H ASP A 15 21.612 28.079 16.360 1.00 20.00 H new ATOM 0 HA ASP A 15 24.453 27.954 15.626 1.00 20.00 H new ATOM 0 HB2 ASP A 15 23.131 29.325 17.954 1.00 20.00 H new ATOM 0 HB3 ASP A 15 24.589 28.418 18.304 1.00 20.00 H new ATOM 208 N CYS A 16 22.572 25.755 16.793 1.00 20.00 N ATOM 209 CA CYS A 16 22.423 24.371 17.218 1.00 20.00 C ATOM 210 C CYS A 16 22.070 23.499 16.003 1.00 20.00 C ATOM 211 O CYS A 16 20.905 23.135 15.828 1.00 20.00 O ATOM 212 CB CYS A 16 21.396 24.296 18.360 1.00 20.00 C ATOM 213 SG CYS A 16 21.138 22.659 19.100 1.00 20.00 S ATOM 0 H CYS A 16 21.725 26.132 16.369 1.00 20.00 H new ATOM 0 HA CYS A 16 23.358 23.978 17.618 1.00 20.00 H new ATOM 0 HB2 CYS A 16 21.708 24.982 19.147 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.439 24.657 17.984 1.00 20.00 H new ATOM 218 N PRO A 17 23.060 23.162 15.149 1.00 20.00 N ATOM 219 CA PRO A 17 22.875 22.262 14.015 1.00 20.00 C ATOM 220 C PRO A 17 22.728 20.811 14.485 1.00 20.00 C ATOM 221 O PRO A 17 22.977 20.493 15.650 1.00 20.00 O ATOM 222 CB PRO A 17 24.130 22.443 13.155 1.00 20.00 C ATOM 223 CG PRO A 17 25.206 22.756 14.191 1.00 20.00 C ATOM 224 CD PRO A 17 24.449 23.602 15.210 1.00 20.00 C ATOM 0 HA PRO A 17 21.967 22.489 13.457 1.00 20.00 H new ATOM 0 HB2 PRO A 17 24.365 21.543 12.587 1.00 20.00 H new ATOM 0 HB3 PRO A 17 24.014 23.253 12.435 1.00 20.00 H new ATOM 0 HG2 PRO A 17 25.613 21.850 14.639 1.00 20.00 H new ATOM 0 HG3 PRO A 17 26.043 23.300 13.754 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.858 23.465 16.211 1.00 20.00 H new ATOM 0 HD3 PRO A 17 24.532 24.663 14.975 1.00 20.00 H new ATOM 232 N GLN A 18 22.359 19.924 13.553 1.00 20.00 N ATOM 233 CA GLN A 18 22.174 18.496 13.800 1.00 20.00 C ATOM 234 C GLN A 18 23.458 17.806 14.292 1.00 20.00 C ATOM 235 O GLN A 18 23.368 16.807 15.004 1.00 20.00 O ATOM 236 CB GLN A 18 21.665 17.818 12.515 1.00 20.00 C ATOM 237 CG GLN A 18 20.234 18.257 12.166 1.00 20.00 C ATOM 238 CD GLN A 18 19.771 17.670 10.835 1.00 20.00 C ATOM 239 OE1 GLN A 18 19.032 16.690 10.801 1.00 20.00 O ATOM 240 NE2 GLN A 18 20.197 18.269 9.725 1.00 20.00 N ATOM 0 H GLN A 18 22.178 20.189 12.585 1.00 20.00 H new ATOM 0 HA GLN A 18 21.438 18.393 14.598 1.00 20.00 H new ATOM 0 HB2 GLN A 18 22.332 18.061 11.687 1.00 20.00 H new ATOM 0 HB3 GLN A 18 21.693 16.736 12.640 1.00 20.00 H new ATOM 0 HG2 GLN A 18 19.554 17.943 12.958 1.00 20.00 H new ATOM 0 HG3 GLN A 18 20.189 19.345 12.119 1.00 20.00 H new ATOM 0 HE21 GLN A 18 20.810 19.082 9.787 1.00 20.00 H new ATOM 0 HE22 GLN A 18 19.910 17.915 8.812 1.00 20.00 H new ATOM 249 N GLU A 19 24.634 18.354 13.946 1.00 20.00 N ATOM 250 CA GLU A 19 25.949 17.882 14.362 1.00 20.00 C ATOM 251 C GLU A 19 26.178 18.081 15.867 1.00 20.00 C ATOM 252 O GLU A 19 26.649 17.163 16.535 1.00 20.00 O ATOM 253 CB GLU A 19 27.038 18.628 13.573 1.00 20.00 C ATOM 254 CG GLU A 19 27.004 18.348 12.062 1.00 20.00 C ATOM 255 CD GLU A 19 28.094 19.079 11.266 1.00 20.00 C ATOM 256 OE1 GLU A 19 28.117 18.872 10.033 1.00 20.00 O ATOM 257 OE2 GLU A 19 28.878 19.848 11.870 