USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 Set 1.1: A 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.146 X(o=0.15,f=0) USER MOD Single : A 7 THR OG1 : rot -139:sc= 0.977 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 145:sc= -2.52! (180deg=-3.56!) USER MOD Single : A 13 ASN : amide:sc= -0.286 X(o=-0.29,f=0.06) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.0295 (180deg=-0.256) USER MOD Single : A 23 GLN : amide:sc= -0.48 K(o=-0.48,f=-2.8!) USER MOD Single : A 28 SER OG : rot -81:sc= 1.2 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.0112 (180deg=-0.107) USER MOD Single : A 34 ASN : amide:sc= -0.218 K(o=-0.22,f=-1.1) USER MOD Single : A 35 CYS SG : rot 150:sc= -0.881 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.202 USER MOD Single : A 39 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.5) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.564 1.790 -6.955 1.00 0.00 N ATOM 83 CA THR A 7 2.700 1.377 -5.586 1.00 0.00 C ATOM 84 C THR A 7 1.427 1.639 -4.800 1.00 0.00 C ATOM 85 O THR A 7 0.746 2.651 -5.007 1.00 0.00 O ATOM 86 CB THR A 7 3.912 2.068 -4.910 1.00 0.00 C ATOM 87 OG1 THR A 7 3.796 2.010 -3.482 1.00 0.00 O ATOM 88 CG2 THR A 7 4.034 3.517 -5.354 1.00 0.00 C ATOM 0 HA THR A 7 2.879 0.302 -5.587 1.00 0.00 H new ATOM 0 HB THR A 7 4.810 1.532 -5.217 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.073 2.867 -3.096 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.892 3.977 -4.864 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.169 3.556 -6.435 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.128 4.058 -5.082 1.00 0.00 H new ATOM 96 N SER A 8 1.134 0.746 -3.880 1.00 0.00 N ATOM 97 CA SER A 8 -0.075 0.810 -3.090 1.00 0.00 C ATOM 98 C SER A 8 -0.012 1.957 -2.088 1.00 0.00 C ATOM 99 O SER A 8 -1.025 2.390 -1.568 1.00 0.00 O ATOM 100 CB SER A 8 -0.284 -0.516 -2.362 1.00 0.00 C ATOM 101 OG SER A 8 -0.169 -1.607 -3.266 1.00 0.00 O ATOM 0 H SER A 8 1.732 -0.050 -3.658 1.00 0.00 H new ATOM 0 HA SER A 8 -0.917 0.992 -3.758 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.452 -0.619 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.268 -0.528 -1.892 1.00 0.00 H new ATOM 0 HG SER A 8 -0.304 -2.448 -2.782 1.00 0.00 H new ATOM 107 N CYS A 9 1.182 2.451 -1.828 1.00 0.00 N ATOM 108 CA CYS A 9 1.351 3.514 -0.862 1.00 0.00 C ATOM 109 C CYS A 9 1.603 4.868 -1.504 1.00 0.00 C ATOM 110 O CYS A 9 2.010 5.804 -0.831 1.00 0.00 O ATOM 111 CB CYS A 9 2.451 3.169 0.122 1.00 0.00 C ATOM 112 SG CYS A 9 1.967 1.892 1.315 1.00 0.00 S ATOM 0 H CYS A 9 2.045 2.134 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 9 0.407 3.601 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.328 2.829 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.742 4.070 0.662 1.00 0.00 H new ATOM 117 N ALA A 10 1.341 4.982 -2.795 1.00 0.00 N ATOM 118 CA ALA A 10 1.508 6.262 -3.489 1.00 0.00 C ATOM 119 C ALA A 10 0.563 7.316 -2.911 1.00 0.00 C ATOM 120 O ALA A 10 0.895 8.500 -2.826 1.00 0.00 O ATOM 121 CB ALA A 10 1.262 6.100 -4.981 1.00 0.00 C ATOM 0 H ALA A 10 1.015 4.216 -3.385 1.00 0.00 H new ATOM 0 HA ALA A 10 2.535 6.596 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.391 7.062 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.972 5.382 -5.391 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.246 5.740 -5.145 1.00 0.00 H new ATOM 127 N ARG A 11 -0.593 6.865 -2.458 1.00 0.00 N ATOM 128 CA ARG A 11 -1.586 7.755 -1.902 1.00 0.00 C ATOM 129 C ARG A 11 -1.118 8.391 -0.587 1.00 0.00 C ATOM 130 O ARG A 11 -1.764 9.296 -0.078 1.00 0.00 O ATOM 131 CB ARG A 11 -2.998 7.109 -1.778 1.00 0.00 C ATOM 132 CG ARG A 11 -3.065 5.721 -1.141 1.00 0.00 C ATOM 133 CD ARG A 11 -2.828 4.596 -2.148 1.00 0.00 C ATOM 134 NE ARG A 11 -3.654 4.727 -3.348 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.311 4.259 -4.553 1.00 0.00 C ATOM 136 NH1 ARG A 11 -2.193 3.547 -4.705 1.00 0.00 N ATOM 137 NH2 ARG A 11 -4.104 4.471 -5.596 1.00 0.00 N ATOM 0 H ARG A 11 -0.864 5.882 -2.466 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.699 8.562 -2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.630 7.781 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.432 7.047 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.321 5.654 -0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.041 5.586 -0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.777 4.587 -2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.036 3.638 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.550 5.207 -3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.596 3.357 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.936 3.192 -5.626 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.974 4.990 -5.478 