USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 TYR OH : rot -52:sc= 1.91 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.92 K(o=-1.9,f=-6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.343 F(o=-0.95,f=-0.34) USER MOD Single : A 16 TYR OH : rot 130:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.362 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 140:sc= 0.0268 USER MOD Single : A 32 ASN : amide:sc= -0.0894 X(o=-0.089,f=-0.089) USER MOD Single : A 33 ASN : amide:sc= -0.992 X(o=-0.99,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0245 X(o=-0.024,f=-0.049) USER MOD Single : A 44 ASN : amide:sc= -0.0868 X(o=-0.087,f=-0.39) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 1.796 -4.355 -4.479 1.00 0.00 N ATOM 40 CA LEU A 3 2.575 -4.600 -5.689 1.00 0.00 C ATOM 41 C LEU A 3 1.958 -5.725 -6.514 1.00 0.00 C ATOM 42 O LEU A 3 1.551 -6.754 -5.975 1.00 0.00 O ATOM 43 CB LEU A 3 4.019 -4.950 -5.327 1.00 0.00 C ATOM 44 CG LEU A 3 5.095 -4.432 -6.282 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.482 -4.753 -5.748 1.00 0.00 C ATOM 46 CD2 LEU A 3 4.905 -5.025 -7.671 1.00 0.00 C ATOM 0 HA LEU A 3 2.568 -3.689 -6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.227 -4.560 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.105 -6.035 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 3 4.999 -3.349 -6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.235 -4.377 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.616 -4.280 -4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.591 -5.833 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.679 -4.646 -8.338 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.974 -6.111 -7.615 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.925 -4.743 -8.056 1.00 0.00 H new ATOM 58 N CYS A 4 1.896 -5.523 -7.826 1.00 0.00 N ATOM 59 CA CYS A 4 1.331 -6.520 -8.728 1.00 0.00 C ATOM 60 C CYS A 4 2.409 -7.101 -9.639 1.00 0.00 C ATOM 61 O CYS A 4 2.866 -6.445 -10.576 1.00 0.00 O ATOM 62 CB CYS A 4 0.214 -5.902 -9.570 1.00 0.00 C ATOM 63 SG CYS A 4 -1.128 -7.060 -9.990 1.00 0.00 S ATOM 0 H CYS A 4 2.230 -4.678 -8.288 1.00 0.00 H new ATOM 0 HA CYS A 4 0.916 -7.327 -8.124 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.208 -5.055 -9.029 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.643 -5.510 -10.492 1.00 0.00 H new ATOM 68 N THR A 5 2.810 -8.336 -9.359 1.00 0.00 N ATOM 69 CA THR A 5 3.834 -9.006 -10.151 1.00 0.00 C ATOM 70 C THR A 5 3.876 -10.499 -9.847 1.00 0.00 C ATOM 71 O THR A 5 3.561 -10.925 -8.737 1.00 0.00 O ATOM 72 CB THR A 5 5.228 -8.402 -9.895 1.00 0.00 C ATOM 73 OG1 THR A 5 6.167 -8.915 -10.846 1.00 0.00 O ATOM 74 CG2 THR A 5 5.703 -8.718 -8.485 1.00 0.00 C ATOM 0 H THR A 5 2.441 -8.894 -8.589 1.00 0.00 H new ATOM 0 HA THR A 5 3.569 -8.859 -11.198 1.00 0.00 H new ATOM 0 HB THR A 5 5.156 -7.320 -10.004 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.050 -8.525 -10.677 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.689 -8.282 -8.327 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.002 -8.301 -7.763 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.759 -9.799 -8.354 1.00 0.00 H new ATOM 82 N ASN A 6 4.267 -11.290 -10.841 1.00 0.00 N ATOM 83 CA ASN A 6 4.350 -12.737 -10.679 1.00 0.00 C ATOM 84 C ASN A 6 5.801 -13.206 -10.716 1.00 0.00 C ATOM 85 O ASN A 6 6.579 -12.787 -11.573 1.00 0.00 O ATOM 86 CB ASN A 6 3.547 -13.441 -11.775 1.00 0.00 C ATOM 87 CG ASN A 6 3.179 -14.863 -11.400 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.658 -15.396 -10.399 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.324 -15.485 -12.203 1.00 0.00 N ATOM 0 H ASN A 6 4.531 -10.953 -11.767 1.00 0.00 H new ATOM 0 HA ASN A 6 3.928 -12.993 -9.707 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.638 -12.874 -11.976 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.127 -13.450 -12.698 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.039 -16.443 -12.001 1.00 0.00 H new ATOM 0 HD22 ASN A 6 1.952 -15.005 -13.022 1.00 0.00 H new ATOM 96 N CYS A 7 6.159 -14.079 -9.780 1.00 0.00 N ATOM 97 CA CYS A 7 7.516 -14.606 -9.704 1.00 0.00 C ATOM 98 C CYS A 7 7.935 -15.223 -11.035 1.00 0.00 C ATOM 99 O CYS A 7 9.077 -15.068 -11.471 1.00 0.00 O ATOM 100 CB CYS A 7 7.618 -15.651 -8.591 1.00 0.00 C ATOM 101 SG CYS A 7 9.203 -16.547 -8.555 1.00 0.00 S ATOM 0 H CYS A 7 5.527 -14.436 -9.063 1.00 0.00 H new ATOM 0 HA CYS A 7 8.188 -13.778 -9.479 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.470 -15.158 -7.630 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.808 -16.371 -8.708 1.00 0.00 H new ATOM 106 N CYS A 8 7.005 -15.921 -11.676 1.00 0.00 N ATOM 107 CA CYS A 8 7.276 -16.562 -12.958 1.00 0.00 C ATOM 108 C CYS A 8 7.677 -15.530 -14.008 1.00 0.00 C ATOM 109 O CYS A 8 8.733 -15.640 -14.630 1.00 0.00 O ATOM 110 CB CYS A 8 6.047 -17.339 -13.434 1.00 0.00 C ATOM 111 SG CYS A 8 6.411 -18.613 -14.684 1.00 0.00 S ATOM 0 H CYS A 8 6.056 -16.058 -11.329 1.00 0.00 H new ATOM 0 HA CYS A 8 8.105 -17.256 -12.