USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -1.38 (180deg=-1.86) USER MOD Single : A 10 HIS : no HD1:sc= -0.0534 X(o=-0.053,f=-0.025) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= 0.161 (180deg=-0.0543) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.595 4.190 -2.003 1.00 0.00 N ATOM 49 CA CYS A 4 -5.557 3.203 -1.725 1.00 0.00 C ATOM 50 C CYS A 4 -5.259 2.359 -2.962 1.00 0.00 C ATOM 51 O CYS A 4 -6.085 2.260 -3.869 1.00 0.00 O ATOM 52 CB CYS A 4 -5.987 2.302 -0.566 1.00 0.00 C ATOM 53 SG CYS A 4 -6.455 3.211 0.943 1.00 0.00 S ATOM 0 HA CYS A 4 -4.647 3.734 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.831 1.692 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.172 1.619 -0.328 1.00 0.00 H new ATOM 58 N TYR A 5 -4.073 1.756 -2.991 1.00 0.00 N ATOM 59 CA TYR A 5 -3.667 0.924 -4.121 1.00 0.00 C ATOM 60 C TYR A 5 -3.072 -0.400 -3.648 1.00 0.00 C ATOM 61 O TYR A 5 -2.992 -0.666 -2.448 1.00 0.00 O ATOM 62 CB TYR A 5 -2.652 1.668 -4.991 1.00 0.00 C ATOM 63 CG TYR A 5 -3.150 3.000 -5.505 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.202 3.068 -6.411 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.570 4.189 -5.082 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.659 4.284 -6.883 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.022 5.409 -5.550 1.00 0.00 C ATOM 68 CZ TYR A 5 -4.066 5.451 -6.449 1.00 0.00 C ATOM 69 OH TYR A 5 -4.519 6.663 -6.915 1.00 0.00 O ATOM 0 H TYR A 5 -3.378 1.827 -2.248 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.557 0.707 -4.712 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.742 1.829 -4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.384 1.039 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.670 2.156 -6.752 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.753 4.160 -4.376 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.476 4.320 -7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.559 6.325 -5.213 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.995 7.386 -6.510 1.00 0.00 H new ATOM 79 N CYS A 6 -2.653 -1.221 -4.606 1.00 0.00 N ATOM 80 CA CYS A 6 -2.067 -2.525 -4.311 1.00 0.00 C ATOM 81 C CYS A 6 -0.678 -2.655 -4.930 1.00 0.00 C ATOM 82 O CYS A 6 -0.490 -2.391 -6.117 1.00 0.00 O ATOM 83 CB CYS A 6 -2.979 -3.637 -4.836 1.00 0.00 C ATOM 84 SG CYS A 6 -2.103 -5.154 -5.341 1.00 0.00 S ATOM 0 H CYS A 6 -2.709 -1.004 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.968 -2.618 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.704 -3.891 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.542 -3.256 -5.688 1.00 0.00 H new ATOM 89 N ARG A 7 0.290 -3.067 -4.116 1.00 0.00 N ATOM 90 CA ARG A 7 1.663 -3.238 -4.583 1.00 0.00 C ATOM 91 C ARG A 7 2.262 -4.529 -4.035 1.00 0.00 C ATOM 92 O ARG A 7 1.575 -5.309 -3.375 1.00 0.00 O ATOM 93 CB ARG A 7 2.522 -2.041 -4.170 1.00 0.00 C ATOM 94 CG ARG A 7 2.156 -0.754 -4.893 1.00 0.00 C ATOM 95 CD ARG A 7 3.143 0.360 -4.583 1.00 0.00 C ATOM 96 NE ARG A 7 2.882 1.559 -5.377 1.00 0.00 N ATOM 97 CZ ARG A 7 3.814 2.456 -5.686 1.00 0.00 C ATOM 98 NH1 ARG A 7 5.063 2.293 -5.268 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.497 3.518 -6.414 1.00 0.00 N ATOM 0 H ARG A 7 0.149 -3.289 -3.130 1.00 0.00 H new ATOM 0 HA ARG A 7 1.647 -3.299 -5.671 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.423 -1.886 -3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.570 -2.272 -4.363 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.134 -0.933 -5.968 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.153 -0.444 -4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.089 0.608 -3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.157 0.010 -4.777 1.00 0.00 H new ATOM 0 HE ARG A 7 1.932 1.717 -5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.311 1.478 -4.708 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.775 2.983 -5.507 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.538 3.647 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.212 4.206 -6.651 1.00 0.00 H new ATOM 113 N LYS A 8 3.543 -4.751 -4.311 1.00 0.00 N ATOM 114 CA LYS A 8 4.223 -5.955 -3.847 1.00 0.00 C ATOM 115 C LYS A 8 5.560 -5.618 -3.192 1.00 0.00 C ATOM 116 O LYS A 8 6.437 -5.020 -3.818 1.00 0.00 O ATOM 117 CB LYS A 8 4.446 -6.920 -5.013 1.00 0.00 C ATOM 118 CG LYS A 8 4.803 -8.332 -4.575 1.00 0.00 C ATOM 119 CD LYS A 8 5.174 -9.210 -5.760 1.00 0.00 C ATOM 120 CE LYS A 8 6.662 -9.134 -6.069 1.00 0.00 C ATOM 121 NZ LYS A 8 7.104 -7.740 -6.351 1.00 0.00 N ATOM 0 H LYS A 8 4.129 -4.115 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 8 3.587 -6.431 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.543 -6.955 -5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.244 -6.533 -5.647 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.636 -8.296 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.959 -8.773 -4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.898 -10.243 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.604 -8.900 -6.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.228 -9.530 -5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.886 -9.766 -6.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.043 -7.757 -6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.424 -7.283 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.154 -7.205 -5.461 1.00 0.00 H new ATOM 135 N GLY A 9 5.706 -6.007 -1.928 1.00 0.00 N ATOM 136 CA GLY A 9 6.939 -5.750 -1.206 1.00 0.00 C ATOM 137 C GLY A 9 7.109 -4.296 -0.816 1.00 0.00 C ATOM 138 O GLY A 9 6.695 -3.884 0.268 1.00 0.00 O ATOM 0 H GLY A 9 4.990 -6.497 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.961 -6.366 -0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.784 -6.055 -1.823 1.00 0.00 H new ATOM 142 N HIS A 10 7.722 -3.517 -1.702 1.00 0.00 N ATOM 143 CA HIS A 10 7.959 -2.102 -1.443 1.00 0.00 C ATOM 144 C HIS A 10 6.852 -1.237 -2.040 1.00 0.00 C ATOM 145 O HIS A 10 6.165 -1.648 -2.975 1.00 0.00 O ATOM 146 CB HIS A 10 9.315 -1.684 -2.013 1.00 0.00 C ATOM 147 CG HIS A 10 9.868 -0.440 -1.392 1.00 0.00 C ATOM 148 ND1 HIS A 10 10.388 -0.408 -0.116 1.00 0.00 N ATOM 149 CD2 HIS A 10 9.981 0.821 -1.875 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.797 0.818 0.160 1.00 0.00 C ATOM 151 NE2 HIS A 10 10.561 1.582 -0.890 1.00 0.00 N ATOM 0 H HIS A 10 8.064 -3.843 -2.606 1.00 0.00 H new ATOM 0 HA HIS A 10 7.960 -1.952 -0.363 1.00 0.00 H new ATOM 0 HB2 HIS A 10 10.026 -2.498 -1.871 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.216 -1.531 -3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.673 1.163 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.248 1.140 1.087 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.775 2.577 -0.959 1.00 0.00 H new ATOM 160 N CYS A 11 6.689 -0.036 -1.492 1.00 0.00 N ATOM 161 CA CYS A 11 5.671 0.895 -1.965 1.00 0.00 C ATOM 162 C CYS A 11 6.243 2.300 -2.116 1.00 0.00 C ATOM 163 O CYS A 11 7.444 2.512 -1.949 1.00 0.00 O ATOM 164 CB CYS A 11 4.485 0.923 -0.999 1.00 0.00 C ATOM 165 SG CYS A 11 3.360 -0.501 -1.154 1.00 0.00 S ATOM 0 H CYS A 11 7.252 0.316 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 