USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.487 K(o=-0.49,f=0.031) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -1.51 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.603 3.007 0.120 1.00 0.00 N ATOM 59 CA TYR A 5 3.869 1.838 0.951 1.00 0.00 C ATOM 60 C TYR A 5 3.245 0.579 0.378 1.00 0.00 C ATOM 61 O TYR A 5 2.203 0.622 -0.274 1.00 0.00 O ATOM 62 CB TYR A 5 3.300 2.026 2.356 1.00 0.00 C ATOM 63 CG TYR A 5 4.152 2.837 3.299 1.00 0.00 C ATOM 64 CD1 TYR A 5 4.383 4.188 3.091 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.720 2.237 4.414 1.00 0.00 C ATOM 66 CE1 TYR A 5 5.159 4.922 3.965 1.00 0.00 C ATOM 67 CE2 TYR A 5 5.499 2.963 5.295 1.00 0.00 C ATOM 68 CZ TYR A 5 5.716 4.305 5.065 1.00 0.00 C ATOM 69 OH TYR A 5 6.487 5.033 5.940 1.00 0.00 O ATOM 0 HA TYR A 5 4.953 1.732 0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.324 2.505 2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.136 1.043 2.797 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.948 4.674 2.230 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.551 1.186 4.596 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.329 5.974 3.788 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.935 2.482 6.158 1.00 0.00 H new ATOM 0 HH TYR A 5 6.803 4.450 6.661 1.00 0.00 H new ATOM 79 N CYS A 6 3.872 -0.543 0.676 1.00 0.00 N ATOM 80 CA CYS A 6 3.374 -1.838 0.252 1.00 0.00 C ATOM 81 C CYS A 6 2.276 -2.290 1.199 1.00 0.00 C ATOM 82 O CYS A 6 2.397 -2.166 2.421 1.00 0.00 O ATOM 83 CB CYS A 6 4.489 -2.883 0.228 1.00 0.00 C ATOM 84 SG CYS A 6 5.728 -2.625 -1.079 1.00 0.00 S ATOM 0 H CYS A 6 4.736 -0.583 1.216 1.00 0.00 H new ATOM 0 HA CYS A 6 2.981 -1.738 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.992 -2.883 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.044 -3.870 0.101 1.00 0.00 H new ATOM 89 N ARG A 7 1.210 -2.804 0.636 1.00 0.00 N ATOM 90 CA ARG A 7 0.081 -3.277 1.411 1.00 0.00 C ATOM 91 C ARG A 7 -0.210 -4.718 1.054 1.00 0.00 C ATOM 92 O ARG A 7 -0.001 -5.139 -0.083 1.00 0.00 O ATOM 93 CB ARG A 7 -1.147 -2.416 1.153 1.00 0.00 C ATOM 94 CG ARG A 7 -0.966 -0.965 1.551 1.00 0.00 C ATOM 95 CD ARG A 7 -1.104 -0.787 3.051 1.00 0.00 C ATOM 96 NE ARG A 7 -0.725 0.555 3.475 1.00 0.00 N ATOM 97 CZ ARG A 7 0.473 0.878 3.947 1.00 0.00 C ATOM 98 NH1 ARG A 7 1.410 -0.054 4.103 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.741 2.140 4.248 1.00 0.00 N ATOM 0 H ARG A 7 1.097 -2.908 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 7 0.329 -3.209 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.398 -2.465 0.093 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.993 -2.831 1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.015 -0.617 1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.706 -0.350 1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.134 -0.984 3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.480 -1.520 3.563 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.425 1.293 3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.210 -1.024 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.328 0.202 4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.028 2.858 4.117 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.660 2.394 4.611 1.00 0.00 H new ATOM 113 N LYS A 8 -0.669 -5.471 2.028 1.00 0.00 N ATOM 114 CA LYS A 8 -0.969 -6.874 1.820 1.00 0.00 C ATOM 115 C LYS A 8 -2.422 -7.060 1.407 1.00 0.00 C ATOM 116 O LYS A 8 -3.340 -6.706 2.151 1.00 0.00 O ATOM 117 CB LYS A 8 -0.684 -7.672 3.098 1.00 0.00 C ATOM 118 CG LYS A 8 0.651 -7.336 3.741 1.00 0.00 C ATOM 119 CD LYS A 8 