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.575 -17.814 -12.574 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.324 -16.636 -13.847 1.00 0.00 H new ATOM 116 N ALA A 9 6.827 -14.526 -14.198 1.00 0.00 N ATOM 117 CA ALA A 9 7.093 -13.473 -15.170 1.00 0.00 C ATOM 118 C ALA A 9 7.747 -12.266 -14.507 1.00 0.00 C ATOM 119 O ALA A 9 7.537 -11.128 -14.922 1.00 0.00 O ATOM 120 CB ALA A 9 5.805 -13.061 -15.868 1.00 0.00 C ATOM 0 H ALA A 9 5.948 -14.420 -13.691 1.00 0.00 H new ATOM 0 HA ALA A 9 7.786 -13.866 -15.913 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.019 -12.274 -16.591 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.379 -13.922 -16.384 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.093 -12.692 -15.130 1.00 0.00 H new ATOM 126 N GLY A 10 8.541 -12.524 -13.472 1.00 0.00 N ATOM 127 CA GLY A 10 9.213 -11.448 -12.767 1.00 0.00 C ATOM 128 C GLY A 10 10.528 -11.062 -13.415 1.00 0.00 C ATOM 129 O GLY A 10 10.629 -11.001 -14.640 1.00 0.00 O ATOM 0 H GLY A 10 8.731 -13.458 -13.109 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.559 -10.577 -12.732 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.395 -11.751 -11.736 1.00 0.00 H new ATOM 133 N ARG A 11 11.538 -10.800 -12.591 1.00 0.00 N ATOM 134 CA ARG A 11 12.852 -10.416 -13.092 1.00 0.00 C ATOM 135 C ARG A 11 13.950 -11.237 -12.422 1.00 0.00 C ATOM 136 O ARG A 11 14.115 -11.196 -11.203 1.00 0.00 O ATOM 137 CB ARG A 11 13.097 -8.925 -12.852 1.00 0.00 C ATOM 138 CG ARG A 11 11.918 -8.045 -13.234 1.00 0.00 C ATOM 139 CD ARG A 11 12.327 -6.964 -14.222 1.00 0.00 C ATOM 140 NE ARG A 11 13.306 -6.043 -13.650 1.00 0.00 N ATOM 141 CZ ARG A 11 13.767 -4.972 -14.287 1.00 0.00 C ATOM 142 NH1 ARG A 11 13.341 -4.690 -15.510 1.00 0.00 N ATOM 143 NH2 ARG A 11 14.657 -4.182 -13.701 1.00 0.00 N ATOM 0 H ARG A 11 11.471 -10.847 -11.574 1.00 0.00 H new ATOM 0 HA ARG A 11 12.877 -10.613 -14.164 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.330 -8.769 -11.799 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.972 -8.613 -13.422 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.130 -8.659 -13.670 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.502 -7.583 -12.339 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.745 -7.428 -15.115 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.444 -6.406 -14.535 1.00 0.00 H new ATOM 0 HE ARG A 11 13.655 -6.232 -12.710 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.658 -5.296 -15.964 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.696 -3.867 -15.997 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.988 -4.396 -12.760 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.010 -3.360 -14.191 1.00 0.00 H new ATOM 157 N LYS A 12 14.699 -11.983 -13.227 1.00 0.00 N ATOM 158 CA LYS A 12 15.782 -12.814 -12.714 1.00 0.00 C ATOM 159 C LYS A 12 16.718 -12.000 -11.827 1.00 0.00 C ATOM 160 O LYS A 12 17.421 -11.109 -12.303 1.00 0.00 O ATOM 161 CB LYS A 12 16.568 -13.434 -13.871 1.00 0.00 C ATOM 162 CG LYS A 12 17.522 -14.533 -13.438 1.00 0.00 C ATOM 163 CD LYS A 12 17.788 -15.517 -14.565 1.00 0.00 C ATOM 164 CE LYS A 12 19.173 -16.137 -14.449 1.00 0.00 C ATOM 165 NZ LYS A 12 19.400 -17.183 -15.483 1.00 0.00 N ATOM 0 H LYS A 12 14.576 -12.029 -14.238 1.00 0.00 H new ATOM 0 HA LYS A 12 15.343 -13.611 -12.114 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.866 -13.840 -14.600 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.134 -12.651 -14.375 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.463 -14.091 -13.110 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.104 -15.063 -12.582 1.00 0.00 H new ATOM 0 HD2 LYS A 12 17.034 -16.304 -14.548 1.00 0.00 H new ATOM 0 HD3 LYS A 12 17.696 -15.007 -15.524 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.929 -15.358 -14.548 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.294 -16.574 -13.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 20.354 -17.581 -15.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 18.694 -17.939 -15.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 19.310 -16.761 -16.429 1.00 0.00 H new ATOM 179 N GLY A 13 16.724 -12.313 -10.535 1.00 0.00 N ATOM 180 CA GLY A 13 17.579 -11.602 -9.603 1.00 0.00 C ATOM 181 C GLY A 13 16.838 -11.161 -8.357 1.00 0.00 C ATOM 182 O GLY A 13 17.439 -10.988 -7.296 1.00 0.00 O ATOM 0 H GLY A 13 16.152 -13.047 -10.117 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.413 -12.243 -9.318 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.003 -10.728 -10.098 1.00 0.00 H new ATOM 186 N CYS A 14 15.528 -10.976 -8.483 1.00 0.00 N ATOM 187 CA CYS A 14 14.703 -10.550 -7.359 1.00 0.00 C ATOM 188 C CYS A 14 13.824 -11.696 -6.865 1.00 0.00 C ATOM 189 O CYS A 14 13.559 -12.648 -7.596 1.00 0.00 O ATOM 190 CB CYS A 14 13.830 -9.360 -7.762 1.00 0.00 C ATOM 191 SG CYS A 14 14.740 -7.789 -7.914 1.00 0.00 S ATOM 0 H CYS A 14 15.015 -11.115 -9.353 1.00 0.00 H new ATOM 0 HA CYS A 14 15.365 -10.247 -6.