USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 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 Single : A 9 THR OG1 : rot -33:sc= 0.0717 USER MOD Single : A 11 ASN : amide:sc= -0.463 K(o=-0.46,f=-4.2!) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.486 (180deg=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 18:sc= 0.467 USER MOD Single : A 28 SER OG : rot 108:sc= 0.42 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 40 ASN : amide:sc= -3.31 K(o=-3.3,f=-15!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.933 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.710 5.096 -4.453 1.00 0.00 N ATOM 91 CA THR A 9 3.990 3.670 -4.337 1.00 0.00 C ATOM 92 C THR A 9 3.591 3.142 -2.965 1.00 0.00 C ATOM 93 O THR A 9 3.410 3.911 -2.020 1.00 0.00 O ATOM 94 CB THR A 9 5.482 3.370 -4.577 1.00 0.00 C ATOM 95 OG1 THR A 9 6.285 4.100 -3.643 1.00 0.00 O ATOM 96 CG2 THR A 9 5.887 3.738 -5.997 1.00 0.00 C ATOM 0 HA THR A 9 3.398 3.168 -5.102 1.00 0.00 H new ATOM 0 HB THR A 9 5.642 2.301 -4.436 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.852 4.955 -3.438 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.944 3.517 -6.143 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.295 3.159 -6.706 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.712 4.801 -6.161 1.00 0.00 H new ATOM 104 N CYS A 10 3.455 1.824 -2.860 1.00 0.00 N ATOM 105 CA CYS A 10 3.078 1.191 -1.603 1.00 0.00 C ATOM 106 C CYS A 10 4.112 0.149 -1.186 1.00 0.00 C ATOM 107 O CYS A 10 4.894 -0.327 -2.008 1.00 0.00 O ATOM 108 CB CYS A 10 1.702 0.536 -1.731 1.00 0.00 C ATOM 109 SG CYS A 10 0.307 1.683 -1.492 1.00 0.00 S ATOM 0 H CYS A 10 3.601 1.173 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 10 3.036 1.963 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.619 0.080 -2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.625 -0.269 -1.000 1.00 0.00 H new ATOM 114 N ASN A 11 4.109 -0.200 0.097 1.00 0.00 N ATOM 115 CA ASN A 11 5.047 -1.184 0.623 1.00 0.00 C ATOM 116 C ASN A 11 4.309 -2.412 1.149 1.00 0.00 C ATOM 117 O ASN A 11 3.181 -2.312 1.634 1.00 0.00 O ATOM 118 CB ASN A 11 5.894 -0.567 1.737 1.00 0.00 C ATOM 119 CG ASN A 11 7.206 -1.300 1.940 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.226 -2.513 2.156 1.00 0.00 O ATOM 121 ND2 ASN A 11 8.311 -0.567 1.870 1.00 0.00 N ATOM 0 H ASN A 11 3.467 0.184 0.791 1.00 0.00 H new ATOM 0 HA ASN A 11 5.702 -1.497 -0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.097 0.477 1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.328 -0.577 2.668 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.223 -1.006 1.997 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.248 0.435 1.689 1.00 0.00 H new ATOM 128 N LYS A 12 4.954 -3.570 1.054 1.00 0.00 N ATOM 129 CA LYS A 12 4.361 -4.817 1.522 1.00 0.00 C ATOM 130 C LYS A 12 3.633 -4.610 2.846 1.00 0.00 C ATOM 131 O LYS A 12 2.464 -4.970 2.986 1.00 0.00 O ATOM 132 CB LYS A 12 5.440 -5.890 1.682 1.00 0.00 C ATOM 133 CG LYS A 12 4.889 -7.303 1.747 1.00 0.00 C ATOM 134 CD LYS A 12 5.906 -8.322 1.261 1.00 0.00 C ATOM 135 CE LYS A 12 5.783 -8.562 -0.236 1.00 0.00 C ATOM 136 NZ LYS A 12 6.368 -7.445 -1.026 1.00 0.00 N ATOM 0 H LYS A 12 5.888 -3.671 0.657 1.00 0.00 H new ATOM 0 HA LYS A 12 3.636 -5.148 0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.137 -5.819 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.008 -5.689 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.602 -7.535 2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.986 -7.371 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.912 -7.973 1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.764 -9.262 1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.285 -9.493 -0.497 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.732 -8.682 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.560 -7.769 -1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.697 -6.651 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.256 -7.134 -0.582 1.00 0.00 H new ATOM 150 N PHE A 13 4.332 -4.028 3.815 1.00 0.00 N ATOM 151 CA PHE A 13 3.751 -3.773 5.128 1.00 0.00 C ATOM 152 C PHE A 13 2.554 -2.834 5.021 1.00 0.00 C ATOM 153 O PHE A 13 1.490 -3.101 5.580 