USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -94:sc= 0.193 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-5.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot -130:sc= -3.09! USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -5.971 5.202 -3.928 1.00 0.00 N ATOM 18 CA CYS A 2 -4.872 4.281 -3.518 1.00 0.00 C ATOM 19 C CYS A 2 -4.697 4.300 -2.001 1.00 0.00 C ATOM 20 O CYS A 2 -5.491 4.869 -1.277 1.00 0.00 O ATOM 21 CB CYS A 2 -3.618 4.827 -4.197 1.00 0.00 C ATOM 22 SG CYS A 2 -3.425 6.579 -3.792 1.00 0.00 S ATOM 0 HA CYS A 2 -5.080 3.250 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.742 4.268 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.691 4.699 -5.277 1.00 0.00 H new ATOM 27 N ARG A 3 -3.654 3.687 -1.518 1.00 0.00 N ATOM 28 CA ARG A 3 -3.408 3.669 -0.050 1.00 0.00 C ATOM 29 C ARG A 3 -1.995 4.176 0.241 1.00 0.00 C ATOM 30 O ARG A 3 -1.131 4.152 -0.614 1.00 0.00 O ATOM 31 CB ARG A 3 -3.547 2.202 0.362 1.00 0.00 C ATOM 32 CG ARG A 3 -4.838 2.016 1.159 1.00 0.00 C ATOM 33 CD ARG A 3 -5.295 0.560 1.058 1.00 0.00 C ATOM 34 NE ARG A 3 -6.766 0.633 0.842 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.420 -0.421 0.436 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.905 -1.263 1.308 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.587 -0.633 -0.840 1.00 0.00 N ATOM 0 H ARG A 3 -2.958 3.196 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.102 4.308 0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.558 1.564 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.689 1.899 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.676 2.286 2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.613 2.679 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.800 0.047 0.233 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.056 0.007 1.967 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.263 1.507 1.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.773 -1.097 2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.416 -2.087 0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.207 0.025 -1.520 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.098 -1.457 -1.158 1.00 0.00 H new ATOM 51 N TYR A 4 -1.751 4.636 1.434 1.00 0.00 N ATOM 52 CA TYR A 4 -0.390 5.144 1.766 1.00 0.00 C ATOM 53 C TYR A 4 0.475 4.020 2.333 1.00 0.00 C ATOM 54 O TYR A 4 0.231 2.852 2.106 1.00 0.00 O ATOM 55 CB TYR A 4 -0.613 6.232 2.817 1.00 0.00 C ATOM 56 CG TYR A 4 -1.756 7.122 2.391 1.00 0.00 C ATOM 57 CD1 TYR A 4 -1.850 7.553 1.062 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.723 7.517 3.324 1.00 0.00 C ATOM 59 CE1 TYR A 4 -2.910 8.378 0.666 1.00 0.00 C ATOM 60 CE2 TYR A 4 -3.782 8.342 2.928 1.00 0.00 C ATOM 61 CZ TYR A 4 -3.876 8.772 1.599 1.00 0.00 C ATOM 62 OH TYR A 4 -4.920 9.586 1.210 1.00 0.00 O ATOM 0 H TYR A 4 -2.431 4.683 2.193 1.00 0.00 H new ATOM 0 HA TYR A 4 0.128 5.528 0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.833 5.778 3.783 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.294 6.823 2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.105 7.249 0.342 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.651 7.185 4.349 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.982 8.710 -0.359 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.527 8.647 3.648 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.501 9.764 1.979 1.00 0.00 H new ATOM 72 N LEU A 5 1.495 4.377 3.054 1.00 0.00 N ATOM 73 CA LEU A 5 2.410 3.352 3.634 1.00 0.00 C ATOM 74 C LEU A 5 1.639 2.276 4.395 1.00 0.00 C ATOM 75 O LEU A 5 0.576 2.511 4.934 1.00 0.00 O ATOM 76 CB LEU A 5 3.306 4.121 4.604 1.00 0.00 C ATOM 