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 Single : A 9 THR OG1 : rot -29:sc= 0.0461 USER MOD Single : A 11 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.0706 (180deg=-0.509) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00338 USER MOD Single : A 23 SER OG : rot -119:sc= 0.00377 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 40 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.4!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.791 4.942 -4.762 1.00 0.00 N ATOM 91 CA THR A 9 4.109 3.526 -4.628 1.00 0.00 C ATOM 92 C THR A 9 3.615 2.975 -3.296 1.00 0.00 C ATOM 93 O THR A 9 3.165 3.726 -2.430 1.00 0.00 O ATOM 94 CB THR A 9 5.625 3.278 -4.743 1.00 0.00 C ATOM 95 OG1 THR A 9 6.317 3.980 -3.705 1.00 0.00 O ATOM 96 CG2 THR A 9 6.145 3.728 -6.101 1.00 0.00 C ATOM 0 HA THR A 9 3.601 3.009 -5.442 1.00 0.00 H new ATOM 0 HB THR A 9 5.805 2.208 -4.639 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.807 4.778 -3.453 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.218 3.543 -6.159 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.637 3.170 -6.888 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.953 4.793 -6.229 1.00 0.00 H new ATOM 104 N CYS A 10 3.702 1.659 -3.136 1.00 0.00 N ATOM 105 CA CYS A 10 3.265 1.006 -1.909 1.00 0.00 C ATOM 106 C CYS A 10 4.386 0.158 -1.314 1.00 0.00 C ATOM 107 O CYS A 10 5.306 -0.255 -2.019 1.00 0.00 O ATOM 108 CB CYS A 10 2.039 0.131 -2.180 1.00 0.00 C ATOM 109 SG CYS A 10 0.457 1.034 -2.132 1.00 0.00 S ATOM 0 H CYS A 10 4.072 1.023 -3.843 1.00 0.00 H new ATOM 0 HA CYS A 10 2.999 1.781 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.149 -0.337 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.009 -0.672 -1.444 1.00 0.00 H new ATOM 114 N ASN A 11 4.301 -0.095 -0.012 1.00 0.00 N ATOM 115 CA ASN A 11 5.307 -0.893 0.678 1.00 0.00 C ATOM 116 C ASN A 11 4.664 -2.063 1.416 1.00 0.00 C ATOM 117 O ASN A 11 3.494 -2.003 1.796 1.00 0.00 O ATOM 118 CB ASN A 11 6.090 -0.023 1.664 1.00 0.00 C ATOM 119 CG ASN A 11 7.288 0.646 1.019 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.948 0.066 0.157 1.00 0.00 O ATOM 121 ND2 ASN A 11 7.577 1.873 1.438 1.00 0.00 N ATOM 0 H ASN A 11 3.546 0.241 0.586 1.00 0.00 H new ATOM 0 HA ASN A 11 5.992 -1.292 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.429 0.740 2.076 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.426 -0.638 2.499 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.374 2.373 1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.002 2.316 2.155 1.00 0.00 H new ATOM 128 N LYS A 12 5.434 -3.127 1.615 1.00 0.00 N ATOM 129 CA LYS A 12 4.941 -4.311 2.309 1.00 0.00 C ATOM 130 C LYS A 12 4.170 -3.923 3.567 1.00 0.00 C ATOM 131 O LYS A 12 3.007 -4.293 3.733 1.00 0.00 O ATOM 132 CB LYS A 12 6.105 -5.234 2.676 1.00 0.00 C ATOM 133 CG LYS A 12 6.439 -6.250 1.598 1.00 0.00 C ATOM 134 CD LYS A 12 7.203 -5.613 0.448 1.00 0.00 C ATOM 135 CE LYS A 12 7.127 -6.463 -0.810 1.00 0.00 C ATOM 136 NZ LYS A 12 7.690 -5.755 -1.994 1.00 0.00 N ATOM 0 H LYS A 12 6.403 -3.194 1.305 1.00 0.00 H new ATOM 0 HA LYS A 12 4.264 -4.839 1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.988 -4.628 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.862 -5.762 3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.033 -7.056 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.519 -6.698 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.796 -4.622 0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.246 -5.477 0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.670 -7.395 -0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.088 -6.729 -1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.619 -6.368 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.156 -4.878 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.688 -5.524 -1.818 1.00 0.00 H new ATOM 150 N PHE A 13 4.824 -3.174 4.449 1.00 0.00 N ATOM 151 CA PHE A 13 4.199 -2.736 5.691 1.00 0.00 C ATOM 152 C PHE A 13 2.895 -1.996 5.412 1.00 0.00 C ATOM 153 O PHE A 13 1.869 -2.268 6.035 1.00 0.00 O ATOM 154 CB PHE A 13 5.154 -1.833 6.476 1.00 0.00 C ATOM 155 CG PHE A 13 4.881 -1.810 7.952 1.00 0.00 C ATOM 156 CD1 PHE A 