USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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+ -152:sc= 1.14 (180deg=0.316) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.6! X(o=-2.6!,f=-2.4) USER MOD Single : A 20 ASN : amide:sc= -1.03 X(o=-1,f=-0.55) USER MOD Single : A 24 SER OG : rot -61:sc= 0.182 USER MOD Single : A 30 SER OG : rot 180:sc= -0.898 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.481 K(o=-0.48,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.195 0.561 -1.381 1.00 0.00 N ATOM 37 CA PHE A 4 -12.779 -0.723 -2.029 1.00 0.00 C ATOM 38 C PHE A 4 -11.257 -0.891 -1.963 1.00 0.00 C ATOM 39 O PHE A 4 -10.531 -0.416 -2.822 1.00 0.00 O ATOM 40 CB PHE A 4 -13.252 -0.608 -3.485 1.00 0.00 C ATOM 41 CG PHE A 4 -14.006 -1.856 -3.879 1.00 0.00 C ATOM 42 CD1 PHE A 4 -13.349 -3.091 -3.912 1.00 0.00 C ATOM 43 CD2 PHE A 4 -15.363 -1.775 -4.216 1.00 0.00 C ATOM 44 CE1 PHE A 4 -14.049 -4.246 -4.282 1.00 0.00 C ATOM 45 CE2 PHE A 4 -16.064 -2.930 -4.583 1.00 0.00 C ATOM 46 CZ PHE A 4 -15.407 -4.166 -4.617 1.00 0.00 C ATOM 0 HA PHE A 4 -13.209 -1.592 -1.530 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.892 0.266 -3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.396 -0.466 -4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.303 -3.153 -3.652 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.869 -0.821 -4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.542 -5.199 -4.309 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.111 -2.868 -4.840 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.947 -5.057 -4.901 1.00 0.00 H new ATOM 56 N CYS A 5 -10.760 -1.565 -0.957 1.00 0.00 N ATOM 57 CA CYS A 5 -9.278 -1.763 -0.847 1.00 0.00 C ATOM 58 C CYS A 5 -8.941 -2.796 0.240 1.00 0.00 C ATOM 59 O CYS A 5 -9.764 -3.127 1.071 1.00 0.00 O ATOM 60 CB CYS A 5 -8.705 -0.388 -0.484 1.00 0.00 C ATOM 61 SG CYS A 5 -9.767 0.447 0.724 1.00 0.00 S ATOM 0 H CYS A 5 -11.311 -1.986 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.856 -2.144 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.701 -0.503 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.616 0.223 -1.382 1.00 0.00 H new ATOM 66 N LYS A 6 -7.735 -3.310 0.230 1.00 0.00 N ATOM 67 CA LYS A 6 -7.331 -4.322 1.251 1.00 0.00 C ATOM 68 C LYS A 6 -7.134 -3.647 2.615 1.00 0.00 C ATOM 69 O LYS A 6 -6.972 -2.444 2.709 1.00 0.00 O ATOM 70 CB LYS A 6 -6.011 -4.910 0.730 1.00 0.00 C ATOM 71 CG LYS A 6 -5.786 -6.301 1.335 1.00 0.00 C ATOM 72 CD LYS A 6 -5.827 -7.371 0.237 1.00 0.00 C ATOM 73 CE LYS A 6 -7.251 -7.494 -0.332 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.111 -7.267 -1.801 1.00 0.00 N ATOM 0 H LYS A 6 -7.010 -3.069 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.086 -5.095 1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.036 -4.976 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.182 -4.252 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.824 -6.331 1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.551 -6.508 2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.130 -7.111 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.505 -8.330 0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.673 -8.477 -0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.919 -6.759 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.996 -6.871 -2.