0.857 -8.086 5.051 1.00 0.00 C ATOM 120 CE LYS A 8 0.946 -9.589 4.831 1.00 0.00 C ATOM 121 NZ LYS A 8 1.204 -10.320 6.104 1.00 0.00 N ATOM 0 H LYS A 8 -0.844 -5.136 2.976 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.330 -7.244 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.481 -7.486 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.707 -8.736 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.458 -7.582 3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.705 -6.263 3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.769 -7.734 5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.033 -7.866 5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.017 -9.947 4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.743 -9.806 4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.258 -11.341 5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.103 -9.996 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.431 -10.134 6.774 1.00 0.00 H new ATOM 135 N GLY A 9 -2.623 -7.627 0.228 1.00 0.00 N ATOM 136 CA GLY A 9 -3.963 -7.876 -0.272 1.00 0.00 C ATOM 137 C GLY A 9 -4.677 -6.639 -0.782 1.00 0.00 C ATOM 138 O GLY A 9 -5.310 -6.680 -1.834 1.00 0.00 O ATOM 0 H GLY A 9 -1.875 -7.923 -0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.908 -8.608 -1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.558 -8.323 0.524 1.00 0.00 H new ATOM 142 N HIS A 10 -4.598 -5.547 -0.035 1.00 0.00 N ATOM 143 CA HIS A 10 -5.265 -4.305 -0.425 1.00 0.00 C ATOM 144 C HIS A 10 -4.795 -3.120 0.406 1.00 0.00 C ATOM 145 O HIS A 10 -4.299 -3.281 1.522 1.00 0.00 O ATOM 146 CB HIS A 10 -6.795 -4.442 -0.318 1.00 0.00 C ATOM 147 CG HIS A 10 -7.307 -4.901 1.023 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.623 -5.256 1.239 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.684 -5.055 2.220 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.785 -5.606 2.502 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.624 -5.493 3.117 1.00 0.00 N ATOM 0 H HIS A 10 -4.081 -5.492 0.843 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.996 -4.117 -1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.247 -3.478 -0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.135 -5.145 -1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.641 -4.867 2.427 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.711 -5.930 2.954 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.453 -5.698 4.101 1.00 0.00 H new ATOM 160 N CYS A 11 -4.964 -1.939 -0.160 1.00 0.00 N ATOM 161 CA CYS A 11 -4.579 -0.692 0.488 1.00 0.00 C ATOM 162 C CYS A 11 -5.628 -0.266 1.507 1.00 0.00 C ATOM 163 O CYS A 11 -6.757 -0.769 1.495 1.00 0.00 O ATOM 164 CB CYS A 11 -4.431 0.410 -0.561 1.00 0.00 C ATOM 165 SG CYS A 11 -3.684 -0.151 -2.125 1.00 0.00 S ATOM 0 H CYS A 11 -5.374 -1.814 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.630 -0.852 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.414 0.832 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.821 1.213 -0.146 1.00 0.00 H new ATOM 170 N LYS A 12 -5.272 0.682 2.364 1.00 0.00 N ATOM 171 CA LYS A 12 -6.204 1.195 3.353 1.00 0.00 C ATOM 172 C LYS A 12 -7.125 2.217 2.696 1.00 0.00 C ATOM 173 O LYS A 12 -6.838 2.689 1.592 1.00 0.00 O ATOM 174 CB LYS A 12 -5.467 1.837 4.530 1.00 0.00 C ATOM 175 CG LYS A 12 -4.604 0.869 5.324 1.00 0.00 C ATOM 176 CD LYS A 12 -3.908 1.569 6.483 1.00 0.00 C ATOM 177 CE LYS A 12 -3.025 2.705 5.991 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.369 3.437 7.107 1.00 0.00 N ATOM 0 H LYS A 12 -4.346 1.109 2.392 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.791 0.362 3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.838 2.644 4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.198 2.289 5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.222 0.057 5.706 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.859 0.420 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.654 1.959 7.