13 5.351 -2.824 8.772 1.00 0.00 C ATOM 157 CD2 PHE A 13 4.153 -0.778 8.521 1.00 0.00 C ATOM 158 CE1 PHE A 13 5.102 -2.807 10.132 1.00 0.00 C ATOM 159 CE2 PHE A 13 3.901 -0.755 9.880 1.00 0.00 C ATOM 160 CZ PHE A 13 4.375 -1.771 10.685 1.00 0.00 C ATOM 0 H PHE A 13 5.786 -2.858 4.326 1.00 0.00 H new ATOM 0 HA PHE A 13 3.974 -3.620 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.178 -2.169 6.309 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.084 -0.818 6.086 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.918 -3.637 8.344 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.778 0.018 7.895 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.475 -3.602 10.760 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.334 0.057 10.311 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.178 -1.756 11.747 1.00 0.00 H new ATOM 170 N ARG A 14 2.943 -1.058 4.472 1.00 0.00 N ATOM 171 CA ARG A 14 1.766 -0.276 4.111 1.00 0.00 C ATOM 172 C ARG A 14 0.562 -1.185 3.875 1.00 0.00 C ATOM 173 O ARG A 14 -0.501 -0.990 4.465 1.00 0.00 O ATOM 174 CB ARG A 14 2.044 0.556 2.859 1.00 0.00 C ATOM 175 CG ARG A 14 3.258 1.461 2.986 1.00 0.00 C ATOM 176 CD ARG A 14 2.915 2.755 3.708 1.00 0.00 C ATOM 177 NE ARG A 14 2.262 3.718 2.825 1.00 0.00 N ATOM 178 CZ ARG A 14 2.275 5.030 3.031 1.00 0.00 C ATOM 179 NH1 ARG A 14 2.904 5.533 4.083 1.00 0.00 N ATOM 180 NH2 ARG A 14 1.657 5.841 2.182 1.00 0.00 N ATOM 0 H ARG A 14 3.784 -0.821 3.946 1.00 0.00 H new ATOM 0 HA ARG A 14 1.537 0.394 4.940 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.189 -0.115 2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.168 1.166 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.047 0.939 3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.649 1.689 1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.262 2.537 4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.825 3.195 4.115 1.00 0.00 H new ATOM 0 HE ARG A 14 1.769 3.364 2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.380 4.912 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.912 6.541 4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.172 5.457 1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.667 6.849 2.340 1.00 0.00 H new ATOM 194 N CYS A 15 0.738 -2.175 3.007 1.00 0.00 N ATOM 195 CA CYS A 15 -0.333 -3.113 2.690 1.00 0.00 C ATOM 196 C CYS A 15 -1.085 -3.526 3.952 1.00 0.00 C ATOM 197 O CYS A 15 -0.567 -4.275 4.780 1.00 0.00 O ATOM 198 CB CYS A 15 0.234 -4.351 1.994 1.00 0.00 C ATOM 199 SG CYS A 15 1.179 -3.984 0.480 1.00 0.00 S ATOM 0 H CYS A 15 1.612 -2.349 2.510 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.031 -2.614 2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.879 -4.884 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.587 -5.022 1.743 1.00 0.00 H new ATOM 204 N GLY A 16 -2.312 -3.032 4.093 1.00 0.00 N ATOM 205 CA GLY A 16 -3.116 -3.360 5.256 1.00 0.00 C ATOM 206 C GLY A 16 -2.983 -2.332 6.361 1.00 0.00 C ATOM 207 O GLY A 16 -2.898 -2.685 7.537 1.00 0.00 O ATOM 0 H GLY A 16 -2.763 -2.410 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.162 -3.438 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.818 -4.337 5.636 1.00 0.00 H new ATOM 211 N GLU A 17 -2.965 -1.058 5.983 1.00 0.00 N ATOM 212 CA GLU A 17 -2.839 0.025 6.952 1.00 0.00 C ATOM 213 C GLU A 17 -4.098 0.885 6.974 1.00 0.00 C ATOM 214 O GLU A 17 -4.985 0.729 6.134 1.00 0.00 O ATOM 215 CB GLU A 17 -1.621 0.891 6.627 1.00 0.00 C ATOM 216 CG GLU A 17 -1.760 1.675 5.333 1.00 0.00 C ATOM 217 CD GLU A 17 -0.819 2.863 5.266 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.296 2.766 5.819 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.198 3.887 4.661 1.00 0.00 O ATOM 0 H GLU A 17 -3.036 -0.750 5.013 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.707 -0.419 7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.452 1.588 7.448 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.739 0.254 6.563 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.564 1.013 4.489 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.788 2.024 5.233 1.00 0.00 H new ATOM 226 N LYS A 18 -4.170 1.795 7.940 1.00 0.00 N ATOM 227 CA LYS A 18 -5.320 2.682 