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+ -166:sc= -0.0189 (180deg=-0.218) USER MOD Single : A 10 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-3.5!) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0588 (180deg=-0.315) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0841 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.608 4.475 -2.929 1.00 0.00 N ATOM 49 CA CYS A 4 -4.795 3.339 -2.514 1.00 0.00 C ATOM 50 C CYS A 4 -4.557 2.394 -3.689 1.00 0.00 C ATOM 51 O CYS A 4 -5.444 2.189 -4.518 1.00 0.00 O ATOM 52 CB CYS A 4 -5.478 2.590 -1.369 1.00 0.00 C ATOM 53 SG CYS A 4 -6.032 3.661 -0.001 1.00 0.00 S ATOM 0 HA CYS A 4 -3.832 3.713 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.339 2.051 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.788 1.844 -0.975 1.00 0.00 H new ATOM 58 N TYR A 5 -3.359 1.821 -3.757 1.00 0.00 N ATOM 59 CA TYR A 5 -3.014 0.904 -4.839 1.00 0.00 C ATOM 60 C TYR A 5 -2.371 -0.371 -4.304 1.00 0.00 C ATOM 61 O TYR A 5 -1.824 -0.389 -3.201 1.00 0.00 O ATOM 62 CB TYR A 5 -2.067 1.587 -5.826 1.00 0.00 C ATOM 63 CG TYR A 5 -2.680 2.780 -6.521 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.515 2.615 -7.617 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.426 4.073 -6.078 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.081 3.702 -8.254 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.989 5.166 -6.710 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.815 4.975 -7.798 1.00 0.00 C ATOM 69 OH TYR A 5 -4.379 6.060 -8.428 1.00 0.00 O ATOM 0 H TYR A 5 -2.613 1.974 -3.078 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.937 0.630 -5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.170 1.907 -5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.752 0.862 -6.576 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.726 1.619 -7.978 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.779 4.226 -5.227 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.729 3.555 -9.105 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.783 6.164 -6.354 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.091 6.884 -7.982 1.00 0.00 H new ATOM 79 N CYS A 6 -2.443 -1.436 -5.097 1.00 0.00 N ATOM 80 CA CYS A 6 -1.866 -2.721 -4.717 1.00 0.00 C ATOM 81 C CYS A 6 -0.378 -2.762 -5.046 1.00 0.00 C ATOM 82 O CYS A 6 0.015 -2.649 -6.206 1.00 0.00 O ATOM 83 CB CYS A 6 -2.591 -3.862 -5.437 1.00 0.00 C ATOM 84 SG CYS A 6 -1.703 -5.453 -5.395 1.00 0.00 S ATOM 0 H CYS A 6 -2.897 -1.434 -6.010 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.988 -2.845 -3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.574 -3.995 -4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.753 -3.576 -6.476 1.00 0.00 H new ATOM 89 N ARG A 7 0.445 -2.927 -4.015 1.00 0.00 N ATOM 90 CA ARG A 7 1.892 -2.981 -4.192 1.00 0.00 C ATOM 91 C ARG A 7 2.432 -4.366 -3.853 1.00 0.00 C ATOM 92 O ARG A 7 1.751 -5.171 -3.218 1.00 0.00 O ATOM 93 CB ARG A 7 2.572 -1.926 -3.318 1.00 0.00 C ATOM 94 CG ARG A 7 2.314 -0.500 -3.767 1.00 0.00 C ATOM 95 CD ARG A 7 3.072 -0.186 -5.041 1.00 0.00 C ATOM 96 NE ARG A 7 3.054 1.236 -5.359 1.00 0.00 N ATOM 97 CZ ARG A 7 3.769 1.766 -6.341 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.555 0.988 -7.070 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.704 3.066 -6.589 1.00 0.00 N ATOM 0 H ARG A 7 0.135 -3.026 -3.048 1.00 0.00 H new ATOM 0 HA ARG A 7 2.113 -2.773 -5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.227 -2.042 -2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.647 -2.107 -3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.246 -0.354 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.614 0.193 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.104 -0.520 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.636 -0.747 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 7 2.464 1.852 -4.800 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.607 -0.012 -6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.108 1.389 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.102 3.664 -6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.256 3.469 -7.346 1.00 0.00 H new ATOM 113 N LYS A 8 3.662 -4.637 -4.285 1.00 0.00 N ATOM 114 CA LYS A 8 4.298 -5.924 -4.030 1.00 0.00 C ATOM 115 C LYS A 8 5.660 -5.737 -3.367 1.00 0.00 C ATOM 116 O LYS A 8 6.492 -4.966 -3.845 1.00 0.00 O ATOM 117 CB LYS A 8 4.458 -6.704 -5.338 1.00 0.00 C ATOM 118 CG LYS A 8 5.131 -8.056 -5.164 1.00 0.00 C ATOM 119 CD LYS A 8 5.347 -8.746 -6.501 1.00 0.00 C ATOM 120 CE LYS A 8 6.061 -10.077 -6.331 1.00 0.00 C ATOM 121 NZ LYS A 8 7.438 -9.902 -5.789 1.00 0.00 N ATOM 0 H LYS A 8 4.237 -3.981 -4.813 1.00 0.00 H new ATOM 0 HA LYS A 8 3.659 -6.489 -3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.475 -6.852 -5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.040 -6.106 -6.039 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.090 -7.925 -4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.519 -8.689 -4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.385 -8.907 -6.988 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.931 -8.099 -7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.485 -10.715 -5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.111 -10.588 -7.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.973 -10.786 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.918 -9.135 -6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.385 -9.662 -4.778 1.00 0.00 H new ATOM 135 N GLY A 9 5.878 -6.449 -2.264 1.00 0.00 N ATOM 136 CA GLY A 9 7.140 -6.350 -1.554 1.00 0.00 C ATOM 137 C GLY A 9 7.171 -5.188 -0.582 1.00 0.00 C ATOM 138 O GLY A 9 7.261 -5.386 0.630 1.00 0.00 O ATOM 0 H GLY A 9 5.203 -7.092 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.321 -7.278 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.950 -6.238 -2.274 1.00 0.00 H new ATOM 142 N HIS A 10 7.094 -3.973 -1.116 1.00 0.00 N ATOM 143 CA HIS A 10 7.115 -2.770 -0.292 1.00 0.00 C ATOM 144 C HIS A 10 6.699 -1.549 -1.107 1.00 0.00 C ATOM 145 O HIS A 10 6.940 -1.484 -2.313 1.00 0.00 O ATOM 146 CB HIS A 10 8.507 -2.559 0.303 1.00 0.00 C ATOM 147 CG HIS A 10 9.554 -2.326 -0.732 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.530 -1.244 -1.579 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.645 -3.049 -1.074 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.554 -1.309 -2.401 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.251 -2.395 -2.116 1.00 0.00 N ATOM 0 H HIS A 10 7.016 -3.796 -2.117 1.00 0.00 H new ATOM 0 HA HIS A 10 6.401 -2.900 0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.480 -1.707 0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.779 -3.432 0.896 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.976 -3.968 -0.613 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.786 -0.596 -3.178 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.100 -2.697 -2.593 1.00 0.00 H new ATOM 160 N CYS A 11 6.065 -0.585 -0.443 1.00 0.00 N ATOM 161 CA CYS A 11 5.620 0.635 -1.108 1.00 0.00 C ATOM 162 C CYS A 11 6.460 1.830 -0.672 1.00 0.00 C ATOM 163 O CYS A 11 7.214 1.750 0.299 1.00 0.00 O ATOM 164 CB CYS A 11 4.141 0.896 -0.811 1.00 0.00 C ATOM 165 SG CYS A 11 3.461 2.367 -1.643 1.00 0.00 S ATOM 0 H CYS A 11 5.849 -0.626 0.553 1.00 0.00 H new ATOM 0 HA CYS A 11 5.746 0.499 -2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.562 0.023 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.013 1.009 0.265 1.00 0.00 H new ATOM 170 N LYS A 12 6.325 2.936 -1.393 1.00 0.00 N ATOM 171 CA LYS A 12 7.077 4.148 -1.087 1.00 0.00 C ATOM 172 C LYS A 12 6.691 4.710 0.277 1.00 0.00 C ATOM 173 O LYS A 12 7.385 4.494 1.270 1.00 0.00 O ATOM 174 CB LYS A 12 6.834 5.209 -2.159 1.00 0.00 C ATOM 175 CG LYS A 12 6.659 4.644 -3.554 1.00 0.00 C ATOM 176 CD LYS A 12 7.987 4.202 -4.151 1.00 0.00 C ATOM 177 CE LYS A 12 7.807 3.646 -5.553 1.00 0.00 C ATOM 178 NZ LYS A 12 7.202 4.648 -6.473 1.00 0.00 N ATOM 0 H LYS A 12 5.701 3.019 -2.195 1.00 0.00 H new ATOM 0 HA LYS A 12 8.134 3.883 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.944 5.781 -1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.672 5.906 -2.163 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.975 3.796 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.203 5.397 -4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.674 5.047 