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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0882 USER MOD Single : A 19 GLN : amide:sc= 1.04 K(o=1,f=-0.31) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= 1.56 (180deg=1.3) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.480 21.740 30.883 1.00 0.00 N ATOM 39 CA MET A 5 28.683 22.066 30.110 1.00 0.00 C ATOM 40 C MET A 5 28.337 22.423 28.649 1.00 0.00 C ATOM 41 O MET A 5 27.489 21.741 28.070 1.00 0.00 O ATOM 42 CB MET A 5 29.645 20.866 30.135 1.00 0.00 C ATOM 43 CG MET A 5 29.908 20.265 31.523 1.00 0.00 C ATOM 44 SD MET A 5 30.414 21.424 32.823 1.00 0.00 S ATOM 45 CE MET A 5 30.446 20.276 34.226 1.00 0.00 C ATOM 0 HA MET A 5 29.156 22.936 30.565 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.243 20.085 29.489 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.597 21.176 29.705 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.002 19.757 31.852 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.682 19.504 31.424 1.00 0.00 H new ATOM 0 HE1 MET A 5 30.740 20.812 35.128 1.00 0.00 H new ATOM 0 HE2 MET A 5 29.455 19.845 34.366 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.163 19.479 34.028 1.00 0.00 H new ATOM 55 N PRO A 6 28.998 23.406 27.999 1.00 0.00 N ATOM 56 CA PRO A 6 28.689 23.815 26.620 1.00 0.00 C ATOM 57 C PRO A 6 28.660 22.676 25.580 1.00 0.00 C ATOM 58 O PRO A 6 27.806 22.664 24.691 1.00 0.00 O ATOM 59 CB PRO A 6 29.755 24.853 26.256 1.00 0.00 C ATOM 60 CG PRO A 6 30.223 25.426 27.593 1.00 0.00 C ATOM 61 CD PRO A 6 29.979 24.303 28.599 1.00 0.00 C ATOM 0 HA PRO A 6 27.671 24.204 26.591 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.581 24.396 25.712 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.344 25.633 25.615 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.276 25.705 27.558 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.664 26.324 27.857 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.905 23.772 28.818 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.610 24.703 29.543 1.00 0.00 H new ATOM 69 N GLU A 7 29.554 21.690 25.693 1.00 0.00 N ATOM 70 CA GLU A 7 29.601 20.485 24.869 1.00 0.00 C ATOM 71 C GLU A 7 28.433 19.508 25.102 1.00 0.00 C ATOM 72 O GLU A 7 28.048 18.777 24.188 1.00 0.00 O ATOM 73 CB GLU A 7 30.945 19.817 25.180 1.00 0.00 C ATOM 74 CG GLU A 7 31.032 19.208 26.590 1.00 0.00 C ATOM 75 CD GLU A 7 32.483 19.077 27.041 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.130 18.040 26.773 1.00 0.00 O ATOM 77 OE2 GLU A 7 33.010 20.030 27.656 1.00 0.00 O ATOM 0 H GLU A 7 30.296 21.713 26.393 1.00 0.00 H new ATOM 0 HA GLU A 7 29.502 20.765 23.820 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.127 19.033 24.445 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.740 20.554 25.064 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.484 19.833 27.294 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.556 18.228 26.596 1.00 0.00 H new ATOM 84 N TYR A 8 27.844 19.505 26.302 1.00 0.00 N ATOM 85 CA TYR A 8 26.638 18.739 26.629 1.00 0.00 C ATOM 86 C TYR A 8 25.386 19.507 26.181 1.00 0.00 C ATOM 87 O TYR A 8 24.461 18.905 25.639 1.00 0.00 O ATOM 88 CB TYR A 8 26.639 18.420 28.132 1.00 0.00 C ATOM 89 CG TYR A 8 25.609 17.396 28.584 1.00 0.00 C ATOM 90 CD1 TYR A 8 25.876 16.016 28.436 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.419 17.817 29.210 1.00 0.00 C ATOM 92 CE1 TYR A 8 24.959 15.063 28.924 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.513 16.867 29.722 1.00 0.00 C ATOM 94 CZ TYR A 8 23.780 15.488 29.580 1.00 0.00 C ATOM 95 OH TYR A 8 22.902 14.578 30.085 1.00 0.00 O ATOM 0 H TYR A 8 28.200 20.047 27.090 1.00 0.00 H new ATOM 0 HA TYR A 8 26.628 17.791 26.090 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.630 18.060 28.409 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.471 19.346 28.682 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.783 