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.332 -6.601 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.908 -8.171 -2.274 1.00 0.00 H new ATOM 88 N ALA A 7 -7.149 -4.421 3.669 1.00 0.00 N ATOM 89 CA ALA A 7 -6.977 -3.846 5.042 1.00 0.00 C ATOM 90 C ALA A 7 -5.530 -3.982 5.517 1.00 0.00 C ATOM 91 O ALA A 7 -4.682 -4.503 4.818 1.00 0.00 O ATOM 92 CB ALA A 7 -7.912 -4.657 5.939 1.00 0.00 C ATOM 0 H ALA A 7 -7.274 -5.433 3.640 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.210 -2.781 5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.840 -4.292 6.964 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.938 -4.550 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.625 -5.708 5.907 1.00 0.00 H new ATOM 98 N ASP A 8 -5.250 -3.507 6.704 1.00 0.00 N ATOM 99 CA ASP A 8 -3.856 -3.582 7.260 1.00 0.00 C ATOM 100 C ASP A 8 -3.426 -5.043 7.462 1.00 0.00 C ATOM 101 O ASP A 8 -4.179 -5.963 7.213 1.00 0.00 O ATOM 102 CB ASP A 8 -3.922 -2.860 8.613 1.00 0.00 C ATOM 103 CG ASP A 8 -4.288 -1.393 8.408 1.00 0.00 C ATOM 104 OD1 ASP A 8 -5.466 -1.105 8.314 1.00 0.00 O ATOM 105 OD2 ASP A 8 -3.382 -0.579 8.334 1.00 0.00 O ATOM 0 H ASP A 8 -5.932 -3.065 7.321 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.130 -3.129 6.584 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.660 -3.341 9.255 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.961 -2.935 9.121 1.00 0.00 H new ATOM 110 N GLU A 9 -2.200 -5.245 7.907 1.00 0.00 N ATOM 111 CA GLU A 9 -1.651 -6.629 8.146 1.00 0.00 C ATOM 112 C GLU A 9 -1.446 -7.377 6.828 1.00 0.00 C ATOM 113 O GLU A 9 -0.375 -7.831 6.532 1.00 0.00 O ATOM 114 CB GLU A 9 -2.672 -7.383 9.018 1.00 0.00 C ATOM 115 CG GLU A 9 -3.245 -6.463 10.100 1.00 0.00 C ATOM 116 CD GLU A 9 -3.630 -7.296 11.320 1.00 0.00 C ATOM 117 OE1 GLU A 9 -2.792 -8.039 11.810 1.00 0.00 O ATOM 118 OE2 GLU A 9 -4.763 -7.193 11.749 1.00 0.00 O ATOM 0 H GLU A 9 -1.544 -4.493 8.119 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.681 -6.563 8.639 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.480 -7.765 8.393 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.194 -8.245 9.483 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.510 -5.708 10.378 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.117 -5.933 9.718 1.00 0.00 H new ATOM 125 N LYS A 10 -2.477 -7.500 6.045 1.00 0.00 N ATOM 126 CA LYS A 10 -2.386 -8.232 4.735 1.00 0.00 C ATOM 127 C LYS A 10 -1.761 -7.329 3.654 1.00 0.00 C ATOM 128 O LYS A 10 -2.409 -6.437 3.141 1.00 0.00 O ATOM 129 CB LYS A 10 -3.839 -8.627 4.391 1.00 0.00 C ATOM 130 CG LYS A 10 -4.771 -7.410 4.407 1.00 0.00 C ATOM 131 CD LYS A 10 -6.103 -7.792 5.071 1.00 0.00 C ATOM 132 CE LYS A 10 -5.887 -8.068 6.575 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.470 -9.416 6.816 1.00 0.00 N ATOM 0 H LYS A 10 -3.400 -7.120 6.253 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.745 -9.112 4.792 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.867 -9.095 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.195 -9.368 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.304 -6.588 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.947 -7.060 3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.827 -6.987 4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.519 -8.676 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.828 -8.047 6.830 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.378 -7.312 7.