USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 31:sc= 0.178 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0888 USER MOD Single : A 14 ASN : amide:sc= 1.24 K(o=1.2,f=-0.13) USER MOD Single : A 17 LYS NZ :NH3+ 146:sc= 0.799 (180deg=-2.18!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN :FLIP amide:sc= -1.68 F(o=-3!,f=-1.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0.153 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.81) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 35 TYR OH : rot 61:sc= 1.02 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 -6.335 -5.859 -6.581 1.00 0.00 N ATOM 48 CA SER A 4 -4.895 -5.968 -6.642 1.00 0.00 C ATOM 49 C SER A 4 -4.280 -4.578 -6.716 1.00 0.00 C ATOM 50 O SER A 4 -4.727 -3.732 -7.494 1.00 0.00 O ATOM 51 CB SER A 4 -4.485 -6.809 -7.850 1.00 0.00 C ATOM 52 OG SER A 4 -5.203 -8.036 -7.881 1.00 0.00 O ATOM 0 HA SER A 4 -4.529 -6.463 -5.742 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.672 -6.250 -8.767 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.414 -7.010 -7.812 1.00 0.00 H new ATOM 0 HG SER A 4 -6.092 -7.905 -7.489 1.00 0.00 H new ATOM 58 N CYS A 5 -3.274 -4.342 -5.895 1.00 0.00 N ATOM 59 CA CYS A 5 -2.669 -3.025 -5.801 1.00 0.00 C ATOM 60 C CYS A 5 -1.863 -2.688 -7.046 1.00 0.00 C ATOM 61 O CYS A 5 -1.332 -3.577 -7.712 1.00 0.00 O ATOM 62 CB CYS A 5 -1.769 -2.942 -4.570 1.00 0.00 C ATOM 63 SG CYS A 5 -1.905 -1.364 -3.674 1.00 0.00 S ATOM 0 H CYS A 5 -2.858 -5.044 -5.283 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.477 -2.299 -5.712 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.019 -3.758 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.733 -3.088 -4.877 1.00 0.00 H new ATOM 68 N LYS A 6 -1.806 -1.401 -7.365 1.00 0.00 N ATOM 69 CA LYS A 6 -0.959 -0.903 -8.437 1.00 0.00 C ATOM 70 C LYS A 6 -0.399 0.472 -8.070 1.00 0.00 C ATOM 71 O LYS A 6 0.478 0.577 -7.212 1.00 0.00 O ATOM 72 CB LYS A 6 -1.735 -0.845 -9.757 1.00 0.00 C ATOM 73 CG LYS A 6 -1.599 -2.107 -10.589 1.00 0.00 C ATOM 74 CD LYS A 6 -1.714 -1.808 -12.073 1.00 0.00 C ATOM 75 CE LYS A 6 -3.145 -1.956 -12.561 1.00 0.00 C ATOM 76 NZ LYS A 6 -3.423 -1.094 -13.738 1.00 0.00 N ATOM 0 H LYS A 6 -2.344 -0.677 -6.889 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.124 -1.590 -8.571 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.790 -0.671 -9.543 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.383 0.006 -10.340 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.637 -2.577 -10.385 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.371 -2.820 -10.299 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.364 -0.794 -12.269 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.066 -2.483 -12.633 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.333 -2.997 -12.822 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.832 -1.700 -11.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.410 -1.225 -14.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.268 -0.098 -13.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.786 -1.355 -14.517 1.00 0.00 H new ATOM 90 N GLY A 7 -0.943 1.528 -8.668 1.00 0.00 N ATOM 91 CA GLY A 7 -0.389 2.858 -8.485 1.00 0.00 C ATOM 92 C GLY A 7 -0.985 3.603 -7.305 1.00 0.00 C ATOM 93 O GLY A 7 -1.180 4.814 -7.366 1.00 0.00 O ATOM 0 H GLY A 7 -1.760 1.486 -9.278 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.689 2.778 -8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.553 3.439 -9.392 1.00 0.00 H new ATOM 97 N ARG A 8 -1.261 2.890 -6.220 1.00 0.00 N ATOM 98 CA ARG A 8 -1.787 3.529 -5.016 1.00 0.00 C ATOM 99 C ARG A 8 -0.680 4.301 -4.309 1.00 0.00 C ATOM 100 O ARG A 8 -0.935 5.289 -3.625 1.00 0.00 O ATOM 101 CB ARG A 8 -2.393 2.498 -4.054 1.00 0.00 C ATOM 102 CG ARG A 8 -3.440 1.599 -4.684 1.00 0.00 C ATOM 103 CD ARG A 8 -4.833 1.918 -4.161 1.00 0.00 C ATOM 104 NE ARG A 8 -5.684 2.514 -5.194 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.741 3.822 -5.458 1.00 0.00 C ATOM 106 NH1 ARG A 8 -5.052 4.693 -4.728 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.515 4.263 -6.441 1.00 0.00 N ATOM 0 H ARG A 8 -1.132 1.881 -6.147 