1.00 0.00 O ATOM 154 CB PHE A 13 4.802 -3.173 6.065 1.00 0.00 C ATOM 155 CG PHE A 13 5.947 -4.101 6.354 1.00 0.00 C ATOM 156 CD1 PHE A 13 5.839 -5.071 7.337 1.00 0.00 C ATOM 157 CD2 PHE A 13 7.132 -4.002 5.643 1.00 0.00 C ATOM 158 CE1 PHE A 13 6.892 -5.925 7.606 1.00 0.00 C ATOM 159 CE2 PHE A 13 8.189 -4.853 5.907 1.00 0.00 C ATOM 160 CZ PHE A 13 8.068 -5.817 6.888 1.00 0.00 C ATOM 0 H PHE A 13 5.301 -3.724 3.716 1.00 0.00 H new ATOM 0 HA PHE A 13 3.408 -4.723 5.537 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.191 -2.256 5.622 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.324 -2.895 7.004 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.922 -5.161 7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.231 -3.251 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.796 -6.676 8.376 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.108 -4.764 5.347 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.891 -6.485 7.094 1.00 0.00 H new ATOM 170 N ARG A 14 2.735 -1.734 4.298 1.00 0.00 N ATOM 171 CA ARG A 14 1.670 -0.754 4.117 1.00 0.00 C ATOM 172 C ARG A 14 0.349 -1.442 3.788 1.00 0.00 C ATOM 173 O ARG A 14 -0.708 -1.053 4.287 1.00 0.00 O ATOM 174 CB ARG A 14 2.037 0.230 3.005 1.00 0.00 C ATOM 175 CG ARG A 14 3.263 1.071 3.317 1.00 0.00 C ATOM 176 CD ARG A 14 2.935 2.197 4.285 1.00 0.00 C ATOM 177 NE ARG A 14 2.111 3.231 3.665 1.00 0.00 N ATOM 178 CZ ARG A 14 2.566 4.083 2.753 1.00 0.00 C ATOM 179 NH1 ARG A 14 3.829 4.023 2.356 1.00 0.00 N ATOM 180 NH2 ARG A 14 1.754 4.996 2.233 1.00 0.00 N ATOM 0 H ARG A 14 3.609 -1.499 3.828 1.00 0.00 H new ATOM 0 HA ARG A 14 1.551 -0.206 5.052 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.212 -0.325 2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.190 0.891 2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.041 0.438 3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.663 1.489 2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.414 1.790 5.151 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.861 2.642 4.650 1.00 0.00 H new ATOM 0 HE ARG A 14 1.134 3.303 3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.455 3.321 2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.175 4.679 1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.781 5.043 2.534 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.104 5.650 1.533 1.00 0.00 H new ATOM 194 N CYS A 15 0.414 -2.466 2.943 1.00 0.00 N ATOM 195 CA CYS A 15 -0.776 -3.208 2.546 1.00 0.00 C ATOM 196 C CYS A 15 -1.589 -3.628 3.767 1.00 0.00 C ATOM 197 O CYS A 15 -1.061 -4.231 4.699 1.00 0.00 O ATOM 198 CB CYS A 15 -0.385 -4.441 1.731 1.00 0.00 C ATOM 199 SG CYS A 15 0.682 -4.080 0.299 1.00 0.00 S ATOM 0 H CYS A 15 1.280 -2.801 2.520 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.392 -2.554 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.128 -5.147 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.292 -4.933 1.380 1.00 0.00 H new ATOM 204 N GLY A 16 -2.878 -3.302 3.753 1.00 0.00 N ATOM 205 CA GLY A 16 -3.743 -3.652 4.864 1.00 0.00 C ATOM 206 C GLY A 16 -3.533 -2.756 6.069 1.00 0.00 C ATOM 207 O GLY A 16 -3.569 -3.218 7.208 1.00 0.00 O ATOM 0 H GLY A 16 -3.338 -2.802 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.783 -3.588 4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.561 -4.688 5.150 1.00 0.00 H new ATOM 211 N GLU A 17 -3.312 -1.470 5.815 1.00 0.00 N ATOM 212 CA GLU A 17 -3.092 -0.507 6.889 1.00 0.00 C ATOM 213 C GLU A 17 -4.348 0.321 7.141 1.00 0.00 C ATOM 214 O GLU A 17 -5.224 0.421 6.282 1.00 0.00 O ATOM 215 CB GLU A 17 -1.920 0.414 6.546 1.00 0.00 C ATOM 216 CG GLU A 17 -2.127 1.213 5.270 1.00 0.00 C ATOM 217 CD GLU A 17 -2.824 2.537 5.518 1.00 0.00 C ATOM 218 OE1 GLU A 17 -2.570 3.153 6.575 1.00 0.00 O ATOM 219 OE2 GLU A 17 -3.624 2.957 4.656 1.00 0.00 O ATOM 0 H GLU A 17 -3.280 -1.071 4.877 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.854 -1.061 7.797 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.756 1.104 7.374 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.015 -0.185 6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.161 1.398 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.715 0.623 4.567 1.00 0.00 H new