77 CG LEU A 5 4.105 5.179 3.848 1.00 0.00 C ATOM 78 CD1 LEU A 5 3.627 6.572 4.265 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.590 5.026 4.185 1.00 0.00 C ATOM 0 H LEU A 5 1.740 5.343 3.271 1.00 0.00 H new ATOM 0 HA LEU A 5 2.970 2.841 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.699 4.594 5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.984 3.433 5.109 1.00 0.00 H new ATOM 0 HG LEU A 5 3.959 5.052 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.197 7.329 3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.568 6.679 4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.775 6.702 5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.165 5.780 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.735 5.156 5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.929 4.033 3.891 1.00 0.00 H new ATOM 91 N PHE A 6 2.197 1.099 4.465 1.00 0.00 N ATOM 92 CA PHE A 6 1.542 -0.007 5.215 1.00 0.00 C ATOM 93 C PHE A 6 0.063 -0.123 4.839 1.00 0.00 C ATOM 94 O PHE A 6 -0.767 -0.480 5.650 1.00 0.00 O ATOM 95 CB PHE A 6 1.715 0.378 6.684 1.00 0.00 C ATOM 96 CG PHE A 6 3.146 0.811 6.905 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.193 -0.058 6.576 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.428 2.084 7.417 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.521 0.342 6.760 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.757 2.486 7.599 1.00 0.00 C ATOM 101 CZ PHE A 6 5.803 1.614 7.270 1.00 0.00 C ATOM 0 H PHE A 6 3.087 0.855 4.030 1.00 0.00 H new ATOM 0 HA PHE A 6 1.979 -0.980 4.991 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.031 1.185 6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.472 -0.468 7.328 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.975 -1.039 6.180 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.621 2.755 7.671 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.328 -0.331 6.509 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.975 3.468 7.993 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.828 1.924 7.410 1.00 0.00 H new ATOM 111 N GLY A 7 -0.270 0.166 3.611 1.00 0.00 N ATOM 112 CA GLY A 7 -1.695 0.058 3.184 1.00 0.00 C ATOM 113 C GLY A 7 -1.998 -1.392 2.789 1.00 0.00 C ATOM 114 O GLY A 7 -1.390 -1.938 1.890 1.00 0.00 O ATOM 0 H GLY A 7 0.380 0.471 2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.354 0.371 3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.886 0.724 2.342 1.00 0.00 H new ATOM 118 N GLY A 8 -2.931 -2.021 3.456 1.00 0.00 N ATOM 119 CA GLY A 8 -3.272 -3.437 3.120 1.00 0.00 C ATOM 120 C GLY A 8 -3.323 -3.604 1.600 1.00 0.00 C ATOM 121 O GLY A 8 -4.256 -3.176 0.950 1.00 0.00 O ATOM 0 H GLY A 8 -3.472 -1.615 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.529 -4.112 3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.234 -3.704 3.558 1.00 0.00 H new ATOM 125 N CYS A 9 -2.314 -4.200 1.026 1.00 0.00 N ATOM 126 CA CYS A 9 -2.291 -4.368 -0.451 1.00 0.00 C ATOM 127 C CYS A 9 -1.911 -5.786 -0.860 1.00 0.00 C ATOM 128 O CYS A 9 -1.292 -6.527 -0.123 1.00 0.00 O ATOM 129 CB CYS A 9 -1.222 -3.390 -0.903 1.00 0.00 C ATOM 130 SG CYS A 9 0.421 -4.022 -0.470 1.00 0.00 S ATOM 0 H CYS A 9 -1.504 -4.578 1.518 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.269 -4.188 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.289 -3.237 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.383 -2.420 -0.433 1.00 0.00 H new ATOM 135 N LYS A 10 -2.260 -6.140 -2.058 1.00 0.00 N ATOM 136 CA LYS A 10 -1.913 -7.481 -2.587 1.00 0.00 C ATOM 137 C LYS A 10 -1.075 -7.302 -3.854 1.00 0.00 C ATOM 138 O LYS A 10 -0.614 -8.255 -4.449 1.00 0.00 O ATOM 139 CB LYS A 10 -3.252 -8.145 -2.912 1.00 0.00 C ATOM 140 CG LYS A 10 -3.046 -9.652 -3.074 1.00 0.00 C ATOM 141 CD LYS A 10 -4.403 -10.339 -3.229 1.00 0.00 C ATOM 142 CE LYS A 10 -4.255 -11.835 -2.943 1.00 0.00 C ATOM 143 NZ LYS A 10 -5.594 -12.266 -2.450 1.00 0.00 N ATOM 0 H LYS A 10 -2.780 -5.547 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.337 -8.084 -1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.970 -7.949 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.667 -7.723 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.423 -9.853 -3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.520 -10.053 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.126 -9.897 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.786 -10.187 -4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.970 -12.383 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.481 -12.020 -2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.573 -13.283 -2.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.836 -11.733 -1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.309 -12.084 -3.183 1.00 0.00 H new ATOM 157 N THR A 11 -0.879 -6.075 -4.268 1.00 0.00 N ATOM 158 CA THR A 11 -0.069 -5.819 -5.497 1.00 0.00 C ATOM 159 C THR A 11 0.464 -4.383 -5.494 1.00 0.00 C ATOM 160 O THR A 11 -0.009 -3.535 -4.763 1.00 0.00 O ATOM 161 CB THR A 11 -1.037 -6.030 -6.662 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.330 -5.572 -6.291 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.100 -7.516 -7.017 1.00 0.00 C ATOM 0 H THR A 11 -1.245 -5.241 -3.808 1.00 0.00 H new ATOM 0 HA THR A 11 0.797 -6.477 -5.563 1.00 0.00 H new ATOM 0 HB THR A 11 -0.688 -5.469 -7.529 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.951 -5.705 -7.037 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.791 -7.663 -7.847 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.108 -7.864 -7.304 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.447 -8.082 -6.153 1.00 0.00 H new ATOM 171 N THR A 12 1.448 -4.105 -6.309 1.00 0.00 N ATOM 172 CA THR A 12 2.018 -2.725 -6.358 1.00 0.00 C ATOM 173 C THR A 12 0.984 -1.737 -6.906 1.00 0.00 C ATOM 174 O THR A 12 0.973 -0.574 -6.554 1.00 0.00 O ATOM 175 CB THR A 12 3.216 -2.825 -7.306 1.00 0.00 C ATOM 176 OG1 THR A 12 3.112 -4.015 -8.075 1.00 0.00 O ATOM 177 CG2 THR A 12 4.513 -2.848 -6.496 1.00 0.00 C ATOM 0 H THR A 12 1.882 -4.775 -6.944 1.00 0.00 H new ATOM 0 HA THR A 12 2.305 -2.365 -5.370 1.00 0.00 H new ATOM 0 HB THR A 12 3.224 -1.962 -7.972 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.617 -4.732 -7.638 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.364 -2.919 -7.174 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.592 -1.933 -5.909 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.509 -3.709 -5.827 1.00 0.00 H new ATOM 185 N ALA A 13 0.116 -2.192 -7.769 1.00 0.00 N ATOM 186 CA ALA A 13 -0.915 -1.279 -8.344 1.00 0.00 C ATOM 187 C ALA A 13 -1.988 -0.952 -7.300 1.00 0.00 C ATOM 188 O ALA A 13 -2.943 -0.256 -7.580 1.00 0.00 O ATOM 189 CB ALA A 13 -1.523 -2.059 -9.509 1.00 0.00 C ATOM 0 H ALA A 13 0.076 -3.156 -8.101 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.489 -0.328 -8.662 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.294 -1.455 -9.988 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.744 -2.296 -10.234 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.965 -2.983 -9.137 1.00 0.00 H new ATOM 195 N ASP A 14 -1.844 -1.452 -6.104 1.00 0.00 N ATOM 196 CA ASP A 14 -2.862 -1.170 -5.055 1.00 0.00 C ATOM 197 C ASP A 14 -2.418 -0.001 -4.170 1.00 0.00 C ATOM 198 O ASP A 14 -3.116 0.390 -3.257 1.00 0.00 O ATOM 199 CB ASP