USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 40 ASN : amide:sc= -4.77! C(o=-4.8!,f=-4.6!) USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -34:sc= 0.0773 USER MOD Single : A 11 ASN : amide:sc= -0.252 K(o=-0.25,f=-3.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0312) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 103:sc= 0.296 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 145:sc= -1.81 (180deg=-4.07!) USER MOD Single : A 34 GLN : amide:sc= -0.0787 K(o=-0.079,f=-2!) USER MOD Single : A 41 TYR OH : rot 180:sc=-0.00918 USER MOD Single : A 42 SER OG : rot 180:sc= -0.184 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.788 4.081 -5.734 1.00 0.00 N ATOM 91 CA THR A 9 4.038 2.671 -5.458 1.00 0.00 C ATOM 92 C THR A 9 3.895 2.367 -3.972 1.00 0.00 C ATOM 93 O THR A 9 4.231 3.193 -3.123 1.00 0.00 O ATOM 94 CB THR A 9 5.443 2.249 -5.924 1.00 0.00 C ATOM 95 OG1 THR A 9 6.436 3.067 -5.294 1.00 0.00 O ATOM 96 CG2 THR A 9 5.570 2.363 -7.436 1.00 0.00 C ATOM 0 HA THR A 9 3.292 2.103 -6.015 1.00 0.00 H new ATOM 0 HB THR A 9 5.597 1.208 -5.640 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.087 3.975 -5.179 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.571 2.059 -7.741 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.834 1.716 -7.913 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.396 3.395 -7.739 1.00 0.00 H new ATOM 104 N CYS A 10 3.393 1.177 -3.662 1.00 0.00 N ATOM 105 CA CYS A 10 3.205 0.762 -2.278 1.00 0.00 C ATOM 106 C CYS A 10 4.345 -0.143 -1.820 1.00 0.00 C ATOM 107 O CYS A 10 4.971 -0.828 -2.629 1.00 0.00 O ATOM 108 CB CYS A 10 1.868 0.034 -2.118 1.00 0.00 C ATOM 109 SG CYS A 10 0.418 1.137 -2.112 1.00 0.00 S ATOM 0 H CYS A 10 3.109 0.482 -4.352 1.00 0.00 H new ATOM 0 HA CYS A 10 3.202 1.657 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.760 -0.687 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.884 -0.533 -1.187 1.00 0.00 H new ATOM 114 N ASN A 11 4.611 -0.139 -0.517 1.00 0.00 N ATOM 115 CA ASN A 11 5.677 -0.958 0.048 1.00 0.00 C ATOM 116 C ASN A 11 5.103 -2.161 0.790 1.00 0.00 C ATOM 117 O ASN A 11 4.099 -2.050 1.493 1.00 0.00 O ATOM 118 CB ASN A 11 6.541 -0.124 0.996 1.00 0.00 C ATOM 119 CG ASN A 11 7.026 1.162 0.356 1.00 0.00 C ATOM 120 OD1 ASN A 11 6.256 2.104 0.168 1.00 0.00 O ATOM 121 ND2 ASN A 11 8.310 1.207 0.018 1.00 0.00 N ATOM 0 H ASN A 11 4.103 0.422 0.167 1.00 0.00 H new ATOM 0 HA ASN A 11 6.296 -1.321 -0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.967 0.113 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.400 -0.715 1.315 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.694 2.046 -0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.912 0.402 0.193 1.00 0.00 H new ATOM 128 N LYS A 12 5.747 -3.311 0.628 1.00 0.00 N ATOM 129 CA LYS A 12 5.304 -4.536 1.283 1.00 0.00 C ATOM 130 C LYS A 12 4.709 -4.235 2.655 1.00 0.00 C ATOM 131 O LYS A 12 3.663 -4.772 3.020 1.00 0.00 O ATOM 132 CB LYS A 12 6.472 -5.515 1.426 1.00 0.00 C ATOM 133 CG LYS A 12 6.040 -6.938 1.733 1.00 0.00 C ATOM 134 CD LYS A 12 5.427 -7.610 0.517 1.00 0.00 C ATOM 135 CE LYS A 12 4.633 -8.847 0.904 1.00 0.00 C ATOM 136 NZ LYS A 12 4.265 -9.666 -0.284 1.00 0.00 N ATOM 0 H LYS A 12 6.579 -3.421 0.048 1.00 0.00 H new ATOM 0 HA LYS A 12 4.531 -4.990 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.053 -5.512 0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.133 -5.166 2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.900 -7.515 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.317 -6.932 2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.775 -6.905 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.215 -7.887 -0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.219 -9.453 1.595 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.728 -8.547 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.725 -10.500 0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.684 -9.096 -0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.129 -9.974 -0.774 1.00 0.00 H new ATOM 150 N PHE A 13 5.381 -3.371 3.410 1.00 0.00 N ATOM 151 CA PHE A 13 4.918 -2.998 4.741 1.00 0.00 C ATOM 152 C PHE A 13 3.647 -2.158 4.659 1.00 0.00 C ATOM 