11 5.331 0.551 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.864 0.963 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.918 1.839 -1.164 1.00 0.00 H new ATOM 170 N LYS A 12 5.377 3.256 -2.432 1.00 0.00 N ATOM 171 CA LYS A 12 5.799 4.641 -2.600 1.00 0.00 C ATOM 172 C LYS A 12 5.763 5.387 -1.272 1.00 0.00 C ATOM 173 O LYS A 12 6.711 6.091 -0.921 1.00 0.00 O ATOM 174 CB LYS A 12 4.915 5.349 -3.628 1.00 0.00 C ATOM 175 CG LYS A 12 3.427 5.241 -3.335 1.00 0.00 C ATOM 176 CD LYS A 12 2.603 5.993 -4.366 1.00 0.00 C ATOM 177 CE LYS A 12 1.114 5.847 -4.101 1.00 0.00 C ATOM 178 NZ LYS A 12 0.300 6.638 -5.065 1.00 0.00 N ATOM 0 H LYS A 12 4.380 3.098 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 12 6.827 4.638 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.193 6.402 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.113 4.929 -4.614 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.132 4.192 -3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.220 5.639 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.875 7.048 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.835 5.618 -5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.835 4.795 -4.167 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.892 6.173 -3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.616 6.169 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.142 7.593 -4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.805 6.706 -5.972 1.00 0.00 H new ATOM 192 N ARG A 13 4.669 5.223 -0.533 1.00 0.00 N ATOM 193 CA ARG A 13 4.513 5.888 0.754 1.00 0.00 C ATOM 194 C ARG A 13 3.250 5.415 1.470 1.00 0.00 C ATOM 195 O ARG A 13 2.175 5.344 0.874 1.00 0.00 O ATOM 196 CB ARG A 13 4.471 7.406 0.558 1.00 0.00 C ATOM 197 CG ARG A 13 3.283 7.880 -0.264 1.00 0.00 C ATOM 198 CD ARG A 13 3.563 9.216 -0.931 1.00 0.00 C ATOM 199 NE ARG A 13 3.948 10.243 0.034 1.00 0.00 N ATOM 200 CZ ARG A 13 4.298 11.481 -0.306 1.00 0.00 C ATOM 201 NH1 ARG A 13 4.306 11.845 -1.582 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.637 12.357 0.629 1.00 0.00 N ATOM 0 H ARG A 13 3.880 4.636 -0.804 1.00 0.00 H new ATOM 0 HA ARG A 13 5.370 5.630 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.443 7.890 1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.391 7.727 0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.045 7.136 -1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.407 7.970 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.358 9.094 -1.666 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.676 9.543 -1.473 1.00 0.00 H new ATOM 0 HE ARG A 13 3.949 9.997 1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.043 11.175 -2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.575 12.795 -1.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.630 12.083 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.905 13.305 0.366 1.00 0.00 H new ATOM 216 N GLY A 14 3.391 5.085 2.751 1.00 0.00 N ATOM 217 CA GLY A 14 2.254 4.629 3.531 1.00 0.00 C ATOM 218 C GLY A 14 1.885 3.185 3.253 1.00 0.00 C ATOM 219 O GLY A 14 0.948 2.912 2.502 1.00 0.00 O ATOM 0 H GLY A 14 4.273 5.125 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.479 4.743 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.395 5.265 3.317 1.00 0.00 H new ATOM 223 N GLU A 15 2.620 2.258 3.861 1.00 0.00 N ATOM 224 CA GLU A 15 2.358 0.833 3.680 1.00 0.00 C ATOM 225 C GLU A 15 1.496 0.295 4.818 1.00 0.00 C ATOM 226 O GLU A 15 1.738 0.596 5.988 1.00 0.00 O ATOM 227 CB GLU A 15 3.672 0.055 3.607 1.00 0.00 C ATOM 228 CG GLU A 15 4.662 