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.576 4.216 -5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.592 1.878 -3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.842 3.024 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.420 1.719 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.201 0.557 -4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.299 1.005 -3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.755 2.602 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.271 1.890 -5.747 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.471 4.365 -3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.104 5.689 -4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.064 3.604 -6.993 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.561 5.261 -6.645 1.00 0.00 H new ATOM 121 N CYS A 9 0.557 3.860 -4.516 1.00 0.00 N ATOM 122 CA CYS A 9 1.702 4.430 -3.814 1.00 0.00 C ATOM 123 C CYS A 9 2.025 5.816 -4.347 1.00 0.00 C ATOM 124 O CYS A 9 2.627 6.638 -3.653 1.00 0.00 O ATOM 125 CB CYS A 9 2.917 3.516 -3.970 1.00 0.00 C ATOM 126 SG CYS A 9 3.336 2.561 -2.476 1.00 0.00 S ATOM 0 H CYS A 9 0.792 3.109 -5.165 1.00 0.00 H new ATOM 0 HA CYS A 9 1.450 4.517 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.732 2.822 -4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.778 4.121 -4.253 1.00 0.00 H new ATOM 131 N THR A 10 1.619 6.071 -5.579 1.00 0.00 N ATOM 132 CA THR A 10 1.886 7.338 -6.225 1.00 0.00 C ATOM 133 C THR A 10 0.780 8.342 -5.930 1.00 0.00 C ATOM 134 O THR A 10 1.035 9.538 -5.772 1.00 0.00 O ATOM 135 CB THR A 10 2.021 7.136 -7.738 1.00 0.00 C ATOM 136 OG1 THR A 10 1.221 6.021 -8.145 1.00 0.00 O ATOM 137 CG2 THR A 10 3.462 6.867 -8.102 1.00 0.00 C ATOM 0 H THR A 10 1.099 5.408 -6.154 1.00 0.00 H new ATOM 0 HA THR A 10 2.822 7.734 -5.830 1.00 0.00 H new ATOM 0 HB THR A 10 1.684 8.041 -8.244 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.306 5.893 -9.113 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.545 6.725 -9.180 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.078 7.714 -7.799 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.805 5.968 -7.590 1.00 0.00 H new ATOM 145 N GLU A 11 -0.450 7.848 -5.856 1.00 0.00 N ATOM 146 CA GLU A 11 -1.593 8.689 -5.531 1.00 0.00 C ATOM 147 C GLU A 11 -1.548 9.097 -4.064 1.00 0.00 C ATOM 148 O GLU A 11 -1.787 10.256 -3.722 1.00 0.00 O ATOM 149 CB GLU A 11 -2.902 7.950 -5.817 1.00 0.00 C ATOM 150 CG GLU A 11 -3.073 7.545 -7.270 1.00 0.00 C ATOM 151 CD GLU A 11 -4.218 6.569 -7.469 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.248 6.701 -6.774 1.00 0.00 O ATOM 153 OE2 GLU A 11 -4.094 5.662 -8.316 1.00 0.00 O ATOM 0 H GLU A 11 -0.681 6.868 -6.017 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.547 9.582 -6.154 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.948 7.057 -5.193 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.738 8.586 -5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.249 8.435 -7.874 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.148 7.094 -7.630 1.00 0.00 H new ATOM 160 N GLY A 12 -1.228 8.135 -3.209 1.00 0.00 N ATOM 161 CA GLY A 12 -1.193 8.381 -1.784 1.00 0.00 C ATOM 162 C GLY A 12 -2.172 7.495 -1.048 1.00 0.00 C ATOM 163 O GLY A 12 -2.934 6.754 -1.676 1.00 0.00 O ATOM 0 H GLY A 12 -0.990 7.181 -3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.186 8.204 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.428 9.427 -1.588 1.00 0.00 H new ATOM 167 N PHE A 13 -2.159 7.557 0.274 1.00 0.00 N ATOM 168 CA PHE A 13 -3.066 6.751 1.069 1.00 0.00 C ATOM 169 C PHE A 13 -4.469 7.337 1.035 1.00 0.00 C ATOM 170 O PHE A 13 -4.739 8.378 1.633 1.00 0.00 O ATOM 171 CB PHE A 13 -2.578 6.636 2.517 1.00 0.00 C ATOM 172 CG PHE A 13 -3.139 5.435 3.232 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.482 5.380 3.567 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.328 4.361 3.556 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.010 4.278 4.203 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.849 3.251 4.197 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.192 3.210 4.519 1.00 0.00 C ATOM 0 H PHE A 13 -1.533 8.154 0.815 