153 O PHE A 13 2.651 -2.455 5.319 1.00 0.00 O ATOM 154 CB PHE A 13 6.008 -2.223 5.484 1.00 0.00 C ATOM 155 CG PHE A 13 7.324 -2.945 5.542 1.00 0.00 C ATOM 156 CD1 PHE A 13 7.405 -4.224 6.070 1.00 0.00 C ATOM 157 CD2 PHE A 13 8.479 -2.346 5.069 1.00 0.00 C ATOM 158 CE1 PHE A 13 8.614 -4.889 6.125 1.00 0.00 C ATOM 159 CE2 PHE A 13 9.692 -3.007 5.121 1.00 0.00 C ATOM 160 CZ PHE A 13 9.759 -4.281 5.650 1.00 0.00 C ATOM 0 H PHE A 13 6.248 -2.917 3.122 1.00 0.00 H new ATOM 0 HA PHE A 13 4.693 -3.912 5.290 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.153 -1.259 4.997 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.669 -2.019 6.500 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.513 -4.706 6.442 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.432 -1.350 4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.664 -5.885 6.540 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.586 -2.528 4.749 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.705 -4.801 5.692 1.00 0.00 H new ATOM 170 N ARG A 14 3.689 -1.109 3.845 1.00 0.00 N ATOM 171 CA ARG A 14 2.541 -0.225 3.678 1.00 0.00 C ATOM 172 C ARG A 14 1.251 -1.028 3.546 1.00 0.00 C ATOM 173 O ARG A 14 0.238 -0.702 4.164 1.00 0.00 O ATOM 174 CB ARG A 14 2.731 0.662 2.446 1.00 0.00 C ATOM 175 CG ARG A 14 3.924 1.598 2.546 1.00 0.00 C ATOM 176 CD ARG A 14 3.562 2.890 3.261 1.00 0.00 C ATOM 177 NE ARG A 14 4.353 4.020 2.781 1.00 0.00 N ATOM 178 CZ ARG A 14 4.586 5.111 3.503 1.00 0.00 C ATOM 179 NH1 ARG A 14 4.094 5.218 4.729 1.00 0.00 N ATOM 180 NH2 ARG A 14 5.316 6.098 2.997 1.00 0.00 N ATOM 0 H ARG A 14 4.505 -0.850 3.291 1.00 0.00 H new ATOM 0 HA ARG A 14 2.466 0.405 4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.850 0.028 1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.828 1.253 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.734 1.101 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.294 1.826 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.503 3.101 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.718 2.767 4.333 1.00 0.00 H new ATOM 0 HE ARG A 14 4.748 3.969 1.842 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.534 4.461 5.122 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.275 6.057 5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.698 6.019 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.495 6.936 3.551 1.00 0.00 H new ATOM 194 N CYS A 15 1.295 -2.081 2.736 1.00 0.00 N ATOM 195 CA CYS A 15 0.131 -2.931 2.521 1.00 0.00 C ATOM 196 C CYS A 15 -0.704 -3.041 3.793 1.00 0.00 C ATOM 197 O CYS A 15 -0.200 -3.424 4.848 1.00 0.00 O ATOM 198 CB CYS A 15 0.567 -4.323 2.061 1.00 0.00 C ATOM 199 SG CYS A 15 1.431 -4.340 0.458 1.00 0.00 S ATOM 0 H CYS A 15 2.126 -2.366 2.217 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.482 -2.475 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.220 -4.756 2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.312 -4.964 1.994 1.00 0.00 H new ATOM 204 N GLY A 16 -1.986 -2.702 3.686 1.00 0.00 N ATOM 205 CA GLY A 16 -2.870 -2.770 4.835 1.00 0.00 C ATOM 206 C GLY A 16 -2.486 -1.786 5.920 1.00 0.00 C ATOM 207 O GLY A 16 -2.245 -2.175 7.063 1.00 0.00 O ATOM 0 H GLY A 16 -2.428 -2.382 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.893 -2.572 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.854 -3.781 5.243 1.00 0.00 H new ATOM 211 N GLU A 17 -2.427 -0.507 5.564 1.00 0.00 N ATOM 212 CA GLU A 17 -2.066 0.536 6.518 1.00 0.00 C ATOM 213 C GLU A 17 -3.235 1.489 6.750 1.00 0.00 C ATOM 214 O GLU A 17 -4.126 1.614 5.910 1.00 0.00 O ATOM 215 CB GLU A 17 -0.849 1.317 6.018 1.00 0.00 C ATOM 216 CG GLU A 17 -1.048 1.942 4.647 1.00 0.00 C ATOM 217 CD GLU A 17 -0.087 3.085 4.382 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.398 3.690 5.360 1.00 0.00 O ATOM 219 OE2 GLU A 17 0.181 3.373 3.197 1.00 0.00 O ATOM 0 H GLU A 17 -2.624 -0.168 4.623 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.817 0.056 7.465 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.612 2.103 6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.011 0.649 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.918 1.178 3.881 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.072 