ATOM 226 N LYS A 18 -4.429 0.916 8.327 1.00 0.00 N ATOM 227 CA LYS A 18 -5.576 1.738 8.694 1.00 0.00 C ATOM 228 C LYS A 18 -5.125 3.053 9.322 1.00 0.00 C ATOM 229 O LYS A 18 -5.773 3.574 10.229 1.00 0.00 O ATOM 230 CB LYS A 18 -6.480 0.981 9.669 1.00 0.00 C ATOM 231 CG LYS A 18 -7.002 -0.336 9.118 1.00 0.00 C ATOM 232 CD LYS A 18 -8.300 -0.145 8.353 1.00 0.00 C ATOM 233 CE LYS A 18 -8.998 -1.471 8.098 1.00 0.00 C ATOM 234 NZ LYS A 18 -9.879 -1.414 6.898 1.00 0.00 N ATOM 0 H LYS A 18 -3.713 0.844 9.050 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.136 1.962 7.786 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.927 0.787 10.588 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.326 1.615 9.934 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.253 -0.779 8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.161 -1.037 9.938 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.962 0.513 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.094 0.347 7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.252 -2.254 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.591 -1.743 8.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.336 -2.338 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.607 -0.684 7.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.309 -1.180 6.060 1.00 0.00 H new ATOM 248 N ARG A 19 -4.011 3.586 8.830 1.00 0.00 N ATOM 249 CA ARG A 19 -3.474 4.841 9.342 1.00 0.00 C ATOM 250 C ARG A 19 -2.737 5.606 8.245 1.00 0.00 C ATOM 251 O ARG A 19 -1.650 5.212 7.821 1.00 0.00 O ATOM 252 CB ARG A 19 -2.528 4.574 10.515 1.00 0.00 C ATOM 253 CG ARG A 19 -3.220 3.986 11.733 1.00 0.00 C ATOM 254 CD ARG A 19 -3.263 2.468 11.670 1.00 0.00 C ATOM 255 NE ARG A 19 -4.425 1.923 12.367 1.00 0.00 N ATOM 256 CZ ARG A 19 -4.481 0.686 12.849 1.00 0.00 C ATOM 257 NH1 ARG A 19 -3.446 -0.130 12.709 1.00 0.00 N ATOM 258 NH2 ARG A 19 -5.575 0.264 13.471 1.00 0.00 N ATOM 0 H ARG A 19 -3.463 3.168 8.078 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.309 5.450 9.688 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.742 3.892 10.189 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.042 5.508 10.799 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.697 4.299 12.637 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.235 4.377 11.800 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.283 2.149 10.628 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.353 2.061 12.110 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.239 2.525 12.491 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.604 0.191 12.231 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.491 -1.079 13.080 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.373 0.889 13.579 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.617 -0.686 13.841 1.00 0.00 H new ATOM 272 N LEU A 20 -3.338 6.699 7.789 1.00 0.00 N ATOM 273 CA LEU A 20 -2.741 7.519 6.741 1.00 0.00 C ATOM 274 C LEU A 20 -3.041 8.997 6.969 1.00 0.00 C ATOM 275 O LEU A 20 -4.190 9.383 7.184 1.00 0.00 O ATOM 276 CB LEU A 20 -3.261 7.086 5.369 1.00 0.00 C ATOM 277 CG LEU A 20 -4.639 7.624 4.975 1.00 0.00 C ATOM 278 CD1 LEU A 20 -4.945 7.289 3.522 1.00 0.00 C ATOM 279 CD2 LEU A 20 -5.713 7.060 5.891 1.00 0.00 C ATOM 0 H LEU A 20 -4.238 7.038 8.128 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.661 7.378 6.774 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.541 7.400 4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.297 5.997 5.343 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.630 8.709 5.084 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.928 7.679 3.258 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.191 7.741 2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.935 6.207 3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.686 7.453 5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.723 5.973 5.814 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.502 7.349 6.921 1.00 0.00 H new ATOM 291 N THR A 21 -1.998 9.821 6.919 1.00 0.00 N ATOM 292 CA THR A 21 -2.149 11.257 7.118 1.00 0.00 C ATOM 293 C THR A 21 -1.479 12.042 5.996 1.00 0.00 C ATOM 294 O THR A 21 -2.024 13.032 5.507 1.00 0.00 O ATOM 295 CB THR