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.358 -9.668 7.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.481 -9.406 6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.979 -10.117 6.226 1.00 0.00 H new ATOM 162 N CYS A 12 0.475 -6.496 -0.015 1.00 0.00 N ATOM 163 CA CYS A 12 0.095 -6.738 -1.438 1.00 0.00 C ATOM 164 C CYS A 12 1.358 -6.796 -2.307 1.00 0.00 C ATOM 165 O CYS A 12 2.447 -6.484 -1.858 1.00 0.00 O ATOM 166 CB CYS A 12 -0.807 -5.556 -1.830 1.00 0.00 C ATOM 167 SG CYS A 12 0.198 -4.085 -2.173 1.00 0.00 S ATOM 0 HA CYS A 12 -0.426 -7.685 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.396 -5.815 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.511 -5.344 -1.025 1.00 0.00 H new ATOM 172 N GLU A 13 1.227 -7.199 -3.544 1.00 0.00 N ATOM 173 CA GLU A 13 2.422 -7.278 -4.440 1.00 0.00 C ATOM 174 C GLU A 13 2.810 -5.871 -4.908 1.00 0.00 C ATOM 175 O GLU A 13 3.980 -5.546 -5.036 1.00 0.00 O ATOM 176 CB GLU A 13 1.978 -8.135 -5.629 1.00 0.00 C ATOM 177 CG GLU A 13 1.660 -9.563 -5.159 1.00 0.00 C ATOM 178 CD GLU A 13 0.154 -9.732 -4.973 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.519 -9.939 -5.965 1.00 0.00 O ATOM 180 OE2 GLU A 13 -0.298 -9.640 -3.846 1.00 0.00 O ATOM 0 H GLU A 13 0.345 -7.477 -3.974 1.00 0.00 H new ATOM 0 HA GLU A 13 3.290 -7.705 -3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.099 -7.693 -6.098 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.764 -8.159 -6.384 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.027 -10.284 -5.889 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.175 -9.768 -4.221 1.00 0.00 H new ATOM 187 N TYR A 14 1.831 -5.043 -5.159 1.00 0.00 N ATOM 188 CA TYR A 14 2.102 -3.649 -5.613 1.00 0.00 C ATOM 189 C TYR A 14 2.022 -2.700 -4.405 1.00 0.00 C ATOM 190 O TYR A 14 2.559 -2.985 -3.356 1.00 0.00 O ATOM 191 CB TYR A 14 1.004 -3.349 -6.654 1.00 0.00 C ATOM 192 CG TYR A 14 0.789 -4.544 -7.561 1.00 0.00 C ATOM 193 CD1 TYR A 14 1.872 -5.146 -8.219 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.505 -5.044 -7.748 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.657 -6.249 -9.055 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.716 -6.145 -8.585 1.00 0.00 C ATOM 197 CZ TYR A 14 0.363 -6.743 -9.241 1.00 0.00 C ATOM 198 OH TYR A 14 0.153 -7.829 -10.065 1.00 0.00 O ATOM 0 H TYR A 14 0.843 -5.277 -5.067 1.00 0.00 H new ATOM 0 HA TYR A 14 3.093 -3.519 -6.048 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.073 -3.099 -6.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.287 -2.480 -7.249 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.871 -4.759 -8.081 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.341 -4.580 -7.246 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.491 -6.718 -9.556 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.714 -6.533 -8.724 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.803 -8.045 -10.084 1.00 0.00 H new ATOM 208 N HIS A 15 1.360 -1.575 -4.527 1.00 0.00 N ATOM 209 CA HIS A 15 1.273 -0.638 -3.360 1.00 0.00 C ATOM 210 C HIS A 15 -0.099 0.064 -3.277 1.00 0.00 C ATOM 211 O HIS A 15 -0.333 0.828 -2.359 1.00 0.00 O ATOM 212 CB HIS A 15 2.384 0.394 -3.585 1.00 0.00 C ATOM 213 CG HIS A 15 3.492 0.175 -2.596 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.264 0.113 -1.232 1.00 0.00 N ATOM 215 CD2 HIS A 15 4.844 0.010 -2.759 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.453 -0.077 -0.632 1.00 0.00 C ATOM 217 NE2 HIS A 15 5.450 -0.148 -1.516 1.00 0.00 N ATOM 0 H HIS A 15 0.881 -1.266 -5.373 1.00 0.00 H new ATOM 0 HA HIS A 15 1.387 -1.180 -2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.770 0.310 -4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.983 1.402 -3.478 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.360 0.004 -3.708 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.585 -0.162 0.437 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.442 -0.288 -1.323 1.00 0.00 H new ATOM 225 N ALA A 16 -1.004 -0.173 -4.204 1.00 0.00 N ATOM 226 CA ALA A 16 -2.336 0.516 -4.137 1.00 0.00 C ATOM 227 C ALA A 16 -3.473 -0.470 -3.811 1.00 0.00 C ATOM 228 O ALA A 16 -4.633 -0.109 -3.854 1.00 0.00 O ATOM 229 CB ALA A 16 -2.533 1.119 -5.528 1.00 0.00 C ATOM 0 H ALA A 16 -0.879 -0.806 -4.994 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.357 1.266 -3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.488 1.643 -5.565 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.725 1.820 -5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.526 0.324 -6.274 1.00 0.00 H new ATOM 235 N ASP A 17 -3.159 -1.695 -3.478 1.00 0.00 N ATOM 236 CA ASP A 17 -4.241 -2.680 -3.148 1.00 0.00 C ATOM 237 C ASP A 17 -4.862 -2.355 -1.775 1.00 0.00 C ATOM 238 O ASP A 17 -6.052 -2.483 -1.574 1.00 0.00 O ATOM 239 CB ASP A 17 -3.548 -4.047 -3.122 1.00 0.00 C ATOM 240 CG ASP A 17 -4.594 -5.146 -3.277 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.222 -5.196 -4.324 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.760 -5.921 -2.351 1.00 0.00 O ATOM 0 H ASP A 17 -2.207 -2.058 -3.419 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.054 -2.654 -3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.815 -4.111 -3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.006 -4.175 -2.185 1.00 0.00 H new ATOM 247 N CYS A 18 -4.055 -1.923 -0.831 1.00 0.00 N ATOM 248 CA CYS A 18 -4.589 -1.567 0.531 1.00 0.00 C ATOM 249 C CYS A 18 -5.205 -0.171 0.514 1.00 0.00 C ATOM 250 O CYS A 18 -4.846 0.651 -0.291 1.00 0.00 O ATOM 251 CB CYS A 18 -3.377 -1.557 1.461 1.00 0.00 C ATOM 252 SG CYS A 18 -3.159 -3.171 2.240 1.00 0.00 S ATOM 0 H CYS A 18 -3.049 -1.801 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.357 -2.273 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.482 -1.296 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.506 -0.792 2.227 1.00 0.00 H new ATOM 257 N CYS A 19 -6.102 0.120 1.423 1.00 0.00 N ATOM 258 CA CYS A 19 -6.714 1.494 1.466 1.00 0.00 C ATOM 259 C CYS A 19 -5.625 2.578 1.636 1.00 0.00 C ATOM 260 O CYS A 19 -5.887 3.751 1.470 1.00 0.00 O ATOM 261 CB CYS A 19 -7.675 1.484 2.665 1.00 0.00 C ATOM 262 SG CYS A 19 -8.851 0.116 2.494 1.00 0.00 S ATOM 0 H CYS A 19 -6.439 -0.527 2.136 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.237 1.729 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.113 1.379 3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.211 2.432 2.722 1.00 0.00 H new ATOM 267 N ASN A 20 -4.409 2.193 1.958 1.00 0.00 N ATOM 268 CA ASN A 20 -3.305 3.192 2.129 1.00 0.00 C ATOM 269 C ASN A 20 -2.000 2.636 1.530 1.00 0.00 C ATOM 270 O ASN A 20 -1.521 3.131 0.535 1.00 0.00 O ATOM 271 CB ASN A 20 -3.164 3.400 3.643 1.00 0.00 C ATOM 272 CG ASN A 20 -4.528 3.745 4.260 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.898 4.898 4.334 