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.090 5.751 0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.489 6.581 2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.856 7.539 3.061 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.125 6.214 3.326 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.278 4.390 3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.060 4.249 4.454 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.207 2.418 4.445 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.602 2.344 5.017 1.00 0.00 H new ATOM 187 N ASN A 14 -5.355 6.665 0.325 1.00 0.00 N ATOM 188 CA ASN A 14 -6.752 7.031 0.300 1.00 0.00 C ATOM 189 C ASN A 14 -7.508 6.243 1.357 1.00 0.00 C ATOM 190 O ASN A 14 -7.831 5.074 1.145 1.00 0.00 O ATOM 191 CB ASN A 14 -7.336 6.743 -1.079 1.00 0.00 C ATOM 192 CG ASN A 14 -7.561 8.006 -1.875 1.00 0.00 C ATOM 193 OD1 ASN A 14 -6.686 8.461 -2.611 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.738 8.573 -1.736 1.00 0.00 N ATOM 0 H ASN A 14 -5.124 5.853 -0.248 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.848 8.096 0.512 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.662 6.085 -1.627 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.281 6.211 -0.968 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.957 9.426 -2.250 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.433 8.160 -1.114 1.00 0.00 H new ATOM 201 N VAL A 15 -7.789 6.875 2.493 1.00 0.00 N ATOM 202 CA VAL A 15 -8.487 6.201 3.588 1.00 0.00 C ATOM 203 C VAL A 15 -9.986 6.102 3.287 1.00 0.00 C ATOM 204 O VAL A 15 -10.837 6.496 4.086 1.00 0.00 O ATOM 205 CB VAL A 15 -8.270 6.905 4.950 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.347 5.896 6.088 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.937 7.639 4.986 1.00 0.00 C ATOM 0 H VAL A 15 -7.546 7.848 2.681 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.062 5.200 3.665 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.064 7.641 5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.192 6.407 7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.328 5.421 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.576 5.137 5.954 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.814 8.123 5.955 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.126 6.928 4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.915 8.393 4.199 1.00 0.00 H new ATOM 217 N ASP A 16 -10.280 5.573 2.111 1.00 0.00 N ATOM 218 CA ASP A 16 -11.647 5.376 1.649 1.00 0.00 C ATOM 219 C ASP A 16 -11.712 4.195 0.685 1.00 0.00 C ATOM 220 O ASP A 16 -12.727 3.501 0.602 1.00 0.00 O ATOM 221 CB ASP A 16 -12.187 6.646 0.974 1.00 0.00 C ATOM 222 CG ASP A 16 -11.932 6.688 -0.523 1.00 0.00 C ATOM 223 OD1 ASP A 16 -10.822 7.089 -0.924 1.00 0.00 O ATOM 224 OD2 ASP A 16 -12.842 6.330 -1.303 1.00 0.00 O ATOM 0 H ASP A 16 -9.572 5.265 1.444 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.273 5.160 2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -13.260 6.717 1.155 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.728 7.519 1.438 1.00 0.00 H new ATOM 229 N LYS A 17 -10.622 3.971 -0.046 1.00 0.00 N ATOM 230 CA LYS A 17 -10.528 2.831 -0.942 1.00 0.00 C ATOM 231 C LYS A 17 -10.255 1.560 -0.148 1.00 0.00 C ATOM 232 O LYS A 17 -9.837 1.625 1.008 1.00 0.00 O ATOM 233 CB LYS A 17 -9.439 3.062 -1.996 1.00 0.00 C ATOM 234 CG LYS A 17 -9.934 3.824 -3.218 1.00 0.00 C ATOM 235 CD LYS A 17 -11.059 3.084 -3.931 1.00 0.00 C ATOM 236 CE LYS A 17 -12.431 3.662 -3.592 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.457 5.149 -3.660 1.00 0.00 N ATOM 0 H LYS A 17 -9.794 4.566 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.479 2.715 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.615 3.613 -1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.041 2.098 -2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.284 4.810 -2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.106 3.979 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.901 3.135 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.032 2.030 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.172 3.257 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.719 3.342 -2.