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.348 -9.582 -8.714 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.037 -9.238 -7.024 1.00 0.00 H new ATOM 196 N ASN A 15 13.376 -11.594 -5.618 1.00 0.00 N ATOM 197 CA ASN A 15 12.527 -12.621 -5.025 1.00 0.00 C ATOM 198 C ASN A 15 11.108 -12.101 -4.817 1.00 0.00 C ATOM 199 O ASN A 15 10.897 -10.905 -4.615 1.00 0.00 O ATOM 200 CB ASN A 15 13.111 -13.088 -3.690 1.00 0.00 C ATOM 201 CG ASN A 15 12.102 -13.849 -2.852 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.685 -15.011 -3.340 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 11.704 -13.397 -1.778 1.00 0.00 N flip ATOM 0 H ASN A 15 13.586 -10.811 -4.999 1.00 0.00 H new ATOM 0 HA ASN A 15 12.489 -13.466 -5.713 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.976 -13.724 -3.878 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.466 -12.223 -3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.052 -12.499 -1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.026 -13.921 -1.224 1.00 0.00 H new ATOM 210 N TYR A 16 10.138 -13.007 -4.868 1.00 0.00 N ATOM 211 CA TYR A 16 8.738 -12.640 -4.688 1.00 0.00 C ATOM 212 C TYR A 16 8.045 -13.594 -3.719 1.00 0.00 C ATOM 213 O TYR A 16 8.068 -14.810 -3.906 1.00 0.00 O ATOM 214 CB TYR A 16 8.011 -12.644 -6.033 1.00 0.00 C ATOM 215 CG TYR A 16 8.661 -11.762 -7.075 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.225 -10.458 -7.280 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.709 -12.233 -7.856 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.815 -9.649 -8.232 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.306 -11.430 -8.809 1.00 0.00 C ATOM 220 CZ TYR A 16 9.856 -10.140 -8.993 1.00 0.00 C ATOM 221 OH TYR A 16 10.447 -9.338 -9.942 1.00 0.00 O ATOM 0 H TYR A 16 10.295 -14.001 -5.033 1.00 0.00 H new ATOM 0 HA TYR A 16 8.703 -11.635 -4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.967 -13.666 -6.410 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.983 -12.316 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.411 -10.071 -6.685 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.063 -13.244 -7.716 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.464 -8.639 -8.380 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.121 -11.811 -9.407 1.00 0.00 H new ATOM 0 HH TYR A 16 11.420 -9.357 -9.827 1.00 0.00 H new ATOM 231 N TYR A 17 7.430 -13.032 -2.685 1.00 0.00 N ATOM 232 CA TYR A 17 6.731 -13.831 -1.685 1.00 0.00 C ATOM 233 C TYR A 17 5.239 -13.515 -1.681 1.00 0.00 C ATOM 234 O TYR A 17 4.820 -12.435 -2.099 1.00 0.00 O ATOM 235 CB TYR A 17 7.321 -13.578 -0.297 1.00 0.00 C ATOM 236 CG TYR A 17 6.628 -12.470 0.464 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.532 -11.190 -0.069 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.069 -12.703 1.714 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.900 -10.175 0.622 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.434 -11.694 2.412 1.00 0.00 C ATOM 241 CZ TYR A 17 5.353 -10.431 1.862 1.00 0.00 C ATOM 242 OH TYR A 17 4.722 -9.423 2.554 1.00 0.00 O ATOM 0 H TYR A 17 7.401 -12.026 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 17 6.860 -14.882 -1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.265 -14.498 0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.377 -13.330 -0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.959 -10.986 -1.040 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.132 -13.690 2.148 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.834 -9.186 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.004 -11.893 3.382 1.00 0.00 H new ATOM 0 HH TYR A 17 5.314 -8.644 2.608 1.00 0.00 H new ATOM 252 N SER A 18 4.441 -14.465 -1.205 1.00 0.00 N ATOM 253 CA SER A 18 2.994 -14.291 -1.148 1.00 0.00 C ATOM 254 C SER A 18 2.614 -13.237 -0.112 1.00 0.00 C ATOM 255 O SER A 18 3.478 -12.575 0.462 1.00 0.00 O ATOM 256 CB SER A 18 2.312 -15.619 -0.815 1.00 0.00 C ATOM 257 OG SER A 18 2.102 -15.749 0.580 1.00 0.00 O ATOM 0 H SER A 18 4.772 -15.363 -0.853 1.00 0.00 H new ATOM 0 HA SER A 18 2.655 -13.952 -2.127 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.357 -15.682 -1.337 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.926 -16.446 -1.172 1.00 0.00 H new ATOM 0 HG SER A 18 1.663 -16.605 0.766 1.00 0.00 H new ATOM 263 N ALA A 19 1.314 -13.088 0.121 1.00 0.00 N ATOM 264 CA ALA A 19 0.818 -12.117 1.088 1.00 0.00 C ATOM 265 C ALA A 19 0.863 -12.680 2.504 1.00 0.00 C ATOM 266 O ALA A 19 1.280 -11.999 3.441 1.00 0.00 O ATOM 267 CB ALA A 19 -0.599 -11.693 0.731 1.00 0.00 C ATOM 0 H ALA A 19 0.586 -13.627 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 19 1.467 -11.242 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.957 -10.968 1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.605 -11.242 -0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.252 -12.566 0.736 1.00 0.00 H new ATOM 273 N ASP A 20 0.430 -13.927 2.653 1.00 0.00 N ATOM 274 CA ASP A 20 0.421 -14.583 3.956 1.00 0.00 C ATOM 275 C ASP A 20 1.836 -14.706 4.513 1.00 0.00 C ATOM 276 O ASP A 20 2.027 -14.889 5.714 1.00 0.00 O ATOM 277 CB ASP A 20 -0.220 -15.968 3.849 1.00 0.00 C ATOM 278 CG ASP A 20 -1.732 -15.900 3.749 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.254 -14.831 3.370 1.00 0.00 O ATOM 280 OD2 ASP A 20 -2.392 -16.916 4.050 1.00 0.00 O ATOM 0 H ASP A 20 0.081 -14.504 1.888 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.167 -13.970 4.639 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.176 -16.482 2.973 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.057 -16.562 4.720 1.00 0.00 H new ATOM 285 N GLY A 21 2.825 -14.604 3.629 1.00 0.00 N ATOM 286 CA GLY A 21 4.209 -14.707 4.051 1.00 0.00 C ATOM 287 C GLY A 21 4.879 -15.967 3.540 1.00 0.00 C ATOM 288 O GLY A 21 5.880 -16.418 4.097 1.00 0.00 O ATOM 0 H GLY A 21 2.692 -14.452 2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.760 -13.836 3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.256 -14.690 5.140 1.00 0.00 H new ATOM 292 N THR A 22 4.325 -16.539 2.475 1.00 0.00 N ATOM 293 CA THR A 22 4.873 -17.756 1.890 1.00 0.00 C ATOM 294 C THR A 22 5.727 -17.442 0.666 1.00 0.00 C ATOM 295 O THR A 22 5.219 -16.974 -0.353 1.00 0.00 O ATOM 296 CB THR A 22 3.757 -18.737 1.484 1.00 0.00 C ATOM 297 OG1 THR A 22 2.997 -19.117 2.637 1.00 0.00 O ATOM 298 CG2 THR A 22 4.339 -19.977 0.823 1.00 0.00 C ATOM 0 H THR A 22 3.497 -16.179 2.000 1.00 0.00 H new ATOM 0 HA THR A 22 5.495 -18.221 2.655 1.00 0.00 H new ATOM 0 HB THR A 22 3.106 -18.236 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.288 -19.739 2.371 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.531 -20.654 0.545 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.893 -19.687 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.011 -20.479 1.519 1.00 0.00 H new ATOM 306 N PHE A 23 7.025 -17.703 0.773 1.00 0.00 N ATOM 307 CA PHE A 23 7.950 -17.447 -0.325 1.00 0.00 C ATOM 308 C PHE A 23 7.538 -18.222 -1.574 1.00 0.00 C ATOM 309 O PHE A 23 7.357 -19.439 -1.530 1.00 0.00 O ATOM 310 CB PHE A 23 9.375 -17.830 0.080 1.00 0.00 C ATOM 311 CG PHE A 23 9.544 -19.295 0.365 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.235 -19.811 1.613 1.00 0.00 C ATOM 313 CD2 PHE A 23 10.012 -20.155 -0.615 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.389 -21.159 1.879 1.00 0.00 C ATOM 315 CE2 PHE A 23 10.167 -21.504 -0.355 1.00 0.00 C ATOM 316 CZ PHE A 23 9.857 -22.006 0.894 1.00 0.00 C ATOM 0 H PHE A 23 7.461 -18.092 1.609 1.00 0.00 H new ATOM 0 HA PHE A 23 7.919 -16.381 -0.553 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.061 -17.542 -0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.658 -17.261 0.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.870 -19.153 2.387 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.258 -19.768 -1.593 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.144 -21.549 2.856 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.530 -22.165 -1.128 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.980 -23.059 1.100 1.00 0.00 H new ATOM 326 N ILE A 24 7.392 -17.508 -2.684 1.00 0.00 N ATOM 327 CA ILE A 24 7.003 -18.127 -3.945 1.00 0.00 C ATOM 328 C ILE A 24 8.203 -18.760 -4.641 1.00 0.00 C ATOM 329 O ILE A 24 8.268 -19.978 -4.806 1.00 0.00 O ATOM 330 CB ILE A 24 6.351 -17.107 -4.896 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.291 -16.289 -4.154 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.738 -17.816 -6.094 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.141 -17.122 -3.633 1.00 0.00 C ATOM 0 H ILE A 24 7.537 -16.500 -2.736 1.00 0.00 H new ATOM 0 HA ILE A 24 6.276 -18.902 -3.704 1.00 0.00 H new ATOM 0 HB ILE A 24 7.121 -16.426 -5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.762 -15.772 -3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.900 -15.523 -4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.281 -17.081 -6.757 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.515 -18.357 -6.633 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.978 -18.518 -5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.428 -16.477 -3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.645 -17.619 -4.467 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.520 -17.871 -2.938 1.00 0.00 H new ATOM 345 N CYS A 25 9.153 -17.924 -5.046 1.00 0.00 N ATOM 346 CA CYS A 25 10.353 -18.399 -5.723 1.00 0.00 C ATOM 347 C CYS A 25 11.279 -17.237 -6.070 1.00 0.00 C ATOM 348 O CYS A 25 10.884 -16.074 -6.000 1.00 0.00 O ATOM 349 CB CYS A 25 9.978 -19.164 -6.994 1.00 0.00 C ATOM 350 SG CYS A 25 8.675 -18.364 -7.985 1.00 0.00 S ATOM 0 H CYS A 25 9.115 -16.913 -4.917 1.00 0.00 H new ATOM 0 HA CYS A 25 10.880 -19.070 -5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.869 -19.281 -7.611 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.647 -20.165 -6.718 1.00 0.00 H new ATOM 355 N GLU A 26 12.513 -17.562 -6.444 1.00 0.00 N ATOM 356 CA GLU A 26 13.495 -16.544 -6.801 1.00 0.00 C ATOM 357 C GLU A 26 14.347 -17.002 -7.981 1.00 0.00 C ATOM 358 O GLU A 26 14.252 -18.146 -8.423 1.00 0.00 O ATOM 359 CB GLU A 26 14.391 -16.226 -5.603 1.00 0.00 C ATOM 360 CG GLU A 26 14.883 -17.460 -4.866 1.00 0.00 C ATOM 361 CD GLU A 26 15.805 -18.316 -5.713 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.871 -17.812 -6.124 1.00 0.00 O ATOM 363 OE2 GLU A 26 15.461 -19.490 -5.964 1.00 0.00 O ATOM 0 H GLU A 26 12.856 -18.520 -6.508 1.00 0.00 H new ATOM 0 HA GLU A 26 12.957 -15.642 -7.092 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.251 -15.651 -5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.841 -15.593 -4.907 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.407 -17.153 -3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.027 -18.056 -4.551 1.00 0.00 H new ATOM 370 N GLY A 27 15.181 -16.098 -8.487 1.00 0.00 N ATOM 371 CA GLY A 27 16.038 -16.426 -9.612 1.00 0.00 C ATOM 372 C GLY A 27 15.267 -17.020 -10.774 1.00 0.00 C ATOM 373 O GLY A 27 15.755 -17.922 -11.454 1.00 0.00 O ATOM 0 H GLY A 27 15.278 -15.145 -8.138 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.555 -15.526 -9.945 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.803 -17.132 -9.289 1.00 0.00 H new ATOM 377 N GLU A 28 14.059 -16.513 -11.002 1.00 0.00 N ATOM 378 CA GLU A 28 13.219 -17.002 -12.089 1.00 0.00 C ATOM 379 C GLU A 28 13.752 -16.535 -13.440 1.00 0.00 C ATOM 380 O GLU A 28 14.743 -15.808 -13.511 1.00 0.00 O ATOM 381 CB GLU A 28 11.777 -16.523 -11.904 1.00 0.00 C ATOM 382 CG GLU A 28 10.776 -17.655 -11.743 1.00 0.00 C ATOM 383 CD GLU A 28 11.214 -18.680 -10.716 1.00 0.00 C ATOM 384 OE1 GLU A 28 11.803 -18.277 -9.690 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.970 -19.885 -10.937 1.00 0.00 O ATOM 0 H GLU A 28 13.641 -15.765 -10.449 1.00 0.00 H new ATOM 0 HA GLU A 28 13.238 -18.092 -12.067 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.727 -15.878 -11.027 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.491 -15.916 -12.763 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.811 -17.242 -11.450 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.633 -18.148 -12.705 1.00 0.00 H new ATOM 392 N SER A 29 13.087 -16.959 -14.510 1.00 0.00 N ATOM 393 CA SER A 29 13.496 -16.588 -15.860 1.00 0.00 C ATOM 394 C SER A 29 13.613 -15.073 -15.996 1.00 0.00 C ATOM 395 O SER A 29 13.098 -14.323 -15.167 1.00 0.00 O ATOM 396 CB SER A 29 12.495 -17.127 -16.885 1.00 0.00 C ATOM 397 OG SER A 29 12.055 -18.428 -16.533 1.00 0.00 O ATOM 0 H SER A 29 12.263 -17.559 -14.469 1.00 0.00 H new ATOM 0 HA SER A 29 14.474 -17.029 -16.050 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.639 -16.455 -16.950 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.957 -17.151 -17.872 1.00 0.00 H new ATOM 0 HG SER A 29 11.095 -18.509 -16.713 1.00 0.00 H new ATOM 403 N ASP A 30 14.295 -14.631 -17.047 1.00 0.00 N ATOM 404 CA ASP A 30 14.480 -13.206 -17.293 1.00 0.00 C ATOM 405 C ASP A 30 13.281 -12.622 -18.033 1.00 0.00 C ATOM 406 O ASP A 30 12.504 -13.335 -18.668 1.00 0.00 O ATOM 407 CB ASP A 30 15.758 -12.968 -18.100 1.00 0.00 C ATOM 408 CG ASP A 30 16.941 -12.618 -17.219 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.836 -11.648 -16.440 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.973 -13.316 -17.309 1.00 0.00 O ATOM 0 H ASP A 30 14.729 -15.239 -17.742 1.00 0.00 H new ATOM 0 HA ASP A 30 14.569 -12.705 -16.329 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.991 -13.862 -18.678 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.589 -12.162 -18.814 1.00 0.00 H new ATOM 415 N PRO A 31 13.124 -11.292 -17.950 1.00 0.00 N ATOM 416 CA PRO A 31 12.021 -10.583 -18.605 1.00 0.00 C ATOM 417 C PRO A 31 12.160 -10.569 -20.123 1.00 0.00 C ATOM 418 O PRO A 31 11.166 -10.578 -20.847 1.00 0.00 O ATOM 419 CB PRO A 31 12.131 -9.162 -18.045 1.00 0.00 C ATOM 420 CG PRO A 31 13.563 -9.016 -17.661 1.00 0.00 C ATOM 421 CD PRO A 31 14.011 -10.379 -17.210 1.00 0.00 C ATOM 0 HA PRO A 31 11.060 -11.059 -18.413 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.843 -8.420 -18.789 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.475 -9.023 -17.186 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.160 -8.668 -18.504 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.680 -8.283 -16.863 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.060 -10.557 -17.448 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.904 -10.501 -16.132 1.00 0.00 H new ATOM 429 N ASN A 32 13.401 -10.550 -20.599 1.00 0.00 N ATOM 430 CA ASN A 32 13.670 -10.535 -22.032 1.00 0.00 C ATOM 431 C ASN A 32 12.954 -11.687 -22.731 1.00 0.00 C ATOM 432 O ASN A 32 12.204 -11.478 -23.684 1.00 0.00 O ATOM 433 CB ASN A 32 15.176 -10.624 -22.290 1.00 0.00 C ATOM 434 CG ASN A 32 15.950 -9.534 -21.575 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.888 -8.364 -21.952 1.00 0.00 O ATOM 436 ND2 ASN A 32 16.685 -9.915 -20.536 1.00 0.00 N ATOM 0 H ASN A 32 14.236 -10.545 -20.013 1.00 0.00 H new ATOM 0 HA ASN A 32 13.293 -9.596 -22.438 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.541 -11.598 -21.964 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.363 -10.555 -23.362 1.00 0.00 H new ATOM 0 HD21 ASN A 32 17.228 -9.226 -20.015 1.00 0.00 H new ATOM 0 HD22 ASN A 32 16.706 -10.896 -20.259 1.00 0.00 H new ATOM 443 N ASN A 33 13.191 -12.903 -22.250 1.00 0.00 N ATOM 444 CA ASN A 33 12.569 -14.089 -22.829 1.00 0.00 C ATOM 445 C ASN A 33 12.350 -15.162 -21.767 1.00 0.00 C ATOM 446 O ASN A 33 13.019 -16.195 -21.746 1.00 0.00 O ATOM 447 CB ASN A 33 13.436 -14.644 -23.960 1.00 0.00 C ATOM 448 CG ASN A 33 13.900 -13.563 -24.917 1.00 0.00 C ATOM 449 OD1 ASN A 33 14.969 -12.978 -24.739 1.00 0.00 O ATOM 450 ND2 ASN A 33 13.096 -13.293 -25.939 1.00 0.00 N ATOM 0 H ASN A 33 13.809 -13.093 -21.461 1.00 0.00 H new ATOM 0 HA ASN A 33 11.599 -13.800 -23.233 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.305 -15.146 -23.535 