1.00 0.00 O ATOM 274 ND2 ASN A 20 -5.292 2.795 4.716 1.00 0.00 N ATOM 0 H ASN A 20 -4.134 1.223 2.110 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.519 4.132 1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.765 2.497 4.106 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.453 4.202 3.843 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.195 3.022 5.132 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.988 1.823 4.657 1.00 0.00 H new ATOM 281 N CYS A 21 -1.419 1.617 2.115 1.00 0.00 N ATOM 282 CA CYS A 21 -0.147 1.060 1.551 1.00 0.00 C ATOM 283 C CYS A 21 -0.019 -0.425 1.901 1.00 0.00 C ATOM 284 O CYS A 21 -0.600 -0.894 2.862 1.00 0.00 O ATOM 285 CB CYS A 21 0.971 1.865 2.225 1.00 0.00 C ATOM 286 SG CYS A 21 1.247 3.406 1.319 1.00 0.00 S ATOM 0 H CYS A 21 -1.766 1.149 2.952 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.109 1.136 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.702 2.083 3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.889 1.278 2.251 1.00 0.00 H new ATOM 291 N CYS A 22 0.730 -1.176 1.135 1.00 0.00 N ATOM 292 CA CYS A 22 0.881 -2.632 1.446 1.00 0.00 C ATOM 293 C CYS A 22 2.224 -3.167 0.949 1.00 0.00 C ATOM 294 O CYS A 22 2.323 -3.667 -0.150 1.00 0.00 O ATOM 295 CB CYS A 22 -0.270 -3.331 0.723 1.00 0.00 C ATOM 296 SG CYS A 22 -0.506 -2.646 -0.937 1.00 0.00 S ATOM 0 H CYS A 22 1.240 -0.849 0.314 1.00 0.00 H new ATOM 0 HA CYS A 22 0.855 -2.809 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.065 -4.399 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.188 -3.219 1.300 1.00 0.00 H new ATOM 301 N LEU A 23 3.247 -3.086 1.757 1.00 0.00 N ATOM 302 CA LEU A 23 4.579 -3.612 1.319 1.00 0.00 C ATOM 303 C LEU A 23 4.584 -5.129 1.440 1.00 0.00 C ATOM 304 O LEU A 23 3.800 -5.685 2.171 1.00 0.00 O ATOM 305 CB LEU A 23 5.618 -3.011 2.283 1.00 0.00 C ATOM 306 CG LEU A 23 5.332 -1.522 2.522 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.841 -1.319 3.955 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.609 -0.704 2.301 1.00 0.00 C ATOM 0 H LEU A 23 3.222 -2.683 2.694 1.00 0.00 H new ATOM 0 HA LEU A 23 4.798 -3.348 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.596 -3.548 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.619 -3.133 1.870 1.00 0.00 H new ATOM 0 HG LEU A 23 4.566 -1.189 1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.638 -0.261 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.928 -1.893 4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.606 -1.658 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.399 0.352 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.380 -1.038 2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.958 -0.843 1.278 1.00 0.00 H new ATOM 320 N SER A 24 5.458 -5.797 0.739 1.00 0.00 N ATOM 321 CA SER A 24 5.513 -7.299 0.812 1.00 0.00 C ATOM 322 C SER A 24 5.523 -7.777 2.275 1.00 0.00 C ATOM 323 O SER A 24 5.050 -8.850 2.584 1.00 0.00 O ATOM 324 CB SER A 24 6.810 -7.713 0.102 1.00 0.00 C ATOM 325 OG SER A 24 7.294 -6.633 -0.698 1.00 0.00 O ATOM 0 H SER A 24 6.143 -5.372 0.114 1.00 0.00 H new ATOM 0 HA SER A 24 4.639 -7.748 0.340 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.562 -7.997 0.838 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.629 -8.587 -0.523 1.00 0.00 H new ATOM 0 HG SER A 24 6.628 -6.407 -1.381 1.00 0.00 H new ATOM 331 N GLY A 25 6.065 -6.989 3.166 1.00 0.00 N