8.072 1.00 0.00 C ATOM 228 C LYS A 18 -5.352 3.703 6.940 1.00 0.00 C ATOM 229 O LYS A 18 -4.421 3.785 6.139 1.00 0.00 O ATOM 230 CB LYS A 18 -5.282 3.402 9.422 1.00 0.00 C ATOM 231 CG LYS A 18 -5.293 2.460 10.615 1.00 0.00 C ATOM 232 CD LYS A 18 -6.712 2.118 11.040 1.00 0.00 C ATOM 233 CE LYS A 18 -7.385 3.294 11.732 1.00 0.00 C ATOM 234 NZ LYS A 18 -6.670 3.688 12.978 1.00 0.00 N ATOM 0 H LYS A 18 -3.445 1.938 8.643 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.224 2.075 8.016 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.387 4.023 9.468 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.139 4.072 9.491 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.757 1.545 10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.763 2.920 11.449 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.295 1.827 10.166 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.695 1.260 11.712 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.422 4.144 11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.416 3.033 11.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.315 4.222 13.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.343 2.835 13.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.852 4.282 12.736 1.00 0.00 H new ATOM 248 N ARG A 19 -6.427 4.481 6.881 1.00 0.00 N ATOM 249 CA ARG A 19 -6.580 5.498 5.847 1.00 0.00 C ATOM 250 C ARG A 19 -5.627 6.665 6.088 1.00 0.00 C ATOM 251 O ARG A 19 -4.957 6.731 7.120 1.00 0.00 O ATOM 252 CB ARG A 19 -8.023 6.003 5.807 1.00 0.00 C ATOM 253 CG ARG A 19 -9.045 4.905 5.556 1.00 0.00 C ATOM 254 CD ARG A 19 -10.467 5.441 5.636 1.00 0.00 C ATOM 255 NE ARG A 19 -10.765 6.007 6.949 1.00 0.00 N ATOM 256 CZ ARG A 19 -10.475 7.257 7.294 1.00 0.00 C ATOM 257 NH1 ARG A 19 -9.881 8.066 6.427 1.00 0.00 N ATOM 258 NH2 ARG A 19 -10.778 7.699 8.507 1.00 0.00 N ATOM 0 H ARG A 19 -7.206 4.427 7.537 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.336 5.044 4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.254 6.494 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.114 6.758 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.875 4.465 4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.913 4.109 6.288 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.610 6.204 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.170 4.637 5.420 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.221 5.410 7.639 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.646 7.729 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.659 9.025 6.694 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.234 7.079 9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.555 8.659 8.771 1.00 0.00 H new ATOM 272 N LEU A 20 -5.573 7.585 5.131 1.00 0.00 N ATOM 273 CA LEU A 20 -4.702 8.750 5.238 1.00 0.00 C ATOM 274 C LEU A 20 -5.348 9.973 4.594 1.00 0.00 C ATOM 275 O LEU A 20 -6.002 9.870 3.556 1.00 0.00 O ATOM 276 CB LEU A 20 -3.352 8.465 4.578 1.00 0.00 C ATOM 277 CG LEU A 20 -2.605 7.231 5.083 1.00 0.00 C ATOM 278 CD1 LEU A 20 -1.459 6.880 4.147 1.00 0.00 C ATOM 279 CD2 LEU A 20 -2.090 7.460 6.497 1.00 0.00 C ATOM 0 H LEU A 20 -6.122 7.547 4.272 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.545 8.959 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.511 8.355 3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.711 9.335 4.718 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.301 6.392 5.103 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.939 5.999 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.853 6.672 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.763 7.717 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.561 6.571 6.840 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.410 8.312 6.503 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.930 7.661 7.162 1.00 0.00 H new ATOM 291 N THR A 21 -5.159 11.132 5.217 1.00 0.00 N ATOM 292 CA THR A 21 -5.722 12.376 4.706 1.00 0.00 C ATOM 293 C THR A 21 -4.807 13.004 3.660 1.00 0.00 C ATOM 294 O THR A 21 -5.241 13.322 2.554 1.00 0.00 O ATOM 295 CB THR A 21 -5.962 13.392 5.839 1.00 0.00 C ATOM 296 OG1 THR A 21 -4.782 13.519 6.640 1.00 0.00 O ATOM 297 CG2 THR A 21 -7.131 