A 14 -2.948 -2.457 -4.234 1.00 0.00 C ATOM 200 CG ASP A 14 -4.372 -3.013 -4.306 1.00 0.00 C ATOM 201 OD1 ASP A 14 -5.227 -2.490 -3.610 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.583 -3.951 -5.056 1.00 0.00 O ATOM 0 H ASP A 14 -1.067 -2.043 -5.809 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.824 -0.889 -5.485 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.239 -3.192 -4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.675 -2.259 -3.197 1.00 0.00 H new ATOM 207 N CYS A 15 -1.266 0.560 -4.425 1.00 0.00 N ATOM 208 CA CYS A 15 -0.806 1.702 -3.577 1.00 0.00 C ATOM 209 C CYS A 15 -0.903 3.008 -4.354 1.00 0.00 C ATOM 210 O CYS A 15 -1.297 3.040 -5.503 1.00 0.00 O ATOM 211 CB CYS A 15 0.668 1.446 -3.229 1.00 0.00 C ATOM 212 SG CYS A 15 1.031 -0.327 -3.177 1.00 0.00 S ATOM 0 H CYS A 15 -0.630 0.283 -5.173 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.424 1.779 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.308 1.929 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.900 1.896 -2.263 1.00 0.00 H new ATOM 217 N CYS A 16 -0.522 4.086 -3.732 1.00 0.00 N ATOM 218 CA CYS A 16 -0.561 5.406 -4.419 1.00 0.00 C ATOM 219 C CYS A 16 0.612 5.497 -5.400 1.00 0.00 C ATOM 220 O CYS A 16 1.298 4.527 -5.649 1.00 0.00 O ATOM 221 CB CYS A 16 -0.424 6.448 -3.303 1.00 0.00 C ATOM 222 SG CYS A 16 -1.980 6.586 -2.381 1.00 0.00 S ATOM 0 H CYS A 16 -0.183 4.110 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.477 5.559 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.383 6.165 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.158 7.415 -3.729 1.00 0.00 H new ATOM 227 N LYS A 17 0.846 6.648 -5.966 1.00 0.00 N ATOM 228 CA LYS A 17 1.972 6.780 -6.935 1.00 0.00 C ATOM 229 C LYS A 17 3.292 7.039 -6.202 1.00 0.00 C ATOM 230 O LYS A 17 4.054 7.913 -6.564 1.00 0.00 O ATOM 231 CB LYS A 17 1.600 7.972 -7.816 1.00 0.00 C ATOM 232 CG LYS A 17 0.495 7.563 -8.792 1.00 0.00 C ATOM 233 CD LYS A 17 -0.658 8.565 -8.708 1.00 0.00 C ATOM 234 CE LYS A 17 -1.315 8.711 -10.083 1.00 0.00 C ATOM 235 NZ LYS A 17 -0.671 9.909 -10.692 1.00 0.00 N ATOM 0 H LYS A 17 0.310 7.500 -5.801 1.00 0.00 H new ATOM 0 HA LYS A 17 2.117 5.870 -7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.263 8.804 -7.197 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.475 8.318 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.887 7.529 -9.808 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.138 6.561 -8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.393 8.228 -7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.288 9.532 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.154 7.823 -10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.393 8.845 -9.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.070 10.074 -11.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.847 10.740 -10.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.354 9.750 -10.771 1.00 0.00 H new ATOM 249 N HIS A 18 3.570 6.278 -5.181 1.00 0.00 N ATOM 250 CA HIS A 18 4.848 6.467 -4.426 1.00 0.00 C ATOM 251 C HIS A 18 5.200 5.197 -3.649 1.00 0.00 C ATOM 252 O HIS A 18 6.354 4.845 -3.507 1.00 0.00 O ATOM 253 CB HIS A 18 4.595 7.613 -3.438 1.00 0.00 C ATOM 254 CG HIS A 18 3.930 8.766 -4.138 1.00 0.00 C ATOM 255 ND1 HIS A 18 4.648 9.708 -4.859 1.00 0.00 N ATOM 256 CD2 HIS A 18 2.613 9.140 -4.239 1.00 0.00 C ATOM 257 CE1 HIS A 18 3.767 10.594 -5.358 1.00 0.00 C ATOM 258 NE2 HIS A 18 2.512 10.295 -5.011 1.00 0.00 N ATOM 0 H HIS A 18 2.969 5.531 -4.833 1.00 0.00 H new ATOM 0 HA HIS A 18 5.673 6.686 -5.103 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.966 7.264 -2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.538 7.939 -2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.782 8.618 -3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.041 11.444 -5.965 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.663 10.803 -5.258 1.00 0.00 H new ATOM 266 N LEU A 19 4.214 4.525 -3.121 1.00 0.00 N ATOM 267 CA LEU A 19 4.492 3.295 -2.325 1.00 0.00 C ATOM 268 C LEU A 19 4.640 2.063 -3.215 1.00 0.00 C ATOM 269 O LEU A 19 4.289 2.066 -4.378 1.00 0.00 O ATOM 270 CB LEU A 19 3.281 3.134 -1.412 1.00 0.00 C ATOM 271 CG LEU A 19 3.045 4.434 -0.652 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.703 5.029 -1.073 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.032 4.152 0.849 1.00 0.00 C ATOM 0 H LEU A 19 3.228 4.774 -3.206 1.00 0.00 H new ATOM 0 HA LEU A 19 5.429 3.388 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.400 2.878 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.446 2.315 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 19 3.843 5.140 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.531 5.959 -0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.714 5.230 -2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.904 4.323 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.863 5.082 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.234 3.447 1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.990 3.726 1.147 1.00 0.00 H new ATOM 285 N ALA A 20 5.150 1.006 -2.653 1.00 0.00 N ATOM 286 CA ALA A 20 5.325 -0.256 -3.417 1.00 0.00 C ATOM 287 C ALA A 20 4.785 -1.420 -2.583 1.00 0.00 C ATOM 288 O ALA A 20 5.346 -1.776 -1.566 1.00 0.00 O ATOM 289 CB ALA A 20 6.835 -0.389 -3.620 1.00 0.00 C ATOM 0 H ALA A 20 5.458 0.963 -1.681 1.00 0.00 H new ATOM 0 HA ALA A 20 4.794 -0.258 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.048 -1.300 -4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.205 0.473 -4.176 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.330 -0.434 -2.650 1.00 0.00 H new ATOM 295 N CYS A 21 3.691 -1.998 -2.989 1.00 0.00 N ATOM 296 CA CYS A 21 3.111 -3.122 -2.207 1.00 0.00 C ATOM 297 C CYS A 21 4.159 -4.219 -1.995 1.00 0.00 C ATOM 298 O CYS A 21 4.378 -5.055 -2.850 1.00 0.00 O ATOM 299 CB CYS A 21 1.947 -3.637 -3.054 1.00 0.00 C ATOM 300 SG CYS A 21 1.067 -4.937 -2.152 1.00 0.00 S ATOM 0 H CYS A 21 3.173 -1.740 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 21 2.782 -2.809 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.266 -2.819 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.318 -4.026 -4.002 1.00 0.00 H new ATOM 305 N ARG A 22 4.808 -4.219 -0.864 1.00 0.00 N ATOM 306 CA ARG A 22 5.842 -5.258 -0.597 1.00 0.00 C ATOM 307 C ARG A 22 5.176 -6.590 -0.238 1.00 0.00 C ATOM 308 O ARG A 22 4.237 -6.641 0.534 1.00 0.00 O ATOM 309 CB ARG A 22 6.647 -4.717 0.586 1.00 0.00 C ATOM 310 CG ARG A 22 7.886 -3.985 0.065 1.00 0.00 C ATOM 311 CD ARG A 22 8.635 -3.348 1.237 1.00 0.00 C ATOM 312 NE ARG A 22 9.268 -4.490 1.954 1.00 0.00 N ATOM 313 CZ ARG A 22 10.408 -4.970 1.539 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.432 -5.862 0.588 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.523 -4.563 2.079 1.00 0.00 N ATOM 0 H ARG A 22 4.667 -3.544 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 22 6.473 -5.448 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.033 -4.039 1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.943 -5.535 1.243 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.538 -4.682 -0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.593 -3.219 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.384 -2.637 