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.871 -15.396 -24.512 1.00 0.00 H new ATOM 0 HD21 ASN A 33 13.355 -12.575 -26.616 1.00 0.00 H new ATOM 0 HD22 ASN A 33 12.219 -13.803 -26.047 1.00 0.00 H new ATOM 457 N PRO A 34 11.391 -14.913 -20.863 1.00 0.00 N ATOM 458 CA PRO A 34 11.060 -15.846 -19.782 1.00 0.00 C ATOM 459 C PRO A 34 10.384 -17.112 -20.296 1.00 0.00 C ATOM 460 O PRO A 34 9.681 -17.087 -21.306 1.00 0.00 O ATOM 461 CB PRO A 34 10.096 -15.044 -18.904 1.00 0.00 C ATOM 462 CG PRO A 34 9.487 -14.044 -19.825 1.00 0.00 C ATOM 463 CD PRO A 34 10.554 -13.701 -20.828 1.00 0.00 C ATOM 0 HA PRO A 34 11.950 -16.192 -19.256 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.336 -15.687 -18.460 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.621 -14.557 -18.082 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.605 -14.454 -20.318 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.164 -13.157 -19.280 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.129 -13.478 -21.807 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.127 -12.826 -20.522 1.00 0.00 H new ATOM 471 N LYS A 35 10.602 -18.220 -19.594 1.00 0.00 N ATOM 472 CA LYS A 35 10.012 -19.497 -19.977 1.00 0.00 C ATOM 473 C LYS A 35 8.489 -19.429 -19.933 1.00 0.00 C ATOM 474 O LYS A 35 7.913 -18.367 -19.698 1.00 0.00 O ATOM 475 CB LYS A 35 10.511 -20.610 -19.053 1.00 0.00 C ATOM 476 CG LYS A 35 12.007 -20.855 -19.148 1.00 0.00 C ATOM 477 CD LYS A 35 12.426 -22.065 -18.330 1.00 0.00 C ATOM 478 CE LYS A 35 12.215 -21.832 -16.842 1.00 0.00 C ATOM 479 NZ LYS A 35 12.487 -23.060 -16.044 1.00 0.00 N ATOM 0 H LYS A 35 11.183 -18.259 -18.757 1.00 0.00 H new ATOM 0 HA LYS A 35 10.318 -19.718 -21.000 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.258 -20.357 -18.024 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.984 -21.534 -19.293 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.287 -21.005 -20.191 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.544 -19.974 -18.797 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.853 -22.936 -18.648 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.476 -22.287 -18.519 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.868 -21.027 -16.504 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.190 -21.505 -16.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.332 -22.860 -15.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.847 -23.821 -16.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.473 -23.358 -16.190 1.00 0.00 H new ATOM 493 N ALA A 36 7.843 -20.568 -20.158 1.00 0.00 N ATOM 494 CA ALA A 36 6.388 -20.638 -20.140 1.00 0.00 C ATOM 495 C ALA A 36 5.825 -20.025 -18.862 1.00 0.00 C ATOM 496 O ALA A 36 5.871 -20.638 -17.795 1.00 0.00 O ATOM 497 CB ALA A 36 5.926 -22.081 -20.284 1.00 0.00 C ATOM 0 H ALA A 36 8.305 -21.456 -20.355 1.00 0.00 H new ATOM 0 HA ALA A 36 6.011 -20.062 -20.985 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.837 -22.118 -20.269 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.290 -22.487 -21.228 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.320 -22.673 -19.458 1.00 0.00 H new ATOM 503 N CYS A 37 5.293 -18.813 -18.977 1.00 0.00 N ATOM 504 CA CYS A 37 4.722 -18.116 -17.830 1.00 0.00 C ATOM 505 C CYS A 37 3.403 -17.445 -18.204 1.00 0.00 C ATOM 506 O CYS A 37 3.132 -17.160 -19.370 1.00 0.00 O ATOM 507 CB CYS A 37 5.706 -17.072 -17.299 1.00 0.00 C ATOM 508 SG CYS A 37 7.085 -17.772 -16.336 1.00 0.00 S ATOM 0 H CYS A 37 5.245 -18.293 -19.853 1.00 0.00 H new ATOM 0 HA CYS A 37 4.527 -18.851 -17.049 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.113 -16.511 -18.140 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.164 -16.362 -16.674 1.00 0.00 H new ATOM 513 N PRO A 38 2.564 -17.185 -17.190 1.00 0.00 N ATOM 514 CA PRO A 38 1.261 -16.543 -17.387 1.00 0.00 C ATOM 515 C PRO A 38 1.390 -15.077 -17.784 1.00 0.00 C ATOM 516 O PRO A 38 2.495 -14.539 -17.854 1.00 0.00 O ATOM 517 CB PRO A 38 0.594 -16.668 -16.014 1.00 0.00 C ATOM 518 CG PRO A 38 1.725 -16.768 -15.051 1.00 0.00 C ATOM 519 CD PRO A 38 2.823 -17.497 -15.775 1.00 0.00 C ATOM 0 HA PRO A 38 0.696 -17.007 -18.196 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.034 -15.803 -15.799 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.047 -17.548 -15.964 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.056 -15.779 -14.734 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.426 -17.307 -14.152 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.809 -17.153 -15.461 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.785 -18.570 -15.587 1.00 0.00 H new ATOM 527 N ARG A 39 0.255 -14.436 -18.043 1.00 0.00 N ATOM 528 CA ARG A 39 0.243 -13.032 -18.434 1.00 0.00 C ATOM 529 C ARG A 39 -0.527 -12.192 -17.419 1.00 0.00 C ATOM 530 O ARG A 39 -0.164 -11.050 -17.141 1.00 0.00 O ATOM 531 CB ARG A 39 -0.381 -12.873 -19.822 1.00 0.00 C ATOM 532 CG ARG A 39 0.639 -12.634 -20.924 1.00 0.00 C ATOM 533 CD ARG A 39 1.484 -13.872 -21.178 1.00 0.00 C ATOM 534 NE ARG A 39 2.896 -13.544 -21.353 1.00 0.00 N ATOM 535 CZ ARG A 39 3.383 -12.947 -22.435 1.00 0.00 C ATOM 536 NH1 ARG A 39 2.576 -12.615 -23.433 1.00 0.00 N ATOM 537 NH2 ARG A 39 4.681 -12.682 -22.521 1.00 0.00 N ATOM 0 H ARG A 39 -0.668 -14.867 -17.989 1.00 0.00 H new ATOM 0 HA ARG A 39 1.274 -12.680 -18.464 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.955 -13.769 -20.058 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.084 -12.040 -19.802 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.125 -12.348 -21.842 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.286 -11.801 -20.648 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.373 -14.564 -20.343 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.118 -14.385 -22.068 1.00 0.00 H new ATOM 0 HE ARG A 39 3.544 -13.787 -20.603 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.578 -12.818 -23.371 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.953 -12.157 -24.263 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.305 -12.937 -21.756 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.054 -12.224 -23.352 1.00 0.00 H new ATOM 551 N ASN A 40 -1.593 -12.766 -16.871 1.00 0.00 N ATOM 552 CA ASN A 40 -2.415 -12.069 -15.888 1.00 0.00 C ATOM 553 C ASN A 40 -1.564 -11.563 -14.727 1.00 0.00 C ATOM 554 O ASN A 40 -0.369 -11.851 -14.648 1.00 0.00 O ATOM 555 CB ASN A 40 -3.514 -12.996 -15.363 1.00 0.00 C ATOM 556 CG ASN A 40 -4.402 -13.526 -16.472 1.00 0.00 C ATOM 557 OD1 ASN A 40 -4.904 -12.763 -17.298 1.00 0.00 O ATOM 558 ND2 ASN A 40 -4.600 -14.839 -16.494 1.00 0.00 N ATOM 0 H ASN A 40 -1.908 -13.711 -17.091 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.875 -11.211 -16.379 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.058 -13.833 -14.835 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -4.125 -12.457 -14.639 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.189 -15.254 -17.216 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.163 -15.433 -15.789 1.00 0.00 H new ATOM 565 N CYS A 41 -2.187 -10.808 -13.829 1.00 0.00 N ATOM 566 CA CYS A 41 -1.488 -10.261 -12.672 1.00 0.00 C ATOM 567 C CYS A 41 -1.524 -11.240 -11.502 1.00 0.00 C ATOM 568 O CYS A 41 -2.484 -11.993 -11.338 1.00 0.00 O ATOM 569 CB CYS A 41 -2.113 -8.928 -12.256 1.00 0.00 C ATOM 570 SG CYS A 41 -0.899 -7.620 -11.891 1.00 0.00 S ATOM 0 H CYS A 41 -3.175 -10.561 -13.880 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.448 -10.095 -12.952 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.773 -8.584 -13.052 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.734 -9.089 -11.375 1.00 0.00 H new ATOM 575 N ASP A 42 -0.472 -11.223 -10.691 1.00 0.00 N ATOM 576 CA ASP A 42 -0.383 -12.108 -9.535 1.00 0.00 C ATOM 577 C ASP A 42 -0.531 -11.322 -8.237 1.00 0.00 C ATOM 578 O ASP A 42 0.449 -10.896 -7.624 1.00 0.00 O ATOM 579 CB ASP A 42 0.950 -12.859 -9.542 1.00 0.00 C ATOM 580 CG ASP A 42 0.889 -14.153 -8.755 1.00 0.00 C ATOM 581 OD1 ASP A 42 1.311 -15.197 -9.295 1.00 0.00 O ATOM 582 OD2 ASP A 42 0.421 -14.121 -7.598 1.00 0.00 O ATOM 0 H ASP A 42 0.331 -10.606 -10.813 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.198 -12.829 -9.597 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.236 -13.076 -10.571 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.727 -12.219 -9.124 1.00 0.00 H new ATOM 587 N PRO A 43 -1.785 -11.122 -7.805 1.00 0.00 N ATOM 588 CA PRO A 43 -2.091 -10.385 -6.575 1.00 0.00 C ATOM 589 C PRO A 43 -1.678 -11.151 -5.323 1.00 0.00 C ATOM 590 O PRO A 43 -1.732 -10.621 -4.214 1.00 0.00 O ATOM 591 CB PRO A 43 -3.613 -10.226 -6.627 1.00 0.00 C ATOM 592 CG PRO A 43 -4.084 -11.360 -7.470 1.00 0.00 C ATOM 593 CD PRO A 43 -3.001 -11.600 -8.484 1.00 0.00 C ATOM 0 HA PRO A 43 -1.551 -9.440 -6.521 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.050 -10.267 -5.629 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.896 -9.267 -7.060 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.257 -12.250 -6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.028 -11.118 -7.958 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.925 -12.655 -8.749 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.187 -11.052 -9.408 1.00 0.00 H new ATOM 601 N ASN A 44 -1.265 -12.400 -5.508 1.00 0.00 N ATOM 602 CA ASN A 44 -0.842 -13.239 -4.392 1.00 0.00 C ATOM 603 C ASN A 44 0.465 -12.729 -3.793 1.00 0.00 C ATOM 604 O ASN A 44 0.710 -12.878 -2.596 1.00 0.00 O ATOM 605 CB ASN A 44 -0.674 -14.688 -4.852 1.00 0.00 C ATOM 606 CG ASN A 44 -0.894 -15.681 -3.726 1.00 0.00 C ATOM 607 OD1 ASN A 44 0.021 -16.406 -3.335 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.113 -15.717 -3.200 1.00 0.00 N ATOM 0 H ASN A 44 -1.214 -12.854 -6.420 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.614 -13.196 -3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.378 -14.895 -5.658 1.00 0.00 H new ATOM 0 HB3 ASN A 44 0.327 -14.823 -5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.322 -16.364 -2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.841 -15.097 -3.556 1.00 0.00 H new ATOM 615 N ILE A 45 1.299 -12.126 -4.633 1.00 0.00 N ATOM 616 CA ILE A 45 2.580 -11.592 -4.186 1.00 0.00 C ATOM 617 C ILE A 45 2.422 -10.185 -3.621 1.00 0.00 C ATOM 618 O ILE A 45 1.951 -9.278 -4.307 1.00 0.00 O ATOM 619 CB ILE A 45 3.607 -11.560 -5.333 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.978 -12.983 -5.754 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.848 -10.786 -4.911 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.377 -13.397 -7.079 1.00 0.00 C ATOM 0 H ILE A 45 1.111 -11.995 -5.627 1.00 0.00 H new ATOM 0 HA ILE A 45 2.943 -12.257 -3.402 1.00 0.00 H new ATOM 0 HB ILE A 45 3.160 -11.053 -6.188 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.063 -13.064 -5.815 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.650 -13.679 -4.982 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.565 -10.772 -5.732 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.570 -9.764 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.299 -11.267 -4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.682 -14.417 -7.314 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.290 -13.349 -7.016 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.725 -12.724 -7.863 1.00 0.00 H new ATOM 634 N ALA A 46 2.820 -10.010 -2.365 1.00 0.00 N ATOM 635 CA ALA A 46 2.726 -8.712 -1.708 1.00 0.00 C ATOM 636 C ALA A 46 3.749 -7.734 -2.275 1.00 0.00 C ATOM 637 O ALA A 46 3.410 -6.609 -2.642 1.00 0.00 O ATOM 638 CB ALA A 46 2.916 -8.866 -0.206 1.00 0.00 C ATOM 0 H ALA A 46 3.210 -10.751 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 46 1.732 -8.307 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.843 -7.889 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.144 -9.523 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.897 -9.296 -0.006 1.00 0.00 H new ATOM 644 N TYR A 47 5.002 -8.170 -2.344 1.00 0.00 N ATOM 645 CA TYR A 47 6.076 -7.332 -2.864 1.00 0.00 C ATOM 646 C TYR A 47 7.324 -8.161 -3.152 1.00 0.00 C ATOM 647 O TYR A 47 7.431 -9.310 -2.725 1.00 0.00 O ATOM 648 CB TYR A 47 6.408 -6.218 -1.869 1.00 0.00 C ATOM 649 CG TYR A 47 6.673 -6.717 -0.467 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.828 -7.430 -0.169 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.768 -6.478 0.560 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.074 -7.889 1.111 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.007 -6.931 1.842 1.00 0.00 C ATOM 654 CZ TYR A 47 7.161 -7.637 2.113 1.00 0.00 C ATOM 655 OH TYR A 47 7.401 -8.091 3.389 1.00 0.00 O ATOM 0 H TYR A 47 5.299 -9.099 -2.046 1.00 0.00 H new ATOM 0 HA TYR A 47 5.735 -6.886 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.284 -5.675 -2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.582 -5.508 -1.843 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.546 -7.629 -0.951 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.862 -5.928 0.352 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.977 -8.442 1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.294 -6.734 2.629 1.00 0.00 H new ATOM 0 HH TYR A 47 6.660 -7.828 3.974 1.00 0.00 H new ATOM 665 N SER A 48 8.265 -7.568 -3.879 1.00 0.00 N ATOM 666 CA SER A 48 9.505 -8.251 -4.228 1.00 0.00 C ATOM 667 C SER A 48 10.639 -7.828 -3.299 1.00 0.00 C ATOM 668 O SER A 48 10.669 -6.696 -2.813 1.00 0.00 O ATOM 669 CB SER A 48 9.883 -7.956 -5.681 1.00 0.00 C ATOM 670 OG SER A 48 10.940 -7.014 -5.752 1.00 0.00 O ATOM 0 H SER A 48 8.192 -6.616 -4.238 1.00 0.00 H new ATOM 0 HA SER A 48 9.345 -9.323 -4.112 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.181 -8.880 -6.177 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.014 -7.573 -6.216 1.00 0.00 H new ATOM 0 HG SER A 48 11.164 -6.844 -6.691 1.00 0.00 H new ATOM 676 N LEU A 49 11.570 -8.743 -3.058 1.00 0.00 N ATOM 677 CA LEU A 49 12.708 -8.466 -2.187 1.00 0.00 C ATOM 678 C LEU A 49 14.024 -8.718 -2.915 1.00 0.00 C ATOM 679 O LEU A 49 14.465 -9.861 -3.047 1.00 0.00 O ATOM 680 CB LEU A 49 12.634 -9.332 -0.928 1.00 0.00 C ATOM 681 CG LEU A 49 11.412 -9.114 -0.034 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.153 -7.628 0.163 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.189 -9.797 -0.628 1.00 0.00 C ATOM 0 H LEU A 49 11.560 -9.683 -3.453 1.00 0.00 H new ATOM 0 HA LEU A 49 12.668 -7.415 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.656 -10.379 -1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.530 -9.152 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 49 11.614 -9.558 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.280 -7.492 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.022 -7.166 0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 49 10.972 -7.159 -0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.329 -9.632 0.021 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.984 -9.382 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.377 -10.867 -0.716 1.00 0.00 H new ATOM 695 N CYS A 50 14.650 -7.644 -3.384 1.00 0.00 N ATOM 696 CA CYS A 50 15.918 -7.747 -4.096 1.00 0.00 C ATOM 697 C CYS A 50 17.093 -7.508 -3.153 1.00 0.00 C ATOM 698 O CYS A 50 17.968 -6.688 -3.432 1.00 0.00 O ATOM 699 CB CYS A 50 15.962 -6.742 -5.249 1.00 0.00 C ATOM 700 SG CYS A 50 14.452 -6.712 -6.268 1.00 0.00 S ATOM 0 H CYS A 50 14.299 -6.691 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 50 15.999 -8.756 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.132 -5.745 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.814 -6.975 -5.888 1.00 0.00 H new