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.304 0.849 7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.261 2.305 5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.626 3.402 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.778 4.201 6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.096 3.842 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.774 2.780 7.651 1.00 0.00 H new ATOM 192 N ARG A 13 -8.219 2.557 3.377 1.00 0.00 N ATOM 193 CA ARG A 13 -9.188 3.533 2.868 1.00 0.00 C ATOM 194 C ARG A 13 -8.582 4.935 2.795 1.00 0.00 C ATOM 195 O ARG A 13 -8.928 5.815 3.578 1.00 0.00 O ATOM 196 CB ARG A 13 -10.449 3.555 3.742 1.00 0.00 C ATOM 197 CG ARG A 13 -11.479 2.491 3.384 1.00 0.00 C ATOM 198 CD ARG A 13 -10.972 1.081 3.655 1.00 0.00 C ATOM 199 NE ARG A 13 -11.982 0.063 3.344 1.00 0.00 N ATOM 200 CZ ARG A 13 -12.391 -0.245 2.109 1.00 0.00 C ATOM 201 NH1 ARG A 13 -11.823 0.325 1.048 1.00 0.00 N ATOM 202 NH2 ARG A 13 -13.359 -1.139 1.935 1.00 0.00 N ATOM 0 H ARG A 13 -8.459 2.169 4.289 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.461 3.224 1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.157 3.425 4.784 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.915 4.537 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.390 2.663 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.743 2.584 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.077 0.897 3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.682 0.995 4.702 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.401 -0.444 4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.070 1.002 1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.141 0.085 0.109 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.789 -1.589 2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.672 -1.375 0.993 1.00 0.00 H new ATOM 216 N GLY A 14 -7.664 5.117 1.862 1.00 0.00 N ATOM 217 CA GLY A 14 -7.001 6.387 1.693 1.00 0.00 C ATOM 218 C GLY A 14 -5.816 6.276 0.759 1.00 0.00 C ATOM 219 O GLY A 14 -5.420 7.251 0.119 1.00 0.00 O ATOM 0 H GLY A 14 -7.363 4.393 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.708 7.118 1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.667 6.756 2.663 1.00 0.00 H new ATOM 223 N GLU A 15 -5.240 5.080 0.680 1.00 0.00 N ATOM 224 CA GLU A 15 -4.095 4.851 -0.175 1.00 0.00 C ATOM 225 C GLU A 15 -4.535 4.269 -1.504 1.00 0.00 C ATOM 226 O GLU A 15 -5.208 3.242 -1.554 1.00 0.00 O ATOM 227 CB GLU A 15 -3.115 3.919 0.531 1.00 0.00 C ATOM 228 CG GLU A 15 -2.706 4.455 1.886 1.00 0.00 C ATOM 229 CD GLU A 15 -2.200 3.381 2.826 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.777 2.273 2.840 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.251 3.652 3.592 1.00 0.00 O ATOM 0 H GLU A 15 -5.552 4.260 1.200 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.597 5.800 -0.376 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.571 2.936 0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.229 3.786 -0.090 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.928 5.207 1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.559 4.956 2.343 1.00 0.00 H new ATOM 238 N ARG A 16 -4.160 4.934 -2.579 1.00 0.00 N ATOM 239 CA ARG A 16 -4.524 4.464 -3.910 1.00 0.00 C ATOM 240 C