0.632 2.614 1.00 0.00 C ATOM 229 CD GLU A 15 5.807 -0.314 2.316 1.00 0.00 C ATOM 230 OE1 GLU A 15 5.652 -1.170 1.419 1.00 0.00 O ATOM 231 OE2 GLU A 15 6.859 -0.199 2.979 1.00 0.00 O ATOM 0 H GLU A 15 3.401 2.468 4.483 1.00 0.00 H new ATOM 0 HA GLU A 15 1.818 0.703 2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.130 0.037 4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.458 -0.979 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.143 0.871 1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.061 1.567 3.006 1.00 0.00 H new ATOM 238 N ARG A 16 0.491 -0.504 4.470 1.00 0.00 N ATOM 239 CA ARG A 16 -0.413 -1.075 5.464 1.00 0.00 C ATOM 240 C ARG A 16 -0.831 -2.495 5.086 1.00 0.00 C ATOM 241 O ARG A 16 -0.625 -2.940 3.954 1.00 0.00 O ATOM 242 CB ARG A 16 -1.655 -0.193 5.616 1.00 0.00 C ATOM 243 CG ARG A 16 -1.367 1.187 6.190 1.00 0.00 C ATOM 244 CD ARG A 16 -1.295 1.163 7.711 1.00 0.00 C ATOM 245 NE ARG A 16 -0.148 0.402 8.201 1.00 0.00 N ATOM 246 CZ ARG A 16 0.214 0.357 9.481 1.00 0.00 C ATOM 247 NH1 ARG A 16 -0.473 1.032 10.393 1.00 0.00 N ATOM 248 NH2 ARG A 16 1.266 -0.361 9.848 1.00 0.00 N ATOM 0 H ARG A 16 0.282 -0.771 3.508 1.00 0.00 H new ATOM 0 HA ARG A 16 0.120 -1.118 6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.128 -0.078 4.641 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.372 -0.701 6.261 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.425 1.559 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.145 1.882 5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.237 2.185 8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.212 0.729 8.109 1.00 0.00 H new ATOM 0 HE ARG A 16 0.406 -0.124 7.525 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.282 1.588 10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.193 0.995 11.373 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.799 -0.879 9.149 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.543 -0.395 10.829 1.00 0.00 H new ATOM 262 N VAL A 17 -1.421 -3.201 6.047 1.00 0.00 N ATOM 263 CA VAL A 17 -1.878 -4.568 5.826 1.00 0.00 C ATOM 264 C VAL A 17 -3.314 -4.742 6.316 1.00 0.00 C ATOM 265 O VAL A 17 -3.629 -5.690 7.038 1.00 0.00 O ATOM 266 CB VAL A 17 -0.967 -5.592 6.535 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.238 -6.999 6.023 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.499 -5.227 6.353 1.00 0.00 C ATOM 0 H VAL A 17 -1.594 -2.847 6.988 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.836 -4.752 4.753 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.194 -5.567 7.601 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.585 -7.705 6.536 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.278 -7.262 6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.045 -7.040 4.951 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.123 -5.962 6.861 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.742 -5.217 5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.684 -4.240 6.777 1.00 0.00 H new ATOM 278 N ARG A 18 -4.184 -3.815 5.925 1.00 0.00 N ATOM 279 CA ARG A 18 -5.586 -3.868 6.321 1.00 0.00 C ATOM 280 C ARG A 18 -6.390 -4.673 5.307 1.00 0.00 C ATOM 281 O ARG A 18 -7.401 -5.290 5.644 1.00 0.00 O ATOM 282 CB ARG A 18 -6.160 -2.455 6.447 1.00 0.00 C ATOM 283 CG ARG A 18 -7.552 -2.416 7.056 1.00 0.00 C ATOM 284 CD ARG A 18 -8.064 -0.991 7.191 1.00 0.00 C ATOM 285 NE ARG A 18 -7.257 -0.201 8.118 1.00 0.00 N ATOM 286 CZ ARG A 18 -7.708 0.873 8.760 1.00 0.00 C ATOM 287 NH1 ARG A 18 -8.956 1.286 8.572 1.00 0.00 N ATOM 288 NH2 ARG A 18 -6.913 1.535 9.589 