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.390 5.465 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.276 5.543 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.723 5.479 -4.319 1.00 0.00 H new ATOM 251 N LYS A 18 -10.479 0.415 -0.775 1.00 0.00 N ATOM 252 CA LYS A 18 -10.440 -0.861 -0.070 1.00 0.00 C ATOM 253 C LYS A 18 -9.006 -1.311 0.178 1.00 0.00 C ATOM 254 O LYS A 18 -8.578 -1.443 1.324 1.00 0.00 O ATOM 255 CB LYS A 18 -11.205 -1.932 -0.855 1.00 0.00 C ATOM 256 CG LYS A 18 -12.359 -1.382 -1.683 1.00 0.00 C ATOM 257 CD LYS A 18 -13.430 -0.745 -0.809 1.00 0.00 C ATOM 258 CE LYS A 18 -14.781 -0.730 -1.502 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.558 -1.962 -1.215 1.00 0.00 N ATOM 0 H LYS A 18 -10.690 0.341 -1.770 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.923 -0.722 0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.510 -2.450 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.593 -2.673 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.980 -0.643 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.801 -2.187 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.508 -1.293 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.137 0.275 -0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -15.348 0.142 -1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.637 -0.633 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.474 -1.916 -1.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.028 -2.792 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.717 -2.042 -0.190 1.00 0.00 H new ATOM 273 N CYS A 19 -8.268 -1.551 -0.894 1.00 0.00 N ATOM 274 CA CYS A 19 -6.874 -1.945 -0.771 1.00 0.00 C ATOM 275 C CYS A 19 -5.983 -0.725 -0.933 1.00 0.00 C ATOM 276 O CYS A 19 -6.225 0.124 -1.796 1.00 0.00 O ATOM 277 CB CYS A 19 -6.515 -3.018 -1.802 1.00 0.00 C ATOM 278 SG CYS A 19 -5.418 -4.326 -1.156 1.00 0.00 S ATOM 0 H CYS A 19 -8.608 -1.481 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.716 -2.372 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.433 -3.476 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.033 -2.541 -2.655 1.00 0.00 H new ATOM 283 N GLN A 20 -4.952 -0.638 -0.109 1.00 0.00 N ATOM 284 CA GLN A 20 -4.118 0.545 -0.065 1.00 0.00 C ATOM 285 C GLN A 20 -2.643 0.195 -0.140 1.00 0.00 C ATOM 286 O GLN A 20 -2.203 -0.807 0.421 1.00 0.00 O ATOM 287 CB GLN A 20 -4.389 1.310 1.228 1.00 0.00 C ATOM 288 CG GLN A 20 -4.549 2.801 1.029 1.00 0.00 C ATOM 289 CD GLN A 20 -5.441 3.134 -0.148 1.00 0.00 C ATOM 290 OE1 GLN A 20 -6.693 2.720 -0.071 1.00 0.00 O flip ATOM 291 NE2 GLN A 20 -5.009 3.758 -1.117 1.00 0.00 N flip ATOM 0 H GLN A 20 -4.675 -1.376 0.539 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.364 1.161 -0.930 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.293 0.915 1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.570 1.131 1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.966 3.243 1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.568 3.252 0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.035 4.059 -1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.625 3.974 -1.901 1.00 0.00 H new ATOM 300 N CYS A 21 -1.886 1.029 -0.835 1.00 0.00 N ATOM 301 CA CYS A 21 -0.439 0.935 -0.816 1.00 0.00 C ATOM 302 C CYS A 21 0.144 2.329 -0.668 1.00 0.00 C ATOM 303 O CYS A 21 -0.074 3.191 -1.512 1.00 0.00 O ATOM 304 CB CYS A 21 0.074 0.300 -2.108 1.00 0.00 C ATOM 305 SG CYS A 21 -0.395 -1.446 -2.325 1.00 0.00 S ATOM 0 H CYS A 21 -2.253 1.780 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.133 0.310 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.303 0.873 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.161 0.377 -2.130 1.00 0.00 H new ATOM 310 N ASP A 22 0.858 2.541 0.418 1.00 0.00 N ATOM 311 CA ASP A 22 1.526 3.805 0.677 1.00 0.00 C ATOM 312 C ASP A 22 2.723 3.552 1.580 1.00 0.00 C ATOM 313 O ASP A 22 2.953 2.410 1.986 1.00 0.00 O ATOM 314 CB ASP A 22 0.547 4.788 1.327 1.00 0.00 C ATOM 315 CG ASP A 22 1.058 6.214 1.333 1.00 0.00 C ATOM 316 OD1 ASP A 22 0.891 6.923 0.321 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.629 