USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 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= -0.0762 X(o=-0.076,f=-0.076) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -179:sc= 1.16 USER MOD Single : A 19 GLN : amide:sc= 0.813 K(o=0.81,f=-0.28) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= 1.12 (180deg=0.928) USER MOD Single : A 25 ASN : amide:sc=-0.00195 X(o=-0.002,f=-0.002) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.597 22.260 30.725 1.00 0.00 N ATOM 39 CA MET A 5 28.759 22.611 29.905 1.00 0.00 C ATOM 40 C MET A 5 28.362 22.809 28.429 1.00 0.00 C ATOM 41 O MET A 5 27.422 22.152 27.972 1.00 0.00 O ATOM 42 CB MET A 5 29.826 21.513 30.052 1.00 0.00 C ATOM 43 CG MET A 5 30.278 21.365 31.514 1.00 0.00 C ATOM 44 SD MET A 5 31.557 20.120 31.807 1.00 0.00 S ATOM 45 CE MET A 5 32.087 20.627 33.467 1.00 0.00 C ATOM 0 HA MET A 5 29.169 23.559 30.252 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.426 20.564 29.695 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.686 21.752 29.426 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.647 22.330 31.862 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.408 21.118 32.123 1.00 0.00 H new ATOM 0 HE1 MET A 5 32.880 19.965 33.814 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.458 21.651 33.433 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.241 20.570 34.152 1.00 0.00 H new ATOM 55 N PRO A 6 29.062 23.643 27.635 1.00 0.00 N ATOM 56 CA PRO A 6 28.583 24.006 26.299 1.00 0.00 C ATOM 57 C PRO A 6 28.452 22.825 25.327 1.00 0.00 C ATOM 58 O PRO A 6 27.498 22.777 24.547 1.00 0.00 O ATOM 59 CB PRO A 6 29.543 25.075 25.774 1.00 0.00 C ATOM 60 CG PRO A 6 30.261 25.605 27.014 1.00 0.00 C ATOM 61 CD PRO A 6 30.238 24.428 27.986 1.00 0.00 C ATOM 0 HA PRO A 6 27.562 24.380 26.375 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.249 24.654 25.059 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.004 25.871 25.259 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.281 25.912 26.784 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.752 26.475 27.429 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.146 23.831 27.899 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.182 24.775 29.018 1.00 0.00 H new ATOM 69 N GLU A 7 29.339 21.828 25.415 1.00 0.00 N ATOM 70 CA GLU A 7 29.293 20.606 24.624 1.00 0.00 C ATOM 71 C GLU A 7 28.269 19.564 25.114 1.00 0.00 C ATOM 72 O GLU A 7 27.936 18.643 24.364 1.00 0.00 O ATOM 73 CB GLU A 7 30.717 20.046 24.585 1.00 0.00 C ATOM 74 CG GLU A 7 31.291 19.589 25.937 1.00 0.00 C ATOM 75 CD GLU A 7 32.683 18.975 25.749 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.574 19.646 25.173 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.905 17.794 26.105 1.00 0.00 O ATOM 0 H GLU A 7 30.129 21.856 26.059 1.00 0.00 H new ATOM 0 HA GLU A 7 28.937 20.849 23.623 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.736 19.200 23.898 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.376 20.808 24.170 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.350 20.437 26.619 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.623 18.858 26.394 1.00 0.00 H new ATOM 84 N TYR A 8 27.733 19.711 26.332 1.00 0.00 N ATOM 85 CA TYR A 8 26.539 18.992 26.800 1.00 0.00 C ATOM 86 C TYR A 8 25.263 19.714 26.344 1.00 0.00 C ATOM 87 O TYR A 8 24.345 19.086 25.819 1.00 0.00 O ATOM 88 CB TYR A 8 26.585 18.839 28.330 1.00 0.00 C ATOM 89 CG TYR A 8 25.324 18.233 28.923 1.00 0.00 C ATOM 90 CD1 TYR A 8 25.063 16.858 28.766 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.387 19.050 29.591 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.870 16.301 29.262 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.191 18.495 30.090 1.00 0.00 C ATOM 94 CZ TYR A 8 22.924 17.120 29.921 1.00 0.00 C ATOM 95 OH TYR A 8 21.751 16.590 30.367 1.00 0.00 O ATOM 0 H TYR A 8 28.122 20.343 27.032 1.00 0.00 H new ATOM 0 HA TYR A 8 26.526 