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.843 4.115 -6.516 1.00 0.00 H new ATOM 151 N MET A 12 0.019 7.913 -0.037 1.00 0.00 N ATOM 152 CA MET A 12 0.580 8.491 1.197 1.00 0.00 C ATOM 153 C MET A 12 0.814 10.002 1.051 1.00 0.00 C ATOM 154 O MET A 12 0.941 10.711 2.049 1.00 0.00 O ATOM 155 CB MET A 12 1.909 7.825 1.595 1.00 0.00 C ATOM 156 CG MET A 12 3.090 8.225 0.712 1.00 0.00 C ATOM 157 SD MET A 12 4.693 7.960 1.507 1.00 0.00 S ATOM 158 CE MET A 12 4.645 6.199 1.800 1.00 0.00 C ATOM 0 H MET A 12 0.558 7.139 -0.424 1.00 0.00 H new ATOM 0 HA MET A 12 -0.157 8.307 1.979 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.138 8.082 2.629 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.788 6.742 1.555 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.052 7.654 -0.215 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.994 9.277 0.442 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.646 5.783 1.682 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.289 6.008 2.813 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.970 5.729 1.084 1.00 0.00 H new ATOM 168 N ASN A 13 0.861 10.499 -0.193 1.00 0.00 N ATOM 169 CA ASN A 13 1.094 11.922 -0.417 1.00 0.00 C ATOM 170 C ASN A 13 -0.122 12.557 -1.080 1.00 0.00 C ATOM 171 O ASN A 13 -0.024 13.588 -1.743 1.00 0.00 O ATOM 172 CB ASN A 13 2.372 12.176 -1.248 1.00 0.00 C ATOM 173 CG ASN A 13 2.340 11.568 -2.642 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.822 12.168 -3.588 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.931 10.399 -2.788 1.00 0.00 N ATOM 0 H ASN A 13 0.743 9.945 -1.041 1.00 0.00 H new ATOM 0 HA ASN A 13 1.249 12.390 0.555 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.527 13.251 -1.336 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.229 11.774 -0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.972 9.959 -3.707 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.348 9.934 -1.982 1.00 0.00 H new ATOM 182 N ASP A 14 -1.278 11.945 -0.859 1.00 0.00 N ATOM 183 CA ASP A 14 -2.538 12.423 -1.423 1.00 0.00 C ATOM 184 C ASP A 14 -3.342 13.148 -0.341 1.00 0.00 C ATOM 185 O ASP A 14 -4.543 13.382 -0.482 1.00 0.00 O ATOM 186 CB ASP A 14 -3.352 11.233 -1.966 1.00 0.00 C ATOM 187 CG ASP A 14 -4.494 11.650 -2.866 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.261 12.425 -3.815 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.630 11.174 -2.651 1.00 0.00 O ATOM 0 H ASP A 14 -1.371 11.106 -0.286 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.327 13.113 -2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.687 10.569 -2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.750 10.661 -1.128 1.00 0.00 H new ATOM 194 N GLY A 15 -2.661 13.522 0.726 1.00 0.00 N ATOM 195 CA GLY A 15 -3.315 14.155 1.847 1.00 0.00 C ATOM 196 C GLY A 15 -3.476 13.194 3.000 1.00 0.00 C ATOM 197 O GLY A 15 -3.146 12.011 2.868 1.00 0.00 O ATOM 0 H GLY A 15 -1.655 13.397 0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.734 15.019 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.293 14.525 1.539 1.00 0.00 H new ATOM 201 N ALA A 16 -3.953 13.693 4.136 1.00 0.00 N ATOM 202 CA ALA A 16 -4.185 12.853 5.313 1.00 0.00 C ATOM 203 C ALA A 16 -5.086 11.666 4.987 1.00 0.00 C ATOM 204 O ALA A 16 -4.865 10.558 5.477 1.00 0.00 O ATOM 205 CB ALA A 16 -4.782 13.677 6.440 1.00 0.00 C ATOM 0 H ALA A 16 -4.188 14.677 4.270 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.221 12.458 5.634 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.949 13.039 7.308 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.095 14.480 6.707 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.731 14.104 6.115 1.00 0.00 H new ATOM 211 N LEU A 17 -6.088 11.896 4.146 1.00 0.00 N ATOM 212 CA LEU A 17 -6.999 10.837 3.744 1.00 0.00 C ATOM 213 C LEU A 17 -6.217 9.794 2.955 1.00 0.00 C ATOM 214 O LEU A 17 -6.369 8.590 3.167 1.00 0.00 O ATOM 215 CB LEU A 17 -8.141 11.414 2.888 1.00 0.00 C ATOM 216 CG LEU A 17 -9.506 10.700 2.979 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.417 9.263 2.499 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.044 10.757 4.398 1.00 0.00 C ATOM 0 H LEU A 17 -6.288 12.806 3.731 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.440 10.373 4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.284 12.457 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.822 11.406 1.846 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.199 11.225 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.397 8.792 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.089 9.246 1.460 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.702 8.717 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.007 10.248 4.443 