ATOM 332 CA GLY A 25 6.106 -7.388 4.601 1.00 0.00 C ATOM 333 C GLY A 25 4.691 -7.390 5.181 1.00 0.00 C ATOM 334 O GLY A 25 4.267 -8.366 5.771 1.00 0.00 O ATOM 0 H GLY A 25 6.483 -6.082 2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.550 -8.378 4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.737 -6.698 5.161 1.00 0.00 H new ATOM 338 N ILE A 26 3.960 -6.304 5.018 1.00 0.00 N ATOM 339 CA ILE A 26 2.559 -6.234 5.566 1.00 0.00 C ATOM 340 C ILE A 26 1.850 -4.940 5.103 1.00 0.00 C ATOM 341 O ILE A 26 2.478 -3.986 4.670 1.00 0.00 O ATOM 342 CB ILE A 26 2.753 -6.256 7.102 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.292 -7.602 7.668 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.953 -5.141 7.776 1.00 0.00 C ATOM 345 CD1 ILE A 26 3.060 -7.899 8.955 1.00 0.00 C ATOM 0 H ILE A 26 4.273 -5.465 4.530 1.00 0.00 H new ATOM 0 HA ILE A 26 1.929 -7.053 5.219 1.00 0.00 H new ATOM 0 HB ILE A 26 3.813 -6.105 7.305 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.221 -7.578 7.868 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.462 -8.394 6.938 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.109 -5.182 8.854 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.286 -4.175 7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.893 -5.271 7.558 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.734 -8.857 9.360 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.128 -7.940 8.740 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.867 -7.112 9.684 1.00 0.00 H new ATOM 357 N CYS A 27 0.537 -4.899 5.202 1.00 0.00 N ATOM 358 CA CYS A 27 -0.210 -3.662 4.797 1.00 0.00 C ATOM 359 C CYS A 27 0.005 -2.577 5.853 1.00 0.00 C ATOM 360 O CYS A 27 -0.168 -2.812 7.033 1.00 0.00 O ATOM 361 CB CYS A 27 -1.685 -4.062 4.739 1.00 0.00 C ATOM 362 SG CYS A 27 -2.678 -2.673 4.142 1.00 0.00 S ATOM 0 H CYS A 27 -0.044 -5.664 5.544 1.00 0.00 H new ATOM 0 HA CYS A 27 0.129 -3.271 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.812 -4.921 4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.027 -4.366 5.728 1.00 0.00 H new ATOM 367 N ALA A 28 0.383 -1.397 5.431 1.00 0.00 N ATOM 368 CA ALA A 28 0.607 -0.290 6.405 1.00 0.00 C ATOM 369 C ALA A 28 -0.319 0.897 6.083 1.00 0.00 C ATOM 370 O ALA A 28 -0.517 1.230 4.929 1.00 0.00 O ATOM 371 CB ALA A 28 2.080 0.107 6.236 1.00 0.00 C ATOM 0 H ALA A 28 0.546 -1.154 4.454 1.00 0.00 H new ATOM 0 HA ALA A 28 0.388 -0.593 7.429 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.319 0.919 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.715 -0.751 6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.253 0.436 5.211 1.00 0.00 H new ATOM 392 N SER A 30 -0.498 4.278 5.610 1.00 0.00 N ATOM 393 CA SER A 30 0.285 5.537 5.403 1.00 0.00 C ATOM 394 C SER A 30 -0.668 6.731 5.334 1.00 0.00 C ATOM 395 O SER A 30 -0.999 7.217 4.262 1.00 0.00 O ATOM 396 CB SER A 30 1.021 5.361 4.070 1.00 0.00 C ATOM 397 OG SER A 30 2.162 6.205 4.055 1.00 0.00 O ATOM 0 HA SER A 30 0.985 5.721 6.218 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.321 4.321 3.940 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.359 5.608 3.240 1.00 0.00 H new ATOM 0 HG SER A 30 2.638 6.096 3.205 1.00 0.00 H new ATOM 403 N THR A 31 -1.121 7.191 6.465 1.00 0.00 N ATOM 404 CA THR A 31 -2.071 8.350 6.482 1.00 0.00 C ATOM 405 C THR A 31 -2.104 9.037 7.870 1.00 0.00 C ATOM 406 O THR A 31 -2.405 10.208 