1.00 20.00 O ATOM 0 H GLU A 19 24.688 19.174 13.342 1.00 20.00 H new ATOM 0 HA GLU A 19 26.000 16.813 14.155 1.00 20.00 H new ATOM 0 HB2 GLU A 19 26.925 19.699 13.738 1.00 20.00 H new ATOM 0 HB3 GLU A 19 28.016 18.347 13.964 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.108 17.275 11.899 1.00 20.00 H new ATOM 0 HG3 GLU A 19 26.028 18.637 11.671 1.00 20.00 H new ATOM 264 N ALA A 20 25.850 19.269 16.397 1.00 20.00 N ATOM 265 CA ALA A 20 26.144 19.679 17.769 1.00 20.00 C ATOM 266 C ALA A 20 25.139 19.154 18.805 1.00 20.00 C ATOM 267 O ALA A 20 25.353 19.366 19.999 1.00 20.00 O ATOM 268 CB ALA A 20 26.209 21.208 17.812 1.00 20.00 C ATOM 0 H ALA A 20 25.359 19.987 15.864 1.00 20.00 H new ATOM 0 HA ALA A 20 27.101 19.236 18.047 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.428 21.534 18.829 1.00 20.00 H new ATOM 0 HB2 ALA A 20 26.994 21.558 17.142 1.00 20.00 H new ATOM 0 HB3 ALA A 20 25.251 21.622 17.496 1.00 20.00 H new ATOM 274 N ARG A 21 24.064 18.471 18.378 1.00 20.00 N ATOM 275 CA ARG A 21 23.044 17.902 19.260 1.00 20.00 C ATOM 276 C ARG A 21 23.641 16.876 20.223 1.00 20.00 C ATOM 277 O ARG A 21 24.539 16.115 19.860 1.00 20.00 O ATOM 278 CB ARG A 21 21.941 17.221 18.434 1.00 20.00 C ATOM 279 CG ARG A 21 21.074 18.212 17.645 1.00 20.00 C ATOM 280 CD ARG A 21 19.905 17.511 16.945 1.00 20.00 C ATOM 281 NE ARG A 21 20.367 16.510 15.972 1.00 20.00 N ATOM 282 CZ ARG A 21 19.592 15.781 15.161 1.00 20.00 C ATOM 283 NH1 ARG A 21 18.264 15.894 15.172 1.00 20.00 N ATOM 284 NH2 ARG A 21 20.160 14.920 14.319 1.00 20.00 N ATOM 0 H ARG A 21 23.881 18.298 17.390 1.00 20.00 H new ATOM 0 HA ARG A 21 22.624 18.725 19.839 1.00 20.00 H new ATOM 0 HB2 ARG A 21 22.399 16.517 17.740 1.00 20.00 H new ATOM 0 HB3 ARG A 21 21.303 16.641 19.101 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.688 18.976 18.320 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.688 18.723 16.904 1.00 20.00 H new ATOM 0 HD2 ARG A 21 19.273 17.028 17.690 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.289 18.253 16.437 1.00 20.00 H new ATOM 0 HE ARG A 21 21.374 16.357 15.909 1.00 20.00 H new ATOM 0 HH11 ARG A 21 17.813 16.550 15.810 1.00 20.00 H new ATOM 0 HH12 ARG A 21 17.699 15.325 14.542 1.00 20.00 H new ATOM 0 HH21 ARG A 21 21.175 14.822 14.297 1.00 20.00 H new ATOM 0 HH22 ARG A 21 19.580 14.358 13.696 1.00 20.00 H new ATOM 298 N LEU A 22 23.087 16.837 21.438 1.00 20.00 N ATOM 299 CA LEU A 22 23.382 15.836 22.456 1.00 20.00 C ATOM 300 C LEU A 22 22.516 14.583 22.280 1.00 20.00 C ATOM 301 O LEU A 22 21.598 14.548 21.458 1.00 20.00 O ATOM 302 CB LEU A 22 23.158 16.489 23.834 1.00 20.00 C ATOM 303 CG LEU A 22 24.386 17.320 24.258 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.965 18.431 25.218 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.441 16.413 24.913 1.00 20.00 C ATOM 0 H LEU A 22 22.400 17.525 21.746 1.00 20.00 H new ATOM 0 HA LEU A 22 24.416 15.504 22.364 1.00 20.00 H new ATOM 0 HB2 LEU A 22 22.276 17.129 23.798 1.00 20.00 H new ATOM 0 HB3 LEU A 22 22.962 15.717 24.578 