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.343 10.266 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.169 11.797 4.698 1.00 0.00 H new ATOM 230 N GLY A 18 -5.351 10.279 2.070 1.00 0.00 N ATOM 231 CA GLY A 18 -4.520 9.411 1.266 1.00 0.00 C ATOM 232 C GLY A 18 -3.647 8.521 2.114 1.00 0.00 C ATOM 233 O GLY A 18 -3.516 7.334 1.835 1.00 0.00 O ATOM 0 H GLY A 18 -5.212 11.274 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.152 8.795 0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.893 10.015 0.610 1.00 0.00 H new ATOM 237 N ALA A 19 -3.032 9.098 3.144 1.00 0.00 N ATOM 238 CA ALA A 19 -2.185 8.343 4.062 1.00 0.00 C ATOM 239 C ALA A 19 -2.953 7.189 4.698 1.00 0.00 C ATOM 240 O ALA A 19 -2.421 6.085 4.853 1.00 0.00 O ATOM 241 CB ALA A 19 -1.617 9.264 5.130 1.00 0.00 C ATOM 0 H ALA A 19 -3.106 10.091 3.364 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.359 7.917 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.987 8.689 5.809 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.022 10.046 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.434 9.718 5.691 1.00 0.00 H new ATOM 247 N LYS A 20 -4.209 7.445 5.050 1.00 0.00 N ATOM 248 CA LYS A 20 -5.053 6.419 5.639 1.00 0.00 C ATOM 249 C LYS A 20 -5.363 5.335 4.621 1.00 0.00 C ATOM 250 O LYS A 20 -5.369 4.146 4.950 1.00 0.00 O ATOM 251 CB LYS A 20 -6.349 7.018 6.192 1.00 0.00 C ATOM 252 CG LYS A 20 -6.424 7.020 7.715 1.00 0.00 C ATOM 253 CD LYS A 20 -5.343 7.891 8.342 1.00 0.00 C ATOM 254 CE LYS A 20 -5.636 9.371 8.156 1.00 0.00 C ATOM 255 NZ LYS A 20 -6.833 9.802 8.919 1.00 0.00 N ATOM 0 H LYS A 20 -4.661 8.352 4.937 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.507 5.973 6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.448 8.042 5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.196 6.457 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.404 7.378 8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.325 5.999 8.084 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.266 7.666 9.406 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.378 7.652 7.895 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.773 9.954 8.476 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.787 9.580 7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.845 10.840 8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.692 9.479 8.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.803 9.390 9.874 1.00 0.00 H new ATOM 269 N VAL A 21 -5.629 5.741 3.387 1.00 0.00 N ATOM 270 CA VAL A 21 -5.867 4.787 2.314 1.00 0.00 C ATOM 271 C VAL A 21 -4.615 3.948 2.071 1.00 0.00 C ATOM 272 O VAL A 21 -4.686 2.728 1.935 1.00 0.00 O ATOM 273 CB VAL A 21 -6.262 5.498 0.994 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.558 4.475 -0.091 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.461 6.408 1.205 1.00 0.00 C ATOM 0 H VAL A 21 -5.685 6.720 3.105 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.693 4.147 2.624 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.421 6.113 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.834 4.990 -1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.672 3.865 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.381 3.835 0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.718 6.895 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.309 5.818 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.217 7.165 1.950 1.00 0.00 H new ATOM 285 N ALA A 22 -3.475 4.624 2.044 1.00 0.00 N ATOM 286 CA ALA A 22 -2.187 3.989 1.811 1.00 0.00 C ATOM 287 C ALA A 22 -1.912 2.889 2.822 1.00 0.00 C ATOM 288 O ALA A 22 -1.650 1.748 2.447 1.00 0.00 O ATOM 289 CB ALA A 22 -1.072 5.027 1.859 1.00 0.00 C ATOM 0 H ALA A 22 -3.418 5.633 2.184 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.218 3.535 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.113 4.539 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.243 5.780 1.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.062 5.505 2.839 1.00 0.00 H new ATOM 295 N GLN A 23 -1.979 3.234 4.101 1.00 0.00 N ATOM 296 CA GLN A 23 -1.694 2.279 5.156 1.00 0.00 C ATOM 297 C GLN A 23 -2.658 1.097 5.098 1.00 0.00 C ATOM 298 O GLN A 23 -2.246 -0.047 5.233 1.00 0.00 O ATOM 299 CB GLN A 23 -1.725 2.955 6.536 1.00 0.00 C ATOM 300 CG GLN A 23 -3.114 3.222 7.079 1.00 0.00 C ATOM 301 CD GLN A 23 -3.093 4.077 8.325 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.149 5.303 8.252 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.012 3.441 9.474 1.00 0.00 N ATOM 0 H GLN A 23 -2.228 4.167 4.430 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.686 1.895 4.998 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.187 2.326 7.246 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.186 