15.691 27.949 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.201 18.871 29.298 1.00 0.00 H new ATOM 0 HE1 TYR A 8 25.157 14.009 28.797 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.614 17.194 30.223 1.00 0.00 H new ATOM 0 HH TYR A 8 22.149 15.046 30.503 1.00 0.00 H new ATOM 105 N CYS A 9 25.396 20.843 26.280 1.00 0.00 N ATOM 106 CA CYS A 9 24.332 21.716 25.785 1.00 0.00 C ATOM 107 C CYS A 9 24.097 21.561 24.274 1.00 0.00 C ATOM 108 O CYS A 9 22.969 21.319 23.855 1.00 0.00 O ATOM 109 CB CYS A 9 24.666 23.172 26.138 1.00 0.00 C ATOM 110 SG CYS A 9 24.812 23.541 27.907 1.00 0.00 S ATOM 0 H CYS A 9 26.163 21.355 26.717 1.00 0.00 H new ATOM 0 HA CYS A 9 23.402 21.422 26.272 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.605 23.438 25.652 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.894 23.815 25.714 1.00 0.00 H new ATOM 115 N ALA A 10 25.150 21.615 23.449 1.00 0.00 N ATOM 116 CA ALA A 10 25.052 21.333 22.013 1.00 0.00 C ATOM 117 C ALA A 10 25.038 19.832 21.656 1.00 0.00 C ATOM 118 O ALA A 10 25.000 19.468 20.479 1.00 0.00 O ATOM 119 CB ALA A 10 26.120 22.142 21.282 1.00 0.00 C ATOM 0 H ALA A 10 26.092 21.855 23.758 1.00 0.00 H new ATOM 0 HA ALA A 10 24.071 21.657 21.665 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.059 21.942 20.212 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.958 23.205 21.462 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.106 21.858 21.649 1.00 0.00 H new ATOM 125 N GLY A 11 25.004 18.953 22.659 1.00 0.00 N ATOM 126 CA GLY A 11 24.496 17.587 22.522 1.00 0.00 C ATOM 127 C GLY A 11 22.970 17.544 22.665 1.00 0.00 C ATOM 128 O GLY A 11 22.264 17.200 21.718 1.00 0.00 O ATOM 0 H GLY A 11 25.332 19.172 23.600 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.784 17.185 21.551 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.953 16.949 23.279 1.00 0.00 H new ATOM 132 N GLN A 12 22.456 17.938 23.836 1.00 0.00 N ATOM 133 CA GLN A 12 21.046 17.822 24.247 1.00 0.00 C ATOM 134 C GLN A 12 20.074 18.789 23.543 1.00 0.00 C ATOM 135 O GLN A 12 18.882 18.479 23.449 1.00 0.00 O ATOM 136 CB GLN A 12 20.966 18.079 25.764 1.00 0.00 C ATOM 137 CG GLN A 12 21.644 17.008 26.636 1.00 0.00 C ATOM 138 CD GLN A 12 20.799 15.748 26.803 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.840 14.816 26.005 1.00 0.00 O ATOM 140 NE2 GLN A 12 19.974 15.681 27.822 1.00 0.00 N ATOM 0 H GLN A 12 23.035 18.366 24.558 1.00 0.00 H new ATOM 0 HA GLN A 12 20.731 16.819 23.961 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.422 19.045 25.979 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.917 18.151 26.051 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.602 16.739 26.191 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.856 17.429 27.619 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.929 16.448 28.493 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.378 14.862 27.943 1.00 0.00 H new ATOM 149 N CYS A 13 20.555 19.949 23.084 1.00 0.00 N ATOM 150 CA CYS A 13 19.737 21.049 22.567 1.00 0.00 C ATOM 151 C CYS A 13 20.103 21.418 21.121 1.00 0.00 C ATOM 152 O CYS A 13 21.265 21.322 20.718 1.00 0.00 O ATOM 153 CB CYS A 13 19.850 22.264 23.499 1.00 0.00 C ATOM 154 SG CYS A 13 19.607 21.931 25.267 1.00 0.00 S ATOM 0 H CYS A 13 21.554 20.154 23.062 1.00 0.00 H new ATOM 0 HA CYS A 13 18.700 20.715 22.545 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.835 22.710 23.365 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.118 23.008 23.185 1.00 0.00 H new ATOM 159 N ARG A 14 19.112 21.886 20.353 1.00 0.00 N ATOM 160 CA ARG A 14 19.209 22.237 18.923 1.00 0.00 C ATOM 161 C ARG A 14 18.831 23.707 18.709 1.00 0.00 C ATOM 162 O ARG A 14 17.878 24.184 19.323 1.00 0.00 O ATOM 163 CB ARG A 14 18.274 21.321 18.108 1.00 0.00 C ATOM 164 CG ARG A 14 18.619 19.819 18.101 1.00 0.00 C ATOM 165 CD ARG A 14 19.712 19.411 17.096 1.00 0.00 C ATOM 