ARG A 16 -3.420 3.600 -4.500 1.00 0.00 C ATOM 241 O ARG A 16 -2.238 3.924 -4.382 1.00 0.00 O ATOM 242 CB ARG A 16 -4.848 5.627 -4.846 1.00 0.00 C ATOM 243 CG ARG A 16 -6.242 6.199 -4.637 1.00 0.00 C ATOM 244 CD ARG A 16 -7.310 5.119 -4.750 1.00 0.00 C ATOM 245 NE ARG A 16 -8.667 5.662 -4.635 1.00 0.00 N ATOM 246 CZ ARG A 16 -9.296 6.331 -5.605 1.00 0.00 C ATOM 247 NH1 ARG A 16 -8.721 6.487 -6.796 1.00 0.00 N ATOM 248 NH2 ARG A 16 -10.511 6.828 -5.391 1.00 0.00 N ATOM 0 H ARG A 16 -3.609 5.793 -2.563 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.423 3.857 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.113 6.418 -4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.752 5.291 -5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.300 6.669 -3.655 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.431 6.978 -5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.206 4.607 -5.707 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.153 4.373 -3.971 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.164 5.519 -3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.796 6.095 -6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.206 6.999 -7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.963 6.698 -4.486 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.991 7.339 -6.132 1.00 0.00 H new ATOM 262 N VAL A 17 -3.819 2.499 -5.123 1.00 0.00 N ATOM 263 CA VAL A 17 -2.876 1.570 -5.732 1.00 0.00 C ATOM 264 C VAL A 17 -2.082 2.247 -6.838 1.00 0.00 C ATOM 265 O VAL A 17 -2.648 2.819 -7.769 1.00 0.00 O ATOM 266 CB VAL A 17 -3.594 0.337 -6.328 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.589 -0.728 -6.739 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.611 -0.230 -5.350 1.00 0.00 C ATOM 0 H VAL A 17 -4.797 2.226 -5.220 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.203 1.244 -4.939 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.131 0.661 -7.220 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.117 -1.586 -7.155 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.912 -0.319 -7.489 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.016 -1.043 -5.867 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.101 -1.096 -5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.105 -0.531 -4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.357 0.530 -5.120 1.00 0.00 H new ATOM 278 N ARG A 18 -0.770 2.165 -6.728 1.00 0.00 N ATOM 279 CA ARG A 18 0.121 2.745 -7.714 1.00 0.00 C ATOM 280 C ARG A 18 0.763 1.634 -8.527 1.00 0.00 C ATOM 281 O ARG A 18 1.082 1.810 -9.704 1.00 0.00 O ATOM 282 CB ARG A 18 1.185 3.612 -7.029 1.00 0.00 C ATOM 283 CG ARG A 18 2.103 4.354 -7.993 1.00 0.00 C ATOM 284 CD ARG A 18 3.351 3.547 -8.325 1.00 0.00 C ATOM 285 NE ARG A 18 4.150 4.171 -9.382 1.00 0.00 N ATOM 286 CZ ARG A 18 3.806 4.189 -10.674 1.00 0.00 C ATOM 287 NH1 ARG A 18 2.719 3.546 -11.092 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.568 4.834 -11.552 1.00 0.00 N ATOM 0 H ARG A 18 -0.294 1.697 -5.957 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.449 3.388 -8.385 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.687 4.339 -6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.792 2.979 -6.382 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.560 4.577 -8.912 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.394 5.309 -7.555 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.960 3.438 -7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.060 2.544 -8.636 1.00 0.00 H new ATOM 0 HE ARG A 18 5.026 4.621 -9.115 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.141 