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.955 -2.800 1.889 1.00 0.00 H new ATOM 0 HE ARG A 22 8.810 -4.897 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.560 -6.184 0.169 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.323 -6.237 0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.504 -3.869 2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.414 -4.939 1.754 1.00 0.00 H new ATOM 329 N SER A 23 5.654 -7.667 -0.803 1.00 0.00 N ATOM 330 CA SER A 23 5.058 -8.997 -0.516 1.00 0.00 C ATOM 331 C SER A 23 5.393 -9.449 0.909 1.00 0.00 C ATOM 332 O SER A 23 4.829 -10.397 1.417 1.00 0.00 O ATOM 333 CB SER A 23 5.691 -9.940 -1.538 1.00 0.00 C ATOM 334 OG SER A 23 4.692 -10.391 -2.442 1.00 0.00 O ATOM 0 H SER A 23 6.438 -7.678 -1.456 1.00 0.00 H new ATOM 0 HA SER A 23 3.970 -8.979 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.484 -9.427 -2.081 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.150 -10.789 -1.031 1.00 0.00 H new ATOM 0 HG SER A 23 5.095 -10.995 -3.100 1.00 0.00 H new ATOM 340 N ASP A 24 6.305 -8.779 1.559 1.00 0.00 N ATOM 341 CA ASP A 24 6.670 -9.179 2.949 1.00 0.00 C ATOM 342 C ASP A 24 5.628 -8.648 3.936 1.00 0.00 C ATOM 343 O ASP A 24 5.912 -7.804 4.762 1.00 0.00 O ATOM 344 CB ASP A 24 8.032 -8.534 3.202 1.00 0.00 C ATOM 345 CG ASP A 24 8.587 -9.022 4.542 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.485 -10.208 4.807 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.104 -8.199 5.279 1.00 0.00 O ATOM 0 H ASP A 24 6.812 -7.975 1.190 1.00 0.00 H new ATOM 0 HA ASP A 24 6.706 -10.261 3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.721 -8.788 2.397 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.936 -7.448 3.210 1.00 0.00 H new ATOM 352 N GLY A 25 4.420 -9.138 3.851 1.00 0.00 N ATOM 353 CA GLY A 25 3.354 -8.665 4.776 1.00 0.00 C ATOM 354 C GLY A 25 2.203 -8.069 3.962 1.00 0.00 C ATOM 355 O GLY A 25 1.181 -7.689 4.499 1.00 0.00 O ATOM 0 H GLY A 25 4.127 -9.847 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.992 -9.493 5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.756 -7.917 5.460 1.00 0.00 H new ATOM 359 N LYS A 26 2.361 -7.982 2.668 1.00 0.00 N ATOM 360 CA LYS A 26 1.277 -7.409 1.820 1.00 0.00 C ATOM 361 C LYS A 26 0.946 -5.989 2.280 1.00 0.00 C ATOM 362 O LYS A 26 -0.147 -5.709 2.731 1.00 0.00 O ATOM 363 CB LYS A 26 0.077 -8.335 2.026 1.00 0.00 C ATOM 364 CG LYS A 26 -0.161 -9.148 0.752 1.00 0.00 C ATOM 365 CD LYS A 26 -0.724 -10.522 1.121 1.00 0.00 C ATOM 366 CE LYS A 26 0.320 -11.599 0.821 1.00 0.00 C ATOM 367 NZ LYS A 26 0.116 -12.632 1.875 1.00 0.00 N ATOM 0 H LYS A 26 3.194 -8.283 2.162 1.00 0.00 H new ATOM 0 HA LYS A 26 1.563 -7.345 0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.259 -9.003 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.810 -7.750 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.856 -8.622 0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.772 -9.262 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.992 -10.545 2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.636 -10.717 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.181 -12.018 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.330 -11.191 0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.796 -13.407 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.261 -12.205 2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.852 -13.006 1.812 1.00 0.00 H new ATOM 381 N TYR A 27 1.884 -5.089 2.169 1.00 0.00 N ATOM 382 CA TYR A 27 1.623 -3.686 2.599 1.00 0.00 C ATOM 383 C TYR A 27 2.321 -2.708 1.650 1.00 0.00 C ATOM 384 O TYR A 27 3.412 -2.958 1.179 1.00 0.00 O ATOM 385 CB TYR A 27 2.198 -3.592 