17.995 26.360 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.438 18.215 28.598 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.753 19.818 28.779 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.782 16.228 28.263 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.587 20.103 29.720 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.676 15.246 29.139 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.478 19.124 30.603 1.00 0.00 H new ATOM 0 HH TYR A 8 21.218 17.291 30.797 1.00 0.00 H new ATOM 105 N CYS A 9 25.233 21.047 26.432 1.00 0.00 N ATOM 106 CA CYS A 9 24.104 21.854 25.978 1.00 0.00 C ATOM 107 C CYS A 9 23.858 21.723 24.468 1.00 0.00 C ATOM 108 O CYS A 9 22.716 21.539 24.051 1.00 0.00 O ATOM 109 CB CYS A 9 24.342 23.306 26.400 1.00 0.00 C ATOM 110 SG CYS A 9 24.297 23.567 28.195 1.00 0.00 S ATOM 0 H CYS A 9 25.998 21.597 26.823 1.00 0.00 H new ATOM 0 HA CYS A 9 23.192 21.486 26.449 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.311 23.630 26.020 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.588 23.938 25.932 1.00 0.00 H new ATOM 115 N ALA A 10 24.912 21.711 23.647 1.00 0.00 N ATOM 116 CA ALA A 10 24.810 21.384 22.225 1.00 0.00 C ATOM 117 C ALA A 10 24.671 19.871 21.935 1.00 0.00 C ATOM 118 O ALA A 10 24.452 19.484 20.789 1.00 0.00 O ATOM 119 CB ALA A 10 25.988 22.036 21.498 1.00 0.00 C ATOM 0 H ALA A 10 25.861 21.928 23.952 1.00 0.00 H new ATOM 0 HA ALA A 10 23.876 21.793 21.839 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.932 21.805 20.434 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.949 23.116 21.637 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.924 21.652 21.904 1.00 0.00 H new ATOM 125 N GLY A 11 24.767 19.014 22.956 1.00 0.00 N ATOM 126 CA GLY A 11 24.404 17.595 22.887 1.00 0.00 C ATOM 127 C GLY A 11 22.902 17.345 23.086 1.00 0.00 C ATOM 128 O GLY A 11 22.356 16.419 22.491 1.00 0.00 O ATOM 0 H GLY A 11 25.108 19.294 23.876 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.707 17.196 21.919 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.961 17.047 23.647 1.00 0.00 H new ATOM 132 N GLN A 12 22.222 18.179 23.886 1.00 0.00 N ATOM 133 CA GLN A 12 20.801 18.020 24.238 1.00 0.00 C ATOM 134 C GLN A 12 19.836 19.014 23.568 1.00 0.00 C ATOM 135 O GLN A 12 18.634 18.739 23.519 1.00 0.00 O ATOM 136 CB GLN A 12 20.655 18.105 25.768 1.00 0.00 C ATOM 137 CG GLN A 12 21.457 17.034 26.523 1.00 0.00 C ATOM 138 CD GLN A 12 21.175 15.615 26.033 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.036 15.219 25.798 1.00 0.00 O ATOM 140 NE2 GLN A 12 22.207 14.826 25.831 1.00 0.00 N ATOM 0 H GLN A 12 22.651 18.999 24.315 1.00 0.00 H new ATOM 0 HA GLN A 12 20.508 17.044 23.852 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.978 19.091 26.101 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.601 18.010 26.030 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.521 17.244 26.416 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.225 17.097 27.586 1.00 0.00 H new ATOM 0 HE21 GLN A 12 23.150 15.160 26.028 1.00 0.00 H new ATOM 0 HE22 GLN A 12 22.064 13.880 25.477 1.00 0.00 H new ATOM 149 N CYS A 13 20.335 20.149 23.070 1.00 0.00 N ATOM 150 CA CYS A 13 19.535 21.228 22.480 1.00 0.00 C ATOM 151 C CYS A 13 19.973 21.513 21.035 1.00 0.00 C ATOM 152 O CYS A 13 21.170 21.599 20.748 1.00 0.00 O ATOM 153 CB CYS A 13 19.652 22.493 23.343 1.00 0.00 C ATOM 154 SG CYS A 13 19.493 22.300 25.141 1.00 0.00 S ATOM 0 H CYS A 13 21.335 20.349 23.066 1.00 0.00 H new ATOM 0 HA CYS A 13 18.492 20.913 22.