6.630 2.359 1.00 0.00 O ATOM 0 H ASP A 22 0.993 1.842 1.149 1.00 0.00 H new ATOM 0 HA ASP A 22 1.873 4.245 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.404 4.751 0.795 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.351 4.473 2.352 1.00 0.00 H new ATOM 322 N GLU A 23 3.482 4.588 1.907 1.00 0.00 N ATOM 323 CA GLU A 23 4.458 4.484 2.980 1.00 0.00 C ATOM 324 C GLU A 23 3.706 4.380 4.307 1.00 0.00 C ATOM 325 O GLU A 23 4.189 3.803 5.280 1.00 0.00 O ATOM 326 CB GLU A 23 5.419 5.683 2.982 1.00 0.00 C ATOM 327 CG GLU A 23 4.733 7.042 3.027 1.00 0.00 C ATOM 328 CD GLU A 23 5.420 8.010 3.973 1.00 0.00 C ATOM 329 OE1 GLU A 23 6.576 7.745 4.369 1.00 0.00 O ATOM 330 OE2 GLU A 23 4.807 9.038 4.332 1.00 0.00 O ATOM 0 H GLU A 23 3.442 5.499 1.451 1.00 0.00 H new ATOM 0 HA GLU A 23 5.069 3.594 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.085 5.598 3.841 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.043 5.634 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.716 7.470 2.025 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.696 6.912 3.336 1.00 0.00 H new ATOM 337 N LEU A 24 2.491 4.924 4.307 1.00 0.00 N ATOM 338 CA LEU A 24 1.587 4.857 5.449 1.00 0.00 C ATOM 339 C LEU A 24 0.859 3.513 5.510 1.00 0.00 C ATOM 340 O LEU A 24 -0.133 3.370 6.226 1.00 0.00 O ATOM 341 CB LEU A 24 0.555 5.983 5.359 1.00 0.00 C ATOM 342 CG LEU A 24 0.910 7.257 6.123 1.00 0.00 C ATOM 343 CD1 LEU A 24 1.354 8.352 5.166 1.00 0.00 C ATOM 344 CD2 LEU A 24 -0.276 7.727 6.950 1.00 0.00 C ATOM 0 H LEU A 24 2.105 5.427 3.508 1.00 0.00 H new ATOM 0 HA LEU A 24 2.185 4.966 6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.410 6.237 4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.399 5.610 5.731 1.00 0.00 H new ATOM 0 HG LEU A 24 1.738 7.033 6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.602 9.250 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.231 8.018 4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.547 8.574 4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.007 8.636 7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.120 7.932 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.552 6.951 7.664 1.00 0.00 H new ATOM 356 N CYS A 25 1.337 2.535 4.752 1.00 0.00 N ATOM 357 CA CYS A 25 0.698 1.226 4.719 1.00 0.00 C ATOM 358 C CYS A 25 0.767 0.561 6.092 1.00 0.00 C ATOM 359 O CYS A 25 -0.243 0.080 6.602 1.00 0.00 O ATOM 360 CB CYS A 25 1.336 0.340 3.637 1.00 0.00 C ATOM 361 SG CYS A 25 1.932 -1.284 4.215 1.00 0.00 S ATOM 0 H CYS A 25 2.160 2.622 4.155 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.353 1.359 4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.606 0.180 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.173 0.880 3.195 1.00 0.00 H new ATOM 366 N SER A 26 1.949 0.573 6.700 1.00 0.00 N ATOM 367 CA SER A 26 2.151 -0.015 8.020 1.00 0.00 C ATOM 368 C SER A 26 1.383 0.766 9.090 1.00 0.00 C ATOM 369 O SER A 26 1.017 0.227 10.133 1.00 0.00 O ATOM 370 CB SER A 26 3.642 -0.024 8.342 1.00 0.00 C ATOM 371 OG SER A 26 4.401 0.309 7.189 1.00 0.00 O ATOM 0 H SER A 26 2.789 0.987 6.295 1.00 0.00 H new ATOM 0 HA SER A 26 1.771 -1.037 8.014 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.852 0.687 9.141 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.936 -1.008 8.706 1.00 0.00 H new ATOM 0 HG SER A 26 5.355 0.301 7.412 1.00 0.00 H new ATOM 377 N TYR A 27 1.143 2.040 8.800 1.00 0.00 N ATOM 378 CA TYR A 27 0.421 2.934 9.697 1.00 0.00 C ATOM 379 C TYR A 27 -1.017 2.454 9.900 1.00 0.00 C ATOM 380 O TYR A 27 -1.554 2.520 11.004 1.00 0.00 O ATOM 381 CB TYR A 27 0.449 4.345 9.100 1.00 0.00 C ATOM 382 CG TYR A 27 -0.227 5.419 9.920 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.448 6.069 10.945 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.527 5.814 9.640 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.160 7.073 11.672 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.138 6.823 10.355 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.453 7.447 11.370 1.00 0.00 C ATOM 388 OH TYR A 27 -2.054 8.467 12.074 1.00 0.00 O ATOM 0 H TYR A 27 1.445 2.483 7.932 1.00 0.00 H new ATOM 0 HA TYR A 27 