1.00 0.00 N ATOM 0 H ARG A 18 -3.942 -3.019 5.335 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.653 -4.358 7.292 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.488 -1.852 7.058 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.192 -1.995 5.459 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.238 -2.992 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.534 -2.891 8.037 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.063 -0.512 6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.098 -1.009 7.536 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.293 -0.490 8.282 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.570 0.779 7.935 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.300 2.110 9.065 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.954 1.221 9.735 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.261 2.358 10.080 1.00 0.00 H new ATOM 302 N GLY A 19 -5.928 -4.657 4.063 1.00 0.00 N ATOM 303 CA GLY A 19 -6.595 -5.391 3.005 1.00 0.00 C ATOM 304 C GLY A 19 -5.604 -6.011 2.042 1.00 0.00 C ATOM 305 O GLY A 19 -5.390 -5.494 0.946 1.00 0.00 O ATOM 0 H GLY A 19 -5.097 -4.145 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.217 -6.173 3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.261 -4.721 2.461 1.00 0.00 H new ATOM 309 N THR A 20 -4.996 -7.118 2.461 1.00 0.00 N ATOM 310 CA THR A 20 -4.007 -7.813 1.643 1.00 0.00 C ATOM 311 C THR A 20 -4.472 -7.949 0.197 1.00 0.00 C ATOM 312 O THR A 20 -5.616 -8.316 -0.070 1.00 0.00 O ATOM 313 CB THR A 20 -3.693 -9.211 2.205 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.874 -10.023 2.194 1.00 0.00 O ATOM 315 CG2 THR A 20 -3.154 -9.112 3.624 1.00 0.00 C ATOM 0 H THR A 20 -5.172 -7.554 3.366 1.00 0.00 H new ATOM 0 HA THR A 20 -3.102 -7.207 1.669 1.00 0.00 H new ATOM 0 HB THR A 20 -2.933 -9.670 1.573 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.664 -10.911 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.939 -10.111 4.002 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.240 -8.519 3.625 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.897 -8.635 4.263 1.00 0.00 H new ATOM 323 N CYS A 21 -3.568 -7.649 -0.729 1.00 0.00 N ATOM 324 CA CYS A 21 -3.869 -7.719 -2.153 1.00 0.00 C ATOM 325 C CYS A 21 -3.591 -9.114 -2.707 1.00 0.00 C ATOM 326 O CYS A 21 -4.115 -9.491 -3.756 1.00 0.00 O ATOM 327 CB CYS A 21 -3.040 -6.678 -2.905 1.00 0.00 C ATOM 328 SG CYS A 21 -3.315 -6.652 -4.704 1.00 0.00 S ATOM 0 H CYS A 21 -2.615 -7.353 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.929 -7.509 -2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.266 -5.691 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.983 -6.866 -2.714 1.00 0.00 H new ATOM 333 N GLY A 22 -2.765 -9.876 -1.997 1.00 0.00 N ATOM 334 CA GLY A 22 -2.434 -11.221 -2.432 1.00 0.00 C ATOM 335 C GLY A 22 -1.759 -12.032 -1.345 1.00 0.00 C ATOM 336 O GLY A 22 -1.977 -11.792 -0.157 1.00 0.00 O ATOM 0 H GLY A 22 -2.318 -9.586 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.343 -11.731 -2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.778 -11.167 -3.301 1.00 0.00 H new ATOM 340 N ILE A 23 -0.936 -12.994 -1.750 1.00 0.00 N ATOM 341 CA ILE A 23 -0.225 -13.842 -0.801 1.00 0.00 C ATOM 342 C ILE A 23 0.978 -13.112 -0.209 1.00 0.00 C ATOM 343 O ILE A 23 1.160 -13.083 1.008 1.00 0.00 O ATOM 344 CB ILE A 23 0.252 -15.151 -1.462 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.934 -15.898 -2.078 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.969 -16.028 -0.444 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.533 -17.119 -2.880 1.00 0.00 C ATOM 0 H ILE A 23 -0.745 -13.205 -2.729 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.927 -14.085 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 23 0.955 -14.905 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.613 -16.204 -1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.487 -15.215 -2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.300 -16.948 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.833 -15.494 -0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.288 -16.270 0.372 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.425 -17.597 -3.286 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.121 -16.818 -3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.007 -17.822 -2.234 1.00 0.00 H new ATOM 359 N ARG A 24 1.795 -12.526 -1.079 1.00 0.00 N ATOM 360 CA ARG A 24 2.981 -11.795 -0.645 1.00 0.00 C ATOM 361 C ARG A 24 2.829 -10.302 -0.915 1.00 0.00 C ATOM 362 O ARG A 24 3.740 -9.516 -0.649 1.00 0.00 O ATOM 363 CB ARG A 24 4.225 -12.333 -1.352 1.00 0.00 C ATOM 364 CG ARG A 24 4.107 -12.346 -2.868 1.00 0.00 C ATOM 365 CD ARG A 24 5.343 -12.948 -3.516 1.00 0.00 C ATOM 366 NE ARG A 24 5.190 -13.090 -4.962 1.00 0.00 N ATOM 367 CZ ARG A 24 5.789 -14.038 -5.678 1.00 0.00 C ATOM 368 NH1 ARG A 24 6.579 -14.922 -5.083 1.00 0.00 N ATOM 369 NH2 ARG A 24 5.598 -14.102 -6.989 1.00 0.00 N ATOM 0 H ARG A 24 1.657 -12.543 -2.090 1.00 0.00 H new ATOM 0 HA ARG A 24 3.094 -11.940 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.085 -11.726 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.421 -13.347 -1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.226 -12.917 -3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.963 -11.329 -3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.207 -12.318 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.544 -13.924 -3.075 1.00 0.00 H new ATOM 0 HE ARG A 24 4.590 -12.425 -5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.728 -14.876 -4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.037 -15.648 -5.633 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.991 -13.424 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.058 -14.829 -7.536 1.00 0.00 H new ATOM 383 N PHE A 25 1.673 -9.918 -1.446 1.00 0.00 N ATOM 384 CA PHE A 25 1.395 -8.518 -1.751 1.00 0.00 C ATOM 385 C PHE A 25 0.942 -7.773 -0.500 1.00 0.00 C ATOM 386 O PHE A 25 0.876 -8.349 0.586 1.00 0.00 O ATOM 387 CB PHE A 25 0.316 -8.419 -2.832 1.00 0.00 C ATOM 388 CG PHE A 25 0.703 -9.064 -4.133 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.589 -10.434 -4.303 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.179 -8.300 -5.185 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.941 -11.031 -5.499 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.534 -8.890 -6.384 1.00 0.00 C ATOM 393 CZ PHE A 25 1.414 -10.257 -6.541 1.00 0.00 C ATOM 0 H PHE A 25 0.912 -10.557 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 25 2.313 -8.059 -2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.598 -8.884 -2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.089 -7.368 -3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.221 -11.043 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.274 -7.231 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.846 -12.100 -5.619 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.905 -8.283 -7.197 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.690 -10.720 -7.477 1.00 0.00 H new ATOM 403 N LEU A 26 0.634 -6.489 -0.658 1.00 0.00 N ATOM 404 