USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00719) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -7.6! C(o=-7.6!,f=-8.3!) USER MOD Single : A 20 ASN : amide:sc= -5.8! C(o=-5.8!,f=-12!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 111:sc= 1.7 USER MOD Single : A 32 ASN : amide:sc= -1.71 K(o=-1.7,f=-7!) USER MOD Single : A 39 SER OG : rot -74:sc= 1.09 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 9.944 -4.828 7.985 1.00 0.00 N ATOM 37 CA PHE A 4 10.034 -5.600 6.713 1.00 0.00 C ATOM 38 C PHE A 4 8.760 -5.405 5.887 1.00 0.00 C ATOM 39 O PHE A 4 8.136 -6.355 5.458 1.00 0.00 O ATOM 40 CB PHE A 4 10.174 -7.060 7.145 1.00 0.00 C ATOM 41 CG PHE A 4 10.402 -7.925 5.929 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.680 -8.024 5.369 1.00 0.00 C ATOM 43 CD2 PHE A 4 9.333 -8.631 5.361 1.00 0.00 C ATOM 44 CE1 PHE A 4 11.891 -8.828 4.240 1.00 0.00 C ATOM 45 CE2 PHE A 4 9.543 -9.433 4.236 1.00 0.00 C ATOM 46 CZ PHE A 4 10.823 -9.531 3.674 1.00 0.00 C ATOM 0 HA PHE A 4 10.869 -5.277 6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.006 -7.166 7.841 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.275 -7.383 7.671 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.505 -7.481 5.807 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.346 -8.555 5.793 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.878 -8.904 3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.719 -9.977 3.800 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.985 -10.150 2.804 1.00 0.00 H new ATOM 56 N CYS A 5 8.370 -4.181 5.660 1.00 0.00 N ATOM 57 CA CYS A 5 7.136 -3.928 4.861 1.00 0.00 C ATOM 58 C CYS A 5 7.420 -4.128 3.372 1.00 0.00 C ATOM 59 O CYS A 5 8.491 -4.553 2.984 1.00 0.00 O ATOM 60 CB CYS A 5 6.769 -2.470 5.148 1.00 0.00 C ATOM 61 SG CYS A 5 7.916 -1.372 4.278 1.00 0.00 S ATOM 0 H CYS A 5 8.851 -3.345 5.992 1.00 0.00 H new ATOM 0 HA CYS A 5 6.327 -4.610 5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.746 -2.272 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.809 -2.279 6.220 1.00 0.00 H new ATOM 66 N LYS A 6 6.470 -3.823 2.532 1.00 0.00 N ATOM 67 CA LYS A 6 6.686 -3.991 1.068 1.00 0.00 C ATOM 68 C LYS A 6 6.452 -2.658 0.351 1.00 0.00 C ATOM 69 O LYS A 6 5.452 -1.999 0.555 1.00 0.00 O ATOM 70 CB LYS A 6 5.647 -5.025 0.629 1.00 0.00 C ATOM 71 CG LYS A 6 6.280 -6.419 0.640 1.00 0.00 C ATOM 72 CD LYS A 6 5.649 -7.258 1.753 1.00 0.00 C ATOM 73 CE LYS A 6 5.427 -8.687 1.252 1.00 0.00 C ATOM 74 NZ LYS A 6 6.536 -9.481 1.849 1.00 0.00 N ATOM 0 H LYS A 6 5.553 -3.464 2.797 1.00 0.00 H new ATOM 0 HA LYS A 6 7.701 -4.310 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.787 -4.999 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.281 -4.788 -0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.132 -6.905 -0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.356 -6.340 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.297 -7.265 2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.701 -6.818 2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.455 -9.069 1.565 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.451 -8.732 0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.452 -10.474 1.