166 NE ARG A 14 21.066 19.845 17.470 1.00 0.00 N ATOM 167 CZ ARG A 14 21.869 19.305 18.366 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.507 18.317 19.133 1.00 0.00 N ATOM 169 NH2 ARG A 14 23.076 19.765 18.497 1.00 0.00 N ATOM 0 H ARG A 14 18.175 22.039 20.725 1.00 0.00 H new ATOM 0 HA ARG A 14 20.236 22.095 18.587 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.261 21.437 18.494 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.264 21.674 17.077 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.940 19.530 19.102 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.713 19.254 17.881 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.706 18.326 16.991 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.466 19.828 16.119 1.00 0.00 H new ATOM 0 HE ARG A 14 21.428 20.662 16.977 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.567 17.928 19.055 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.163 17.932 19.812 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.394 20.536 17.910 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.706 19.355 19.187 1.00 0.00 H new ATOM 183 N GLY A 15 19.547 24.405 17.828 1.00 0.00 N ATOM 184 CA GLY A 15 19.439 25.863 17.667 1.00 0.00 C ATOM 185 C GLY A 15 20.293 26.648 18.677 1.00 0.00 C ATOM 186 O GLY A 15 20.763 26.102 19.677 1.00 0.00 O ATOM 0 H GLY A 15 20.225 23.975 17.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.743 26.134 16.656 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.395 26.158 17.776 1.00 0.00 H new ATOM 190 N LYS A 16 20.545 27.933 18.401 1.00 0.00 N ATOM 191 CA LYS A 16 21.578 28.750 19.057 1.00 0.00 C ATOM 192 C LYS A 16 21.068 29.298 20.387 1.00 0.00 C ATOM 193 O LYS A 16 21.791 29.255 21.379 1.00 0.00 O ATOM 194 CB LYS A 16 22.031 29.862 18.086 1.00 0.00 C ATOM 195 CG LYS A 16 23.429 30.437 18.395 1.00 0.00 C ATOM 196 CD LYS A 16 23.737 31.628 17.470 1.00 0.00 C ATOM 197 CE LYS A 16 25.174 32.164 17.577 1.00 0.00 C ATOM 198 NZ LYS A 16 26.129 31.392 16.745 1.00 0.00 N ATOM 0 H LYS A 16 20.022 28.450 17.695 1.00 0.00 H new ATOM 0 HA LYS A 16 22.447 28.137 19.295 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.029 29.466 17.071 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.302 30.672 18.113 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.476 30.756 19.436 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.185 29.662 18.264 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.550 31.328 16.439 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.043 32.437 17.697 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.192 33.210 17.271 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.495 32.131 18.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.083 31.791 16.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.133 30.399 17.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.841 31.444 15.747 1.00 0.00 H new ATOM 212 N VAL A 17 19.800 29.720 20.424 1.00 0.00 N ATOM 213 CA VAL A 17 19.105 30.191 21.633 1.00 0.00 C ATOM 214 C VAL A 17 18.902 29.054 22.636 1.00 0.00 C ATOM 215 O VAL A 17 19.073 29.273 23.833 1.00 0.00 O ATOM 216 CB VAL A 17 17.760 30.844 21.252 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.863 31.116 22.462 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.990 32.165 20.510 1.00 0.00 C ATOM 0 H VAL A 17 19.210 29.745 19.592 1.00 0.00 H new ATOM 0 HA VAL A 17 19.729 30.942 22.117 1.00 0.00 H new ATOM 0 HB VAL A 17 17.253 30.126 20.608 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.932 31.576 22.129 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.643 30.177 22.970 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.374 31.789 23.150 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.029 32.609 20.251 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.545 32.850 21.151 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.560 