CA LEU A 26 0.183 -5.670 0.459 1.00 0.00 C ATOM 405 C LEU A 26 -0.629 -4.481 -0.027 1.00 0.00 C ATOM 406 O LEU A 26 -0.741 -4.242 -1.231 1.00 0.00 O ATOM 407 CB LEU A 26 1.372 -5.184 1.295 1.00 0.00 C ATOM 408 CG LEU A 26 2.303 -4.183 0.605 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.198 -3.500 1.628 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.146 -4.875 -0.457 1.00 0.00 C ATOM 0 H LEU A 26 0.689 -5.995 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.455 -6.292 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.989 -4.727 2.207 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.960 -6.051 1.596 1.00 0.00 H new ATOM 0 HG LEU A 26 1.690 -3.426 0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.854 -2.792 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.582 -2.969 2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.800 -4.249 2.142 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.800 -4.146 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.750 -5.654 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.492 -5.322 -1.206 1.00 0.00 H new ATOM 422 N TYR A 27 -1.189 -3.733 0.918 1.00 0.00 N ATOM 423 CA TYR A 27 -2.002 -2.575 0.584 1.00 0.00 C ATOM 424 C TYR A 27 -1.349 -1.287 1.066 1.00 0.00 C ATOM 425 O TYR A 27 -1.074 -1.124 2.253 1.00 0.00 O ATOM 426 CB TYR A 27 -3.394 -2.724 1.195 1.00 0.00 C ATOM 427 CG TYR A 27 -4.502 -2.436 0.216 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.634 -3.185 -0.945 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.411 -1.411 0.445 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.641 -2.924 -1.852 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.421 -1.142 -0.458 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.533 -1.901 -1.604 1.00 0.00 C ATOM 433 OH TYR A 27 -7.538 -1.637 -2.506 1.00 0.00 O ATOM 0 H TYR A 27 -1.094 -3.909 1.918 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.090 -2.520 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.510 -3.738 1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.485 -2.049 2.046 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.937 -3.986 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.327 -0.816 1.342 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.730 -3.517 -2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.120 -0.341 -0.267 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.080 -0.887 -2.182 1.00 0.00 H new ATOM 443 N CYS A 28 -1.115 -0.369 0.136 1.00 0.00 N ATOM 444 CA CYS A 28 -0.487 0.906 0.464 1.00 0.00 C ATOM 445 C CYS A 28 -1.367 2.070 0.028 1.00 0.00 C ATOM 446 O CYS A 28 -1.787 2.147 -1.127 1.00 0.00 O ATOM 447 CB CYS A 28 0.893 0.999 -0.191 1.00 0.00 C ATOM 448 SG CYS A 28 2.069 -0.265 0.394 1.00 0.00 S ATOM 0 H CYS A 28 -1.350 -0.483 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.364 0.962 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.780 0.905 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.311 1.987 0.001 1.00 0.00 H new ATOM 453 N CYS A 29 -1.642 2.976 0.962 1.00 0.00 N ATOM 454 CA CYS A 29 -2.489 4.129 0.682 1.00 0.00 C ATOM 455 C CYS A 29 -1.696 5.434 0.791 1.00 0.00 C ATOM 456 O CYS A 29 -1.137 5.736 1.845 1.00 0.00 O ATOM 457 CB CYS A 29 -3.667 4.154 1.658 1.00 0.00 C ATOM 458 SG CYS A 29 -5.210 4.815 0.951 1.00 0.00 S ATOM 0 H CYS A 29 -1.290 2.933 1.919 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.862 4.041 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.849 3.141 2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.392 4.754 2.526 1.00 0.00 H new