2.306 4.563 1.00 0.00 H new ATOM 226 N LYS A 18 -3.226 2.159 7.897 1.00 0.00 N ATOM 227 CA LYS A 18 -4.283 3.101 8.243 1.00 0.00 C ATOM 228 C LYS A 18 -3.698 4.392 8.807 1.00 0.00 C ATOM 229 O LYS A 18 -4.249 4.977 9.741 1.00 0.00 O ATOM 230 CB LYS A 18 -5.241 2.476 9.258 1.00 0.00 C ATOM 231 CG LYS A 18 -4.631 2.295 10.638 1.00 0.00 C ATOM 232 CD LYS A 18 -3.933 0.951 10.767 1.00 0.00 C ATOM 233 CE LYS A 18 -3.240 0.811 12.113 1.00 0.00 C ATOM 234 NZ LYS A 18 -4.216 0.727 13.234 1.00 0.00 N ATOM 0 H LYS A 18 -2.497 2.067 8.604 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.834 3.339 7.333 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.129 3.103 9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.570 1.506 8.885 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.917 3.096 10.829 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.411 2.375 11.395 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.661 0.149 10.646 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.201 0.841 9.967 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.615 -0.082 12.108 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.578 1.663 12.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.708 0.548 14.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.738 1.624 13.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.885 -0.049 13.055 1.00 0.00 H new ATOM 248 N ARG A 19 -2.582 4.832 8.234 1.00 0.00 N ATOM 249 CA ARG A 19 -1.925 6.053 8.681 1.00 0.00 C ATOM 250 C ARG A 19 -1.779 7.044 7.530 1.00 0.00 C ATOM 251 O ARG A 19 -2.042 6.712 6.373 1.00 0.00 O ATOM 252 CB ARG A 19 -0.549 5.732 9.268 1.00 0.00 C ATOM 253 CG ARG A 19 -0.610 5.092 10.645 1.00 0.00 C ATOM 254 CD ARG A 19 0.761 5.057 11.304 1.00 0.00 C ATOM 255 NE ARG A 19 0.669 5.091 12.761 1.00 0.00 N ATOM 256 CZ ARG A 19 0.484 4.011 13.512 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.372 2.818 12.946 1.00 0.00 N ATOM 258 NH2 ARG A 19 0.410 4.124 14.831 1.00 0.00 N ATOM 0 H ARG A 19 -2.115 4.361 7.460 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.545 6.507 9.454 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.020 5.063 8.589 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.034 6.651 9.329 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.304 5.648 11.275 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.000 4.078 10.559 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.289 4.155 10.995 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.351 5.906 10.958 1.00 0.00 H new ATOM 0 HE ARG A 19 0.751 5.994 13.228 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.428 2.728 11.932 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.230 1.990 13.525 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.495 5.041 15.270 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.268 3.294 15.407 1.00 0.00 H new ATOM 272 N LEU A 20 -1.358 8.262 7.853 1.00 0.00 N ATOM 273 CA LEU A 20 -1.177 9.302 6.847 1.00 0.00 C ATOM 274 C LEU A 20 -2.487 9.591 6.121 1.00 0.00 C ATOM 275 O LEU A 20 -2.543 9.589 4.890 1.00 0.00 O ATOM 276 CB LEU A 20 -0.105 8.883 5.839 1.00 0.00 C ATOM 277 CG LEU A 20 1.316 8.745 6.389 1.00 0.00 C ATOM 278 CD1 LEU A 20 2.098 7.712 5.594 1.00 0.00 C ATOM 279 CD2 LEU A 20 2.029 10.090 6.367 1.00 0.00 C ATOM 0 H LEU A 20 -1.135 8.554 8.805 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.855 10.211 7.354 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.399 7.928 5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.091 9.613 5.030 1.00 0.00 H new ATOM 0 HG LEU A 20 1.254 8.406 7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.106 7.628 6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.598 6.746 5.661 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.152 8.021 4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.038 9.973 6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.080 10.458 5.342 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.479 10.803 6.981 1.00 0.00 H new ATOM 291 N THR A 21 -3.542 9.842 6.891 1.00 0.00 N ATOM 292 CA THR A 21 -4.851 10.134 6.322 1.00 0.00 C ATOM 293 C THR A 21 -4.729 11.026 5.092 1.00 0.00 C ATOM 294 O THR A 21 -5.534 10.932 4.164 1.00 0.00 O ATOM 295 CB THR A 21 -5.769 10.820 7.351 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.928 9.984 8.502 1.00 0.00 O ATOM 297 CG2 THR A 21 -7.132 11.120 6.746 1.00 0.00 C ATOM 0 H THR A 21 -3.514 9.849 7.911 1.00 0.00 H new ATOM 0 HA THR A 21 -5.291 9.180 6.033 1.00 0.00 H new ATOM 0 HB THR A 21 -5.304 11.761 7.647 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.512 10.429 9.151 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.762 11.604 7.492 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.012 11.781 5.888 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.600 10.190 6.424 1.00 0.00 H new ATOM 305 N ARG A 22 -3.720 11.890 5.091 1.00 0.00 N ATOM 306 CA ARG A 22 -3.494 12.799 3.974 1.00 0.00 C ATOM 307 C ARG A 22 -2.383 12.279 3.065 1.00 0.00 C ATOM 308 O ARG A 22 -1.450 13.009 2.730 1.00 0.00 O ATOM 309 CB ARG A 22 -3.136 14.194 4.487 1.00 0.00 C ATOM 310 CG ARG A 22 -1.872 14.227 5.332 1.00 0.00 C ATOM 311 CD ARG A 22 -1.898 15.372 6.332 1.00 0.00 C ATOM 312 NE ARG A 22 -1.319 16.594 5.780 1.00 0.00 N ATOM 313 CZ ARG A 22 -1.504 17.798 6.308 1.00 0.00 C ATOM 314 NH1 ARG A 22 -2.248 17.941 7.397 1.00 0.00 N ATOM 315 NH2 ARG A 22 -0.944 18.863 5.748 1.00 0.00 N ATOM 0 H ARG A 22 -3.046 11.980 5.851 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.416 12.858 3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.012 14.864 3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.968 14.579 5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.764 13.281 5.863 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.002 14.329 4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.927 15.564 6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.349 15.083 7.228 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.741 16.518 4.943 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.679 17.125 7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.389 18.867 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.371 18.757 4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.087 19.787 6.155 1.00 0.00 H new ATOM 329 N SER A 23 -2.492 11.014 2.671 1.00 0.00 N ATOM 330 CA SER A 23 -1.495 10.395 1.807 1.00 0.00 C ATOM 331 C SER A 23 -1.999 10.311 0.369 1.00 0.00 C ATOM 332 O SER A 23 -3.136 9.906 0.121 1.00 0.00 O ATOM 333 CB SER A 23 -1.143 8.997 2.318 1.00 0.00 C ATOM 334 OG SER A 23 -2.159 8.064 1.993 1.00 0.00 O ATOM 0 H SER A 23 -3.261 10.398 2.937 1.00 0.00 H new ATOM 0 HA SER A 23 -0.600 11.016 1.824 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.197 8.675 1.883 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.004 9.026 3.399 1.00 0.00 H new ATOM 0 HG SER A 23 -1.873 7.521 1.229 1.00 0.00 H new ATOM 340 N LEU A 24 -1.148 10.697 -0.574 1.00 0.00 N ATOM 341 CA LEU A 24 -1.506 10.667 -1.988 1.00 0.00 C ATOM 342 C LEU A 24 -2.433 9.494 -2.290 1.00 0.00 C ATOM 343 O LEU A 24 -3.572 9.683 -2.717 1.00 0.00 O ATOM 344 CB LEU A 24 -0.247 10.572 -2.851 1.00 0.00 C ATOM 345 CG LEU A 24 -0.311 11.266 -4.212 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.041 11.210 -4.905 1.00 0.00 C ATOM 347 CD2 LEU A 24 -1.386 10.632 -5.084 1.00 0.00 C ATOM 0 H LEU A 24 -0.204 11.035 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.032 11.592 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.587 10.994 -2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.021 9.518 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.571 12.312 -4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.975 11.709 -5.872 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.787 11.711 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.331 10.170 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.417 11.138 -6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.157 9.577 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.355 10.726 -4.593 1.00 0.00 H new ATOM 359 N CYS A 25 -1.938 8.282 -2.062 1.00 0.00 N ATOM 360 CA CYS A 25 -2.722 7.078 -2.307 1.00 0.00 C ATOM 361 C CYS A 25 -2.693 6.153 -1.093 1.00 0.00 C ATOM 362 O CYS A 25 -1.721 6.132 -0.339 1.00 0.00 O ATOM 363 CB CYS A 25 -2.190 6.339 -3.537 1.00 0.00 C ATOM 364 SG CYS A 25 -0.466 5.773 -3.376 