A 21 -1.555 11.702 8.467 1.00 0.00 C ATOM 296 OG1 THR A 21 -1.713 13.116 8.630 1.00 0.00 O ATOM 297 CG2 THR A 21 -0.080 11.339 8.555 1.00 0.00 C ATOM 0 H THR A 21 -1.040 9.518 6.742 1.00 0.00 H new ATOM 0 HA THR A 21 -3.219 11.466 7.114 1.00 0.00 H new ATOM 0 HB THR A 21 -2.089 11.183 9.263 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.334 13.390 9.491 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.318 11.663 9.517 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.035 10.259 8.460 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.465 11.834 7.751 1.00 0.00 H new ATOM 305 N ARG A 22 -0.295 11.593 5.592 1.00 0.00 N ATOM 306 CA ARG A 22 0.449 12.255 4.528 1.00 0.00 C ATOM 307 C ARG A 22 0.888 11.250 3.466 1.00 0.00 C ATOM 308 O ARG A 22 2.037 10.808 3.453 1.00 0.00 O ATOM 309 CB ARG A 22 1.672 12.973 5.101 1.00 0.00 C ATOM 310 CG ARG A 22 1.325 14.043 6.124 1.00 0.00 C ATOM 311 CD ARG A 22 0.768 15.291 5.457 1.00 0.00 C ATOM 312 NE ARG A 22 -0.029 16.096 6.379 1.00 0.00 N ATOM 313 CZ ARG A 22 -0.949 16.969 5.986 1.00 0.00 C ATOM 314 NH1 ARG A 22 -1.188 17.149 4.695 1.00 0.00 N ATOM 315 NH2 ARG A 22 -1.633 17.663 6.886 1.00 0.00 N ATOM 0 H ARG A 22 0.169 10.774 5.985 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.209 12.988 4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.330 12.238 5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.230 13.430 4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.594 13.649 6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.215 14.302 6.698 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.590 15.892 5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.154 15.003 4.604 1.00 0.00 H new ATOM 0 HE ARG A 22 0.130 15.981 7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.665 16.616 4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.895 17.820 4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.452 17.526 7.880 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.340 18.334 6.584 1.00 0.00 H new ATOM 329 N SER A 23 -0.035 10.893 2.579 1.00 0.00 N ATOM 330 CA SER A 23 0.255 9.938 1.516 1.00 0.00 C ATOM 331 C SER A 23 -0.648 10.177 0.309 1.00 0.00 C ATOM 332 O SER A 23 -1.873 10.214 0.433 1.00 0.00 O ATOM 333 CB SER A 23 0.075 8.507 2.026 1.00 0.00 C ATOM 334 OG SER A 23 1.175 8.109 2.827 1.00 0.00 O ATOM 0 H SER A 23 -0.990 11.251 2.575 1.00 0.00 H new ATOM 0 HA SER A 23 1.291 10.079 1.206 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.845 8.437 2.606 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.029 7.827 1.181 1.00 0.00 H new ATOM 0 HG SER A 23 1.668 8.902 3.123 1.00 0.00 H new ATOM 340 N LEU A 24 -0.034 10.338 -0.858 1.00 0.00 N ATOM 341 CA LEU A 24 -0.781 10.574 -2.088 1.00 0.00 C ATOM 342 C LEU A 24 -1.775 9.447 -2.346 1.00 0.00 C ATOM 343 O LEU A 24 -2.940 9.692 -2.662 1.00 0.00 O ATOM 344 CB LEU A 24 0.179 10.704 -3.273 1.00 0.00 C ATOM 345 CG LEU A 24 0.988 11.999 -3.343 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.229 11.807 -4.201 1.00 0.00 C ATOM 347 CD2 LEU A 24 0.132 13.135 -3.885 1.00 0.00 C ATOM 0 H LEU A 24 0.978 10.309 -0.978 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.337 11.505 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.875 9.866 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.397 10.609 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 24 1.306 12.261 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.793 12.739 -4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.852 11.024 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.933 11.520 -5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.725 14.049 -3.928 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.217 12.882 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.725 13.289 -3.230 1.00 0.00 H new ATOM 359 N CYS A 25 -1.309 8.210 -2.207 1.00 0.00 N ATOM 360 CA CYS A 25 -2.158 7.044 -2.423 1.00 0.00 C ATOM 361 C CYS A 25 -2.482 6.355 -1.100 1.00 0.00 C ATOM 362 O CYS A 25 -1.967 6.733 -0.049 1.00 0.00 O ATOM 363 CB CYS A 25 -1.473 6.057 -3.370 1.00 0.00 C ATOM 364 SG CYS A 25 -0.074 5.159 -2.625 1.00 0.00 S ATOM 0 H CYS A 25 -0.348 7.989 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.091 