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.440 3.444 -3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.774 3.330 -5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.174 2.760 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.311 4.327 -7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.191 4.755 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.681 5.563 -6.353 1.00 0.00 H new ATOM 192 N ARG A 13 5.573 5.433 0.313 1.00 0.00 N ATOM 193 CA ARG A 13 5.092 6.044 1.547 1.00 0.00 C ATOM 194 C ARG A 13 3.609 5.748 1.759 1.00 0.00 C ATOM 195 O ARG A 13 2.750 6.380 1.145 1.00 0.00 O ATOM 196 CB ARG A 13 5.312 7.560 1.513 1.00 0.00 C ATOM 197 CG ARG A 13 6.482 7.999 0.643 1.00 0.00 C ATOM 198 CD ARG A 13 6.049 8.250 -0.797 1.00 0.00 C ATOM 199 NE ARG A 13 7.139 8.781 -1.612 1.00 0.00 N ATOM 200 CZ ARG A 13 6.955 9.564 -2.671 1.00 0.00 C ATOM 201 NH1 ARG A 13 5.729 9.919 -3.035 1.00 0.00 N ATOM 202 NH2 ARG A 13 7.997 9.998 -3.366 1.00 0.00 N ATOM 0 H ARG A 13 4.984 5.609 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 13 5.657 5.616 2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.403 8.040 1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.476 7.915 2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.921 8.908 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.257 7.233 0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.689 7.319 -1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.214 8.951 -0.808 1.00 0.00 H new ATOM 0 HE ARG A 13 8.095 8.537 -1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.924 9.591 -2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.592 10.520 -3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.942 9.731 -3.089 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.854 10.598 -4.178 1.00 0.00 H new ATOM 216 N GLY A 14 3.315 4.787 2.630 1.00 0.00 N ATOM 217 CA GLY A 14 1.933 4.436 2.904 1.00 0.00 C ATOM 218 C GLY A 14 1.690 2.940 2.878 1.00 0.00 C ATOM 219 O GLY A 14 0.642 2.484 2.419 1.00 0.00 O ATOM 0 H GLY A 14 4.007 4.247 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.650 4.828 3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.288 4.917 2.168 1.00 0.00 H new ATOM 223 N GLU A 15 2.657 2.173 3.372 1.00 0.00 N ATOM 224 CA GLU A 15 2.538 0.720 3.404 1.00 0.00 C ATOM 225 C GLU A 15 1.530 0.286 4.467 1.00 0.00 C ATOM 226 O GLU A 15 1.769 0.453 5.664 1.00 0.00 O ATOM 227 CB GLU A 15 3.900 0.082 3.681 1.00 0.00 C ATOM 228 CG GLU A 15 5.004 0.572 2.762 1.00 0.00 C ATOM 229 CD GLU A 15 6.271 -0.251 2.883 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.268 -1.415 2.434 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.265 0.267 3.434 1.00 0.00 O ATOM 0 H GLU A 15 3.531 2.533 3.755 1.00 0.00 H new ATOM 0 HA GLU A 15 2.182 0.384 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.183 0.285 4.714 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.811 -1.000 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.653 0.542 1.730 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.228 1.613 2.993 1.00 0.00 H new ATOM 238 N ARG A 16 0.404 -0.269 4.024 1.00 0.00 N ATOM 239 CA ARG A 16 -0.640 -0.716 4.942 1.00 0.00 C ATOM 240 C ARG A 16 -1.146 -2.109 4.574 1.00 0.00 C ATOM 241 O ARG A 16 -0.768 -2.670 3.542 1.00 0.00 O ATOM 242 CB ARG A 16 -1.809 0.273 4.935 1.00 0.00 C ATOM 243 CG ARG A 16 -1.400 1.705 5.239 1.00 0.00 C ATOM 244 CD ARG A 16 -2.588 2.651 5.169 1.00 0.00 C ATOM 245 NE ARG A 16 -3.593 2.345 6.183 1.00 0.00 N ATOM 246 CZ ARG A 16 -4.667 3.098 6.408 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.875 4.195 5.690 1.00 0.00 N ATOM 248 NH2 ARG A 16 -5.534 2.756 7.351 1.00 0.00 N ATOM 0 H ARG A 16 0.192 -0.419 3.038 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.206 -0.761 5.941 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.293 0.242 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.549 -0.048 5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.953 1.754 6.232 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.637 2.025 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.243 3.677 5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.041 2.591 4.180 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.465 