0.900 2.941 10.676 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.489 4.633 8.945 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.023 4.313 8.118 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.464 5.785 11.177 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.071 5.322 8.847 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.374 7.563 12.473 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.149 7.121 10.119 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.963 8.606 11.736 1.00 0.00 H new ATOM 398 N TYR A 28 -1.635 1.963 8.833 1.00 0.00 N ATOM 399 CA TYR A 28 -3.012 1.487 8.913 1.00 0.00 C ATOM 400 C TYR A 28 -3.076 -0.038 8.902 1.00 0.00 C ATOM 401 O TYR A 28 -4.093 -0.626 9.274 1.00 0.00 O ATOM 402 CB TYR A 28 -3.838 2.048 7.754 1.00 0.00 C ATOM 403 CG TYR A 28 -4.370 3.439 8.006 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.468 3.649 8.833 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.772 4.546 7.417 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.958 4.922 9.060 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.255 5.823 7.636 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.346 6.006 8.463 1.00 0.00 C ATOM 409 OH TYR A 28 -5.834 7.276 8.686 1.00 0.00 O ATOM 0 H TYR A 28 -1.210 1.884 7.909 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.429 1.839 9.857 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.223 2.061 6.854 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.675 1.378 7.558 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.946 2.804 9.306 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.914 4.407 6.776 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.815 5.067 9.701 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.782 6.671 7.164 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.290 7.926 8.194 1.00 0.00 H new ATOM 419 N GLN A 29 -1.980 -0.667 8.490 1.00 0.00 N ATOM 420 CA GLN A 29 -1.902 -2.122 8.369 1.00 0.00 C ATOM 421 C GLN A 29 -2.975 -2.643 7.416 1.00 0.00 C ATOM 422 O GLN A 29 -3.571 -3.697 7.639 1.00 0.00 O ATOM 423 CB GLN A 29 -2.026 -2.798 9.743 1.00 0.00 C ATOM 424 CG GLN A 29 -0.769 -3.534 10.177 1.00 0.00 C ATOM 425 CD GLN A 29 -0.287 -4.535 9.145 1.00 0.00 C ATOM 426 OE1 GLN A 29 0.540 -4.214 8.296 1.00 0.00 O ATOM 427 NE2 GLN A 29 -0.804 -5.753 9.203 1.00 0.00 N ATOM 0 H GLN A 29 -1.120 -0.184 8.230 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.924 -2.372 7.957 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.270 -2.042 10.489 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.858 -3.502 9.718 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.022 -2.809 10.370 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.963 -4.052 11.116 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.489 -5.983 9.923 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.517 -6.461 8.528 1.00 0.00 H new ATOM 436 N SER A 30 -3.207 -1.897 6.345 1.00 0.00 N ATOM 437 CA SER A 30 -4.235 -2.248 5.376 1.00 0.00 C ATOM 438 C SER A 30 -3.658 -2.277 3.960 1.00 0.00 C ATOM 439 O SER A 30 -4.283 -1.811 3.006 1.00 0.00 O ATOM 440 CB SER A 30 -5.387 -1.245 5.460 1.00 0.00 C ATOM 441 OG SER A 30 -5.683 -0.917 6.813 1.00 0.00 O ATOM 0 H SER A 30 -2.695 -1.042 6.125 1.00 0.00 H new ATOM 0 HA SER A 30 -4.610 -3.245 5.609 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.126 -0.340 4.912 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.273 -1.663 4.982 1.00 0.00 H new ATOM 0 HG SER A 30 -6.421 -0.273 6.840 1.00 0.00 H new ATOM 447 N CYS A 31 -2.461 -2.827 3.832 1.00 0.00 N ATOM 448 CA CYS A 31 -1.800 -2.906 2.537 1.00 0.00 C ATOM 449 C CYS A 31 -2.026 -4.271 1.902 1.00 0.00 C ATOM 450 O CYS A 31 -2.191 -5.269 2.602 1.00 0.00 O ATOM 451 CB CYS A 31 -0.303 -2.647 2.686 1.00 0.00 C ATOM 452 SG CYS A 31 0.241 -2.392 4.406 1.00 0.00 S ATOM 0 H CYS A 31 -1.928 -3.224 4.606 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.230 -2.142 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.244 -3.490 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.037 -1.768 2.098 1.00 0.00 H new ATOM 457 N CYS A 32 -2.047 -4.310 0.579 1.00 0.00 N ATOM 458 CA CYS