12.963 6.711 1.00 0.00 C ATOM 0 H THR A 21 -4.620 11.235 6.077 1.00 0.00 H new ATOM 0 HA THR A 21 -6.678 12.125 4.246 1.00 0.00 H new ATOM 0 HB THR A 21 -6.200 14.356 5.390 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.942 14.168 7.357 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.281 13.696 7.504 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.033 12.896 6.103 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.918 11.989 7.152 1.00 0.00 H new ATOM 305 N ARG A 22 -3.539 13.179 4.019 1.00 0.00 N ATOM 306 CA ARG A 22 -2.563 13.769 3.110 1.00 0.00 C ATOM 307 C ARG A 22 -1.722 12.688 2.438 1.00 0.00 C ATOM 308 O ARG A 22 -0.668 12.303 2.946 1.00 0.00 O ATOM 309 CB ARG A 22 -1.655 14.741 3.866 1.00 0.00 C ATOM 310 CG ARG A 22 -0.524 15.303 3.019 1.00 0.00 C ATOM 311 CD ARG A 22 -0.961 16.548 2.263 1.00 0.00 C ATOM 312 NE ARG A 22 -1.350 17.627 3.166 1.00 0.00 N ATOM 313 CZ ARG A 22 -2.019 18.707 2.775 1.00 0.00 C ATOM 314 NH1 ARG A 22 -2.369 18.849 1.504 1.00 0.00 N ATOM 315 NH2 ARG A 22 -2.338 19.647 3.656 1.00 0.00 N ATOM 0 H ARG A 22 -3.164 12.921 4.932 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.106 14.314 2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.257 15.566 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.231 14.231 4.731 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.326 15.543 3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.187 14.546 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.147 16.887 1.622 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.799 16.301 1.611 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.095 17.548 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.125 18.129 0.824 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.882 19.678 1.206 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.070 19.541 4.634 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.851 20.475 3.355 1.00 0.00 H new ATOM 329 N SER A 23 -2.195 12.203 1.295 1.00 0.00 N ATOM 330 CA SER A 23 -1.488 11.163 0.555 1.00 0.00 C ATOM 331 C SER A 23 -1.963 11.109 -0.893 1.00 0.00 C ATOM 332 O SER A 23 -3.070 11.547 -1.213 1.00 0.00 O ATOM 333 CB SER A 23 -1.696 9.803 1.223 1.00 0.00 C ATOM 334 OG SER A 23 -0.605 8.935 0.963 1.00 0.00 O ATOM 0 H SER A 23 -3.064 12.513 0.861 1.00 0.00 H new ATOM 0 HA SER A 23 -0.425 11.405 0.561 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.810 9.936 2.299 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.619 9.352 0.858 1.00 0.00 H new ATOM 0 HG SER A 23 -0.924 8.145 0.478 1.00 0.00 H new ATOM 340 N LEU A 24 -1.119 10.570 -1.766 1.00 0.00 N ATOM 341 CA LEU A 24 -1.452 10.458 -3.182 1.00 0.00 C ATOM 342 C LEU A 24 -2.285 9.208 -3.448 1.00 0.00 C ATOM 343 O LEU A 24 -3.292 9.261 -4.156 1.00 0.00 O ATOM 344 CB LEU A 24 -0.174 10.422 -4.024 1.00 0.00 C ATOM 345 CG LEU A 24 0.709 11.668 -3.957 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.154 11.316 -4.277 1.00 0.00 C ATOM 347 CD2 LEU A 24 0.195 12.738 -4.908 1.00 0.00 C ATOM 0 H LEU A 24 -0.200 10.204 -1.519 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.041 11.331 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.420 9.563 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.453 10.254 -5.064 1.00 0.00 H new ATOM 0 HG LEU A 24 0.669 12.064 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.768 12.215 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.519 10.585 -3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.212 10.895 -5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.836 13.618 -4.847 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.204 12.353 -5.928 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.823 13.011 -4.632 1.00 0.00 H new ATOM 359 N CYS A 25 -1.861 8.087 -2.877 1.00 0.00 N ATOM 360 CA CYS A 25 -2.568 6.824 -3.050 1.00 0.00 C ATOM 361 C CYS A 25 -2.739 6.108 -1.714 1.00 0.00 C ATOM 362 O CYS A 25 -2.153 6.504 -0.707 1.00 0.00 O ATOM 363 CB CYS A 25 -1.814 5.923 -4.031 1.00 0.00 C ATOM 364 SG CYS A 25 -0.203 5.337 -3.415 1.00 0.00 S ATOM 0 H CYS A 25 -1.030 8.027 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.556 7.043 -3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.436 