1.00 0.00 S ATOM 0 H CYS A 25 -0.997 8.108 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.754 7.378 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.827 5.477 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.266 6.996 -4.403 1.00 0.00 H new ATOM 369 N ALA A 26 -3.766 5.391 -0.911 1.00 0.00 N ATOM 370 CA ALA A 26 -3.863 4.463 0.209 1.00 0.00 C ATOM 371 C ALA A 26 -3.337 3.083 -0.174 1.00 0.00 C ATOM 372 O ALA A 26 -3.531 2.624 -1.299 1.00 0.00 O ATOM 373 CB ALA A 26 -5.303 4.366 0.691 1.00 0.00 C ATOM 0 H ALA A 26 -4.581 5.398 -1.525 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.245 4.846 1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.361 3.670 1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.646 5.349 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.936 4.010 -0.122 1.00 0.00 H new ATOM 379 N CYS A 27 -2.671 2.427 0.770 1.00 0.00 N ATOM 380 CA CYS A 27 -2.115 1.100 0.532 1.00 0.00 C ATOM 381 C CYS A 27 -2.809 0.056 1.404 1.00 0.00 C ATOM 382 O CYS A 27 -2.163 -0.832 1.958 1.00 0.00 O ATOM 383 CB CYS A 27 -0.611 1.096 0.812 1.00 0.00 C ATOM 384 SG CYS A 27 0.365 2.097 -0.357 1.00 0.00 S ATOM 0 H CYS A 27 -2.503 2.793 1.707 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.283 0.845 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.439 1.466 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.250 0.068 0.784 1.00 0.00 H new ATOM 389 N SER A 28 -4.128 0.171 1.518 1.00 0.00 N ATOM 390 CA SER A 28 -4.908 -0.760 2.325 1.00 0.00 C ATOM 391 C SER A 28 -5.929 -1.500 1.464 1.00 0.00 C ATOM 392 O SER A 28 -6.150 -1.149 0.305 1.00 0.00 O ATOM 393 CB SER A 28 -5.622 -0.015 3.454 1.00 0.00 C ATOM 394 OG SER A 28 -6.380 1.072 2.951 1.00 0.00 O ATOM 0 H SER A 28 -4.679 0.899 1.062 1.00 0.00 H new ATOM 0 HA SER A 28 -4.224 -1.490 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.277 -0.702 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.889 0.351 4.173 1.00 0.00 H new ATOM 0 HG SER A 28 -6.827 1.530 3.693 1.00 0.00 H new ATOM 400 N ASP A 29 -6.548 -2.523 2.042 1.00 0.00 N ATOM 401 CA ASP A 29 -7.547 -3.314 1.330 1.00 0.00 C ATOM 402 C ASP A 29 -8.924 -2.667 1.431 1.00 0.00 C ATOM 403 O ASP A 29 -9.947 -3.334 1.274 1.00 0.00 O ATOM 404 CB ASP A 29 -7.594 -4.736 1.887 1.00 0.00 C ATOM 405 CG ASP A 29 -7.221 -4.796 3.355 1.00 0.00 C ATOM 406 OD1 ASP A 29 -7.710 -3.945 4.126 1.00 0.00 O ATOM 407 OD2 ASP A 29 -6.438 -5.693 3.734 1.00 0.00 O ATOM 0 H ASP A 29 -6.376 -2.825 3.001 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.262 -3.355 0.279 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.596 -5.142 1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.915 -5.369 1.316 1.00 0.00 H new ATOM 412 N ASP A 30 -8.944 -1.366 1.699 1.00 0.00 N ATOM 413 CA ASP A 30 -10.197 -0.629 1.823 1.00 0.00 C ATOM 414 C ASP A 30 -10.354 0.371 0.682 1.00 0.00 C ATOM 415 O ASP A 30 -11.468 0.658 0.244 1.00 0.00 O ATOM 416 CB ASP A 30 -10.254 0.099 3.167 1.00 0.00 C ATOM 417 CG ASP A 30 -10.373 -0.856 4.338 1.00 0.00 C ATOM 418 OD1 ASP A 30 -10.966 -1.941 4.161 1.00 0.00 O ATOM 419 OD2 ASP A 30 -9.874 -0.519 5.432 1.00 0.00 O ATOM 0 H ASP A 30 -8.107 -0.800 1.835 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.018 -1.344 1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.356 0.706 3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.103 0.782 3.171 1.00 0.00 H new ATOM 424 N CYS A 31 -9.232 0.898 0.204 1.00 0.00 N ATOM 425 CA CYS A 31 -9.244 1.867 -0.885 1.00 0.00 C ATOM 426 C CYS A 31 -9.691 1.214 -2.189 1.00 0.00 C ATOM 427 O CYS A 31 -10.130 1.892 -3.118 1.00 0.00 O ATOM 428 CB CYS A 31 -7.855 2.484 -1.062 1.00 0.00 C ATOM 429 SG CYS A 31 -6.506 1.265 -1.162 1.00 0.00 S ATOM 0 H CYS A 31 -8.302 0.670 0.554 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.954 2.653 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.851 3.089 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.660 3.158 -0.228 1.00 0.00 H new ATOM 434 N LYS A 32 -9.578 -0.109 -2.251 1.00 0.00 N ATOM 435 CA LYS A 32 -9.971 -0.856 -3.440 1.00 0.00 C ATOM 436 C LYS A 32 -11.418 -0.556 -3.817 1.00 0.00 C ATOM 437 O LYS A 32 -11.754 -0.455 -4.997 1.00 0.00 O ATOM 438 CB LYS A 32 -9.796 -2.358 -3.205 1.00 0.00 C ATOM 439 CG LYS A 32 -8.344 -2.798 -3.135 1.00 0.00 C ATOM 440 CD LYS A 32 -8.168 -4.224 -3.629 1.00 0.00 C ATOM 441 CE LYS A 32 -8.355 -5.230 -2.503 1.00 0.00 C ATOM 442 NZ LYS A 32 -7.272 -5.131 -1.486 1.00 0.00 N ATOM 0 H LYS A 32 -9.217 -0.686 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.327 -0.545 -4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.295 -2.632 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.294 -2.903 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.730 -2.126 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.989 -2.722 -2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.887 -4.427 -4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.174 -4.341 -4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.320 -5.064 -2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.374 -6.238 -2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.663 -5.324 -0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.529 -5.826 -1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.866 -4.174 -1.503 1.00 0.00 H new ATOM 456 N ASP A 33 -12.271 -0.413 -2.808 1.00 0.00 N ATOM 457 CA ASP A 33 -13.681 -0.121 -3.033 1.00 0.00 C ATOM 458 C ASP A 33 -13.865 1.300 -3.557 1.00 0.00 C ATOM 459 O ASP A 33 -14.432 1.508 -4.629 1.00 0.00 O ATOM 460 CB ASP A 33 -14.477 -0.308 -1.740 1.00 0.00 C ATOM 461 CG ASP A 33 -14.798 -1.764 -1.464 1.00 0.00 C ATOM 462 OD1 ASP A 33 -15.332 -2.435 -2.372 1.00 0.00 O ATOM 463 OD2 ASP A 33 -14.518 -2.231 -0.341 1.00 0.00 O ATOM 0 H ASP A 33 -12.009 -0.495 -1.826 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.055 -0.817 -3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -13.909 0.101 -0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.405 0.260 -1.802 1.00 0.00 H new ATOM 468 N GLN A 34 -13.383 2.274 -2.791 1.00 0.00 N ATOM 469 CA GLN A 34 -13.497 3.676 -3.177 1.00 0.00 C ATOM 470 C GLN A 34 -12.813 3.928 -4.517 1.00 0.00 C ATOM 471 O GLN A 34 -13.452 4.349 -5.482 1.00 0.00 O ATOM 472 CB GLN A 34 -12.883 4.574 -2.102 1.00 0.00 C ATOM 473 CG GLN A 34 -13.750 4.717 -0.861 1.00 0.00 C ATOM 474 CD GLN A 34 -14.728 5.870 -0.963 1.00 0.00 C ATOM 475 OE1 GLN A 34 -14.740 6.604 -1.951 1.00 0.00 O ATOM 476 NE2 GLN A 34 -15.557 6.035 0.062 1.00 0.00 N ATOM 0 H GLN A 34 -12.910 2.118 -1.901 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.556 3.914 -3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.913 4.169 -1.813 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.703 5.562 -2.525 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.302 3.791 -0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.111 4.864 0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.512 5.403 0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.238 6.794 0.050 1.00 0.00 H new ATOM 485 N GLY A 35 -11.511 3.669 -4.571 1.00 0.00 N ATOM 486 CA GLY A 35 -10.762 3.875 -5.797 1.00 0.00 C ATOM 487 C GLY A 35 -9.577 4.799 -5.605 1.00 0.00 C ATOM 488 O GLY A 35 -9.366 5.720 -6.395 1.00 0.00 O ATOM 0 H GLY A 35 -10.960 3.320 -3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.412 2.913 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.423 4.291 -6.557 1.00 0.00 H new ATOM 492 N ASP A 36 -8.802 4.555 -4.554 1.00 0.00 N ATOM 493 CA ASP A 36 -7.632 5.374 -4.260 1.00 0.00 C ATOM 494 C ASP A 36 -6.366 4.522 -4.235 1.00 0.00 C ATOM 495 O ASP A 36 -5.262 5.027 -4.443 1.00 0.00 O ATOM 496 CB ASP A 36 -7.807 6.089 -2.920 1.00 0.00 C ATOM 497 CG ASP A 36 -7.015 7.379 -2.844 1.00 0.00 C ATOM 498 OD1 ASP A 36 -7.269 8.279 -3.672 1.00 0.00 O ATOM 499 OD2 ASP A 36 -6.140 7.489 -1.959 1.00 0.00 O ATOM 0 H ASP A 36 -8.963 3.796 -3.891 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.532 6.119 -5.049 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.864 6.305 -2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.493 5.426 -2.114 1.00 0.00 H new ATOM 504 N CYS A 37 -6.533 3.229 -3.979 1.00 0.00 N ATOM 505 CA CYS A 37 -5.406 2.308 -3.925 1.00 0.00 C ATOM 506 C CYS A 37 -4.340 2.691 -4.948 1.00 0.00 C ATOM 507 O CYS A 37 -4.646 2.948 -6.112 1.00 0.00 O ATOM 508 CB CYS A 37 -5.878 0.874 -4.178 1.00 0.00 C ATOM 509 SG CYS A 37 -6.793 0.137 -2.785 1.00 0.00 S ATOM 0 H CYS A 37 -7.440 2.796 -3.806 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.968 2.369 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.514 0.863 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.011 0.251 -4.400 1.00 0.00 H new ATOM 514 N CYS A 38 -3.088 2.728 -4.504 1.00 0.00 N ATOM 515 CA CYS A 38 -1.976 3.080 -5.379 1.00 0.00 C ATOM 516 C CYS A 38 -1.964 2.198 -6.625 1.00 0.00 C ATOM 517 O CYS A 38 -2.124 0.981 -6.536 1.00 0.00 O ATOM 518 CB CYS A 38 -0.649 2.944 -4.631 1.00 0.00 C ATOM 519 SG CYS A 38 -0.606 3.808 -3.028 1.00 0.00 S ATOM 0 H CYS A 38 -2.818 2.518 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.105 4.117 -5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.444 1.886 -4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.152 3.330 -5.261 1.00 0.00 H new ATOM 524 N ILE A 39 -1.773 2.822 -7.783 1.00 0.00 N ATOM 525 CA ILE A 39 -1.737 2.094 -9.044 1.00 0.00 C ATOM 526 C ILE A 39 -0.928 0.808 -8.916 1.00 0.00 C ATOM 527 O ILE A 39 -1.232 -0.196 -9.558 1.00 0.00 O ATOM 528 CB ILE A 39 -1.139 2.954 -10.173 1.00 0.00 C ATOM 529 CG1 ILE A 39 -1.146 2.178 -11.492 1.00 0.00 C ATOM 530 CG2 ILE A 39 0.274 3.389 -9.815 1.00 0.00 C ATOM 531 CD1 ILE A 39 -0.910 3.049 -12.706 1.00 0.00 C ATOM 0 H ILE A 39 -1.641 3.829 -7.873 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.769 1.846 -9.294 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.753 3.847 -10.295 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.378 1.406 -11.454 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.104 1.670 -11.600 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.683 3.996 -10.622 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.253 3.975 -8.896 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.900 2.509 -9.670 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.928 2.433 -13.605 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.692 3.805 -12.769 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.061 3.537 -12.620 1.00 0.00 H new ATOM 543 N ASN A 40 0.105 0.847 -8.080 1.00 0.00 N ATOM 544 CA ASN A 40 0.958 -0.316 -7.864 1.00 0.00 C ATOM 545 C ASN A 40 0.693 -0.941 -6.498 1.00 0.00 C ATOM 546 O ASN A 40 1.624 -1.273 -5.765 1.00 0.00 O ATOM 547 CB ASN A 40 2.432 0.079 -7.979 1.00 0.00 C ATOM 548 CG ASN A 40 3.314 -1.089 -8.376 1.00 0.00 C ATOM 549 OD1 ASN A 40 3.077 -1.744 -9.391 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.339 -1.355 -7.574 1.00 0.00 N ATOM 0 H ASN A 40 0.371 1.671 -7.541 1.00 0.00 H new ATOM 0 HA ASN A 40 0.724 -1.054 -8.632 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.535 0.876 -8.716 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.773 0.481 -7.025 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.968 -2.129 -7.789 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.497 -0.785 -6.743 1.00 0.00 H new ATOM 557 N TYR A 41 -0.583 -1.098 -6.164 1.00 0.00 N ATOM 558 CA TYR A 41 -0.972 -1.681 -4.885 1.00 0.00 C ATOM 559 C TYR A 41 -0.853 -3.202 -4.922 1.00 0.00 C ATOM 560 O TYR A 41 -0.297 -3.815 -4.010 1.00 0.00 O ATOM 561 CB TYR A 41 -2.404 -1.278 -4.532 1.00 0.00 C ATOM 562 CG TYR A 41 -2.932 -1.952 -3.285 1.00 0.00 C ATOM 563 CD1 TYR A 41 -2.392 -1.667 -2.036 1.00 0.00 C ATOM 564 CD2 TYR A 41 -3.970 -2.873 -3.354 1.00 0.00 C ATOM 565 CE1 TYR A 41 -2.871 -2.280 -0.894 1.00 0.00 C ATOM 566 CE2 TYR A 41 -4.456 -3.489 -2.218 1.00 0.00 C ATOM 567 CZ TYR A 41 -3.903 -3.189 -0.991 1.00 0.00 C ATOM 568 OH TYR A 41 -4.383 -3.803 0.144 1.00 0.00 O ATOM 0 H TYR A 41 -1.366 -0.830 -6.761 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.296 -1.300 -4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.446 -0.197 -4.396 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.058 -1.519 -5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.584 -0.954 -1.957 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.405 -3.111 -4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.440 -2.048 0.069 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.264 -4.202 -2.290 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.110 -4.414 -0.097 1.00 0.00 H new ATOM 578 N SER A 42 -1.380 -3.805 -5.982 1.00 0.00 N