31.977 19.600 1.00 0.00 H new ATOM 228 N SER A 18 18.579 27.839 22.179 1.00 0.00 N ATOM 229 CA SER A 18 18.379 26.674 23.051 1.00 0.00 C ATOM 230 C SER A 18 19.700 26.158 23.630 1.00 0.00 C ATOM 231 O SER A 18 19.799 25.936 24.836 1.00 0.00 O ATOM 232 CB SER A 18 17.657 25.562 22.291 1.00 0.00 C ATOM 233 OG SER A 18 17.148 24.626 23.218 1.00 0.00 O ATOM 0 H SER A 18 18.448 27.634 21.188 1.00 0.00 H new ATOM 0 HA SER A 18 17.760 26.993 23.890 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.846 25.979 21.694 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.343 25.072 21.600 1.00 0.00 H new ATOM 0 HG SER A 18 16.682 23.910 22.738 1.00 0.00 H new ATOM 239 N GLN A 19 20.762 26.068 22.815 1.00 0.00 N ATOM 240 CA GLN A 19 22.117 25.823 23.306 1.00 0.00 C ATOM 241 C GLN A 19 22.565 26.909 24.307 1.00 0.00 C ATOM 242 O GLN A 19 23.072 26.574 25.377 1.00 0.00 O ATOM 243 CB GLN A 19 23.053 25.687 22.106 1.00 0.00 C ATOM 244 CG GLN A 19 22.711 24.358 21.409 1.00 0.00 C ATOM 245 CD GLN A 19 23.452 24.121 20.118 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.222 24.921 19.609 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.239 22.969 19.548 1.00 0.00 N ATOM 0 H GLN A 19 20.701 26.163 21.801 1.00 0.00 H new ATOM 0 HA GLN A 19 22.146 24.890 23.870 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.924 26.525 21.421 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.094 25.696 22.428 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.927 23.537 22.093 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.640 24.332 21.209 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.596 22.301 19.973 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.715 22.735 18.677 1.00 0.00 H new ATOM 256 N ASP A 20 22.284 28.191 24.031 1.00 0.00 N ATOM 257 CA ASP A 20 22.541 29.297 24.980 1.00 0.00 C ATOM 258 C ASP A 20 21.661 29.255 26.255 1.00 0.00 C ATOM 259 O ASP A 20 22.051 29.756 27.313 1.00 0.00 O ATOM 260 CB ASP A 20 22.373 30.636 24.248 1.00 0.00 C ATOM 261 CG ASP A 20 22.779 31.832 25.112 1.00 0.00 C ATOM 262 OD1 ASP A 20 24.000 32.019 25.313 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.882 32.591 25.558 1.00 0.00 O ATOM 0 H ASP A 20 21.873 28.495 23.148 1.00 0.00 H new ATOM 0 HA ASP A 20 23.565 29.179 25.335 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.975 30.628 23.339 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.333 30.750 23.941 1.00 0.00 H new ATOM 268 N TYR A 21 20.494 28.612 26.208 1.00 0.00 N ATOM 269 CA TYR A 21 19.621 28.427 27.374 1.00 0.00 C ATOM 270 C TYR A 21 20.252 27.451 28.372 1.00 0.00 C ATOM 271 O TYR A 21 20.215 27.671 29.583 1.00 0.00 O ATOM 272 CB TYR A 21 18.234 27.956 26.917 1.00 0.00 C ATOM 273 CG TYR A 21 17.107 28.273 27.880 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.707 27.362 28.878 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.388 29.471 27.700 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.555 27.621 29.649 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.253 29.740 28.480 1.00 0.00 C ATOM 278 CZ TYR A 21 14.818 28.801 29.438 1.00 0.00 C ATOM 279 OH TYR A 21 13.665 29.022 30.118 1.00 0.00 O ATOM 0 H TYR A 21 20.122 28.200 25.352 1.00 0.00 H new ATOM 0 HA TYR A 21 19.501 29.381 27.888 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.009 28.413 25.953 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.266 26.878 26.759 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.283 26.465 29.052 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.712 30.186 26.958 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.238 26.914 30.401 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.713 30.666 28.347 1.00 0.00 H new ATOM 0 HH TYR A 21 13.288 29.886 29.850 1.00 0.00 H new ATOM 289 N CYS A 22 20.943 26.430 27.864 1.00 0.00 N ATOM 290 CA CYS A 22 21.660 25.475 28.693 1.00 0.00 C ATOM 291 C CYS A 22 22.909 26.102 29.332 1.00 0.00 C ATOM 292 O CYS A 22 23.193 25.820 30.495 1.00 0.00 O ATOM 293 CB CYS A 22 21.943 24.246 27.833 1.00 0.00 C ATOM 294 SG CYS A 22 22.987 22.985 28.591 1.00 0.00 S ATOM 0 H CYS A 22 21.018 26.246 26.864 1.00 0.00 H new ATOM 0 HA CYS A 22 21.059 25.166 29.548 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.992 23.789 27.