7.383 -2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.210 5.334 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.118 6.598 -4.247 1.00 0.00 H new ATOM 369 N ALA A 26 -3.339 5.342 -1.162 1.00 0.00 N ATOM 370 CA ALA A 26 -3.731 4.599 0.030 1.00 0.00 C ATOM 371 C ALA A 26 -3.403 3.116 -0.117 1.00 0.00 C ATOM 372 O ALA A 26 -3.784 2.479 -1.099 1.00 0.00 O ATOM 373 CB ALA A 26 -5.216 4.789 0.305 1.00 0.00 C ATOM 0 H ALA A 26 -3.775 5.017 -2.025 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.164 4.988 0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.495 4.229 1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.425 5.847 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.793 4.427 -0.546 1.00 0.00 H new ATOM 379 N CYS A 27 -2.694 2.573 0.867 1.00 0.00 N ATOM 380 CA CYS A 27 -2.313 1.167 0.849 1.00 0.00 C ATOM 381 C CYS A 27 -3.225 0.344 1.756 1.00 0.00 C ATOM 382 O CYS A 27 -2.768 -0.554 2.462 1.00 0.00 O ATOM 383 CB CYS A 27 -0.856 1.004 1.290 1.00 0.00 C ATOM 384 SG CYS A 27 0.302 2.141 0.461 1.00 0.00 S ATOM 0 H CYS A 27 -2.372 3.086 1.687 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.419 0.802 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.794 1.160 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.542 -0.022 1.098 1.00 0.00 H new ATOM 389 N SER A 28 -4.516 0.658 1.728 1.00 0.00 N ATOM 390 CA SER A 28 -5.491 -0.049 2.551 1.00 0.00 C ATOM 391 C SER A 28 -6.565 -0.697 1.681 1.00 0.00 C ATOM 392 O SER A 28 -6.801 -0.275 0.549 1.00 0.00 O ATOM 393 CB SER A 28 -6.139 0.911 3.549 1.00 0.00 C ATOM 394 OG SER A 28 -7.184 0.276 4.265 1.00 0.00 O ATOM 0 H SER A 28 -4.911 1.396 1.145 1.00 0.00 H new ATOM 0 HA SER A 28 -4.968 -0.833 3.099 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.386 1.277 4.247 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.532 1.779 3.020 1.00 0.00 H new ATOM 0 HG SER A 28 -6.898 0.117 5.189 1.00 0.00 H new ATOM 400 N ASP A 29 -7.212 -1.724 2.220 1.00 0.00 N ATOM 401 CA ASP A 29 -8.262 -2.432 1.496 1.00 0.00 C ATOM 402 C ASP A 29 -9.310 -1.457 0.968 1.00 0.00 C ATOM 403 O ASP A 29 -9.721 -1.538 -0.189 1.00 0.00 O ATOM 404 CB ASP A 29 -8.924 -3.471 2.401 1.00 0.00 C ATOM 405 CG ASP A 29 -8.072 -4.712 2.579 1.00 0.00 C ATOM 406 OD1 ASP A 29 -6.949 -4.589 3.110 1.00 0.00 O ATOM 407 OD2 ASP A 29 -8.528 -5.806 2.186 1.00 0.00 O ATOM 0 H ASP A 29 -7.028 -2.085 3.156 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.804 -2.940 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.121 -3.026 3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.889 -3.754 1.979 1.00 0.00 H new ATOM 412 N ASP A 30 -9.737 -0.535 1.824 1.00 0.00 N ATOM 413 CA ASP A 30 -10.737 0.456 1.444 1.00 0.00 C ATOM 414 C ASP A 30 -10.456 1.005 0.049 1.00 0.00 C ATOM 415 O ASP A 30 -11.356 1.103 -0.785 1.00 0.00 O ATOM 416 CB ASP A 30 -10.764 1.600 2.460 1.00 0.00 C ATOM 417 CG ASP A 30 -11.727 2.703 2.065 1.00 0.00 C ATOM 418 OD1 ASP A 30 -12.679 2.416 1.310 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.526 3.852 2.511 1.00 0.00 O ATOM 0 H ASP A 30 -9.406 -0.453 2.785 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.711 -0.033 1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.046 1.208 3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.762 2.016 2.561 1.00 0.00 H new ATOM 424 N CYS A 31 -9.200 1.363 -0.198 1.00 0.00 N ATOM 425 CA CYS A 31 -8.799 1.904 -1.491 1.00 0.00 C ATOM 426 C CYS A 31 -9.426 1.107 -2.632 1.00 0.00 C ATOM 427 O CYS A 31 -9.832 1.671 -3.648 1.00 0.00 O ATOM 428 CB CYS A 31 -7.275 1.891 -1.622 1.00 0.00 C ATOM 429 SG CYS A 31 -6.590 0.300 -2.185 1.00 0.00 S ATOM 0 H CYS A 31 -8.442 1.288 0.481 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.153 2.933 -1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.975 2.671 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.836 2.142 -0.656 1.00 0.00 H new ATOM 434 N LYS A 32 -9.499 -0.208 -2.456 1.00 0.00 N ATOM 435 CA LYS A 32 -10.077 -1.084 -3.468 1.00 0.00 C ATOM 436 C LYS A 32 -11.528 -0.706 -3.752 1.00 0.00 C ATOM 437 O LYS A 32 -11.915 -0.515 -4.905 1.00 0.00 O ATOM 438 CB LYS A 32 -9.998 -2.544 -3.015 1.00 0.00 C ATOM 439 CG LYS A 32 -8.587 -3.107 -3.018 1.00 0.00 C