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.448 -9.099 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.483 -9.426 2.886 1.00 0.00 H new ATOM 88 N ALA A 7 7.367 -2.255 -0.487 1.00 0.00 N ATOM 89 CA ALA A 7 7.194 -0.966 -1.210 1.00 0.00 C ATOM 90 C ALA A 7 5.900 -0.995 -2.023 1.00 0.00 C ATOM 91 O ALA A 7 4.972 -1.714 -1.708 1.00 0.00 O ATOM 92 CB ALA A 7 8.407 -0.863 -2.135 1.00 0.00 C ATOM 0 H ALA A 7 8.225 -2.762 -0.701 1.00 0.00 H new ATOM 0 HA ALA A 7 7.128 -0.115 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.352 0.065 -2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.320 -0.870 -1.540 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.414 -1.710 -2.821 1.00 0.00 H new ATOM 98 N ASP A 8 5.831 -0.221 -3.068 1.00 0.00 N ATOM 99 CA ASP A 8 4.599 -0.207 -3.899 1.00 0.00 C ATOM 100 C ASP A 8 4.711 -1.231 -5.024 1.00 0.00 C ATOM 101 O ASP A 8 5.767 -1.776 -5.278 1.00 0.00 O ATOM 102 CB ASP A 8 4.509 1.211 -4.462 1.00 0.00 C ATOM 103 CG ASP A 8 4.551 2.221 -3.313 1.00 0.00 C ATOM 104 OD1 ASP A 8 5.580 2.307 -2.663 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.553 2.892 -3.103 1.00 0.00 O ATOM 0 H ASP A 8 6.575 0.402 -3.382 1.00 0.00 H new ATOM 0 HA ASP A 8 3.711 -0.467 -3.323 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.334 1.393 -5.151 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.587 1.330 -5.031 1.00 0.00 H new ATOM 110 N GLU A 9 3.625 -1.509 -5.691 1.00 0.00 N ATOM 111 CA GLU A 9 3.654 -2.511 -6.793 1.00 0.00 C ATOM 112 C GLU A 9 3.748 -3.924 -6.211 1.00 0.00 C ATOM 113 O GLU A 9 3.161 -4.853 -6.721 1.00 0.00 O ATOM 114 CB GLU A 9 4.904 -2.180 -7.613 1.00 0.00 C ATOM 115 CG GLU A 9 4.621 -2.430 -9.096 1.00 0.00 C ATOM 116 CD GLU A 9 5.753 -1.837 -9.939 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.100 -0.691 -9.706 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.254 -2.540 -10.800 1.00 0.00 O ATOM 0 H GLU A 9 2.714 -1.083 -5.519 1.00 0.00 H new ATOM 0 HA GLU A 9 2.753 -2.475 -7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.190 -1.140 -7.456 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.742 -2.794 -7.283 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.534 -3.500 -9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.669 -1.979 -9.377 1.00 0.00 H new ATOM 125 N LYS A 10 4.473 -4.086 -5.138 1.00 0.00 N ATOM 126 CA LYS A 10 4.602 -5.432 -4.517 1.00 0.00 C ATOM 127 C LYS A 10 3.218 -6.039 -4.297 1.00 0.00 C ATOM 128 O LYS A 10 2.508 -5.654 -3.389 1.00 0.00 O ATOM 129 CB LYS A 10 5.301 -5.188 -3.179 1.00 0.00 C ATOM 130 CG LYS A 10 6.691 -4.597 -3.429 1.00 0.00 C ATOM 131 CD LYS A 10 7.681 -5.725 -3.725 1.00 0.00 C ATOM 132 CE LYS A 10 7.856 -6.592 -2.476 1.00 0.00 C ATOM 133 NZ LYS A 10 7.412 -7.953 -2.887 1.00 0.00 N ATOM 0 H LYS A 10 4.983 -3.340 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 10 5.160 -6.127 -5.144 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.710 -4.507 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.386 -6.123 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.656 -3.901 -4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.019 -4.031 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.319 -6.332 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.642 -5.309 -4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.894 -6.599 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.257 -6.215 -1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.422 -8.585 -2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.447 -7.902 -3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.056 -8.323 -3.615 1.00 0.00 H new ATOM 162 N CYS A 12 0.528 -8.582 -3.094 1.00 0.00 N ATOM 163 CA CYS A 12 0.458 -9.501 -1.922 1.00 0.00 C ATOM 164 C CYS A 12 -0.999 -9.869 -1.616 1.00 0.00 C ATOM 165 O CYS A 12 -1.858 -9.810 -2.475 1.00 0.00 O ATOM 166 CB CYS A 12 1.086 -8.709 -0.770 1.00 0.00 C ATOM 167 SG CYS A 12 -0.174 -7.700 0.050 1.00 0.00 S ATOM 0 HA CYS A 12 0.978 -10.443 