3.900 6.475 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.711 3.716 6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.602 2.273 7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.968 2.422 9.491 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.994 3.967 10.348 1.00 0.00 H new ATOM 312 N ALA A 24 -3.935 1.379 4.852 1.00 0.00 N ATOM 313 CA ALA A 24 -4.957 0.341 4.788 1.00 0.00 C ATOM 314 C ALA A 24 -4.699 -0.596 3.623 1.00 0.00 C ATOM 315 O ALA A 24 -4.724 -1.825 3.781 1.00 0.00 O ATOM 316 CB ALA A 24 -6.336 0.965 4.667 1.00 0.00 C ATOM 0 H ALA A 24 -4.287 2.323 4.693 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.914 -0.239 5.710 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.089 0.178 4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.526 1.598 5.534 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.384 1.568 3.760 1.00 0.00 H new ATOM 322 N ALA A 25 -4.452 -0.014 2.459 1.00 0.00 N ATOM 323 CA ALA A 25 -4.160 -0.780 1.260 1.00 0.00 C ATOM 324 C ALA A 25 -2.899 -1.605 1.447 1.00 0.00 C ATOM 325 O ALA A 25 -2.802 -2.728 0.959 1.00 0.00 O ATOM 326 CB ALA A 25 -4.012 0.146 0.065 1.00 0.00 C ATOM 0 H ALA A 25 -4.449 0.997 2.321 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.992 -1.459 1.075 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.793 -0.442 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.939 0.699 -0.084 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.197 0.847 0.246 1.00 0.00 H new ATOM 332 N CYS A 26 -1.946 -1.050 2.175 1.00 0.00 N ATOM 333 CA CYS A 26 -0.693 -1.727 2.428 1.00 0.00 C ATOM 334 C CYS A 26 -0.894 -2.896 3.388 1.00 0.00 C ATOM 335 O CYS A 26 -0.506 -4.022 3.091 1.00 0.00 O ATOM 336 CB CYS A 26 0.339 -0.749 2.991 1.00 0.00 C ATOM 337 SG CYS A 26 2.016 -1.437 3.107 1.00 0.00 S ATOM 0 H CYS A 26 -2.020 -0.127 2.602 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.321 -2.120 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.364 0.140 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.019 -0.428 3.982 1.00 0.00 H new ATOM 342 N ILE A 27 -1.541 -2.631 4.527 1.00 0.00 N ATOM 343 CA ILE A 27 -1.780 -3.663 5.537 1.00 0.00 C ATOM 344 C ILE A 27 -2.517 -4.852 4.932 1.00 0.00 C ATOM 345 O ILE A 27 -2.072 -5.994 5.064 1.00 0.00 O ATOM 346 CB ILE A 27 -2.605 -3.111 6.730 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.846 -1.987 7.443 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.942 -4.232 7.713 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.693 -1.199 8.419 1.00 0.00 C ATOM 0 H ILE A 27 -1.908 -1.711 4.771 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.804 -3.984 5.902 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.536 -2.701 6.338 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.998 -2.416 7.977 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.440 -1.305 6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.521 -3.826 8.543 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.526 -4.999 7.204 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.020 -4.671 8.094 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.085 -0.422 8.883 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.527 -0.739 7.888 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.078 -1.868 9.189 1.00 0.00 H new ATOM 361 N SER A 28 -3.624 -4.576 4.250 1.00 0.00 N ATOM 362 CA SER A 28 -4.418 -5.626 3.629 1.00 0.00 C ATOM 363 C SER A 28 -3.587 -6.420 2.620 1.00 0.00 C ATOM 364 O SER A 28 -3.571 -7.655 2.652 1.00 0.00 O ATOM 365 CB SER A 28 -5.669 -5.030 2.967 1.00 0.00 C ATOM 366 OG SER A 28 -5.341 -3.904 2.163 1.00 0.00 O ATOM 0 H SER A 28 -3.990 -3.634 4.114 1.00 0.00 H new ATOM 0 HA SER A 28 -4.739 -6.318 4.407 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.155 -5.789 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.384 -4.735 3.735 1.00 0.00 H new ATOM 0 HG SER A 28 -5.242 -3.113 2.733 1.00 0.00 H new ATOM 372 N SER A 29 -2.875 -5.706 1.750 1.00 0.00 N ATOM 373 CA SER A 29 -2.035 -6.332 0.742 1.00 0.00 C ATOM 374 C SER A 29 -0.979 -7.215 1.396 1.00 0.00 C ATOM 375 O SER A 29 -0.682 -8.314 0.912 1.00 0.00 O ATOM 376 CB SER A 29 -1.363 -5.263 -0.130 1.00 0.00 C ATOM 377 OG SER A 29 -0.587 -5.847 -1.163 1.00 0.00 O ATOM 0 H SER A 29 -2.866 -4.686 1.727 1.00 0.00 H new ATOM 0 HA SER A 29 -2.666 -6.957 0.110 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.125 -4.617 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.728 -4.632 0.491 1.00 0.00 H new ATOM 0 HG SER A 29 -0.174 -5.140 -1.701 1.00 0.00 H new ATOM 383 N CYS A 30 -0.429 -6.740 2.503 1.00 0.00 N ATOM 384 CA CYS A 30 0.581 -7.470 3.215 1.00 0.00 C ATOM 385 C CYS A 30 0.009 -8.753 3.789 1.00 0.00 C ATOM 386 O CYS A 30 0.579 -9.827 