ATOM 579 CA SER A 42 -1.337 -5.254 -6.138 1.00 0.00 C ATOM 580 C SER A 42 0.085 -5.727 -6.426 1.00 0.00 C ATOM 581 O SER A 42 0.664 -6.494 -5.655 1.00 0.00 O ATOM 582 CB SER A 42 -2.271 -5.695 -7.266 1.00 0.00 C ATOM 583 OG SER A 42 -1.969 -7.012 -7.692 1.00 0.00 O ATOM 0 H SER A 42 -1.842 -3.312 -6.746 1.00 0.00 H new ATOM 0 HA SER A 42 -1.670 -5.705 -5.203 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.305 -5.648 -6.925 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.181 -5.008 -8.107 1.00 0.00 H new ATOM 0 HG SER A 42 -2.581 -7.271 -8.412 1.00 0.00 H new ATOM 589 N SER A 43 0.641 -5.265 -7.541 1.00 0.00 N ATOM 590 CA SER A 43 1.993 -5.643 -7.934 1.00 0.00 C ATOM 591 C SER A 43 2.901 -5.761 -6.713 1.00 0.00 C ATOM 592 O SER A 43 3.762 -6.639 -6.648 1.00 0.00 O ATOM 593 CB SER A 43 2.568 -4.618 -8.914 1.00 0.00 C ATOM 594 OG SER A 43 3.791 -5.072 -9.468 1.00 0.00 O ATOM 0 H SER A 43 0.176 -4.628 -8.188 1.00 0.00 H new ATOM 0 HA SER A 43 1.944 -6.615 -8.424 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.850 -4.432 -9.713 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.727 -3.670 -8.401 1.00 0.00 H new ATOM 0 HG SER A 43 4.137 -4.400 -10.092 1.00 0.00 H new ATOM 600 N VAL A 44 2.702 -4.870 -5.748 1.00 0.00 N ATOM 601 CA VAL A 44 3.501 -4.873 -4.529 1.00 0.00 C ATOM 602 C VAL A 44 2.890 -5.789 -3.473 1.00 0.00 C ATOM 603 O VAL A 44 3.572 -6.646 -2.910 1.00 0.00 O ATOM 604 CB VAL A 44 3.638 -3.454 -3.943 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.437 -3.486 -2.649 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.283 -2.521 -4.956 1.00 0.00 C ATOM 0 H VAL A 44 1.994 -4.137 -5.787 1.00 0.00 H new ATOM 0 HA VAL A 44 4.490 -5.244 -4.800 1.00 0.00 H new ATOM 0 HB VAL A 44 2.642 -3.074 -3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.524 -2.475 -2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.929 -4.121 -1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.432 -3.885 -2.846 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.372 -1.523 -4.526 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.274 -2.894 -5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.666 -2.476 -5.853 1.00 0.00 H new ATOM 616 N CYS A 45 1.601 -5.603 -3.211 1.00 0.00 N ATOM 617 CA CYS A 45 0.897 -6.412 -2.225 1.00 0.00 C ATOM 618 C CYS A 45 0.471 -7.750 -2.822 1.00 0.00 C ATOM 619 O CYS A 45 1.056 -8.789 -2.519 1.00 0.00 O ATOM 620 CB CYS A 45 -0.331 -5.662 -1.701 1.00 0.00 C ATOM 621 SG CYS A 45 0.047 -4.032 -0.979 1.00 0.00 S ATOM 0 H CYS A 45 1.023 -4.898 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 45 1.579 -6.604 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.039 -5.530 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.825 -6.276 -0.948 1.00 0.00 H new ATOM 626 N GLN A 46 -0.551 -7.715 -3.671 1.00 0.00 N ATOM 627 CA GLN A 46 -1.055 -8.925 -4.310 1.00 0.00 C ATOM 628 C GLN A 46 -0.181 -9.318 -5.496 1.00 0.00 C ATOM 629 O GLN A 46 -0.684 -9.668 -6.563 1.00 0.00 O ATOM 630 CB GLN A 46 -2.498 -8.719 -4.772 1.00 0.00 C ATOM 631 CG GLN A 46 -3.458 -8.386 -3.641 1.00 0.00 C ATOM 632 CD GLN A 46 -3.934 -9.619 -2.897 1.00 0.00 C ATOM 633 OE1 GLN A 46 -3.432 -9.941 -1.821 1.00 0.00 O ATOM 634 NE2 GLN A 46 -4.910 -10.315 -3.470 1.00 0.00 N ATOM 0 H GLN A 46 -1.046 -6.862 -3.932 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.027 -9.732 -3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.524 -7.915 -5.508 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.842 -9.623 -5.275 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.967 -7.710 -2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.320 -7.855 -4.045 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.297 -10.011 -4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.273 -11.154 -3.016 1.00 0.00 H new ATOM 643 N GLY A 47 1.134 -9.258 -5.301 1.00 0.00 N ATOM 644 CA GLY A 47 2.057 -9.611 -6.363 1.00 0.00 C ATOM 645 C GLY A 47 2.889 -10.833 -6.027 1.00 0.00 C ATOM 646 O GLY A 47 2.735 -11.885 -6.645 1.00 0.00 O ATOM 0 H GLY A 47 1.575 -8.971 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.497 -9.797 -7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.719 -8.768 -6.560 1.00 0.00 H new