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.539 -9.393 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.884 -8.071 -1.150 1.00 0.00 H new ATOM 172 N GLU A 13 -1.283 -10.250 -0.400 1.00 0.00 N ATOM 173 CA GLU A 13 -2.683 -10.623 -0.044 1.00 0.00 C ATOM 174 C GLU A 13 -3.291 -9.586 0.906 1.00 0.00 C ATOM 175 O GLU A 13 -4.489 -9.388 0.933 1.00 0.00 O ATOM 176 CB GLU A 13 -2.563 -11.979 0.653 1.00 0.00 C ATOM 177 CG GLU A 13 -1.963 -13.000 -0.316 1.00 0.00 C ATOM 178 CD GLU A 13 -0.757 -13.677 0.337 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.585 -13.510 1.532 1.00 0.00 O ATOM 180 OE2 GLU A 13 -0.025 -14.350 -0.372 1.00 0.00 O ATOM 0 H GLU A 13 -0.608 -10.319 0.361 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.331 -10.665 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.935 -11.890 1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.544 -12.315 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.711 -13.746 -0.584 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.660 -12.506 -1.239 1.00 0.00 H new ATOM 187 N TYR A 14 -2.480 -8.927 1.687 1.00 0.00 N ATOM 188 CA TYR A 14 -3.023 -7.908 2.633 1.00 0.00 C ATOM 189 C TYR A 14 -2.067 -6.719 2.749 1.00 0.00 C ATOM 190 O TYR A 14 -0.887 -6.827 2.480 1.00 0.00 O ATOM 191 CB TYR A 14 -3.137 -8.637 3.973 1.00 0.00 C ATOM 192 CG TYR A 14 -4.261 -9.642 3.902 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.053 -10.880 3.283 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.509 -9.338 4.457 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.096 -11.813 3.217 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.550 -10.270 4.392 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.345 -11.507 3.771 1.00 0.00 C ATOM 198 OH TYR A 14 -7.371 -12.428 3.707 1.00 0.00 O ATOM 0 H TYR A 14 -1.468 -9.048 1.712 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.981 -7.508 2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.199 -9.140 4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.324 -7.922 4.774 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.089 -11.116 2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.669 -8.383 4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.937 -12.768 2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.513 -10.035 4.821 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.169 -12.059 4.139 1.00 0.00 H new ATOM 208 N HIS A 15 -2.566 -5.585 3.155 1.00 0.00 N ATOM 209 CA HIS A 15 -1.683 -4.389 3.293 1.00 0.00 C ATOM 210 C HIS A 15 -1.014 -4.396 4.668 1.00 0.00 C ATOM 211 O HIS A 15 0.078 -3.893 4.841 1.00 0.00 O ATOM 212 CB HIS A 15 -2.587 -3.151 3.155 1.00 0.00 C ATOM 213 CG HIS A 15 -3.968 -3.547 2.703 1.00 0.00 C ATOM 214 ND1 HIS A 15 -4.915 -4.047 3.584 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.578 -3.520 1.471 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.030 -4.301 2.879 1.00 0.00 C ATOM 217 NE2 HIS A 15 -5.880 -3.998 1.585 1.00 0.00 N ATOM 0 H HIS A 15 -3.545 -5.433 3.397 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.900 -4.388 2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.647 -2.630 4.111 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.151 -2.454 2.439 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.117 -3.180 0.555 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.938 -4.701 3.306 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.571 -4.096 0.841 1.00 0.00 H new ATOM 225 N ALA A 16 -1.659 -4.967 5.647 1.00 0.00 N ATOM 226 CA ALA A 16 -1.059 -5.009 7.011 1.00 0.00 C ATOM 227 C ALA A 16 0.430 -5.364 6.925 1.00 0.00 C ATOM 228 O ALA A 16 1.206 -5.037 