3.620 1.00 0.00 O ATOM 387 CB CYS A 30 1.190 -6.598 4.302 1.00 0.00 C ATOM 388 SG CYS A 30 2.191 -5.224 3.650 1.00 0.00 S ATOM 0 H CYS A 30 -0.675 -5.843 2.922 1.00 0.00 H new ATOM 0 HA CYS A 30 1.374 -7.746 2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.391 -6.193 4.923 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.813 -7.217 4.948 1.00 0.00 H new ATOM 393 N LYS A 31 -1.129 -8.643 4.442 1.00 0.00 N ATOM 394 CA LYS A 31 -1.792 -9.796 5.023 1.00 0.00 C ATOM 395 C LYS A 31 -2.093 -10.853 3.958 1.00 0.00 C ATOM 396 O LYS A 31 -1.904 -12.051 4.194 1.00 0.00 O ATOM 397 CB LYS A 31 -3.063 -9.349 5.736 1.00 0.00 C ATOM 398 CG LYS A 31 -2.785 -8.401 6.896 1.00 0.00 C ATOM 399 CD LYS A 31 -3.980 -7.521 7.211 1.00 0.00 C ATOM 400 CE LYS A 31 -5.188 -8.318 7.672 1.00 0.00 C ATOM 401 NZ LYS A 31 -4.933 -9.049 8.944 1.00 0.00 N ATOM 0 H LYS A 31 -1.619 -7.760 4.585 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.126 -10.257 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.722 -8.857 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.593 -10.226 6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.518 -8.979 7.780 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.927 -7.774 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.705 -6.805 7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.246 -6.945 6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.035 -7.645 7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.468 -9.031 6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.824 -9.452 9.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.250 -9.815 8.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.546 -8.391 9.651 1.00 0.00 H new ATOM 415 N PHE A 32 -2.541 -10.408 2.785 1.00 0.00 N ATOM 416 CA PHE A 32 -2.809 -11.307 1.670 1.00 0.00 C ATOM 417 C PHE A 32 -1.550 -12.059 1.214 1.00 0.00 C ATOM 418 O PHE A 32 -1.631 -13.214 0.800 1.00 0.00 O ATOM 419 CB PHE A 32 -3.411 -10.538 0.494 1.00 0.00 C ATOM 420 CG PHE A 32 -4.889 -10.280 0.620 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.786 -11.335 0.669 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.381 -8.988 0.681 1.00 0.00 C ATOM 423 CE1 PHE A 32 -7.144 -11.106 0.776 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.737 -8.752 0.789 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.621 -9.812 0.838 1.00 0.00 C ATOM 0 H PHE A 32 -2.726 -9.425 2.584 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.526 -12.048 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.894 -9.584 0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.228 -11.097 -0.424 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.419 -12.350 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.696 -8.154 0.644 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.832 -11.938 0.811 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.107 -7.738 0.835 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.682 -9.629 0.925 1.00 0.00 H new ATOM 435 N GLN A 33 -0.395 -11.410 1.301 1.00 0.00 N ATOM 436 CA GLN A 33 0.856 -12.028 0.862 1.00 0.00 C ATOM 437 C GLN A 33 1.589 -12.700 2.027 1.00 0.00 C ATOM 438 O GLN A 33 2.810 -12.871 1.994 1.00 0.00 O ATOM 439 CB GLN A 33 1.755 -11.004 0.151 1.00 0.00 C ATOM 440 CG GLN A 33 2.123 -9.801 0.993 1.00 0.00 C ATOM 441 CD GLN A 33 2.862 -8.743 0.202 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.091 -8.765 0.103 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.124 -7.807 -0.359 1.00 0.00 N ATOM 0 H GLN A 33 -0.296 -10.464 1.668 1.00 0.00 H new ATOM 0 HA GLN A 33 0.606 -12.809 0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.670 -11.502 -0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.249 -10.659 -0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.217 -9.367 1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.743 -10.123 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.110 -7.825 -0.253 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.567 -7.064 -0.900 1.00 0.00 H new ATOM 452 N ASN A 34 0.816 -13.064 3.057 1.00 0.00 N ATOM 453 CA ASN A 34 1.318 -13.824 4.219 1.00 0.00 C ATOM 454 C ASN A 34 2.224 -12.966 5.105 1.00 0.00 C ATOM 455 O ASN A 34 3.152 -13.463 5.749 1.00 0.00 O ATOM 456 CB ASN A 34 2.057 -15.100 3.756 1.00 0.00 C ATOM 457 CG ASN A 34 2.297 -16.095 4.886 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.517 -16.176 5.839 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.365 -16.866 4.781 1.00 0.00 N ATOM 0 H ASN A 34 -0.178 -12.842 3.113 1.00 0.00 H new ATOM 0 HA ASN A 34 0.456 -14.119 4.818 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.477 -15.584 2.971 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.015 -14.819 