3.034 -10.425 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.463 3.565 -12.079 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.412 5.313 -11.239 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.308 4.850 -12.538 1.00 0.00 H new ATOM 302 N GLY A 19 0.949 0.489 -7.887 1.00 0.00 N ATOM 303 CA GLY A 19 1.548 -0.642 -8.561 1.00 0.00 C ATOM 304 C GLY A 19 1.546 -1.890 -7.706 1.00 0.00 C ATOM 305 O GLY A 19 0.792 -1.989 -6.740 1.00 0.00 O ATOM 0 H GLY A 19 0.695 0.324 -6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.007 -0.838 -9.487 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.573 -0.396 -8.837 1.00 0.00 H new ATOM 309 N THR A 20 2.391 -2.840 -8.061 1.00 0.00 N ATOM 310 CA THR A 20 2.496 -4.093 -7.335 1.00 0.00 C ATOM 311 C THR A 20 3.830 -4.192 -6.605 1.00 0.00 C ATOM 312 O THR A 20 4.857 -3.755 -7.120 1.00 0.00 O ATOM 313 CB THR A 20 2.350 -5.289 -8.293 1.00 0.00 C ATOM 314 OG1 THR A 20 3.171 -5.082 -9.452 1.00 0.00 O ATOM 315 CG2 THR A 20 0.903 -5.478 -8.717 1.00 0.00 C ATOM 0 H THR A 20 3.023 -2.766 -8.859 1.00 0.00 H new ATOM 0 HA THR A 20 1.689 -4.117 -6.602 1.00 0.00 H new ATOM 0 HB THR A 20 2.672 -6.189 -7.769 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.078 -5.845 -10.059 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.830 -6.330 -9.393 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.287 -5.660 -7.837 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.553 -4.580 -9.226 1.00 0.00 H new ATOM 323 N CYS A 21 3.811 -4.774 -5.416 1.00 0.00 N ATOM 324 CA CYS A 21 5.023 -4.942 -4.628 1.00 0.00 C ATOM 325 C CYS A 21 5.560 -6.351 -4.785 1.00 0.00 C ATOM 326 O CYS A 21 6.767 -6.579 -4.810 1.00 0.00 O ATOM 327 CB CYS A 21 4.752 -4.633 -3.157 1.00 0.00 C ATOM 328 SG CYS A 21 4.654 -2.852 -2.787 1.00 0.00 S ATOM 0 H CYS A 21 2.967 -5.139 -4.974 1.00 0.00 H new ATOM 0 HA CYS A 21 5.774 -4.241 -4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.816 -5.108 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.541 -5.078 -2.550 1.00 0.00 H new ATOM 333 N GLY A 22 4.645 -7.294 -4.893 1.00 0.00 N ATOM 334 CA GLY A 22 5.015 -8.676 -5.052 1.00 0.00 C ATOM 335 C GLY A 22 3.810 -9.576 -4.941 1.00 0.00 C ATOM 336 O GLY A 22 2.676 -9.114 -5.097 1.00 0.00 O ATOM 0 H GLY A 22 3.640 -7.122 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.492 -8.819 -6.022 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.748 -8.949 -4.293 1.00 0.00 H new ATOM 340 N ILE A 23 4.044 -10.845 -4.659 1.00 0.00 N ATOM 341 CA ILE A 23 2.957 -11.798 -4.518 1.00 0.00 C ATOM 342 C ILE A 23 2.088 -11.422 -3.325 1.00 0.00 C ATOM 343 O ILE A 23 2.511 -11.556 -2.179 1.00 0.00 O ATOM 344 CB ILE A 23 3.470 -13.254 -4.348 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.257 -13.714 -5.583 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.308 -14.206 -4.087 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.691 -13.224 -5.628 1.00 0.00 C ATOM 0 H ILE A 23 4.975 -11.239 -4.523 1.00 0.00 H new ATOM 0 HA ILE A 23 2.371 -11.758 -5.436 1.00 0.00 H new ATOM 0 HB ILE A 23 4.141 -13.270 -3.489 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.257 -14.804 -5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.739 -13.369 -6.478 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.688 -15.221 -3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.790 -13.906 -3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.614 -14.172 -4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.174 -13.594 -6.532 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.703 -12.134 -5.631 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.228 -13.591 -4.753 1.00 0.00 H new ATOM 359 N ARG A 24 0.877 -10.948 -3.623 1.00 0.00 N ATOM 360 CA ARG A 24 -0.101 -10.531 -2.613 1.00 0.00 C ATOM 361 C ARG A 24 0.243 -9.181 -1.980 1.00 0.00 C ATOM 362 O ARG A 24 -0.312 -8.832 -0.936 1.00 0.00 O ATOM 363 CB ARG A 24 -0.251 -11.596 -1.516 1.00 0.00 C ATOM 364 CG ARG A 24 -0.947 -12.862 -1.988 1.00 0.00 C ATOM 365 CD ARG A 24 -1.182 -13.837 -0.844 1.00 0.00 C ATOM 366 NE ARG A 24 -2.202 -13.357 0.095 1.00 0.00 N ATOM 367 CZ ARG A 24 -3.511 -13.294 -0.178 1.00 0.00 C ATOM 368 NH1 ARG A 24 -3.976 -13.734 -1.345 1.00 0.00 N ATOM 369 NH2 ARG A 24 -4.356 -12.808 0.726 1.00 0.00 N ATOM 0 H ARG A 24 0.543 -10.841 -4.581 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.050 -10.417 -3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.737 -11.855 -1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.812 -11.172 -0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.901 -12.603 -2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.344 -13.343 -2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.489 -14.802 -1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.246 -13.999 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.893 -13.051 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.334 -14.122 -2.036 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.974 -13.684 -1.548 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.007 -12.483 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.353 -12.760 0.518 1.00 0.00 H new ATOM 383 N PHE A 25 1.129 -8.403 -2.606 1.00 0.00 N ATOM 384 CA PHE A 25 1.478 -7.099 -2.067 1.00 0.00 C ATOM 385 C PHE A 25 1.329 -6.040 -3.137 1.00 0.00 C ATOM 386 O PHE A 25 1.791 -6.207 -4.267 1.00 0.00 O ATOM 387 CB PHE A 25 2.900 -7.081 -1.496 1.00 0.00 C ATOM 388 CG PHE A 25 3.059 -7.920 -0.257 1.00 0.00 C ATOM 389 CD1 PHE A 25 2.931 -9.295 -0.315 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.307 -7.327 0.968 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.041 -10.067 0.820 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.427 -8.096 2.109 1.00 0.00 C ATOM 393 CZ PHE A 25 3.288 -9.469 2.034 1.00 0.00 C ATOM 0 H PHE A 25 1.607 -8.653 -3.472 1.00 0.00 H new ATOM 0 HA PHE A 25 0.793 -6.884 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.594 -7.437 -2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.178 -6.052 -1.267 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.742 -9.771 -1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.408 -6.254 1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.934 -11.140 0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.629 -7.625 3.059 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.373 -10.071 2.927 1.00 0.00 H new ATOM 403 N LEU A 26 0.672 -4.960 -2.774 1.00 0.00 N ATOM 404 CA LEU A 26 0.432 -3.858 -3.693 1.00 0.00 C ATOM 405 C LEU A 26 1.096 -2.589 -3.193 1.00 0.00 C ATOM 406 O LEU A 26 1.074 -2.295 -2.003 1.00 0.00 O ATOM 407 CB LEU A 26 -1.070 -3.613 -3.858 1.00 0.00 C ATOM 408 CG LEU A 26 -1.887 -4.818 -4.330 1.00 0.00 C ATOM 409 CD1 LEU A 26 -3.370 -4.484 -4.334 1.00 0.00 C ATOM 410 CD2 LEU A 26 -1.438 -5.260 -5.715 1.00 0.00 C ATOM 0 H LEU A 26 0.289 -4.817 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 26 0.860 -4.128 -4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.472 -3.275 -2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.212 -2.799 -4.569 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.719 -5.641 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.937 -5.351 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.685 -4.215 -3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.552 -3.646 -5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.031 -6.118 -6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.577 -4.441 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.385 -5.538 -5.684 1.00 0.00 H new ATOM 422 N TYR A 27 1.665 -1.830 -4.106 1.00 0.00 N ATOM 423 CA TYR A 27 2.310 -0.578 -3.761 1.00 0.00 C ATOM 424 C TYR A 27 1.264 0.518 -3.830 1.00 0.00 C ATOM 425 O TYR A 27 0.798 0.873 -4.916 1.00 0.00 O ATOM 426 CB TYR A 27 3.455 -0.297 -4.730 1.00 0.00 C ATOM 427 CG TYR A 27 4.494 0.678 -4.218 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.984 0.586 -2.922 1.00 0.00 C ATOM 429 CD2 TYR A 27 4.998 1.679 -5.040 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.944 1.463 -2.458 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.960 2.558 -4.584 1.00 0.00 C ATOM 432 CZ TYR A 27 6.431 2.446 -3.293 1.00 0.00 C ATOM 433 OH TYR A 27 7.385 3.324 -2.834 1.00 0.00 O ATOM 0 H TYR A 27 1.694 -2.059 -5.099 1.00 0.00 H new ATOM 0 HA TYR A 27 2.730 -0.625 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.948 -1.239 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.039 0.092 -5.659 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.608 -0.185 -2.266 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.631 1.771 -6.052 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.312 1.379 -1.446 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.342 3.330 -5.236 1.00 0.00 H new ATOM 0 HH TYR A 27 7.621 3.953 -3.547 1.00 0.00 H new ATOM 443 N CYS A 28 0.867 1.009 -2.676 1.00 0.00 N ATOM 444 CA CYS A 28 -0.166 2.029 -2.597 1.00 0.00 C ATOM 445 C CYS A 28 0.392 3.368 -2.146 1.00 0.00 C ATOM 446 O CYS A 28 1.234 3.439 -1.251 1.00 0.00 O ATOM 447 CB CYS A 28 -1.268 1.592 -1.633 1.00 0.00 C ATOM 448 SG CYS A 28 -1.696 -0.173 -1.742 1.00 0.00 S ATOM 0 H CYS A 28 1.244 0.719 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.575 2.151 -3.600 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.954 1.816 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.162 2.184 -1.828 1.00 0.00 H new ATOM 453 N CYS A 29 -0.105 4.426 -2.756 1.00 0.00 N ATOM 454 CA CYS A 29 0.307 5.772 -2.410 1.00 0.00 C ATOM 455 C CYS A 29 -0.877 6.524 -1.821 1.00 0.00 C ATOM 456 O CYS A 29 -1.917 6.669 -2.476 1.00 0.00 O ATOM 457 CB CYS A 29 0.828 6.511 -3.643 1.00 0.00 C ATOM 458 SG CYS A 29 2.097 5.605 -4.583 1.00 0.00 S ATOM 0 H CYS A 29 -0.801 4.378 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 29 1.112 5.717 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.012 6.727 -4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.241 7.470 -3.329 1.00 0.00 H new ATOM 0 HG CYS A 29 2.469 6.315 -5.606 1.00 0.00 H new ATOM 463 N PRO A 30 -0.746 7.012 -0.580 1.00 0.00 N ATOM 464 CA PRO A 30 -1.812 7.758 0.099 1.00 0.00 C ATOM 465 C PRO A 30 -2.263 8.956 -0.722 1.00 0.00 C ATOM 466 O PRO A 30 -1.483 9.524 -1.488 1.00 0.00 O ATOM 467 CB PRO A 30 -1.157 8.208 1.405 1.00 0.00 C ATOM 468 CG PRO A 30 -0.075 7.212 1.631 1.00 0.00 C ATOM 469 CD PRO A 30 0.451 6.879 0.266 1.00 0.00 C ATOM 0 HA PRO A 30 -2.709 7.158 0.254 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.757 9.219 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.872 8.214 2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.711 7.622 2.265 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.458 6.323 2.132 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.243 7.562 -0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.866 5.872 0.226 1.00 0.00 H new