7.801 1.00 0.00 O ATOM 229 CB ALA A 16 -1.830 -6.103 7.750 1.00 0.00 C ATOM 0 H ALA A 16 -2.576 -5.406 5.562 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.126 -4.048 7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.446 -6.196 8.766 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.888 -5.843 7.784 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.706 -7.052 7.227 1.00 0.00 H new ATOM 235 N ASP A 17 0.835 -6.033 5.879 1.00 0.00 N ATOM 236 CA ASP A 17 2.272 -6.409 5.746 1.00 0.00 C ATOM 237 C ASP A 17 2.940 -5.592 4.633 1.00 0.00 C ATOM 238 O ASP A 17 4.048 -5.875 4.225 1.00 0.00 O ATOM 239 CB ASP A 17 2.259 -7.895 5.384 1.00 0.00 C ATOM 240 CG ASP A 17 3.301 -8.636 6.224 1.00 0.00 C ATOM 241 OD1 ASP A 17 4.076 -7.972 6.890 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.305 -9.855 6.184 1.00 0.00 O ATOM 0 H ASP A 17 0.234 -6.335 5.112 1.00 0.00 H new ATOM 0 HA ASP A 17 2.833 -6.214 6.660 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.269 -8.314 5.562 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.474 -8.023 4.323 1.00 0.00 H new ATOM 247 N CYS A 18 2.275 -4.583 4.140 1.00 0.00 N ATOM 248 CA CYS A 18 2.878 -3.751 3.057 1.00 0.00 C ATOM 249 C CYS A 18 3.197 -2.348 3.582 1.00 0.00 C ATOM 250 O CYS A 18 2.724 -1.944 4.625 1.00 0.00 O ATOM 251 CB CYS A 18 1.809 -3.688 1.965 1.00 0.00 C ATOM 252 SG CYS A 18 2.468 -2.810 0.525 1.00 0.00 S ATOM 0 H CYS A 18 1.342 -4.298 4.439 1.00 0.00 H new ATOM 0 HA CYS A 18 3.814 -4.169 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.504 -4.695 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.921 -3.179 2.340 1.00 0.00 H new ATOM 257 N CYS A 19 3.996 -1.604 2.868 1.00 0.00 N ATOM 258 CA CYS A 19 4.345 -0.229 3.330 1.00 0.00 C ATOM 259 C CYS A 19 3.322 0.783 2.805 1.00 0.00 C ATOM 260 O CYS A 19 3.491 1.980 2.935 1.00 0.00 O ATOM 261 CB CYS A 19 5.729 0.049 2.743 1.00 0.00 C ATOM 262 SG CYS A 19 6.900 0.362 4.090 1.00 0.00 S ATOM 0 H CYS A 19 4.422 -1.887 1.986 1.00 0.00 H new ATOM 0 HA CYS A 19 4.341 -0.146 4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.061 -0.801 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.687 0.909 2.075 1.00 0.00 H new ATOM 267 N ASN A 20 2.263 0.308 2.212 1.00 0.00 N ATOM 268 CA ASN A 20 1.225 1.234 1.672 1.00 0.00 C ATOM 269 C ASN A 20 -0.138 0.535 1.682 1.00 0.00 C ATOM 270 O ASN A 20 -0.757 0.381 2.716 1.00 0.00 O ATOM 271 CB ASN A 20 1.670 1.543 0.240 1.00 0.00 C ATOM 272 CG ASN A 20 2.410 0.332 -0.335 1.00 0.00 C ATOM 273 OD1 ASN A 20 1.869 -0.404 -1.136 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.635 0.097 0.048 1.00 0.00 N ATOM 0 H ASN A 20 2.070 -0.684 2.077 1.00 0.00 H new ATOM 0 HA ASN A 20 1.125 2.145 2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.804 1.781 -0.378 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.319 2.418 0.230 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.141 -0.706 -0.325 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.087 0.717 0.721 1.00 0.00 H new ATOM 281 N CYS A 21 -0.615 0.104 0.545 1.00 0.00 N ATOM 282 CA CYS A 21 -1.932 -0.589 0.511 1.00 0.00 C ATOM 283 C CYS A 21 -1.941 -1.649 -0.596 1.00 0.00 C ATOM 284 O CYS A 21 -1.798 -1.343 -1.762 1.00 0.00 O ATOM 285 CB CYS A 21 -2.956 0.508 0.226 1.00 0.00 C ATOM 286 SG CYS A 21 -3.706 1.048 1.782 1.00 0.00 S ATOM 0 H CYS A 21 -0.150 0.202 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.152 -1.107 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.474 1.351 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.725 0.136 -0.451 1.00 0.00 H new ATOM 291 N CYS A 22 -2.108 -2.892 -0.237 1.00 0.00 N ATOM 292 CA CYS A 22 -2.127 -3.972 -1.263 1.00 0.00 C ATOM 293 C CYS A 22 -3.497 -4.015 -1.941 1.00 0.00 C ATOM 294 O CYS A 22 -4.520 -3.911 -1.297 1.00 0.00 O ATOM 295 CB CYS A 22 -1.876 -5.263 -0.484 1.00 0.00 C ATOM 296 SG CYS A 22 -0.479 -6.154 -1.212 1.00 0.00 S ATOM 0 H CYS A 22 -2.232 -3.207 0.725 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.383 -3.819 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.668 -5.034 0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.768 -5.889 -0.502 1.00 0.00 H new ATOM 301 N LEU A 23 -3.529 -4.157 -3.235 1.00 0.00 N ATOM 302 CA LEU A 23 -4.845 -4.191 -3.935 1.00 0.00 C ATOM 303 C LEU A 23 -4.883 -5.320 -4.968 1.00 0.00 C ATOM 304 O LEU A 23 -4.047 -6.202 -4.965 1.00 0.00 O ATOM 305 CB LEU A 23 -4.954 -2.827 -4.614 1.00 0.00 C ATOM 306 CG LEU A 23 -6.335 -2.232 -4.343 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.301 -1.441 -3.033 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.721 -1.296 -5.492 1.00 0.00 C ATOM 0 H LEU A 23 -2.710 -4.250 -3.836 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.673 -4.379 -3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.179 -2.159 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.795 -2.929 -5.687 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.068 -3.035 -4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.286 -1.016 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.024 -2.105 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.568 -0.638 -3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.706 -0.871 -5.300 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.988 -0.493 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.744 -1.857 -6.426 1.00 0.00 H new ATOM 320 N SER A 24 -5.860 -5.287 -5.844 1.00 0.00 N ATOM 321 CA SER A 24 -6.001 -6.344 -6.896 1.00 0.00 C ATOM 322 C SER A 24 -4.782 -7.262 -6.932 1.00 0.00 C ATOM 323 O SER A 24 -4.877 -8.451 -6.697 1.00 0.00 O ATOM 324 CB SER A 24 -6.126 -5.574 -8.209 1.00 0.00 C ATOM 325 OG SER A 24 -7.456 -5.094 -8.350 1.00 0.00 O ATOM 0 H SER A 24 -6.576 -4.561 -5.874 1.00 0.00 H new ATOM 0 HA SER A 24 -6.859 -6.988 -6.704 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.424 -4.741 -8.223 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.870 -6.221 -9.048 1.00 0.00 H new ATOM 0 HG SER A 24 -7.537 -4.598 -9.191 1.00 0.00 H new ATOM 331 N GLY A 25 -3.638 -6.719 -7.225 1.00 0.00 N ATOM 332 CA GLY A 25 -2.411 -7.561 -7.277 1.00 0.00 C ATOM 333 C GLY A 25 -1.173 -6.665 -7.265 1.00 0.00 C ATOM 334 O GLY A 25 -0.337 -6.736 -8.143 1.00 0.00 O ATOM 0 H GLY A 25 -3.497 -5.730 -7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.388 -8.241 -6.426 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.418 -8.177 -8.177 1.00 0.00 H new ATOM 338 N ILE A 26 -1.047 -5.817 -6.280 1.00 0.00 N ATOM 339 CA ILE A 26 0.143 -4.924 -6.221 1.00 0.00 C ATOM 340 C ILE A 26 0.060 -4.006 -4.997 1.00 0.00 C ATOM 341 O ILE A 26 -1.002 -3.558 -4.614 1.00 0.00 O ATOM 342 CB ILE A 26 0.098 -4.125 -7.528 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.258 -4.563 -8.428 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.222 -2.625 -7.239 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.802 -4.556 -9.887 1.00 0.00 C ATOM 0 H ILE A 26 -1.714 -5.705 -5.517 1.00 0.00 H new ATOM 0 HA ILE A 26 1.078 -5.476 -6.122 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.853 -4.313 -8.026 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.107 -3.892 -8.298 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.595 -5.561 -8.146 