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.568 -17.558 5.503 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.987 -16.770 3.978 1.00 0.00 H new ATOM 466 N CYS A 35 1.943 -11.683 5.152 1.00 0.00 N ATOM 467 CA CYS A 35 2.678 -10.784 6.007 1.00 0.00 C ATOM 468 C CYS A 35 1.820 -10.364 7.182 1.00 0.00 C ATOM 469 O CYS A 35 0.644 -10.039 7.018 1.00 0.00 O ATOM 470 CB CYS A 35 3.156 -9.569 5.229 1.00 0.00 C ATOM 471 SG CYS A 35 4.432 -9.938 3.983 1.00 0.00 S ATOM 0 H CYS A 35 1.206 -11.239 4.604 1.00 0.00 H new ATOM 0 HA CYS A 35 3.556 -11.307 6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.301 -9.109 4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.550 -8.834 5.931 1.00 0.00 H new ATOM 0 HG CYS A 35 4.331 -9.098 2.996 1.00 0.00 H new ATOM 476 N GLY A 36 2.408 -10.389 8.360 1.00 0.00 N ATOM 477 CA GLY A 36 1.685 -10.047 9.574 1.00 0.00 C ATOM 478 C GLY A 36 1.203 -8.612 9.595 1.00 0.00 C ATOM 479 O GLY A 36 0.114 -8.324 10.090 1.00 0.00 O ATOM 0 H GLY A 36 3.385 -10.642 8.506 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.829 -10.713 9.679 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.331 -10.220 10.435 1.00 0.00 H new ATOM 483 N THR A 37 1.993 -7.716 9.041 1.00 0.00 N ATOM 484 CA THR A 37 1.641 -6.322 9.039 1.00 0.00 C ATOM 485 C THR A 37 2.249 -5.601 7.839 1.00 0.00 C ATOM 486 O THR A 37 3.169 -6.115 7.185 1.00 0.00 O ATOM 487 CB THR A 37 2.090 -5.638 10.366 1.00 0.00 C ATOM 488 OG1 THR A 37 1.769 -4.241 10.349 1.00 0.00 O ATOM 489 CG2 THR A 37 3.583 -5.817 10.597 1.00 0.00 C ATOM 0 H THR A 37 2.881 -7.933 8.588 1.00 0.00 H new ATOM 0 HA THR A 37 0.556 -6.254 8.962 1.00 0.00 H new ATOM 0 HB THR A 37 1.551 -6.118 11.183 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.057 -3.829 11.190 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.868 -5.330 11.530 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.817 -6.880 10.657 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.135 -5.370 9.771 1.00 0.00 H new ATOM 497 N GLY A 38 1.725 -4.423 7.561 1.00 0.00 N ATOM 498 CA GLY A 38 2.182 -3.645 6.448 1.00 0.00 C ATOM 499 C GLY A 38 2.178 -2.176 6.759 1.00 0.00 C ATOM 500 O GLY A 38 1.315 -1.699 7.496 1.00 0.00 O ATOM 0 H GLY A 38 0.977 -3.989 8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.190 -3.957 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.545 -3.836 5.584 1.00 0.00 H new ATOM 504 N HIS A 39 3.140 -1.456 6.227 1.00 0.00 N ATOM 505 CA HIS A 39 3.214 -0.027 6.434 1.00 0.00 C ATOM 506 C HIS A 39 3.871 0.637 5.243 1.00 0.00 C ATOM 507 O HIS A 39 4.673 0.023 4.539 1.00 0.00 O ATOM 508 CB HIS A 39 3.954 0.324 7.742 1.00 0.00 C ATOM 509 CG HIS A 39 5.430 0.078 7.717 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.012 -1.077 8.185 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.447 0.863 7.290 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.319 -0.992 8.050 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.611 0.176 7.511 1.00 0.00 N ATOM 0 H HIS A 39 3.885 -1.839 5.645 1.00 0.00 H new ATOM 0 HA HIS A 39 2.197 0.353 6.531 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.780 1.376 7.970 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.518 -0.255 8.556 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.357 1.848 6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.033 -1.752 8.333 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.549 0.512 7.294 1.00 0.00 H new ATOM 522 N CYS A 40 3.549 1.873 5.025 1.00 0.00 N ATOM 523 CA CYS A 40 4.094 2.598 3.914 1.00 0.00 C ATOM 524 C CYS A 40 5.421 3.220 4.281 1.00 0.00 C ATOM 525 O CYS A 40 5.531 3.920 5.288 1.00 0.00 O ATOM 526 CB CYS A 40 3.111 3.652 3.454 1.00 0.00 C ATOM 527 SG CYS A 40 1.510 2.962 2.973 1.00 0.00 S ATOM 0 H CYS A 40 2.905 2.408 5.607 1.00 0.00 H new ATOM 0 HA CYS A 40 4.268 1.904 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.963 4.377 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.536 4.193 2.609 1.00 0.00 H new ATOM 532 N GLU A 41 6.428 2.947 3.481 1.00 0.00 N ATOM 533 CA GLU A 41 7.744 3.481 3.718 1.00 0.00 C ATOM 534 C GLU A 41 8.289 4.053 2.417 1.00 0.00 C ATOM 535 O GLU A 41 8.075 3.489 1.341 1.00 0.00 O ATOM 536 CB GLU A 41 8.670 2.375 4.243 1.00 0.00 C ATOM 537 CG GLU A 41 9.630 2.813 5.344 1.00 0.00 C ATOM 538 CD GLU A 41 10.479 4.001 4.963 1.00 0.00 C ATOM 539 OE1 GLU A 41 10.024 5.151 5.164 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.598 3.800 4.468 1.00 0.00 O ATOM 0 H GLU A 41 6.356 2.353 2.655 1.00 0.00 H new ATOM 0 HA GLU A 41 7.692 4.272 4.466 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.057 1.556 4.619 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.251 1.981 3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.057 3.057 