1.00 20.00 H new ATOM 0 HG LEU A 22 24.825 17.777 23.371 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.841 19.011 25.510 1.00 20.00 H new ATOM 0 HD12 LEU A 22 23.245 19.084 24.725 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.508 17.992 26.105 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.303 17.012 25.208 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.013 15.935 25.794 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.756 15.649 24.202 1.00 20.00 H new ATOM 317 N SER A 23 22.812 13.559 23.093 1.00 20.00 N ATOM 318 CA SER A 23 22.049 12.312 23.209 1.00 20.00 C ATOM 319 C SER A 23 20.628 12.532 23.771 1.00 20.00 C ATOM 320 O SER A 23 19.781 11.646 23.672 1.00 20.00 O ATOM 321 CB SER A 23 22.854 11.367 24.114 1.00 20.00 C ATOM 322 OG SER A 23 22.264 10.091 24.231 1.00 20.00 O ATOM 0 H SER A 23 23.623 13.580 23.712 1.00 20.00 H new ATOM 0 HA SER A 23 21.908 11.883 22.217 1.00 20.00 H new ATOM 0 HB2 SER A 23 23.863 11.261 23.716 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.948 11.812 25.105 1.00 20.00 H new ATOM 0 HG SER A 23 22.814 9.528 24.815 1.00 20.00 H new ATOM 328 N TYR A 24 20.370 13.717 24.342 1.00 20.00 N ATOM 329 CA TYR A 24 19.151 14.121 25.033 1.00 20.00 C ATOM 330 C TYR A 24 18.837 15.597 24.740 1.00 20.00 C ATOM 331 O TYR A 24 19.665 16.325 24.186 1.00 20.00 O ATOM 332 CB TYR A 24 19.312 13.846 26.542 1.00 20.00 C ATOM 333 CG TYR A 24 20.725 14.000 27.083 1.00 20.00 C ATOM 334 CD1 TYR A 24 21.326 15.269 27.178 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.461 12.847 27.422 1.00 20.00 C ATOM 336 CE1 TYR A 24 22.659 15.384 27.620 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.791 12.955 27.858 1.00 20.00 C ATOM 338 CZ TYR A 24 23.399 14.227 27.953 1.00 20.00 C ATOM 339 OH TYR A 24 24.696 14.328 28.360 1.00 20.00 O ATOM 0 H TYR A 24 21.061 14.467 24.329 1.00 20.00 H new ATOM 0 HA TYR A 24 18.303 13.539 24.671 1.00 20.00 H new ATOM 0 HB2 TYR A 24 18.655 14.522 27.090 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.970 12.832 26.748 1.00 20.00 H new ATOM 0 HD1 TYR A 24 20.766 16.154 26.912 1.00 20.00 H new ATOM 0 HD2 TYR A 24 20.999 11.874 27.346 1.00 20.00 H new ATOM 0 HE1 TYR A 24 23.116 16.359 27.704 1.00 20.00 H new ATOM 0 HE2 TYR A 24 23.348 12.068 28.120 1.00 20.00 H new ATOM 0 HH TYR A 24 25.048 15.209 28.114 1.00 20.00 H new ATOM 349 N GLY A 25 17.622 16.027 25.108 1.00 20.00 N ATOM 350 CA GLY A 25 17.057 17.317 24.737 1.00 20.00 C ATOM 351 C GLY A 25 16.123 17.844 25.819 1.00 20.00 C ATOM 352 O GLY A 25 14.911 17.646 25.740 1.00 20.00 O ATOM 0 H GLY A 25 16.995 15.468 25.686 1.00 20.00 H new ATOM 0 HA2 GLY A 25 17.861 18.033 24.567 1.00 20.00 H new ATOM 0 HA3 GLY A 25 16.512 17.221 23.798 1.00 20.00 H new ATOM 356 N GLY A 26 16.702 18.520 26.818 1.00 20.00 N ATOM 357 CA GLY A 26 15.989 19.078 27.962 1.00 20.00 C ATOM 358 C GLY A 26 15.314 20.431 27.708 1.00 20.00 C ATOM 359 O GLY A 26 14.494 20.847 28.526 1.00 20.00 O ATOM 0 H GLY A 26 17.706 18.696 26.849 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.229 