7.974 1.00 0.00 O ATOM 407 CB THR A 31 -3.444 7.744 6.116 1.00 0.00 C ATOM 408 OG1 THR A 31 -4.365 8.792 5.837 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.968 6.907 7.285 1.00 0.00 C ATOM 0 H THR A 31 -0.878 6.818 7.383 1.00 0.00 H new ATOM 0 HA THR A 31 -1.773 9.130 5.782 1.00 0.00 H new ATOM 0 HB THR A 31 -3.334 7.109 5.237 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.236 8.408 5.603 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.937 6.482 7.022 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.265 6.103 7.501 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.076 7.540 8.166 1.00 0.00 H new ATOM 417 N ASN A 32 -1.803 8.326 8.937 1.00 0.00 N ATOM 418 CA ASN A 32 -1.838 8.967 10.301 1.00 0.00 C ATOM 419 C ASN A 32 -0.569 9.798 10.545 1.00 0.00 C ATOM 420 O ASN A 32 -0.517 10.592 11.462 1.00 0.00 O ATOM 421 CB ASN A 32 -1.925 7.834 11.357 1.00 0.00 C ATOM 422 CG ASN A 32 -2.362 6.505 10.728 1.00 0.00 C ATOM 423 OD1 ASN A 32 -3.474 6.378 10.260 1.00 0.00 O ATOM 424 ND2 ASN A 32 -1.528 5.500 10.693 1.00 0.00 N ATOM 0 H ASN A 32 -1.537 7.341 8.926 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.698 9.633 10.372 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.954 7.708 11.836 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.631 8.117 12.137 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.813 4.615 10.274 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -0.592 5.600 11.085 1.00 0.00 H new ATOM 431 N TRP A 33 0.451 9.618 9.745 1.00 0.00 N ATOM 432 CA TRP A 33 1.706 10.390 9.944 1.00 0.00 C ATOM 433 C TRP A 33 2.503 10.432 8.627 1.00 0.00 C ATOM 434 O TRP A 33 2.006 10.883 7.614 1.00 0.00 O ATOM 435 CB TRP A 33 2.471 9.667 11.083 1.00 0.00 C ATOM 436 CG TRP A 33 2.695 8.209 10.768 1.00 0.00 C ATOM 437 CD1 TRP A 33 1.724 7.330 10.449 1.00 0.00 C ATOM 438 CD2 TRP A 33 3.942 7.464 10.748 1.00 0.00 C ATOM 439 NE1 TRP A 33 2.295 6.089 10.229 1.00 0.00 N ATOM 440 CE2 TRP A 33 3.661 6.122 10.396 1.00 0.00 C ATOM 441 CE3 TRP A 33 5.285 7.816 10.986 1.00 0.00 C ATOM 442 CZ2 TRP A 33 4.680 5.165 10.297 1.00 0.00 C ATOM 443 CZ3 TRP A 33 6.299 6.855 10.888 1.00 0.00 C ATOM 444 CH2 TRP A 33 6.002 5.543 10.537 1.00 0.00 C ATOM 0 H TRP A 33 0.465 8.966 8.961 1.00 0.00 H new ATOM 0 HA TRP A 33 1.525 11.429 10.220 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.432 10.156 11.244 1.00 0.00 H new ATOM 0 HB3 TRP A 33 1.909 9.756 12.013 1.00 0.00 H new ATOM 0 HD1 TRP A 33 0.671 7.558 10.377 1.00 0.00 H new ATOM 0 HE1 TRP A 33 1.769 5.253 9.975 1.00 0.00 H new ATOM 0 HE3 TRP A 33 5.534 8.834 11.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.444 4.144 10.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.323 7.136 11.087 1.00 0.00 H new ATOM 0 HH2 TRP A 33 6.795 4.815 10.450 1.00 0.00 H new ATOM 455 N ILE A 34 3.724 9.958 8.630 1.00 0.00 N ATOM 456 CA ILE A 34 4.560 9.962 7.383 1.00 0.00 C ATOM 457 C ILE A 34 5.121 8.560 7.145 1.00 0.00 C ATOM 458 O ILE A 34 6.300 8.378 6.902 1.00 0.00 O ATOM 459 CB ILE A 34 5.692 10.968 7.643 1.00 0.00 C ATOM 460 CG1 ILE A 34 5.154 12.165 8.423 1.00 0.00 C ATOM 461 CG2 ILE A 34 6.249 11.457 6.312 1.00 0.00 C ATOM 462 CD1 ILE A 34 5.934 12.310 9.728 1.00 0.00 C ATOM 0 H ILE A 34 4.185 9.564 9.450 1.00 0.00 H new ATOM 0 HA ILE A 34 3.987 10.240 6.498 1.00 0.00 H new ATOM 0 HB ILE A 34 6.477 10.479 8.220 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.247 