6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.282 1.978 5.601 1.00 0.00 H new ATOM 547 N ARG A 42 8.968 5.169 2.509 1.00 0.00 N ATOM 548 CA ARG A 42 9.526 5.801 1.341 1.00 0.00 C ATOM 549 C ARG A 42 10.923 5.303 1.067 1.00 0.00 C ATOM 550 O ARG A 42 11.851 5.550 1.835 1.00 0.00 O ATOM 551 CB ARG A 42 9.527 7.315 1.476 1.00 0.00 C ATOM 552 CG ARG A 42 8.318 7.985 0.856 1.00 0.00 C ATOM 553 CD ARG A 42 8.473 9.492 0.857 1.00 0.00 C ATOM 554 NE ARG A 42 9.761 9.907 0.293 1.00 0.00 N ATOM 555 CZ ARG A 42 10.125 11.183 0.112 1.00 0.00 C ATOM 556 NH1 ARG A 42 9.269 12.168 0.370 1.00 0.00 N ATOM 557 NH2 ARG A 42 11.344 11.468 -0.333 1.00 0.00 N ATOM 0 H ARG A 42 9.148 5.660 3.385 1.00 0.00 H new ATOM 0 HA ARG A 42 8.891 5.534 0.496 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.573 7.576 2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.429 7.711 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.185 7.630 -0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.421 7.708 1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.663 9.941 0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.386 9.866 1.877 1.00 0.00 H new ATOM 0 HE ARG A 42 10.421 9.178 0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.331 11.953 0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.551 13.138 0.231 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.002 10.715 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.622 12.440 -0.471 1.00 0.00 H new ATOM 571 N ARG A 43 11.067 4.607 -0.030 1.00 0.00 N ATOM 572 CA ARG A 43 12.342 4.069 -0.433 1.00 0.00 C ATOM 573 C ARG A 43 12.883 4.858 -1.615 1.00 0.00 C ATOM 574 O ARG A 43 12.395 4.719 -2.740 1.00 0.00 O ATOM 575 CB ARG A 43 12.209 2.584 -0.799 1.00 0.00 C ATOM 576 CG ARG A 43 11.757 1.687 0.352 1.00 0.00 C ATOM 577 CD ARG A 43 12.720 1.755 1.522 1.00 0.00 C ATOM 578 NE ARG A 43 12.494 0.679 2.488 1.00 0.00 N ATOM 579 CZ ARG A 43 13.243 0.478 3.575 1.00 0.00 C ATOM 580 NH1 ARG A 43 14.250 1.297 3.859 1.00 0.00 N ATOM 581 NH2 ARG A 43 12.983 -0.539 4.381 1.00 0.00 N ATOM 0 H ARG A 43 10.302 4.396 -0.671 1.00 0.00 H new ATOM 0 HA ARG A 43 13.039 4.154 0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.498 2.487 -1.619 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.171 2.226 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.762 1.988 0.680 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.679 0.657 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.744 1.699 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.614 2.718 2.022 1.00 0.00 H new ATOM 0 HE ARG A 43 11.715 0.042 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.455 2.085 3.245 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.818 1.137 4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.210 -1.170 4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.556 -0.691 5.211 1.00 0.00 H new ATOM 595 N GLY A 44 13.869 5.702 -1.347 1.00 0.00 N ATOM 596 CA GLY A 44 14.460 6.526 -2.387 1.00 0.00 C ATOM 597 C GLY A 44 13.442 7.422 -3.062 1.00 0.00 C ATOM 598 O GLY A 44 13.305 7.408 -4.281 1.00 0.00 O ATOM 0 H GLY A 44 14.275 5.833 -0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.251 7.140 -1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.927 5.884 -3.134 1.00 0.00 H new ATOM 602 N GLY A 45 12.715 8.191 -2.261 1.00 0.00 N ATOM 603 CA GLY A 45 11.687 9.079 -2.785 1.00 0.00 C ATOM 604 C GLY A 45 10.429 8.356 -3.217 1.00 0.00 C ATOM 605 O GLY A 45 9.396 8.981 -3.453 1.00 0.00 O ATOM 0 H GLY A 45 12.819 8.217 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.430 9.815 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.091 9.628 -3.635 1.00 0.00 H new ATOM 609 N ARG A 46 10.512 7.052 -3.309 1.00 0.00 N ATOM 610 CA ARG A 46 9.400 6.258 -3.761 1.00 0.00 C ATOM 611 C ARG A 46 8.594 5.682 -2.613 1.00 0.00 C ATOM 612 O ARG A 46 9.077 4.831 -1.869 1.00 0.00 O ATOM 613 CB ARG A 46 9.879 5.165 -4.691 1.00 0.00 C ATOM 614 CG ARG A 46 10.408 5.703 -6.005 1.00 0.00 C ATOM 615 CD ARG A 46 9.330 6.485 -6.738 1.00 0.00 C ATOM 616 NE ARG A 46 9.718 6.831 -8.096 1.00 0.00 N ATOM 617 CZ ARG A 46 8.900 7.394 -8.982 1.00 0.00 C ATOM 618 NH1 ARG A 46 7.646 7.687 -8.644 1.00 0.00 N ATOM 619 NH2 ARG A 46 9.335 7.672 -10.202 1.00 0.00 N ATOM 0 H ARG A 46 11.347 6.515 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 46 8.730 6.920 -4.310 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.663 4.591 -4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.057 4.477 -4.890 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.269 6.346 -5.820 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.754 4.879 -6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.413 5.896 -6.765 