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.415 24.574 26.907 1.00 0.00 H new ATOM 299 N LEU A 23 23.585 27.046 28.654 1.00 0.00 N ATOM 300 CA LEU A 23 24.719 27.776 29.244 1.00 0.00 C ATOM 301 C LEU A 23 24.332 28.525 30.533 1.00 0.00 C ATOM 302 O LEU A 23 25.109 28.539 31.496 1.00 0.00 O ATOM 303 CB LEU A 23 25.324 28.772 28.233 1.00 0.00 C ATOM 304 CG LEU A 23 25.908 28.160 26.947 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.491 29.267 26.068 1.00 0.00 C ATOM 306 CD2 LEU A 23 27.013 27.143 27.223 1.00 0.00 C ATOM 0 H LEU A 23 23.365 27.321 27.697 1.00 0.00 H new ATOM 0 HA LEU A 23 25.464 27.024 29.503 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.551 29.488 27.952 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.112 29.334 28.734 1.00 0.00 H new ATOM 0 HG LEU A 23 25.087 27.645 26.448 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.904 28.830 25.159 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.705 29.975 25.806 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.281 29.786 26.612 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.386 26.746 26.279 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.828 27.628 27.760 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.615 26.328 27.827 1.00 0.00 H new ATOM 318 N LYS A 24 23.131 29.120 30.561 1.00 0.00 N ATOM 319 CA LYS A 24 22.694 30.074 31.604 1.00 0.00 C ATOM 320 C LYS A 24 21.689 29.506 32.614 1.00 0.00 C ATOM 321 O LYS A 24 21.615 30.021 33.730 1.00 0.00 O ATOM 322 CB LYS A 24 22.083 31.315 30.931 1.00 0.00 C ATOM 323 CG LYS A 24 22.986 31.963 29.863 1.00 0.00 C ATOM 324 CD LYS A 24 22.405 33.260 29.275 1.00 0.00 C ATOM 325 CE LYS A 24 20.906 33.211 28.950 1.00 0.00 C ATOM 326 NZ LYS A 24 20.543 32.160 27.974 1.00 0.00 N ATOM 0 H LYS A 24 22.420 28.952 29.849 1.00 0.00 H new ATOM 0 HA LYS A 24 23.589 30.320 32.176 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.136 31.035 30.469 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.857 32.056 31.698 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.960 32.177 30.303 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.151 31.249 29.056 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.582 34.072 29.980 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.951 33.504 28.364 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.349 33.046 29.872 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.596 34.180 28.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.511 32.035 27.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.865 32.441 27.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.998 31.264 28.243 1.00 0.00 H new ATOM 340 N ASN A 25 20.908 28.496 32.222 1.00 0.00 N ATOM 341 CA ASN A 25 19.773 27.955 32.986 1.00 0.00 C ATOM 342 C ASN A 25 19.747 26.404 33.021 1.00 0.00 C ATOM 343 O ASN A 25 18.795 25.816 33.534 1.00 0.00 O ATOM 344 CB ASN A 25 18.481 28.571 32.391 1.00 0.00 C ATOM 345 CG ASN A 25 17.284 28.598 33.339 1.00 0.00 C ATOM 346 OD1 ASN A 25 17.330 28.194 34.493 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.165 29.117 32.895 1.00 0.00 N ATOM 0 H ASN A 25 21.050 28.014 31.335 1.00 0.00 H new ATOM 0 HA ASN A 25 19.867 28.234 34.035 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.696 29.591 32.072 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.206 28.009 31.498 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.353 29.178 33.509 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.107 29.459 31.936 1.00 0.00 H new ATOM 354 N CYS A 26 20.772 25.730 