ATOM 440 CD LYS A 32 -8.555 -4.532 -2.494 1.00 0.00 C ATOM 441 CE LYS A 32 -8.903 -5.534 -3.583 1.00 0.00 C ATOM 442 NZ LYS A 32 -9.000 -6.922 -3.050 1.00 0.00 N ATOM 0 H LYS A 32 -9.165 -0.691 -1.622 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.503 -0.964 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.411 -2.626 -2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.624 -3.152 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.186 -3.082 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.942 -2.478 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.564 -4.753 -2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.258 -4.633 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.851 -5.255 -4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.145 -5.498 -4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.239 -7.575 -3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.088 -7.198 -2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.741 -6.963 -2.321 1.00 0.00 H new ATOM 456 N ASP A 33 -12.324 -0.599 -2.694 1.00 0.00 N ATOM 457 CA ASP A 33 -13.731 -0.241 -2.829 1.00 0.00 C ATOM 458 C ASP A 33 -13.882 1.211 -3.272 1.00 0.00 C ATOM 459 O ASP A 33 -14.571 1.501 -4.250 1.00 0.00 O ATOM 460 CB ASP A 33 -14.464 -0.462 -1.504 1.00 0.00 C ATOM 461 CG ASP A 33 -14.403 -1.904 -1.042 1.00 0.00 C ATOM 462 OD1 ASP A 33 -13.354 -2.308 -0.497 1.00 0.00 O ATOM 463 OD2 ASP A 33 -15.402 -2.628 -1.224 1.00 0.00 O ATOM 0 H ASP A 33 -12.019 -0.755 -1.733 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.173 -0.882 -3.592 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.027 0.180 -0.739 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.506 -0.163 -1.614 1.00 0.00 H new ATOM 468 N GLN A 34 -13.234 2.117 -2.547 1.00 0.00 N ATOM 469 CA GLN A 34 -13.299 3.538 -2.866 1.00 0.00 C ATOM 470 C GLN A 34 -12.736 3.810 -4.257 1.00 0.00 C ATOM 471 O GLN A 34 -13.445 4.283 -5.144 1.00 0.00 O ATOM 472 CB GLN A 34 -12.531 4.351 -1.823 1.00 0.00 C ATOM 473 CG GLN A 34 -13.347 4.678 -0.584 1.00 0.00 C ATOM 474 CD GLN A 34 -14.133 5.968 -0.725 1.00 0.00 C ATOM 475 OE1 GLN A 34 -14.855 6.164 -1.703 1.00 0.00 O ATOM 476 NE2 GLN A 34 -13.995 6.854 0.254 1.00 0.00 N ATOM 0 H GLN A 34 -12.658 1.892 -1.735 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.346 3.841 -2.853 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.641 3.796 -1.526 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.190 5.281 -2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.036 3.858 -0.381 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.681 4.755 0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.385 6.649 1.046 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.499 7.740 0.215 1.00 0.00 H new ATOM 485 N GLY A 35 -11.453 3.508 -4.441 1.00 0.00 N ATOM 486 CA GLY A 35 -10.816 3.728 -5.726 1.00 0.00 C ATOM 487 C GLY A 35 -9.596 4.621 -5.623 1.00 0.00 C ATOM 488 O GLY A 35 -9.408 5.523 -6.441 1.00 0.00 O ATOM 0 H GLY A 35 -10.845 3.115 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.525 2.768 -6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.534 4.177 -6.412 1.00 0.00 H new ATOM 492 N ASP A 36 -8.766 4.373 -4.616 1.00 0.00 N ATOM 493 CA ASP A 36 -7.558 5.163 -4.409 1.00 0.00 C ATOM 494 C ASP A 36 -6.365 4.262 -4.106 1.00 0.00 C ATOM 495 O ASP A 36 -5.555 4.561 -3.228 1.00 0.00 O ATOM 496 CB ASP A 36 -7.764 6.159 -3.266 1.00 0.00 C ATOM 497 CG ASP A 36 -8.883 7.142 -3.549 1.00 0.00 C ATOM 498 OD1 ASP A 36 -8.777 7.893 -4.541 1.00 0.00 O ATOM 499 OD2 ASP A 36 -9.866 7.159 -2.779 1.00 0.00 O ATOM 0 H ASP A 36 -8.908 3.631 -3.930 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.351 5.713 -5.327 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.987 5.614 -2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.838 6.707 -3.094 1.00 0.00 H new ATOM 504 N CYS A 37 -6.265 3.157 -4.837 1.00 0.00 N ATOM 505 CA CYS A 37 -5.173 2.211 -4.645 1.00 0.00 C ATOM 506 C CYS A 37 -3.938 2.639 -5.435 1.00 0.00 C ATOM 507 O CYS A 37 -4.017 2.913 -6.632 1.00 0.00 O ATOM 508 CB CYS A 37 -5.604 0.808 -5.077 1.00 0.00 C ATOM 509 SG CYS A 37 -7.071 0.179 -4.198 1.00 0.00 S ATOM 0 H CYS A 37 -6.927 2.895 -5.568 