A 32 -2.202 -5.563 -0.143 1.00 0.00 C ATOM 459 C CYS A 32 -0.916 -6.383 -0.065 1.00 0.00 C ATOM 460 O CYS A 32 0.167 -5.824 0.107 1.00 0.00 O ATOM 461 CB CYS A 32 -2.567 -5.281 -1.598 1.00 0.00 C ATOM 462 SG CYS A 32 -3.580 -3.780 -1.821 1.00 0.00 S ATOM 0 H CYS A 32 -1.959 -3.487 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.005 -6.139 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.651 -5.181 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.108 -6.137 -2.000 1.00 0.00 H new ATOM 467 N THR A 33 -1.036 -7.699 -0.187 1.00 0.00 N ATOM 468 CA THR A 33 0.116 -8.589 -0.101 1.00 0.00 C ATOM 469 C THR A 33 1.156 -8.276 -1.177 1.00 0.00 C ATOM 470 O THR A 33 2.358 -8.330 -0.928 1.00 0.00 O ATOM 471 CB THR A 33 -0.325 -10.056 -0.234 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.729 -10.111 -0.531 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.038 -10.830 1.045 1.00 0.00 C ATOM 0 H THR A 33 -1.924 -8.176 -0.347 1.00 0.00 H new ATOM 0 HA THR A 33 0.572 -8.429 0.876 1.00 0.00 H new ATOM 0 HB THR A 33 0.241 -10.515 -1.045 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.009 -11.046 -0.617 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.359 -11.864 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.032 -10.804 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.580 -10.376 1.874 1.00 0.00 H new ATOM 481 N ASP A 34 0.689 -7.921 -2.369 1.00 0.00 N ATOM 482 CA ASP A 34 1.587 -7.616 -3.476 1.00 0.00 C ATOM 483 C ASP A 34 1.905 -6.127 -3.523 1.00 0.00 C ATOM 484 O ASP A 34 1.967 -5.514 -4.589 1.00 0.00 O ATOM 485 CB ASP A 34 0.980 -8.081 -4.799 1.00 0.00 C ATOM 486 CG ASP A 34 1.678 -9.311 -5.344 1.00 0.00 C ATOM 487 OD1 ASP A 34 2.923 -9.360 -5.313 1.00 0.00 O ATOM 488 OD2 ASP A 34 0.980 -10.243 -5.797 1.00 0.00 O ATOM 0 H ASP A 34 -0.303 -7.838 -2.593 1.00 0.00 H new ATOM 0 HA ASP A 34 2.521 -8.155 -3.317 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.078 -8.299 -4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.043 -7.275 -5.530 1.00 0.00 H new ATOM 493 N TYR A 35 2.101 -5.559 -2.344 1.00 0.00 N ATOM 494 CA TYR A 35 2.442 -4.156 -2.199 1.00 0.00 C ATOM 495 C TYR A 35 3.865 -3.922 -2.682 1.00 0.00 C ATOM 496 O TYR A 35 4.150 -2.962 -3.394 1.00 0.00 O ATOM 497 CB TYR A 35 2.296 -3.749 -0.726 1.00 0.00 C ATOM 498 CG TYR A 35 3.035 -2.487 -0.334 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.639 -1.251 -0.817 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.119 -2.533 0.533 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.301 -0.098 -0.460 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.789 -1.382 0.899 1.00 0.00 C ATOM 503 CZ TYR A 35 4.375 -0.166 0.400 1.00 0.00 C ATOM 504 OH TYR A 35 5.036 0.983 0.763 1.00 0.00 O ATOM 0 H TYR A 35 2.027 -6.061 -1.459 1.00 0.00 H new ATOM 0 HA TYR A 35 1.769 -3.547 -2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.237 -3.615 -0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.651 -4.569 -0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.794 -1.190 -1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.443 -3.485 0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.980 0.856 -0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.632 -1.435 1.572 1.00 0.00 H new ATOM 0 HH TYR A 35 4.416 1.584 1.227 1.00 0.00 H new ATOM 514 N THR A 36 4.743 -4.835 -2.303 1.00 0.00 N ATOM 515 CA THR A 36 6.150 -4.752 -2.643 1.00 0.00 C ATOM 516 C THR A 36 6.367 -4.889 -4.146 1.00 0.00 C ATOM 517 O THR A 36 7.286 -4.297 -4.707 1.00 0.00 O ATOM 518 CB THR A 36 6.917 -5.861 -1.910 1.00 0.00 C ATOM 519 OG1 THR A 36 5.984 -6.847 -1.437 1.00 0.00 O ATOM 520 CG2 THR A 36 7.684 -5.290 -0.733 1.00 0.00 C ATOM 0 H THR A 36 4.498 -5.656 -1.750 1.00 0.00 H new ATOM 0 HA THR A 36 6.519 -3.774 -2.335 1.00 0.00 H new ATOM 0 HB THR A 36 7.626 -6.316 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.469 -7.559 -0.969 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.221 -6.091 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.395 -4.545 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.987 -4.823 -0.037 1.00 0.00 H new ATOM 528 N ALA A 37 5.501 -5.662 -4.785 1.00 0.00 