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.107 7.397 -6.184 1.00 0.00 H new ATOM 0 HE ARG A 46 10.675 6.630 -8.387 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.310 7.480 -7.704 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.022 8.118 -9.325 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.297 7.455 -10.462 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.708 8.103 -10.881 1.00 0.00 H new ATOM 633 N PRO A 47 7.355 6.146 -2.447 1.00 0.00 N ATOM 634 CA PRO A 47 6.462 5.635 -1.420 1.00 0.00 C ATOM 635 C PRO A 47 6.059 4.203 -1.723 1.00 0.00 C ATOM 636 O PRO A 47 5.294 3.955 -2.635 1.00 0.00 O ATOM 637 CB PRO A 47 5.248 6.560 -1.511 1.00 0.00 C ATOM 638 CG PRO A 47 5.281 7.111 -2.890 1.00 0.00 C ATOM 639 CD PRO A 47 6.726 7.208 -3.256 1.00 0.00 C ATOM 0 HA PRO A 47 6.918 5.621 -0.430 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.323 6.014 -1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.302 7.355 -0.768 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.745 6.462 -3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.801 8.089 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.882 7.047 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.136 8.190 -3.019 1.00 0.00 H new ATOM 647 N THR A 48 6.574 3.268 -0.964 1.00 0.00 N ATOM 648 CA THR A 48 6.315 1.869 -1.232 1.00 0.00 C ATOM 649 C THR A 48 5.631 1.200 -0.044 1.00 0.00 C ATOM 650 O THR A 48 5.752 1.660 1.095 1.00 0.00 O ATOM 651 CB THR A 48 7.629 1.121 -1.543 1.00 0.00 C ATOM 652 OG1 THR A 48 8.513 1.980 -2.278 1.00 0.00 O ATOM 653 CG2 THR A 48 7.351 -0.128 -2.370 1.00 0.00 C ATOM 0 H THR A 48 7.173 3.446 -0.158 1.00 0.00 H new ATOM 0 HA THR A 48 5.655 1.820 -2.098 1.00 0.00 H new ATOM 0 HB THR A 48 8.091 0.830 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.347 1.503 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.289 -0.642 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.689 -0.792 -1.814 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.875 0.156 -3.309 1.00 0.00 H new ATOM 661 N CYS A 49 4.903 0.137 -0.315 1.00 0.00 N ATOM 662 CA CYS A 49 4.273 -0.632 0.731 1.00 0.00 C ATOM 663 C CYS A 49 5.215 -1.729 1.174 1.00 0.00 C ATOM 664 O CYS A 49 5.410 -2.725 0.467 1.00 0.00 O ATOM 665 CB CYS A 49 2.962 -1.242 0.233 1.00 0.00 C ATOM 666 SG CYS A 49 2.222 -2.457 1.368 1.00 0.00 S ATOM 0 H CYS A 49 4.734 -0.214 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 49 4.049 0.024 1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.244 -0.440 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.141 -1.723 -0.729 1.00 0.00 H new ATOM 671 N VAL A 50 5.825 -1.536 2.323 1.00 0.00 N ATOM 672 CA VAL A 50 6.759 -2.497 2.838 1.00 0.00 C ATOM 673 C VAL A 50 6.115 -3.290 3.969 1.00 0.00 C ATOM 674 O VAL A 50 5.575 -2.725 4.932 1.00 0.00 O ATOM 675 CB VAL A 50 8.090 -1.827 3.301 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.682 -0.984 2.182 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.885 -0.983 4.535 1.00 0.00 C ATOM 0 H VAL A 50 5.686 -0.718 2.916 1.00 0.00 H new ATOM 0 HA VAL A 50 7.020 -3.183 2.032 1.00 0.00 H new ATOM 0 HB VAL A 50 8.789 -2.625 3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.610 -0.525 2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.887 -1.617 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.974 -0.205 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.833 -0.532 4.829 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.160 -0.198 4.322 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.514 -1.609 5.347 1.00 0.00 H new ATOM 687 N CYS A 51 6.127 -4.585 3.833 1.00 0.00 N ATOM 688 CA CYS A 51 5.502 -5.442 4.808 1.00 0.00 C ATOM 689 C CYS A 51 6.502 -5.946 5.825 1.00 0.00 C ATOM 690 O CYS A 51 7.709 -5.964 5.579 1.00 0.00 O ATOM 691 CB CYS A 51 4.827 -6.614 4.118 1.00 0.00 C ATOM 692 SG CYS A 51 3.744 -6.145 2.735 1.00 0.00 S ATOM 0 H CYS A 51 6.564 -5.076 3.053 1.00 0.00 H new ATOM 0 HA CYS A 51 4.752 -4.854 5.337 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.594 -7.294 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.240 -7.165 4.853 1.00 0.00 H new ATOM 697 N SER A 52 5.999 -6.339 6.967 1.00 0.00 N ATOM 698 CA SER A 52 6.818 -6.883 8.017 1.00 0.00 C ATOM 699 C SER A 52 6.121 -8.093 8.611 1.00 0.00 C ATOM 700 O SER A 52 4.907 -8.267 8.416 1.00 0.00 O ATOM 701 CB SER A 52 7.075 -5.820 9.082 1.00 0.00 C ATOM 702 OG SER A 52 7.592 -4.636 8.490 1.00 0.00 O ATOM 0 H SER A 52 5.006 -6.290 7.195 1.00 0.00 H new ATOM 0 HA SER A 52 7.782 -7.194 7.614 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.148 -5.595 9.610 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.779 -6.201 9.822 1.00 0.00 H new ATOM 0 HG SER A 52 7.750 -3.964 9.186 1.00 0.00 H new