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.620 22.951 23.138 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.889 23.198 23.012 1.00 0.00 H new ATOM 159 N ARG A 14 19.013 21.712 20.123 1.00 0.00 N ATOM 160 CA ARG A 14 19.252 21.980 18.691 1.00 0.00 C ATOM 161 C ARG A 14 18.981 23.446 18.365 1.00 0.00 C ATOM 162 O ARG A 14 18.105 24.047 18.989 1.00 0.00 O ATOM 163 CB ARG A 14 18.418 21.028 17.805 1.00 0.00 C ATOM 164 CG ARG A 14 18.562 19.534 18.152 1.00 0.00 C ATOM 165 CD ARG A 14 20.001 19.010 18.069 1.00 0.00 C ATOM 166 NE ARG A 14 20.107 17.675 18.679 1.00 0.00 N ATOM 167 CZ ARG A 14 21.101 17.216 19.415 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.237 17.830 19.539 1.00 0.00 N ATOM 169 NH2 ARG A 14 20.971 16.100 20.060 1.00 0.00 N ATOM 0 H ARG A 14 18.022 21.691 20.362 1.00 0.00 H new ATOM 0 HA ARG A 14 20.302 21.785 18.473 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.367 21.306 17.886 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.708 21.175 16.765 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.183 19.368 19.160 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.935 18.953 17.476 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.317 18.965 17.027 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.674 19.701 18.576 1.00 0.00 H new ATOM 0 HE ARG A 14 19.329 17.036 18.515 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.395 18.713 19.054 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.972 17.430 20.122 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.099 15.574 19.999 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.741 15.747 20.628 1.00 0.00 H new ATOM 183 N GLY A 15 19.720 24.029 17.429 1.00 0.00 N ATOM 184 CA GLY A 15 19.743 25.482 17.185 1.00 0.00 C ATOM 185 C GLY A 15 20.910 26.173 17.902 1.00 0.00 C ATOM 186 O GLY A 15 21.994 25.598 18.002 1.00 0.00 O ATOM 0 H GLY A 15 20.333 23.505 16.804 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.817 25.667 16.113 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.803 25.920 17.520 1.00 0.00 H new ATOM 190 N LYS A 16 20.714 27.401 18.405 1.00 0.00 N ATOM 191 CA LYS A 16 21.763 28.225 19.040 1.00 0.00 C ATOM 192 C LYS A 16 21.274 28.972 20.281 1.00 0.00 C ATOM 193 O LYS A 16 21.943 28.939 21.311 1.00 0.00 O ATOM 194 CB LYS A 16 22.324 29.175 17.967 1.00 0.00 C ATOM 195 CG LYS A 16 23.682 29.806 18.310 1.00 0.00 C ATOM 196 CD LYS A 16 23.604 31.133 19.079 1.00 0.00 C ATOM 197 CE LYS A 16 25.024 31.692 19.221 1.00 0.00 C ATOM 198 NZ LYS A 16 25.049 33.043 19.826 1.00 0.00 N ATOM 0 H LYS A 16 19.804 27.862 18.383 1.00 0.00 H new ATOM 0 HA LYS A 16 22.553 27.574 19.414 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.421 28.626 17.031 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.602 29.973 17.795 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.258 29.094 18.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.233 29.971 17.384 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.968 31.842 18.549 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.158 30.977 20.061 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.618 31.013 19.833 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.495 31.730 18.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.033 33.373 19.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.507 33.700 19.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.625 33.006 20.775 1.00 0.00 H new ATOM 212 N VAL A 17 20.083 29.578 20.228 1.00 0.00 N ATOM 213 CA VAL A 17 19.444 30.228 21.388 1.00 0.00 C ATOM 214 C VAL A 17 19.125 29.187 22.467 1.00 0.00 C ATOM 215 O VAL A 17 19.316 29.444 23.653 1.00 0.00 O ATOM 216 CB VAL A 17 18.159 30.980 20.970 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.528 31.733 22.148 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.434 32.020 19.880 1.00 0.00 C ATOM 0 H VAL A 17 19.527 29.634 19.374 1.00 0.00 H new ATOM 0 HA VAL A 17 20.143 30.959 21.795 1.00 0.00 H new ATOM 0 HB VAL A 17 17.483 30.208 20.602 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.628 32.247 21.811 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.268 31.025 22.935 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.239 32.462 22.536 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.505 32.525 19.616 