5.060 -4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.659 6.468 -4.962 1.00 0.00 H new ATOM 369 N ALA A 26 -3.546 5.052 -1.714 1.00 0.00 N ATOM 370 CA ALA A 26 -3.792 4.279 -0.503 1.00 0.00 C ATOM 371 C ALA A 26 -3.329 2.836 -0.668 1.00 0.00 C ATOM 372 O ALA A 26 -3.551 2.218 -1.710 1.00 0.00 O ATOM 373 CB ALA A 26 -5.270 4.323 -0.140 1.00 0.00 C ATOM 0 H ALA A 26 -4.040 4.712 -2.539 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.216 4.727 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.440 3.742 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.572 5.356 0.030 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.858 3.903 -0.956 1.00 0.00 H new ATOM 379 N CYS A 27 -2.684 2.304 0.365 1.00 0.00 N ATOM 380 CA CYS A 27 -2.188 0.934 0.334 1.00 0.00 C ATOM 381 C CYS A 27 -3.000 0.040 1.266 1.00 0.00 C ATOM 382 O CYS A 27 -2.455 -0.846 1.924 1.00 0.00 O ATOM 383 CB CYS A 27 -0.711 0.895 0.730 1.00 0.00 C ATOM 384 SG CYS A 27 0.367 1.930 -0.311 1.00 0.00 S ATOM 0 H CYS A 27 -2.493 2.802 1.234 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.294 0.559 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.615 1.218 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.361 -0.136 0.684 1.00 0.00 H new ATOM 389 N SER A 28 -4.307 0.279 1.316 1.00 0.00 N ATOM 390 CA SER A 28 -5.195 -0.502 2.169 1.00 0.00 C ATOM 391 C SER A 28 -6.361 -1.069 1.367 1.00 0.00 C ATOM 392 O SER A 28 -6.799 -0.472 0.383 1.00 0.00 O ATOM 393 CB SER A 28 -5.722 0.362 3.318 1.00 0.00 C ATOM 394 OG SER A 28 -6.463 1.465 2.826 1.00 0.00 O ATOM 0 H SER A 28 -4.774 1.007 0.776 1.00 0.00 H new ATOM 0 HA SER A 28 -4.624 -1.334 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.352 -0.241 3.972 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.887 0.720 3.921 1.00 0.00 H new ATOM 0 HG SER A 28 -6.791 2.001 3.578 1.00 0.00 H new ATOM 400 N ASP A 29 -6.859 -2.223 1.794 1.00 0.00 N ATOM 401 CA ASP A 29 -7.976 -2.872 1.116 1.00 0.00 C ATOM 402 C ASP A 29 -9.067 -1.861 0.779 1.00 0.00 C ATOM 403 O ASP A 29 -9.590 -1.846 -0.336 1.00 0.00 O ATOM 404 CB ASP A 29 -8.550 -3.990 1.988 1.00 0.00 C ATOM 405 CG ASP A 29 -7.674 -5.228 1.992 1.00 0.00 C ATOM 406 OD1 ASP A 29 -6.444 -5.084 2.143 1.00 0.00 O ATOM 407 OD2 ASP A 29 -8.221 -6.341 1.843 1.00 0.00 O ATOM 0 H ASP A 29 -6.507 -2.729 2.607 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.605 -3.303 0.186 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.666 -3.627 3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.545 -4.253 1.628 1.00 0.00 H new ATOM 412 N ASP A 30 -9.408 -1.021 1.750 1.00 0.00 N ATOM 413 CA ASP A 30 -10.439 -0.007 1.556 1.00 0.00 C ATOM 414 C ASP A 30 -10.305 0.649 0.186 1.00 0.00 C ATOM 415 O ASP A 30 -11.302 0.985 -0.454 1.00 0.00 O ATOM 416 CB ASP A 30 -10.352 1.054 2.654 1.00 0.00 C ATOM 417 CG ASP A 30 -10.797 0.527 4.005 1.00 0.00 C ATOM 418 OD1 ASP A 30 -9.989 -0.153 4.672 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.953 0.794 4.394 1.00 0.00 O ATOM 0 H ASP A 30 -8.986 -1.022 2.679 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.411 -0.497 1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.326 1.413 2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.970 1.909 2.379 1.00 0.00 H new ATOM 424 N CYS A 31 -9.065 0.831 -0.259 1.00 0.00 N ATOM 425 CA CYS A 31 -8.799 1.448 -1.553 1.00 0.00 C ATOM 426 C CYS A 31 -9.589 0.755 -2.659 1.00 0.00 C ATOM 427 O CYS A 31 -10.153 1.409 -3.537 1.00 0.00 O ATOM 428 CB CYS A 31 -7.303 1.394 -1.869 1.00 0.00 C ATOM 429 SG CYS A 31 -6.768 -0.152 -2.667 1.00 0.00 S ATOM 0 H CYS A 31 -8.229 0.560 0.258 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.116 2.490 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.049 2.232 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.742 1.526 -0.944 1.00 0.00 H new ATOM 434 N LYS A 32 -9.626 -0.572 -2.610 1.00 0.00 N ATOM 435 CA LYS A 32 -10.348 -1.355 -3.606 1.00 0.00 C ATOM 436 C LYS A 32 -11.754 -0.806 -3.815 1.00 0.00 C ATOM 437 O LYS A 32 -12.224 -0.691 -4.948 1.00 0.00 O ATOM 438 CB LYS A 32 -10.420 -2.822 -3.176 1.00 0.00 C ATOM 439 CG LYS A 32 -9.187 -3.627 -3.549 1.00 0.00 C ATOM 440 CD LYS A 32 -9.190 -4.000 -5.023 1.00 0.00 C ATOM 441 CE LYS A 32 -8.172 -5.090 -5.322 1.00 0.00 C ATOM 442 NZ LYS A 32 -8.312 -5.611 -6.711 1.00 0.00 N ATOM 0 H LYS A 32 -9.164 -1.128 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.806 -1.285 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.561 -2.869 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.296 -3.283 -3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.291 -3.049 -3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.145 -4.532 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.185 -4.340 -5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.968 -3.118 -5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.165 -4.696 -5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.296 -5.908 -4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.601 -6.352 -6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.264 -6.010 -6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.168 -4.835 -7.389 1.00 0.00 H new ATOM 456 N ASP A 33 -12.422 -0.467 -2.718 1.00 0.00 N ATOM 457 CA ASP A 33 -13.774 0.075 -2.782 1.00 0.00 C ATOM 458 C ASP A 33 -13.757 1.529 -3.241 1.00 0.00 C ATOM 459 O ASP A 33 -14.311 1.865 -4.287 1.00 0.00 O ATOM 460 CB ASP A 33 -14.455 -0.034 -1.416 1.00 0.00 C ATOM 461 CG ASP A 33 -14.282 -1.404 -0.791 1.00 0.00 C ATOM 462 OD1 ASP A 33 -14.608 -2.407 -1.459 1.00 0.00 O ATOM 463 OD2 ASP A 33 -13.821 -1.474 0.368 1.00 0.00 O ATOM 0 H ASP A 33 -12.049 -0.558 -1.773 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.338 -0.509 -3.509 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.044 0.722 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.518 0.181 -1.525 1.00 0.00 H new ATOM 468 N GLN A 34 -13.120 2.386 -2.451 1.00 0.00 N ATOM 469 CA GLN A 34 -13.033 3.805 -2.776 1.00 0.00 C ATOM 470 C GLN A 34 -12.544 4.006 -4.206 1.00 0.00 C ATOM 471 O GLN A 34 -13.241 4.588 -5.036 1.00 0.00 O ATOM 472 CB GLN A 34 -12.097 4.518 -1.799 1.00 0.00 C ATOM 473 CG GLN A 34 -12.691 4.700 -0.411 1.00 0.00 C ATOM 474 CD GLN A 34 -13.472 5.992 -0.276 1.00 0.00 C ATOM 475 OE1 GLN A 34 -14.653 6.036 -0.882 1.00 0.00 O flip ATOM 476 NE2 GLN A 34 -13.020 6.941 0.366 1.00 0.00 N flip ATOM 0 H GLN A 34 -12.656 2.123 -1.581 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.031 4.234 -2.689 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.170 3.950 -1.717 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.837 5.496 -2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -13.347 3.858 -0.187 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.890 4.685 0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.108 6.864 0.816 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.558 7.804 0.448 1.00 0.00 H new ATOM 485 N GLY A 35 -11.337 3.522 -4.487 1.00 0.00 N ATOM 486 CA GLY A 35 -10.774 3.659 -5.818 1.00 0.00 C ATOM 487 C GLY A 35 -9.544 4.544 -5.838 1.00 0.00 C ATOM 488 O GLY A 35 -9.368 5.353 -6.749 1.00 0.00 O ATOM 0 H GLY A 35 -10.740 3.038 -3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.515 2.673 -6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.528 4.074 -6.487 1.00 0.00 H new ATOM 492 N ASP A 36 -8.690 4.390 -4.831 1.00 0.00 N ATOM 493 CA ASP A 36 -7.469 5.181 -4.737 1.00 0.00 C ATOM 494 C ASP A 36 -6.261 4.288 -4.469 1.00 0.00 C ATOM 495 O ASP A 36 -5.379 4.637 -3.684 1.00 0.00 O ATOM 496 CB ASP A 36 -7.599 6.229 -3.630 1.00 0.00 C ATOM 497 CG ASP A 36 -8.873 7.043 -3.750 1.00 0.00 C ATOM 498 OD1 ASP A 36 -9.966 6.454 -3.619 1.00 0.00 O ATOM 499 OD2 ASP A 36 -8.776 8.267 -3.975 1.00 0.00 O ATOM 0 H ASP A 36 -8.821 3.725 -4.069 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.319 5.687 -5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.578 5.733 -2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.739 6.898 -3.664 1.00 0.00 H new ATOM 504 N CYS A 37 -6.229 3.133 -5.126 1.00 0.00 N ATOM 505 CA CYS A 37 -5.132 2.188 -4.959 1.00 0.00 C ATOM 506 C CYS A 37 -3.922 2.606 -5.790 1.00 0.00 C ATOM 507 O CYS A 37 -4.036 2.853 -6.992 1.00 0.00 O ATOM 508 CB CYS A 37 -5.577 0.781 -5.360 1.00 0.00 C ATOM 509 SG CYS A 37 -7.192 0.288 -4.673 1.00 0.00 S ATOM 0 H CYS A 37 -6.951 2.829 -5.779 