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.189 -2.070 -8.176 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.602 -2.308 -6.600 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.168 -2.429 -6.735 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.627 -4.868 -10.528 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.033 -5.245 -10.010 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.487 -3.550 -10.165 1.00 0.00 H new ATOM 357 N CYS A 27 1.177 -3.720 -4.388 1.00 0.00 N ATOM 358 CA CYS A 27 1.169 -2.828 -3.196 1.00 0.00 C ATOM 359 C CYS A 27 1.083 -1.369 -3.641 1.00 0.00 C ATOM 360 O CYS A 27 2.051 -0.785 -4.077 1.00 0.00 O ATOM 361 CB CYS A 27 2.497 -3.099 -2.486 1.00 0.00 C ATOM 362 SG CYS A 27 2.199 -4.097 -1.006 1.00 0.00 S ATOM 0 H CYS A 27 2.096 -4.066 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 27 0.317 -3.014 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.180 -3.620 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.974 -2.158 -2.213 1.00 0.00 H new ATOM 367 N ALA A 28 -0.072 -0.775 -3.543 1.00 0.00 N ATOM 368 CA ALA A 28 -0.208 0.645 -3.973 1.00 0.00 C ATOM 369 C ALA A 28 -0.873 1.477 -2.872 1.00 0.00 C ATOM 370 O ALA A 28 -1.611 0.959 -2.060 1.00 0.00 O ATOM 371 CB ALA A 28 -1.098 0.595 -5.212 1.00 0.00 C ATOM 0 H ALA A 28 -0.924 -1.207 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 28 0.758 1.107 -4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.248 1.605 -5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.620 -0.015 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.062 0.159 -4.950 1.00 0.00 H new ATOM 392 N SER A 30 -3.498 4.188 -1.471 1.00 0.00 N ATOM 393 CA SER A 30 -4.864 4.636 -1.869 1.00 0.00 C ATOM 394 C SER A 30 -5.808 4.603 -0.666 1.00 0.00 C ATOM 395 O SER A 30 -6.254 5.625 -0.186 1.00 0.00 O ATOM 396 CB SER A 30 -5.313 3.633 -2.932 1.00 0.00 C ATOM 397 OG SER A 30 -4.978 4.130 -4.220 1.00 0.00 O ATOM 0 HA SER A 30 -4.869 5.660 -2.244 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.832 2.669 -2.765 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.388 3.469 -2.862 1.00 0.00 H new ATOM 0 HG SER A 30 -5.263 3.488 -4.903 1.00 0.00 H new ATOM 403 N THR A 31 -6.118 3.434 -0.178 1.00 0.00 N ATOM 404 CA THR A 31 -7.036 3.330 0.991 1.00 0.00 C ATOM 405 C THR A 31 -6.538 4.211 2.141 1.00 0.00 C ATOM 406 O THR A 31 -5.840 3.760 3.028 1.00 0.00 O ATOM 407 CB THR A 31 -7.001 1.856 1.393 1.00 0.00 C ATOM 408 OG1 THR A 31 -6.444 1.092 0.332 1.00 0.00 O ATOM 409 CG2 THR A 31 -8.421 1.370 1.682 1.00 0.00 C ATOM 0 H THR A 31 -5.774 2.544 -0.539 1.00 0.00 H new ATOM 0 HA THR A 31 -8.045 3.665 0.751 1.00 0.00 H new ATOM 0 HB THR A 31 -6.390 1.737 2.288 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.569 0.745 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.394 0.319 1.969 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.848 1.957 2.495 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.035 1.487 0.789 1.00 0.00 H new ATOM 417 N ASN A 32 -6.894 5.465 2.132 1.00 0.00 N ATOM 418 CA ASN A 32 -6.448 6.381 3.222 1.00 0.00 C ATOM 419 C ASN A 32 -7.454 7.517 3.388 1.00 0.00 C ATOM 420 O ASN A 32 -8.260 7.523 4.296 1.00 0.00 O ATOM 421 CB ASN A 32 -5.096 6.922 2.759 1.00 0.00 C ATOM 422 CG ASN A 32 -4.664 8.067 3.675 1.00 0.00 C ATOM 423 OD1 ASN A 32 -5.209 9.152 3.611 1.00 0.00 O ATOM 424 ND2 ASN A 32 -3.700 7.872 4.534 1.00 0.00 N ATOM 0 H ASN A 32 -7.476 5.898 1.415 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.372 5.877 4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.350 6.128 2.775 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.166 