32.479 1.00 0.00 N ATOM 355 CA CYS A 26 20.962 24.267 32.495 1.00 0.00 C ATOM 356 C CYS A 26 19.792 23.417 31.937 1.00 0.00 C ATOM 357 O CYS A 26 19.619 22.258 32.330 1.00 0.00 O ATOM 358 CB CYS A 26 21.449 23.815 33.884 1.00 0.00 C ATOM 359 SG CYS A 26 22.940 24.644 34.506 1.00 0.00 S ATOM 0 H CYS A 26 21.529 26.211 31.993 1.00 0.00 H new ATOM 0 HA CYS A 26 21.743 24.061 31.763 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.643 23.973 34.600 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.640 22.742 33.850 1.00 0.00 H new ATOM 0 HG CYS A 26 23.240 24.174 35.681 1.00 0.00 H new ATOM 364 N ARG A 27 19.003 23.970 31.002 1.00 0.00 N ATOM 365 CA ARG A 27 17.961 23.277 30.214 1.00 0.00 C ATOM 366 C ARG A 27 18.090 23.611 28.726 1.00 0.00 C ATOM 367 O ARG A 27 18.710 24.614 28.390 1.00 0.00 O ATOM 368 CB ARG A 27 16.545 23.687 30.672 1.00 0.00 C ATOM 369 CG ARG A 27 16.256 23.494 32.164 1.00 0.00 C ATOM 370 CD ARG A 27 14.745 23.500 32.459 1.00 0.00 C ATOM 371 NE ARG A 27 14.125 24.848 32.476 1.00 0.00 N ATOM 372 CZ ARG A 27 13.887 25.570 33.557 1.00 0.00 C ATOM 373 NH1 ARG A 27 14.337 25.273 34.744 1.00 0.00 N ATOM 374 NH2 ARG A 27 13.158 26.636 33.447 1.00 0.00 N ATOM 0 H ARG A 27 19.074 24.958 30.761 1.00 0.00 H new ATOM 0 HA ARG A 27 18.105 22.208 30.374 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.390 24.737 30.422 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.816 23.112 30.101 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.688 22.551 32.499 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.741 24.287 32.734 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.239 22.891 31.710 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.575 23.024 33.425 1.00 0.00 H new ATOM 0 HE ARG A 27 13.860 25.251 31.577 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.910 24.440 34.878 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.116 25.874 35.538 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.780 26.904 32.538 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.962 27.207 34.269 1.00 0.00 H new ATOM 388 N CYS A 28 17.417 22.871 27.853 1.00 0.00 N ATOM 389 CA CYS A 28 16.974 23.439 26.573 1.00 0.00 C ATOM 390 C CYS A 28 15.842 24.459 26.832 1.00 0.00 C ATOM 391 O CYS A 28 15.277 24.478 27.925 1.00 0.00 O ATOM 392 CB CYS A 28 16.556 22.301 25.635 1.00 0.00 C ATOM 393 SG CYS A 28 17.795 20.993 25.409 1.00 0.00 S ATOM 0 H CYS A 28 17.167 21.893 27.998 1.00 0.00 H new ATOM 0 HA CYS A 28 17.783 23.979 26.082 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.641 21.851 26.021 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.316 22.725 24.660 1.00 0.00 H new ATOM 398 N ILE A 29 15.518 25.329 25.870 1.00 0.00 N ATOM 399 CA ILE A 29 14.612 26.481 26.094 1.00 0.00 C ATOM 400 C ILE A 29 13.202 26.096 26.598 1.00 0.00 C ATOM 401 O ILE A 29 12.304 25.735 25.831 1.00 0.00 O ATOM 402 CB ILE A 29 14.633 27.483 24.914 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.707 28.681 25.225 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.298 26.868 23.542 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.043 29.947 24.433 1.00 0.00 C ATOM 0 H ILE A 29 15.870 25.263 24.915 1.00 0.00 H new ATOM 0 HA ILE A 29 15.026 27.027 26.941 1.00 0.00 H new ATOM 0 HB ILE A 29 15.665 27.821 24.824 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.676 28.395 25.014 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.764 28.905 26.290 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.337 27.643 22.777 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.022 26.088 23.306 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.297 26.437 23.571 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.349 30.742 24.707 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.062 30.260 24.662 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.957 29.742 23.366 1.00 0.00 H new