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.153 32.752 20.249 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.841 31.524 18.999 1.00 0.00 H new ATOM 228 N SER A 18 18.712 27.986 22.058 1.00 0.00 N ATOM 229 CA SER A 18 18.470 26.836 22.936 1.00 0.00 C ATOM 230 C SER A 18 19.731 26.375 23.682 1.00 0.00 C ATOM 231 O SER A 18 19.690 26.183 24.896 1.00 0.00 O ATOM 232 CB SER A 18 17.906 25.702 22.075 1.00 0.00 C ATOM 233 OG SER A 18 18.879 25.334 21.119 1.00 0.00 O ATOM 0 H SER A 18 18.531 27.779 21.076 1.00 0.00 H new ATOM 0 HA SER A 18 17.762 27.130 23.710 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.646 24.847 22.699 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.991 26.024 21.578 1.00 0.00 H new ATOM 0 HG SER A 18 18.525 24.619 20.550 1.00 0.00 H new ATOM 239 N GLN A 19 20.862 26.268 22.975 1.00 0.00 N ATOM 240 CA GLN A 19 22.173 25.924 23.522 1.00 0.00 C ATOM 241 C GLN A 19 22.633 26.978 24.542 1.00 0.00 C ATOM 242 O GLN A 19 22.965 26.640 25.676 1.00 0.00 O ATOM 243 CB GLN A 19 23.167 25.756 22.370 1.00 0.00 C ATOM 244 CG GLN A 19 22.674 24.628 21.453 1.00 0.00 C ATOM 245 CD GLN A 19 23.635 24.252 20.354 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.641 24.896 20.077 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.327 23.162 19.707 1.00 0.00 N ATOM 0 H GLN A 19 20.887 26.425 21.968 1.00 0.00 H new ATOM 0 HA GLN A 19 22.113 24.979 24.062 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.256 26.687 21.809 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.158 25.521 22.758 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.472 23.745 22.060 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.728 24.929 21.004 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.485 22.642 19.955 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.928 22.829 18.953 1.00 0.00 H new ATOM 256 N ASP A 20 22.537 28.264 24.179 1.00 0.00 N ATOM 257 CA ASP A 20 22.831 29.414 25.054 1.00 0.00 C ATOM 258 C ASP A 20 21.929 29.483 26.307 1.00 0.00 C ATOM 259 O ASP A 20 22.348 29.960 27.369 1.00 0.00 O ATOM 260 CB ASP A 20 22.692 30.686 24.204 1.00 0.00 C ATOM 261 CG ASP A 20 22.819 31.970 25.022 1.00 0.00 C ATOM 262 OD1 ASP A 20 21.783 32.425 25.568 1.00 0.00 O ATOM 263 OD2 ASP A 20 23.923 32.564 25.058 1.00 0.00 O ATOM 0 H ASP A 20 22.245 28.544 23.243 1.00 0.00 H new ATOM 0 HA ASP A 20 23.843 29.306 25.443 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.455 30.681 23.426 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.725 30.676 23.702 1.00 0.00 H new ATOM 268 N TYR A 21 20.691 28.991 26.213 1.00 0.00 N ATOM 269 CA TYR A 21 19.764 28.940 27.343 1.00 0.00 C ATOM 270 C TYR A 21 20.233 27.901 28.365 1.00 0.00 C ATOM 271 O TYR A 21 20.279 28.196 29.560 1.00 0.00 O ATOM 272 CB TYR A 21 18.342 28.655 26.843 1.00 0.00 C ATOM 273 CG TYR A 21 17.266 28.971 27.862 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.831 30.300 28.021 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.689 27.946 28.636 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.819 30.601 28.948 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.679 28.243 29.570 1.00 0.00 C ATOM 278 CZ TYR A 21 15.248 29.576 29.728 1.00 0.00 C ATOM 279 OH TYR A 21 14.254 29.878 30.602 1.00 0.00 O ATOM 0 H TYR A 21 20.303 28.616 25.347 1.00 0.00 H new ATOM 0 HA TYR A 21 19.749 29.907 27.846 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.159 29.239 25.941 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.268 27.604 26.563 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.275 31.088 27.431 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.023 26.927 28.512 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.478 31.619 29.063 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.237 27.455 30.162 1.00 0.00 H new ATOM 0 HH TYR A 21 13.965 29.063 31.063 1.00 0.00 H new ATOM 289 N CYS A 22 20.704 26.743 27.893 1.00 0.00 N ATOM 290 CA CYS A 22 