N ATOM 529 CA ALA A 37 5.598 -5.921 -6.214 1.00 0.00 C ATOM 530 C ALA A 37 5.315 -4.669 -7.037 1.00 0.00 C ATOM 531 O ALA A 37 6.016 -4.379 -8.006 1.00 0.00 O ATOM 532 CB ALA A 37 4.627 -7.023 -6.604 1.00 0.00 C ATOM 0 H ALA A 37 4.715 -6.126 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 37 6.620 -6.235 -6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.703 -7.213 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.870 -7.933 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.610 -6.714 -6.362 1.00 0.00 H new ATOM 538 N GLU A 38 4.286 -3.928 -6.653 1.00 0.00 N ATOM 539 CA GLU A 38 3.841 -2.790 -7.446 1.00 0.00 C ATOM 540 C GLU A 38 4.447 -1.478 -6.963 1.00 0.00 C ATOM 541 O GLU A 38 4.783 -0.611 -7.770 1.00 0.00 O ATOM 542 CB GLU A 38 2.316 -2.709 -7.442 1.00 0.00 C ATOM 543 CG GLU A 38 1.653 -3.924 -8.064 1.00 0.00 C ATOM 544 CD GLU A 38 2.150 -4.228 -9.465 1.00 0.00 C ATOM 545 OE1 GLU A 38 2.766 -3.343 -10.097 1.00 0.00 O ATOM 546 OE2 GLU A 38 1.915 -5.356 -9.944 1.00 0.00 O ATOM 0 H GLU A 38 3.746 -4.092 -5.803 1.00 0.00 H new ATOM 0 HA GLU A 38 4.190 -2.947 -8.467 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.967 -2.598 -6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.004 -1.816 -7.983 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.829 -4.791 -7.427 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.575 -3.765 -8.095 1.00 0.00 H new ATOM 553 N CYS A 39 4.588 -1.331 -5.655 1.00 0.00 N ATOM 554 CA CYS A 39 5.150 -0.111 -5.095 1.00 0.00 C ATOM 555 C CYS A 39 6.670 -0.158 -5.142 1.00 0.00 C ATOM 556 O CYS A 39 7.309 0.775 -5.622 1.00 0.00 O ATOM 557 CB CYS A 39 4.668 0.095 -3.658 1.00 0.00 C ATOM 558 SG CYS A 39 5.120 1.709 -2.940 1.00 0.00 S ATOM 0 H CYS A 39 4.324 -2.035 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 39 4.808 0.732 -5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.583 -0.010 -3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.080 -0.696 -3.032 1.00 0.00 H new ATOM 563 N LYS A 40 7.234 -1.274 -4.674 1.00 0.00 N ATOM 564 CA LYS A 40 8.686 -1.450 -4.602 1.00 0.00 C ATOM 565 C LYS A 40 9.358 -0.231 -3.965 1.00 0.00 C ATOM 566 O LYS A 40 10.181 0.437 -4.594 1.00 0.00 O ATOM 567 CB LYS A 40 9.257 -1.705 -6.001 1.00 0.00 C ATOM 568 CG LYS A 40 10.098 -2.967 -6.100 1.00 0.00 C ATOM 569 CD LYS A 40 9.973 -3.619 -7.468 1.00 0.00 C ATOM 570 CE LYS A 40 9.095 -4.855 -7.416 1.00 0.00 C ATOM 571 NZ LYS A 40 9.868 -6.101 -7.655 1.00 0.00 N ATOM 0 H LYS A 40 6.701 -2.076 -4.337 1.00 0.00 H new ATOM 0 HA LYS A 40 8.894 -2.315 -3.972 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.434 -1.771 -6.713 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.865 -0.850 -6.296 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.143 -2.724 -5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.787 -3.673 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.555 -2.904 -8.176 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.963 -3.890 -7.835 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.608 -4.912 -6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.306 -4.770 -8.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.229 -6.920 -7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.312 -6.059 -8.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.605 -6.197 -6.928 1.00 0.00 H new ATOM 585 N PRO A 41 9.039 0.051 -2.689 1.00 0.00 N ATOM 586 CA PRO A 41 9.472 1.282 -2.017 1.00 0.00 C ATOM 587 C PRO A 41 10.950 1.271 -1.629 1.00 0.00 C ATOM 588 O PRO A 41 11.423 2.190 -0.956 1.00 0.00 O ATOM 589 CB PRO A 41 8.595 1.324 -0.768 1.00 0.00 C ATOM 590 CG PRO A 41 8.291 -0.103 -0.469 1.00 0.00 C ATOM 591 CD PRO A 41 8.240 -0.812 -1.796 1.00 0.00 C ATOM 0 HA PRO A 41 9.368 2.150 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.114 1.801 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.683 1.894 -0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.056 -0.537 0.174 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.341 -0.196 0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.660 -1.816 -1.729 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.216 -0.918 -2.154 1.00 0.00 H new