4.012 1.00 0.00 C ATOM 386 CG TYR A 27 3.705 -3.620 3.952 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.383 -4.844 3.980 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.424 -2.422 3.874 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.781 -4.870 3.929 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.823 -2.448 3.823 1.00 0.00 C ATOM 391 CZ TYR A 27 6.502 -3.673 3.851 1.00 0.00 C ATOM 392 OH TYR A 27 7.881 -3.699 3.802 1.00 0.00 O ATOM 0 H TYR A 27 2.819 -5.264 1.800 1.00 0.00 H new ATOM 0 HA TYR A 27 0.563 -3.432 2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.861 -2.673 4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.833 -4.421 4.619 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.827 -5.768 4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.900 -1.478 3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.304 -5.815 3.950 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.379 -1.524 3.762 1.00 0.00 H new ATOM 0 HH TYR A 27 8.244 -3.081 4.470 1.00 0.00 H new ATOM 402 N CYS A 28 1.692 -1.603 1.351 1.00 0.00 N ATOM 403 CA CYS A 28 2.311 -0.620 0.413 1.00 0.00 C ATOM 404 C CYS A 28 3.237 0.343 1.152 1.00 0.00 C ATOM 405 O CYS A 28 2.865 0.959 2.129 1.00 0.00 O ATOM 406 CB CYS A 28 1.133 0.141 -0.191 1.00 0.00 C ATOM 407 SG CYS A 28 0.295 -0.913 -1.395 1.00 0.00 S ATOM 0 H CYS A 28 0.777 -1.338 1.715 1.00 0.00 H new ATOM 0 HA CYS A 28 2.921 -1.116 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.438 0.440 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.483 1.054 -0.672 1.00 0.00 H new ATOM 412 N ALA A 29 4.442 0.489 0.673 1.00 0.00 N ATOM 413 CA ALA A 29 5.404 1.427 1.324 1.00 0.00 C ATOM 414 C ALA A 29 6.385 1.958 0.276 1.00 0.00 C ATOM 415 O ALA A 29 6.999 1.201 -0.449 1.00 0.00 O ATOM 416 CB ALA A 29 6.131 0.589 2.379 1.00 0.00 C ATOM 0 H ALA A 29 4.804 -0.002 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 29 4.913 2.290 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.857 1.212 2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.408 0.197 3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.646 -0.240 1.894 1.00 0.00 H new ATOM 422 N TRP A 30 6.532 3.254 0.173 1.00 0.00 N ATOM 423 CA TRP A 30 7.469 3.804 -0.847 1.00 0.00 C ATOM 424 C TRP A 30 8.911 3.711 -0.351 1.00 0.00 C ATOM 425 O TRP A 30 9.162 3.477 0.814 1.00 0.00 O ATOM 426 CB TRP A 30 7.040 5.263 -1.067 1.00 0.00 C ATOM 427 CG TRP A 30 7.064 6.024 0.220 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.106 6.067 1.076 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.026 6.872 0.800 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.773 6.862 2.150 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.503 7.387 2.027 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.728 7.236 0.392 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.728 8.232 2.820 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.944 8.089 1.187 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.443 8.585 2.399 1.00 0.00 C ATOM 0 H TRP A 30 6.049 3.947 0.745 1.00 0.00 H new ATOM 0 HA TRP A 30 7.430 3.244 -1.781 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.706 5.738 -1.788 1.00 0.00 H new ATOM 0 HB3 TRP A 30 6.037 5.291 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.050 5.559 0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.391 7.041 2.941 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.332 6.857 -0.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.118 8.611 3.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.951 8.364 0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.835 9.239 3.007 1.00 0.00 H new