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.920 2.197 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.810 0.816 -6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.775 0.119 -4.917 1.00 0.00 H new ATOM 514 N CYS A 38 -2.799 2.694 -4.753 1.00 0.00 N ATOM 515 CA CYS A 38 -1.547 3.089 -5.388 1.00 0.00 C ATOM 516 C CYS A 38 -1.391 2.417 -6.749 1.00 0.00 C ATOM 517 O CYS A 38 -1.969 1.359 -7.000 1.00 0.00 O ATOM 518 CB CYS A 38 -0.361 2.730 -4.491 1.00 0.00 C ATOM 519 SG CYS A 38 -0.578 3.204 -2.745 1.00 0.00 S ATOM 0 H CYS A 38 -2.717 2.470 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.569 4.169 -5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.190 1.655 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.534 3.215 -4.879 1.00 0.00 H new ATOM 524 N ILE A 39 -0.606 3.039 -7.623 1.00 0.00 N ATOM 525 CA ILE A 39 -0.373 2.499 -8.958 1.00 0.00 C ATOM 526 C ILE A 39 0.125 1.061 -8.890 1.00 0.00 C ATOM 527 O ILE A 39 -0.325 0.200 -9.646 1.00 0.00 O ATOM 528 CB ILE A 39 0.648 3.349 -9.737 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.821 2.803 -11.156 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.982 3.375 -9.007 1.00 0.00 C ATOM 531 CD1 ILE A 39 -0.154 3.390 -12.152 1.00 0.00 C ATOM 0 H ILE A 39 -0.121 3.916 -7.431 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.329 2.524 -9.481 1.00 0.00 H new ATOM 0 HB ILE A 39 0.273 4.370 -9.804 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.838 3.005 -11.493 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.701 1.720 -11.137 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.693 3.980 -9.570 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.845 3.805 -8.015 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.365 2.359 -8.912 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.027 2.958 -13.136 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.174 3.166 -11.839 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.019 4.471 -12.200 1.00 0.00 H new ATOM 543 N ASN A 40 1.058 0.805 -7.978 1.00 0.00 N ATOM 544 CA ASN A 40 1.618 -0.531 -7.810 1.00 0.00 C ATOM 545 C ASN A 40 1.109 -1.177 -6.524 1.00 0.00 C ATOM 546 O ASN A 40 1.868 -1.816 -5.797 1.00 0.00 O ATOM 547 CB ASN A 40 3.146 -0.468 -7.792 1.00 0.00 C ATOM 548 CG ASN A 40 3.670 0.591 -6.841 1.00 0.00 C ATOM 549 OD1 ASN A 40 3.460 1.787 -7.049 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.356 0.157 -5.791 1.00 0.00 N ATOM 0 H ASN A 40 1.442 1.506 -7.344 1.00 0.00 H new ATOM 0 HA ASN A 40 1.296 -1.141 -8.654 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.544 -1.441 -7.503 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.510 -0.261 -8.798 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.733 0.824 -5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.506 -0.843 -5.658 1.00 0.00 H new ATOM 557 N TYR A 41 -0.180 -1.005 -6.253 1.00 0.00 N ATOM 558 CA TYR A 41 -0.790 -1.570 -5.055 1.00 0.00 C ATOM 559 C TYR A 41 -0.912 -3.086 -5.168 1.00 0.00 C ATOM 560 O TYR A 41 -0.583 -3.818 -4.236 1.00 0.00 O ATOM 561 CB TYR A 41 -2.170 -0.951 -4.821 1.00 0.00 C ATOM 562 CG TYR A 41 -2.895 -1.524 -3.624 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.712 -2.642 -3.751 1.00 0.00 C ATOM 564 CD2 TYR A 41 -2.761 -0.951 -2.366 1.00 0.00 C ATOM 565 CE1 TYR A 41 -4.376 -3.168 -2.661 1.00 0.00 C ATOM 566 CE2 TYR A 41 -3.421 -1.471 -1.270 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.229 -2.579 -1.422 1.00 0.00 C ATOM 568 OH TYR A 41 -4.888 -3.102 -0.334 1.00 0.00 O ATOM 0 H TYR A 41 -0.822 -0.479 -6.846 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.146 -1.339 -4.206 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.058 0.125 -4.687 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.781 -1.100 -5.711 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.829 -3.107 -4.719 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.130 -0.084 -2.243 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.007 -4.036 -2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.305 -1.013 -0.299 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.677 -2.571 0.462 1.00 0.00 H new ATOM 578 N SER A 42 -1.389 -3.550 -6.319 1.00 0.00 N ATOM 579 CA SER A 42 -1.559 -4.979 -6.555 1.00 0.00 C ATOM 580 C SER A 42 -0.208 -5.662 -6.752 1.00 0.00 C ATOM 581 O SER A 42 0.001 -6.789 -6.303 1.00 0.00 O ATOM 582 CB SER A 42 -2.444 -5.213 -7.781 1.00 0.00 C ATOM 583 OG SER A 42 -2.375 -6.562 -8.209 1.00 0.00 O ATOM 0 H SER A 42 -1.664 -2.957 -7.102 1.00 0.00 H new ATOM 0 HA SER A 42 -2.042 -5.412 -5.679 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.476 -4.956 -7.543 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.130 -4.555 -8.591 1.00 0.00 H new ATOM 0 HG SER A 42 -2.950 -6.686 -8.993 1.00 0.00 H new ATOM 589 N SER A 43 0.705 -4.970 -7.425 1.00 0.00 N ATOM 590 CA SER A 43 2.035 -5.509 -7.684 1.00 0.00 C ATOM 591 C SER A 43 2.763 -5.810 -6.378 1.00 0.00 C ATOM 592 O SER A 43 3.457 -6.820 -6.259 1.00 0.00 O ATOM 593 CB SER A 43 2.852 -4.524 -8.522 1.00 0.00 C ATOM 594 OG SER A 43 4.164 -5.013 -8.747 1.00 0.00 O ATOM 0 H SER A 43 0.548 -4.035 -7.801 1.00 0.00 H new ATOM 0 HA SER A 43 1.922 -6.440 -8.239 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.355 -4.354 -9.477 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.901 -3.562 -8.013 1.00 0.00 H new ATOM 0 HG SER A 43 4.666 -4.367 -9.286 1.00 0.00 H new ATOM 600 N VAL A 44 2.602 -4.925 -5.400 1.00 0.00 N ATOM 601 CA VAL A 44 3.242 -5.095 -4.101 1.00 0.00 C ATOM 602 C VAL A 44 2.371 -5.920 -3.162 1.00 0.00 C ATOM 603 O VAL A 44 2.825 -6.905 -2.579 1.00 0.00 O ATOM 604 CB VAL A 44 3.543 -3.735 -3.442 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.184 -3.934 -2.077 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.435 -2.893 -4.341 1.00 0.00 C ATOM 0 H VAL A 44 2.033 -4.082 -5.483 1.00 0.00 H new ATOM 0 HA VAL A 44 4.180 -5.622 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 44 2.602 -3.203 -3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.390 -2.963 -1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.506 -4.496 -1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.117 -4.486 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.637 -1.936 -3.860 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.375 -3.417 -4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.933 -2.721 -5.293 1.00 0.00 H new ATOM 616 N CYS A 45 1.113 -5.513 -3.019 1.00 0.00 N ATOM 617 CA CYS A 45 0.176 -6.215 -2.151 1.00 0.00 C ATOM 618 C CYS A 45 -0.236 -7.551 -2.762 1.00 0.00 C ATOM 619 O CYS A 45 -0.008 -8.609 -2.174 1.00 0.00 O ATOM 620 CB CYS A 45 -1.063 -5.353 -1.901 1.00 0.00 C ATOM 621 SG CYS A 45 -0.699 -3.713 -1.196 1.00 0.00 S ATOM 0 H CYS A 45 0.720 -4.700 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 45 0.675 -6.408 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.597 -5.222 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.733 -5.886 -1.226 1.00 0.00 H new ATOM 626 N GLN A 46 -0.841 -7.494 -3.943 1.00 0.00 N ATOM 627 CA GLN A 46 -1.284 -8.701 -4.633 1.00 0.00 C ATOM 628 C GLN A 46 -0.115 -9.393 -5.324 1.00 0.00 C ATOM 629 O GLN A 46 -0.201 -9.756 -6.496 1.00 0.00 O ATOM 630 CB GLN A 46 -2.368 -8.358 -5.658 1.00 0.00 C ATOM 631 CG GLN A 46 -3.754 -8.214 -5.052 1.00 0.00 C ATOM 632 CD GLN A 46 -4.448 -9.548 -4.859 1.00 0.00 C ATOM 633 OE1 GLN A 46 -3.821 -10.606 -4.945 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.749 -9.508 -4.596 1.00 0.00 N ATOM 0 H GLN A 46 -1.036 -6.626 -4.443 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.698 -9.383 -3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.101 -7.428 -6.159 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.393 -9.135 -6.422 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.675 -7.707 -4.090 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.364 -7.581 -5.696 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -6.229 -8.610 -4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.268 -10.375 -4.456 1.00 0.00 H new ATOM 643 N GLY A 47 0.978 -9.573 -4.589 1.00 0.00 N ATOM 644 CA GLY A 47 2.150 -10.222 -5.148 1.00 0.00 C ATOM 645 C GLY A 47 2.022 -11.731 -5.170 1.00 0.00 C ATOM 646 O GLY A 47 0.956 -12.265 -5.474 1.00 0.00 O ATOM 0 H GLY A 47 1.073 -9.281 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.313 -9.860 -6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.028 -9.943 -4.565 1.00 0.00 H new