21.249 25.684 28.738 1.00 0.00 C ATOM 291 C CYS A 22 22.507 26.125 29.499 1.00 0.00 C ATOM 292 O CYS A 22 22.626 25.785 30.678 1.00 0.00 O ATOM 293 CB CYS A 22 21.488 24.456 27.861 1.00 0.00 C ATOM 294 SG CYS A 22 22.373 23.086 28.632 1.00 0.00 S ATOM 0 H CYS A 22 20.716 26.515 26.899 1.00 0.00 H new ATOM 0 HA CYS A 22 20.531 25.436 29.520 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.522 24.088 27.516 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.044 24.769 26.977 1.00 0.00 H new ATOM 299 N LEU A 23 23.364 26.967 28.897 1.00 0.00 N ATOM 300 CA LEU A 23 24.570 27.490 29.567 1.00 0.00 C ATOM 301 C LEU A 23 24.234 28.178 30.904 1.00 0.00 C ATOM 302 O LEU A 23 24.957 28.050 31.897 1.00 0.00 O ATOM 303 CB LEU A 23 25.294 28.518 28.669 1.00 0.00 C ATOM 304 CG LEU A 23 25.735 28.062 27.267 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.477 29.202 26.568 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.643 26.836 27.274 1.00 0.00 C ATOM 0 H LEU A 23 23.244 27.303 27.941 1.00 0.00 H new ATOM 0 HA LEU A 23 25.213 26.631 29.757 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.637 29.380 28.550 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.179 28.864 29.203 1.00 0.00 H new ATOM 0 HG LEU A 23 24.822 27.788 26.739 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.789 28.878 25.575 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.817 30.064 26.478 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.355 29.477 27.152 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.911 26.576 26.250 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.547 27.056 27.841 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.120 25.999 27.736 1.00 0.00 H new ATOM 318 N LYS A 24 23.115 28.911 30.937 1.00 0.00 N ATOM 319 CA LYS A 24 22.641 29.672 32.103 1.00 0.00 C ATOM 320 C LYS A 24 21.697 28.838 32.976 1.00 0.00 C ATOM 321 O LYS A 24 21.939 28.655 34.173 1.00 0.00 O ATOM 322 CB LYS A 24 21.993 30.983 31.612 1.00 0.00 C ATOM 323 CG LYS A 24 23.034 31.935 30.996 1.00 0.00 C ATOM 324 CD LYS A 24 22.435 33.260 30.492 1.00 0.00 C ATOM 325 CE LYS A 24 22.248 33.329 28.970 1.00 0.00 C ATOM 326 NZ LYS A 24 21.261 32.352 28.454 1.00 0.00 N ATOM 0 H LYS A 24 22.495 28.995 30.131 1.00 0.00 H new ATOM 0 HA LYS A 24 23.486 29.923 32.744 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.225 30.755 30.873 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.495 31.478 32.446 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.801 32.152 31.740 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.529 31.431 30.166 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.469 33.415 30.973 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.082 34.080 30.805 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.930 34.335 28.696 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.208 33.155 28.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.721 32.782 27.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.758 31.508 28.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.610 32.080 29.218 1.00 0.00 H new ATOM 340 N ASN A 25 20.661 28.288 32.353 1.00 0.00 N ATOM 341 CA ASN A 25 19.455 27.773 32.995 1.00 0.00 C ATOM 342 C ASN A 25 19.385 26.232 33.089 1.00 0.00 C ATOM 343 O ASN A 25 18.422 25.701 33.637 1.00 0.00 O ATOM 344 CB ASN A 25 18.261 28.381 32.223 1.00 0.00 C ATOM 345 CG ASN A 25 16.975 28.365 33.030 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.061 27.592 32.784 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.868 29.217 34.023 1.00 0.00 N ATOM 0 H ASN A 25 20.637 28.184 31.339 1.00 0.00 H new ATOM 0 HA ASN A 25 19.445 28.073 34.043 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.498 29.408 31.945 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.111 27.826 31.297 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.021 29.235 34.591 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.632 