7.273 1.729 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.405 8.629 5.150 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.242 6.962 4.589 1.00 0.00 H new ATOM 431 N TRP A 33 -7.407 8.478 2.510 1.00 0.00 N ATOM 432 CA TRP A 33 -8.357 9.626 2.593 1.00 0.00 C ATOM 433 C TRP A 33 -9.733 9.152 3.070 1.00 0.00 C ATOM 434 O TRP A 33 -9.989 9.058 4.254 1.00 0.00 O ATOM 435 CB TRP A 33 -8.449 10.187 1.167 1.00 0.00 C ATOM 436 CG TRP A 33 -8.195 9.101 0.166 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.595 7.813 0.293 1.00 0.00 C ATOM 438 CD2 TRP A 33 -7.493 9.186 -1.108 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.181 7.105 -0.821 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.498 7.906 -1.713 1.00 0.00 C ATOM 441 CE3 TRP A 33 -6.859 10.240 -1.791 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.896 7.681 -2.952 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -6.251 10.015 -3.037 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.268 8.739 -3.616 1.00 0.00 C ATOM 0 H TRP A 33 -6.748 8.520 1.733 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.017 10.379 3.304 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.435 10.620 1.002 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.723 10.989 1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.147 7.406 1.127 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.359 6.111 -0.965 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.840 11.228 -1.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.915 6.696 -3.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.767 10.831 -3.553 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.797 8.573 -4.574 1.00 0.00 H new ATOM 455 N ILE A 34 -10.623 8.854 2.161 1.00 0.00 N ATOM 456 CA ILE A 34 -11.978 8.389 2.571 1.00 0.00 C ATOM 457 C ILE A 34 -12.127 6.885 2.320 1.00 0.00 C ATOM 458 O ILE A 34 -12.819 6.192 3.039 1.00 0.00 O ATOM 459 CB ILE A 34 -12.949 9.176 1.690 1.00 0.00 C ATOM 460 CG1 ILE A 34 -12.812 8.710 0.238 1.00 0.00 C ATOM 461 CG2 ILE A 34 -12.624 10.667 1.778 1.00 0.00 C ATOM 462 CD1 ILE A 34 -13.894 9.374 -0.615 1.00 0.00 C ATOM 0 H ILE A 34 -10.470 8.913 1.154 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.163 8.551 3.633 1.00 0.00 H new ATOM 0 HB ILE A 34 -13.970 9.006 2.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.824 8.965 -0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -12.905 7.625 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.316 11.228 1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.720 11.000 2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.603 10.838 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -13.797 9.042 -1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -14.878 9.096 -0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -13.780 10.457 -0.569 1.00 0.00 H new ATOM 474 N LEU A 35 -11.482 6.376 1.307 1.00 0.00 N ATOM 475 CA LEU A 35 -11.590 4.916 1.014 1.00 0.00 C ATOM 476 C LEU A 35 -11.045 4.097 2.188 1.00 0.00 C ATOM 477 O LEU A 35 -9.859 4.109 2.457 1.00 0.00 O ATOM 478 CB LEU A 35 -10.733 4.699 -0.235 1.00 0.00 C ATOM 479 CG LEU A 35 -11.464 3.760 -1.196 1.00 0.00 C ATOM 480 CD1 LEU A 35 -12.053 4.570 -2.351 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.478 2.729 -1.749 1.00 0.00 C ATOM 0 H LEU A 35 -10.886 6.905 0.670 1.00 0.00 H new ATOM 0 HA LEU A 35 -12.622 4.601 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -10.533 5.653 -0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.768 4.275 0.042 1.00 0.00 H new ATOM 0 HG LEU A 35 -12.266 3.249 