1.507 6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.211 4.463 4.964 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.699 4.770 5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.379 1.914 7.906 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.356 3.335 7.522 1.00 0.00 H new ATOM 262 N VAL A 17 -2.004 -2.661 5.428 1.00 0.00 N ATOM 263 CA VAL A 17 -2.571 -3.981 5.197 1.00 0.00 C ATOM 264 C VAL A 17 -4.074 -3.987 5.481 1.00 0.00 C ATOM 265 O VAL A 17 -4.623 -4.942 6.031 1.00 0.00 O ATOM 266 CB VAL A 17 -1.854 -5.050 6.052 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.166 -4.871 7.532 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.212 -6.454 5.583 1.00 0.00 C ATOM 0 H VAL A 17 -2.321 -2.211 6.287 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.420 -4.229 4.146 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.780 -4.916 5.921 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.648 -5.637 8.108 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.833 -3.885 7.857 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.240 -4.962 7.691 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.694 -7.187 6.201 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.288 -6.603 5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.910 -6.578 4.543 1.00 0.00 H new ATOM 278 N ARG A 18 -4.735 -2.906 5.087 1.00 0.00 N ATOM 279 CA ARG A 18 -6.176 -2.771 5.285 1.00 0.00 C ATOM 280 C ARG A 18 -6.927 -3.688 4.327 1.00 0.00 C ATOM 281 O ARG A 18 -7.974 -4.239 4.667 1.00 0.00 O ATOM 282 CB ARG A 18 -6.608 -1.318 5.074 1.00 0.00 C ATOM 283 CG ARG A 18 -8.112 -1.103 5.177 1.00 0.00 C ATOM 284 CD ARG A 18 -8.634 -1.442 6.565 1.00 0.00 C ATOM 285 NE ARG A 18 -8.020 -0.616 7.600 1.00 0.00 N ATOM 286 CZ ARG A 18 -8.159 -0.842 8.904 1.00 0.00 C ATOM 287 NH1 ARG A 18 -8.884 -1.868 9.328 1.00 0.00 N ATOM 288 NH2 ARG A 18 -7.571 -0.042 9.783 1.00 0.00 N ATOM 0 H ARG A 18 -4.297 -2.108 4.627 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.416 -3.061 6.308 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.109 -0.690 5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.269 -0.987 4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.348 -0.065 4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.620 -1.721 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.715 -1.307 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.440 -2.493 6.778 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.452 0.179 7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.336 -2.486 8.654 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.989 -2.039 10.328 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.012 0.747 9.460 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.678 -0.216 10.782 1.00 0.00 H new ATOM 302 N GLY A 19 -6.381 -3.839 3.127 1.00 0.00 N ATOM 303 CA GLY A 19 -6.991 -4.694 2.128 1.00 0.00 C ATOM 304 C GLY A 19 -5.960 -5.542 1.414 1.00 0.00 C ATOM 305 O GLY A 19 -5.529 -5.204 0.311 1.00 0.00 O ATOM 0 H GLY A 19 -5.521 -3.381 2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.728 -5.341 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.525 -4.082 1.402 1.00 0.00 H new ATOM 309 N THR A 20 -5.563 -6.641 2.050 1.00 0.00 N ATOM 310 CA THR A 20 -4.565 -7.542 1.484 1.00 0.00 C ATOM 311 C THR A 20 -4.814 -7.801 0.002 1.00 0.00 C ATOM 312 O THR A 20 -5.903 -8.217 -0.397 1.00 0.00 O ATOM 313 CB THR A 20 -4.531 -8.887 2.236 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.658 -9.803 1.565 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.924 -9.489 2.340 1.00 0.00 C ATOM 0 H THR A 20 -5.919 -6.929 2.961 1.00 0.00 H new ATOM 0 HA THR A 20 -3.601 -7.046 1.596 1.00 0.00 H new ATOM 0 HB THR A 20 -4.158 -8.702 3.244 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.641 -10.654 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.872 -10.437 2.875 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.577 -8.804 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.323 -9.658 1.340 1.00 0.00 H new ATOM 323 N CYS A 21 -3.794 -7.545 -0.809 1.00 0.00 N ATOM 324 CA CYS A 21 -3.887 -7.740 -2.250 1.00 0.00 C ATOM 325 C CYS A 21 -3.501 -9.167 -2.628 1.00 0.00 C ATOM 326 O CYS A 21 -3.760 -9.617 -3.744 1.00 0.00 O ATOM 327 CB CYS A 21 -2.981 -6.741 -2.971 1.00 0.00 C ATOM 328 SG CYS A 21 -3.110 -6.783 -4.787 1.00 0.00 S ATOM 0 H CYS A 21 -2.889 -7.200 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.919 -7.572 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.221 -5.736 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.947 -6.937 -2.688 1.00 0.00 H new ATOM 333 N GLY A 22 -2.880 -9.873 -1.687 1.00 0.00 N ATOM 334 CA GLY A 22 -2.465 -11.241 -1.935 1.00 0.00 C ATOM 335 C GLY A 22 -1.672 -11.821 -0.781 1.00 0.00 C ATOM 336 O GLY A 22 -1.828 -11.396 0.363 1.00 0.00 O ATOM 0 H GLY A 22 -2.657 -9.521 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.345 -11.858 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.861 -11.276 -2.842 1.00 0.00 H new ATOM 340 N ILE A 23 -0.818 -12.794 -1.083 1.00 0.00 N ATOM 341 CA ILE A 23 0.003 -13.434 -0.062 1.00 0.00 C ATOM 342 C ILE A 23 1.304 -12.664 0.145 1.00 0.00 C ATOM 343 O ILE A 23 1.631 -12.267 1.264 1.00 0.00 O ATOM 344 CB ILE A 23 0.330 -14.899 -0.428 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.948 -15.744 -0.472 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.322 -15.491 0.563 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.777 -15.535 -1.722 1.00 0.00 C ATOM 0 H ILE A 23 -0.677 -13.156 -2.026 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.575 -13.429 0.862 1.00 0.00 H new ATOM 0 HB ILE A 23 0.784 -14.908 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.678 -16.798 -0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.558 -15.509 0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.539 -16.523 0.288 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.244 -14.909 0.547 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.894 -15.465 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.664 -16.167 -1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.079 -14.490 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.186 -15.798 -2.599 1.00 0.00 H new ATOM 359 N ARG A 24 2.042 -12.458 -0.941 1.00 0.00 N ATOM 360 CA ARG A 24 3.305 -11.732 -0.881 1.00 0.00 C ATOM 361 C ARG A 24 3.102 -10.275 -1.277 1.00 0.00 C ATOM 362 O ARG A 24 4.064 -9.541 -1.505 1.00 0.00 O ATOM 363 CB ARG A 24 4.340 -12.390 -1.797 1.00 0.00 C ATOM 364 CG ARG A 24 3.943 -12.392 -3.264 1.00 0.00 C ATOM 365 CD ARG A 24 4.812 -13.341 -4.072 1.00 0.00 C ATOM 366 NE ARG A 24 4.703 -14.716 -3.592 1.00 0.00 N ATOM 367 CZ ARG A 24 5.136 -15.774 -4.273 1.00 0.00 C ATOM 368 NH1 ARG A 24 5.702 -15.618 -5.462 1.00 0.00 N ATOM 369 NH2 ARG A 24 5.002 -16.991 -3.762 1.00 0.00 N ATOM 0 H ARG A 24 1.787 -12.784 -1.873 1.00 0.00 H new ATOM 0 HA ARG A 24 3.674 -11.765 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.292 -11.870 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.499 -13.418 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.897 -12.684 -3.359 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.030 -11.383 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.520 -13.298 -5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.852 -13.018 -4.017 1.00 0.00 H new ATOM 0 HE ARG A 24 4.270 -14.874 -2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.807 -14.684 -5.858 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.032 -16.432 -5.980 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.567 -17.115 -2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.334 -17.802 -4.283 1.00 0.00 H new ATOM 383 N PHE A 25 1.840 -9.867 -1.357 1.00 0.00 N ATOM 384 CA PHE A 25 1.496 -8.499 -1.725 1.00 0.00 C ATOM 385 C PHE A 25 0.964 -7.731 -0.520 1.00 0.00 C ATOM 386 O PHE A 25 0.948 -8.243 0.600 1.00 0.00 O ATOM 387 CB PHE A 25 0.447 -8.497 -2.840 1.00 0.00 C ATOM 388 CG PHE A 25 0.880 -9.223 -4.082 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.789 -10.605 -4.164 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.374 -8.523 -5.171 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.182 -11.273 -5.309 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.770 -9.186 -6.318 1.00 0.00 C ATOM 393 CZ PHE A 25 1.673 -10.562 -6.386 1.00 0.00 C ATOM 0 H PHE A 25 1.036 -10.467 