18.364 28.281 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.690 19.188 28.789 1.00 20.00 H new ATOM 363 N CYS A 27 15.645 21.109 26.599 1.00 20.00 N ATOM 364 CA CYS A 27 14.970 22.317 26.135 1.00 20.00 C ATOM 365 C CYS A 27 13.672 21.978 25.385 1.00 20.00 C ATOM 366 O CYS A 27 13.294 20.813 25.254 1.00 20.00 O ATOM 367 CB CYS A 27 15.934 23.147 25.280 1.00 20.00 C ATOM 368 SG CYS A 27 17.058 24.176 26.262 1.00 20.00 S ATOM 0 H CYS A 27 16.410 20.820 25.989 1.00 20.00 H new ATOM 0 HA CYS A 27 14.678 22.917 26.997 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.521 22.477 24.652 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.357 23.786 24.612 1.00 20.00 H new ATOM 373 N SER A 28 12.979 23.021 24.912 1.00 20.00 N ATOM 374 CA SER A 28 11.655 22.937 24.303 1.00 20.00 C ATOM 375 C SER A 28 11.732 22.816 22.775 1.00 20.00 C ATOM 376 O SER A 28 10.717 22.539 22.136 1.00 20.00 O ATOM 377 CB SER A 28 10.854 24.177 24.723 1.00 20.00 C ATOM 378 OG SER A 28 9.478 24.008 24.451 1.00 20.00 O ATOM 0 H SER A 28 13.340 23.975 24.946 1.00 20.00 H new ATOM 0 HA SER A 28 11.155 22.034 24.653 1.00 20.00 H new ATOM 0 HB2 SER A 28 10.998 24.364 25.787 1.00 20.00 H new ATOM 0 HB3 SER A 28 11.228 25.053 24.193 1.00 20.00 H new ATOM 0 HG SER A 28 9.369 23.516 23.611 1.00 20.00 H new ATOM 384 N THR A 29 12.926 23.004 22.193 1.00 20.00 N ATOM 385 CA THR A 29 13.167 22.989 20.753 1.00 20.00 C ATOM 386 C THR A 29 14.391 22.125 20.443 1.00 20.00 C ATOM 387 O THR A 29 14.248 21.079 19.807 1.00 20.00 O ATOM 388 CB THR A 29 13.296 24.425 20.197 1.00 20.00 C ATOM 389 OG1 THR A 29 14.286 25.172 20.875 1.00 20.00 O ATOM 390 CG2 THR A 29 11.976 25.192 20.311 1.00 20.00 C ATOM 0 H THR A 29 13.774 23.176 22.734 1.00 20.00 H new ATOM 0 HA THR A 29 12.311 22.542 20.248 1.00 20.00 H new ATOM 0 HB THR A 29 13.577 24.310 19.150 1.00 20.00 H new ATOM 0 HG1 THR A 29 14.336 26.072 20.492 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.104 26.198 19.911 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.203 24.672 19.746 1.00 20.00 H new ATOM 0 HG23 THR A 29 11.680 25.253 21.358 1.00 20.00 H new ATOM 398 N VAL A 30 15.575 22.560 20.899 1.00 20.00 N ATOM 399 CA VAL A 30 16.876 21.959 20.590 1.00 20.00 C ATOM 400 C VAL A 30 17.846 22.141 21.767 1.00 20.00 C ATOM 401 O VAL A 30 17.700 23.075 22.553 1.00 20.00 O ATOM 402 CB VAL A 30 17.481 22.553 19.293 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.666 22.239 18.031 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.711 24.072 19.362 1.00 20.00 C ATOM 0 H VAL A 30 15.653 23.369 21.515 1.00 20.00 H new ATOM 0 HA VAL A 30 16.719 20.893 20.426 1.00 20.00 H new ATOM 0 HB VAL A 30 18.447 22.053 19.218 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.151 22.687 17.164 1.00 20.00 H new ATOM 0 HG12 VAL A 30 16.607 21.159 17.896 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.661 22.647 18.136 1.00 20.00 H new ATOM 0 HG21 VAL A 30 18.136 24.419 18.420 1.00 20.00 H new ATOM 0 HG22 VAL A 30 16.761 24.576 19.539 