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.846 2.186 -3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.623 0.722 -6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.822 0.066 -5.034 1.00 0.00 H new ATOM 514 N CYS A 38 -2.765 2.685 -5.143 1.00 0.00 N ATOM 515 CA CYS A 38 -1.533 3.073 -5.819 1.00 0.00 C ATOM 516 C CYS A 38 -1.435 2.411 -7.191 1.00 0.00 C ATOM 517 O CYS A 38 -2.093 1.404 -7.453 1.00 0.00 O ATOM 518 CB CYS A 38 -0.319 2.696 -4.970 1.00 0.00 C ATOM 519 SG CYS A 38 -0.392 3.306 -3.255 1.00 0.00 S ATOM 0 H CYS A 38 -2.654 2.485 -4.149 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.548 4.154 -5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.223 1.610 -4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.580 3.088 -5.446 1.00 0.00 H new ATOM 524 N ILE A 39 -0.610 2.984 -8.060 1.00 0.00 N ATOM 525 CA ILE A 39 -0.424 2.450 -9.404 1.00 0.00 C ATOM 526 C ILE A 39 0.079 1.011 -9.357 1.00 0.00 C ATOM 527 O ILE A 39 -0.229 0.206 -10.235 1.00 0.00 O ATOM 528 CB ILE A 39 0.567 3.302 -10.217 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.758 2.707 -11.614 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.900 3.402 -9.491 1.00 0.00 C ATOM 531 CD1 ILE A 39 1.415 3.658 -12.590 1.00 0.00 C ATOM 0 H ILE A 39 -0.059 3.818 -7.858 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.398 2.477 -9.892 1.00 0.00 H new ATOM 0 HB ILE A 39 0.158 4.307 -10.323 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.363 1.804 -11.536 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.213 2.407 -12.009 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.590 4.008 -10.079 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.750 3.866 -8.516 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.317 2.404 -9.357 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.519 3.170 -13.559 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.800 4.551 -12.697 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.400 3.938 -12.218 1.00 0.00 H new ATOM 543 N ASN A 40 0.855 0.694 -8.325 1.00 0.00 N ATOM 544 CA ASN A 40 1.401 -0.649 -8.164 1.00 0.00 C ATOM 545 C ASN A 40 1.014 -1.234 -6.808 1.00 0.00 C ATOM 546 O ASN A 40 1.837 -1.845 -6.127 1.00 0.00 O ATOM 547 CB ASN A 40 2.923 -0.624 -8.305 1.00 0.00 C ATOM 548 CG ASN A 40 3.558 0.513 -7.527 1.00 0.00 C ATOM 549 OD1 ASN A 40 4.066 1.471 -8.109 1.00 0.00 O ATOM 550 ND2 ASN A 40 3.531 0.411 -6.203 1.00 0.00 N ATOM 0 H ASN A 40 1.120 1.348 -7.589 1.00 0.00 H new ATOM 0 HA ASN A 40 0.981 -1.281 -8.946 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.333 -1.572 -7.957 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.186 -0.531 -9.359 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.942 1.145 -5.626 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.099 -0.401 -5.763 1.00 0.00 H new ATOM 557 N TYR A 41 -0.242 -1.041 -6.423 1.00 0.00 N ATOM 558 CA TYR A 41 -0.739 -1.546 -5.148 1.00 0.00 C ATOM 559 C TYR A 41 -0.890 -3.064 -5.187 1.00 0.00 C ATOM 560 O TYR A 41 -0.540 -3.758 -4.231 1.00 0.00 O ATOM 561 CB TYR A 41 -2.080 -0.898 -4.805 1.00 0.00 C ATOM 562 CG TYR A 41 -2.956 -1.751 -3.917 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.805 -2.709 -4.459 1.00 0.00 C ATOM 564 CD2 TYR A 41 -2.935 -1.601 -2.536 1.00 0.00 C ATOM 565 CE1 TYR A 41 -4.608 -3.490 -3.651 1.00 0.00 C ATOM 566 CE2 TYR A 41 -3.733 -2.380 -1.720 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.568 -3.323 -2.283 1.00 0.00 C ATOM 568 OH TYR A 41 -5.365 -4.101 -1.475 1.00 0.00 O ATOM 0 H TYR A 41 -0.936 -0.538 -6.976 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.013 -1.289 -4.377 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.897 0.056 -4.311 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.616 -0.681 -5.729 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.837 -2.845 -5.530 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.284 -0.863 -2.092 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.264 -4.228 -4.089 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.703 -2.251 -0.648 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.216 -3.858 -0.537 1.00 0.00 H new ATOM 578 N SER A 42 -1.413 -3.572 -6.298 1.00 0.00 N ATOM 579 CA