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.574 3.901 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.755 5.306 -1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -11.251 5.081 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.998 2.059 -2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.676 3.241 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.056 2.151 -0.927 1.00 0.00 H new ATOM 493 N PRO A 36 -11.937 3.411 2.849 1.00 0.00 N ATOM 494 CA PRO A 36 -11.548 2.571 4.009 1.00 0.00 C ATOM 495 C PRO A 36 -10.810 1.316 3.538 1.00 0.00 C ATOM 496 O PRO A 36 -10.875 0.942 2.383 1.00 0.00 O ATOM 497 CB PRO A 36 -12.884 2.210 4.651 1.00 0.00 C ATOM 498 CG PRO A 36 -13.886 2.312 3.545 1.00 0.00 C ATOM 499 CD PRO A 36 -13.379 3.351 2.581 1.00 0.00 C ATOM 0 HA PRO A 36 -10.872 3.077 4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.861 1.204 5.071 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.126 2.891 5.467 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.008 1.351 3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.864 2.594 3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.581 3.069 1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.856 4.317 2.748 1.00 0.00 H new ATOM 507 N GLY A 37 -10.107 0.662 4.423 1.00 0.00 N ATOM 508 CA GLY A 37 -9.365 -0.570 4.024 1.00 0.00 C ATOM 509 C GLY A 37 -8.022 -0.619 4.758 1.00 0.00 C ATOM 510 O GLY A 37 -7.913 -1.177 5.832 1.00 0.00 O ATOM 0 H GLY A 37 -10.014 0.927 5.404 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.954 -1.455 4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.203 -0.576 2.946 1.00 0.00 H new ATOM 514 N CYS A 38 -7.003 -0.039 4.190 1.00 0.00 N ATOM 515 CA CYS A 38 -5.668 -0.051 4.857 1.00 0.00 C ATOM 516 C CYS A 38 -5.157 1.380 5.044 1.00 0.00 C ATOM 517 O CYS A 38 -4.735 2.027 4.107 1.00 0.00 O ATOM 518 CB CYS A 38 -4.744 -0.834 3.917 1.00 0.00 C ATOM 519 SG CYS A 38 -5.078 -0.377 2.195 1.00 0.00 S ATOM 0 H CYS A 38 -7.035 0.444 3.292 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.712 -0.507 5.846 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.702 -0.626 4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.896 -1.905 4.054 1.00 0.00 H new ATOM 524 N SER A 39 -5.192 1.879 6.250 1.00 0.00 N ATOM 525 CA SER A 39 -4.710 3.268 6.497 1.00 0.00 C ATOM 526 C SER A 39 -3.473 3.245 7.398 1.00 0.00 C ATOM 527 O SER A 39 -3.537 3.571 8.569 1.00 0.00 O ATOM 528 CB SER A 39 -5.871 3.972 7.198 1.00 0.00 C ATOM 529 OG SER A 39 -5.359 5.013 8.021 1.00 0.00 O ATOM 0 H SER A 39 -5.533 1.385 7.074 1.00 0.00 H new ATOM 0 HA SER A 39 -4.423 3.776 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.562 4.381 6.461 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.434 3.259 7.801 1.00 0.00 H new ATOM 0 HG SER A 39 -4.943 4.625 8.819 1.00 0.00 H new ATOM 535 N THR A 40 -2.346 2.860 6.865 1.00 0.00 N ATOM 536 CA THR A 40 -1.105 2.815 7.692 1.00 0.00 C ATOM 537 C THR A 40 -0.830 4.189 8.308 1.00 0.00 C ATOM 538 O THR A 40 -1.691 5.045 8.352 1.00 0.00 O ATOM 539 CB THR A 40 0.007 2.431 6.716 1.00 0.00 C ATOM 540 OG1 THR A 40 1.249 2.400 7.404 1.00 0.00 O ATOM 541 CG2 THR A 40 0.076 3.458 5.584 1.00 0.00 C ATOM 0 H THR A 40 -2.230 2.574 5.893 1.00 0.00 H new ATOM 0 HA THR A 40 -1.184 2.108 8.518 1.00 0.00 H new ATOM 0 HB THR A 40 -0.203 1.447 6.297 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.963 2.152 6.780 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.870 3.182 4.890 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.877 3.481 5.055 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.284 4.444 5.999 1.00 0.00 H new