13.073 7.828 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.093 12.029 8.633 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.052 12.171 6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.638 10.610 5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.456 11.941 5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.552 13.164 10.287 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.818 11.405 10.324 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.990 12.465 9.506 1.00 0.00 H new ATOM 474 N LEU A 35 4.270 7.578 7.233 1.00 0.00 N ATOM 475 CA LEU A 35 4.706 6.158 7.035 1.00 0.00 C ATOM 476 C LEU A 35 5.476 6.009 5.712 1.00 0.00 C ATOM 477 O LEU A 35 4.898 6.087 4.644 1.00 0.00 O ATOM 478 CB LEU A 35 3.406 5.349 7.009 1.00 0.00 C ATOM 479 CG LEU A 35 3.727 3.848 7.040 1.00 0.00 C ATOM 480 CD1 LEU A 35 2.798 3.138 8.032 1.00 0.00 C ATOM 481 CD2 LEU A 35 3.533 3.250 5.641 1.00 0.00 C ATOM 0 H LEU A 35 3.277 7.695 7.436 1.00 0.00 H new ATOM 0 HA LEU A 35 5.380 5.818 7.821 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.784 5.615 7.864 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.835 5.590 6.112 1.00 0.00 H new ATOM 0 HG LEU A 35 4.762 3.711 7.354 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.030 2.073 8.050 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.941 3.557 9.028 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.762 3.278 7.724 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.762 2.185 5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.500 3.392 5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 35 4.200 3.748 4.937 1.00 0.00 H new ATOM 493 N PRO A 36 6.760 5.788 5.826 1.00 0.00 N ATOM 494 CA PRO A 36 7.604 5.629 4.623 1.00 0.00 C ATOM 495 C PRO A 36 7.414 4.229 4.013 1.00 0.00 C ATOM 496 O PRO A 36 7.088 3.278 4.699 1.00 0.00 O ATOM 497 CB PRO A 36 9.025 5.806 5.154 1.00 0.00 C ATOM 498 CG PRO A 36 8.956 5.440 6.605 1.00 0.00 C ATOM 499 CD PRO A 36 7.538 5.670 7.069 1.00 0.00 C ATOM 0 HA PRO A 36 7.360 6.338 3.832 1.00 0.00 H new ATOM 0 HB2 PRO A 36 9.727 5.165 4.620 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.368 6.832 5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 36 9.242 4.398 6.751 1.00 0.00 H new ATOM 0 HG3 PRO A 36 9.652 6.046 7.186 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.182 4.843 7.683 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.460 6.573 7.674 1.00 0.00 H new ATOM 507 N GLY A 37 7.627 4.102 2.727 1.00 0.00 N ATOM 508 CA GLY A 37 7.472 2.771 2.063 1.00 0.00 C ATOM 509 C GLY A 37 6.274 2.798 1.115 1.00 0.00 C ATOM 510 O GLY A 37 5.372 1.990 1.219 1.00 0.00 O ATOM 0 H GLY A 37 7.902 4.864 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.378 2.523 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.334 1.994 2.815 1.00 0.00 H new ATOM 514 N CYS A 38 6.253 3.733 0.199 1.00 0.00 N ATOM 515 CA CYS A 38 5.111 3.843 -0.770 1.00 0.00 C ATOM 516 C CYS A 38 5.383 4.971 -1.782 1.00 0.00 C ATOM 517 O CYS A 38 4.482 5.687 -2.178 1.00 0.00 O ATOM 518 CB CYS A 38 3.896 4.195 0.096 1.00 0.00 C ATOM 519 SG CYS A 38 2.623 2.917 -0.072 1.00 0.00 S ATOM 0 H CYS A 38 6.984 4.434 0.077 1.00 0.00 H new ATOM 0 HA CYS A 38 4.962 2.926 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.197 4.285 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.493 5.162 -0.204 1.00 0.00 H new