SER A 42 -1.614 -5.007 -6.461 1.00 0.00 C ATOM 580 C SER A 42 -0.279 -5.729 -6.619 1.00 0.00 C ATOM 581 O SER A 42 -0.090 -6.829 -6.101 1.00 0.00 O ATOM 582 CB SER A 42 -2.504 -5.284 -7.675 1.00 0.00 C ATOM 583 OG SER A 42 -1.911 -4.793 -8.864 1.00 0.00 O ATOM 0 H SER A 42 -1.705 -3.011 -7.099 1.00 0.00 H new ATOM 0 HA SER A 42 -2.106 -5.384 -5.565 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.676 -6.356 -7.767 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.478 -4.816 -7.530 1.00 0.00 H new ATOM 0 HG SER A 42 -2.498 -4.984 -9.625 1.00 0.00 H new ATOM 589 N SER A 43 0.644 -5.100 -7.340 1.00 0.00 N ATOM 590 CA SER A 43 1.961 -5.682 -7.572 1.00 0.00 C ATOM 591 C SER A 43 2.749 -5.779 -6.269 1.00 0.00 C ATOM 592 O SER A 43 3.434 -6.770 -6.016 1.00 0.00 O ATOM 593 CB SER A 43 2.738 -4.849 -8.591 1.00 0.00 C ATOM 594 OG SER A 43 1.979 -4.645 -9.770 1.00 0.00 O ATOM 0 H SER A 43 0.504 -4.187 -7.774 1.00 0.00 H new ATOM 0 HA SER A 43 1.822 -6.688 -7.968 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.001 -3.886 -8.153 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.673 -5.352 -8.839 1.00 0.00 H new ATOM 0 HG SER A 43 2.498 -4.108 -10.404 1.00 0.00 H new ATOM 600 N VAL A 44 2.645 -4.742 -5.444 1.00 0.00 N ATOM 601 CA VAL A 44 3.346 -4.708 -4.166 1.00 0.00 C ATOM 602 C VAL A 44 2.610 -5.530 -3.113 1.00 0.00 C ATOM 603 O VAL A 44 3.199 -6.390 -2.457 1.00 0.00 O ATOM 604 CB VAL A 44 3.509 -3.266 -3.653 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.149 -3.258 -2.272 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.331 -2.442 -4.633 1.00 0.00 C ATOM 0 H VAL A 44 2.082 -3.914 -5.638 1.00 0.00 H new ATOM 0 HA VAL A 44 4.333 -5.139 -4.335 1.00 0.00 H new ATOM 0 HB VAL A 44 2.520 -2.815 -3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.256 -2.230 -1.926 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.519 -3.811 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.131 -3.727 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.436 -1.425 -4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.318 -2.891 -4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.829 -2.419 -5.600 1.00 0.00 H new ATOM 616 N CYS A 45 1.319 -5.261 -2.957 1.00 0.00 N ATOM 617 CA CYS A 45 0.499 -5.974 -1.985 1.00 0.00 C ATOM 618 C CYS A 45 0.075 -7.336 -2.527 1.00 0.00 C ATOM 619 O CYS A 45 0.440 -8.374 -1.976 1.00 0.00 O ATOM 620 CB CYS A 45 -0.737 -5.149 -1.625 1.00 0.00 C ATOM 621 SG CYS A 45 -0.359 -3.538 -0.860 1.00 0.00 S ATOM 0 H CYS A 45 0.817 -4.553 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 45 1.097 -6.129 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.325 -4.982 -2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.360 -5.726 -0.942 1.00 0.00 H new ATOM 626 N GLN A 46 -0.697 -7.322 -3.608 1.00 0.00 N ATOM 627 CA GLN A 46 -1.171 -8.556 -4.224 1.00 0.00 C ATOM 628 C GLN A 46 -0.087 -9.182 -5.095 1.00 0.00 C ATOM 629 O GLN A 46 -0.353 -9.633 -6.208 1.00 0.00 O ATOM 630 CB GLN A 46 -2.421 -8.286 -5.062 1.00 0.00 C ATOM 631 CG GLN A 46 -3.600 -7.774 -4.248 1.00 0.00 C ATOM 632 CD GLN A 46 -3.785 -8.531 -2.948 1.00 0.00 C ATOM 633 OE1 GLN A 46 -3.825 -9.762 -2.933 1.00 0.00 O ATOM 634 NE2 GLN A 46 -3.897 -7.798 -1.846 1.00 0.00 N ATOM 0 H GLN A 46 -1.008 -6.470 -4.076 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.421 -9.256 -3.427 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.180 -7.556 -5.835 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.713 -9.205 -5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.454 -6.716 -4.030 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.510 -7.854 -4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -3.858 -6.780 -1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.022 -8.253 -0.942 1.00 0.00 H new ATOM 643 N GLY A 47 1.139 -9.206 -4.579 1.00 0.00 N ATOM 644 CA GLY A 47 2.246 -9.777 -5.325 1.00 0.00 C ATOM 645 C GLY A 47 2.173 -11.290 -5.400 1.00 0.00 C ATOM 646 O GLY A 47 2.015 -11.961 -4.382 1.00 0.00 O ATOM 0 H GLY A 47 1.385 -8.841 -3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.251 -9.366 -6.334 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.186 -9.484 -4.857 1.00 0.00 H new