29.861 34.227 1.00 0.00 H new ATOM 354 N CYS A 26 20.374 25.498 32.561 1.00 0.00 N ATOM 355 CA CYS A 26 20.420 24.024 32.543 1.00 0.00 C ATOM 356 C CYS A 26 19.195 23.351 31.872 1.00 0.00 C ATOM 357 O CYS A 26 18.807 22.230 32.220 1.00 0.00 O ATOM 358 CB CYS A 26 20.714 23.495 33.955 1.00 0.00 C ATOM 359 SG CYS A 26 22.273 24.055 34.700 1.00 0.00 S ATOM 0 H CYS A 26 21.190 25.923 32.121 1.00 0.00 H new ATOM 0 HA CYS A 26 21.244 23.735 31.891 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.894 23.788 34.610 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.720 22.406 33.920 1.00 0.00 H new ATOM 0 HG CYS A 26 22.397 23.539 35.887 1.00 0.00 H new ATOM 364 N ARG A 27 18.584 24.025 30.888 1.00 0.00 N ATOM 365 CA ARG A 27 17.448 23.565 30.068 1.00 0.00 C ATOM 366 C ARG A 27 17.631 23.963 28.610 1.00 0.00 C ATOM 367 O ARG A 27 18.325 24.930 28.317 1.00 0.00 O ATOM 368 CB ARG A 27 16.136 24.202 30.563 1.00 0.00 C ATOM 369 CG ARG A 27 15.722 23.829 31.993 1.00 0.00 C ATOM 370 CD ARG A 27 15.256 22.375 32.029 1.00 0.00 C ATOM 371 NE ARG A 27 14.880 21.959 33.387 1.00 0.00 N ATOM 372 CZ ARG A 27 15.635 21.346 34.276 1.00 0.00 C ATOM 373 NH1 ARG A 27 16.897 21.101 34.089 1.00 0.00 N ATOM 374 NH2 ARG A 27 15.100 20.957 35.389 1.00 0.00 N ATOM 0 H ARG A 27 18.886 24.963 30.625 1.00 0.00 H new ATOM 0 HA ARG A 27 17.405 22.479 30.156 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.232 25.286 30.502 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.333 23.915 29.884 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.562 23.969 32.674 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.922 24.486 32.334 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.404 22.249 31.361 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.051 21.729 31.657 1.00 0.00 H new ATOM 0 HE ARG A 27 13.924 22.169 33.675 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.349 21.387 33.220 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.436 20.623 34.811 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.110 21.127 35.566 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.669 20.481 36.089 1.00 0.00 H new ATOM 388 N CYS A 28 16.928 23.292 27.713 1.00 0.00 N ATOM 389 CA CYS A 28 16.697 23.775 26.355 1.00 0.00 C ATOM 390 C CYS A 28 15.517 24.755 26.359 1.00 0.00 C ATOM 391 O CYS A 28 14.504 24.504 27.017 1.00 0.00 O ATOM 392 CB CYS A 28 16.452 22.591 25.411 1.00 0.00 C ATOM 393 SG CYS A 28 17.735 21.311 25.433 1.00 0.00 S ATOM 0 H CYS A 28 16.496 22.388 27.905 1.00 0.00 H new ATOM 0 HA CYS A 28 17.578 24.305 25.992 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.498 22.132 25.670 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.357 22.971 24.394 1.00 0.00 H new ATOM 398 N ILE A 29 15.633 25.874 25.635 1.00 0.00 N ATOM 399 CA ILE A 29 14.599 26.922 25.623 1.00 0.00 C ATOM 400 C ILE A 29 13.256 26.389 25.093 1.00 0.00 C ATOM 401 O ILE A 29 13.235 25.495 24.236 1.00 0.00 O ATOM 402 CB ILE A 29 15.108 28.179 24.879 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.356 29.442 25.347 1.00 0.00 C ATOM 404 CG2 ILE A 29 15.047 28.029 23.348 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.998 30.736 24.835 1.00 0.00 C ATOM 0 H ILE A 29 16.439 26.080 25.044 1.00 0.00 H new ATOM 0 HA ILE A 29 14.400 27.230 26.649 1.00 0.00 H new ATOM 0 HB ILE A 29 16.161 28.291 25.137 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.323 29.393 25.003 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.329 29.461 26.436 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.416 28.941 22.878 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.666 27.186 23.040 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.016 27.854 23.040 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.428 31.592 25.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 16.023 30.803 25.200 1.00 0.00 H new ATOM 0 HD13 ILE A 29 15.001 30.734 23.745 1.00 0.00 H new