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 25 2.401 -8.007 -2.082 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.469 -8.953 -2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.207 -7.466 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.407 -11.166 -3.324 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.451 -7.447 -5.123 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.105 -12.349 -5.361 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.155 -8.629 -7.159 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.981 -11.082 -7.281 1.00 0.00 H new ATOM 403 N LEU A 26 0.531 -6.498 -0.762 1.00 0.00 N ATOM 404 CA LEU A 26 -0.008 -5.649 0.294 1.00 0.00 C ATOM 405 C LEU A 26 -0.771 -4.478 -0.305 1.00 0.00 C ATOM 406 O LEU A 26 -0.862 -4.349 -1.526 1.00 0.00 O ATOM 407 CB LEU A 26 1.113 -5.136 1.204 1.00 0.00 C ATOM 408 CG LEU A 26 2.149 -4.234 0.530 1.00 0.00 C ATOM 409 CD1 LEU A 26 2.913 -3.433 1.572 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.112 -5.055 -0.317 1.00 0.00 C ATOM 0 H LEU A 26 0.543 -6.063 -1.685 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.694 -6.247 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.663 -4.587 2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.629 -5.994 1.634 1.00 0.00 H new ATOM 0 HG LEU A 26 1.622 -3.541 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.646 -2.797 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.217 -2.813 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.425 -4.115 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.839 -4.393 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.632 -5.774 0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.555 -5.587 -1.088 1.00 0.00 H new ATOM 422 N TYR A 27 -1.319 -3.625 0.554 1.00 0.00 N ATOM 423 CA TYR A 27 -2.079 -2.480 0.085 1.00 0.00 C ATOM 424 C TYR A 27 -1.454 -1.169 0.541 1.00 0.00 C ATOM 425 O TYR A 27 -1.315 -0.913 1.736 1.00 0.00 O ATOM 426 CB TYR A 27 -3.525 -2.572 0.558 1.00 0.00 C ATOM 427 CG TYR A 27 -4.517 -2.281 -0.540 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.624 -3.127 -1.635 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.336 -1.162 -0.489 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.522 -2.867 -2.652 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.239 -0.895 -1.501 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.328 -1.749 -2.581 1.00 0.00 C ATOM 433 OH TYR A 27 -7.224 -1.486 -3.592 1.00 0.00 O ATOM 0 H TYR A 27 -1.250 -3.706 1.568 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.062 -2.494 -1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.710 -3.570 0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.680 -1.870 1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.995 -4.003 -1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.267 -0.490 0.354 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.593 -3.535 -3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.872 -0.022 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.715 -0.663 -3.388 1.00 0.00 H new ATOM 443 N CYS A 28 -1.089 -0.342 -0.430 1.00 0.00 N ATOM 444 CA CYS A 28 -0.475 0.949 -0.153 1.00 0.00 C ATOM 445 C CYS A 28 -1.448 2.081 -0.457 1.00 0.00 C ATOM 446 O CYS A 28 -2.479 1.868 -1.094 1.00 0.00 O ATOM 447 CB CYS A 28 0.795 1.108 -0.988 1.00 0.00 C ATOM 448 SG CYS A 28 1.691 2.669 -0.706 1.00 0.00 S ATOM 0 H CYS A 28 -1.209 -0.545 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.216 0.994 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.464 0.275 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.532 1.040 -2.044 1.00 0.00 H new ATOM 453 N CYS A 29 -1.118 3.282 0.004 1.00 0.00 N ATOM 454 CA CYS A 29 -1.967 4.444 -0.225 1.00 0.00 C ATOM 455 C CYS A 29 -1.180 5.738 -0.014 1.00 0.00 C ATOM 456 O CYS A 29 -1.105 6.248 1.104 1.00 0.00 O ATOM 457 CB CYS A 29 -3.178 4.401 0.710 1.00 0.00 C ATOM 458 SG CYS A 29 -4.676 5.176 0.024 1.00 0.00 S ATOM 0 H CYS A 29 -0.270 3.476 0.537 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.316 4.420 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.399 3.362 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.920 4.899 1.644 1.00 0.00 H new