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.399 24.299 20.176 1.00 20.00 H new ATOM 414 N CYS A 31 18.858 21.266 21.861 1.00 20.00 N ATOM 415 CA CYS A 31 19.830 21.215 22.954 1.00 20.00 C ATOM 416 C CYS A 31 21.201 20.821 22.396 1.00 20.00 C ATOM 417 O CYS A 31 21.358 19.712 21.879 1.00 20.00 O ATOM 418 CB CYS A 31 19.345 20.191 23.987 1.00 20.00 C ATOM 419 SG CYS A 31 20.271 20.083 25.546 1.00 20.00 S ATOM 0 H CYS A 31 19.025 20.552 21.152 1.00 20.00 H new ATOM 0 HA CYS A 31 19.923 22.190 23.433 1.00 20.00 H new ATOM 0 HB2 CYS A 31 18.306 20.418 24.226 1.00 20.00 H new ATOM 0 HB3 CYS A 31 19.356 19.207 23.518 1.00 20.00 H new ATOM 424 N CYS A 32 22.182 21.731 22.497 1.00 20.00 N ATOM 425 CA CYS A 32 23.519 21.558 21.947 1.00 20.00 C ATOM 426 C CYS A 32 24.603 21.806 22.994 1.00 20.00 C ATOM 427 O CYS A 32 24.561 22.781 23.745 1.00 20.00 O ATOM 428 CB CYS A 32 23.709 22.489 20.750 1.00 20.00 C ATOM 429 SG CYS A 32 22.992 21.846 19.218 1.00 20.00 S ATOM 0 H CYS A 32 22.057 22.623 22.975 1.00 20.00 H new ATOM 0 HA CYS A 32 23.617 20.522 21.621 1.00 20.00 H new ATOM 0 HB2 CYS A 32 23.258 23.455 20.976 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.775 22.662 20.599 1.00 20.00 H new ATOM 434 N ASP A 33 25.604 20.921 22.983 1.00 20.00 N ATOM 435 CA ASP A 33 26.825 21.021 23.768 1.00 20.00 C ATOM 436 C ASP A 33 27.761 22.050 23.127 1.00 20.00 C ATOM 437 O ASP A 33 28.124 21.928 21.954 1.00 20.00 O ATOM 438 CB ASP A 33 27.467 19.627 23.860 1.00 20.00 C ATOM 439 CG ASP A 33 28.939 19.621 24.279 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.310 20.400 25.184 1.00 20.00 O ATOM 441 OD2 ASP A 33 29.683 18.811 23.690 1.00 20.00 O ATOM 0 H ASP A 33 25.579 20.083 22.401 1.00 20.00 H new ATOM 0 HA ASP A 33 26.611 21.363 24.781 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.899 19.028 24.572 1.00 20.00 H new ATOM 0 HB3 ASP A 33 27.379 19.138 22.890 1.00 20.00 H new ATOM 446 N LEU A 34 28.165 23.039 23.935 1.00 20.00 N ATOM 447 CA LEU A 34 29.142 24.069 23.597 1.00 20.00 C ATOM 448 C LEU A 34 30.378 24.043 24.507 1.00 20.00 C ATOM 449 O LEU A 34 31.359 24.724 24.211 1.00 20.00 O ATOM 450 CB LEU A 34 28.424 25.427 23.526 1.00 20.00 C ATOM 451 CG LEU A 34 27.805 25.982 24.828 1.00 20.00 C ATOM 452 CD1 LEU A 34 28.828 26.571 25.811 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.807 27.089 24.461 1.00 20.00 C ATOM 0 H LEU A 34 27.801 23.143 24.882 1.00 20.00 H new ATOM 0 HA LEU A 34 29.561 23.866 22.612 1.00 20.00 H new ATOM 0 HB2 LEU A 34 29.136 26.163 23.153 1.00 20.00 H new ATOM 0 HB3 LEU A 34 27.629 25.348 22.784 1.00 20.00 H new ATOM 0 HG LEU A 34 27.333 25.137 25.329 1.00 20.00 H new ATOM 0 HD11 LEU A 34 28.311 26.938 26.698 1.00 20.00 H new ATOM 0 HD12 LEU A 34 29.541 25.799 26.100 1.00 20.00 H new ATOM 0 HD13 LEU A 34 29.359 27.395 25.334 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.360 27.492 25.370 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.327 27.885 23.928 1.00 20.00 H new ATOM 0 HD23 LEU A 34 26.024 26.677 23.824 1.00 20.00 H new