USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 350 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.98 K(o=-0.98,f=-2.4) USER MOD Single : A 14 TYR OH : rot -98:sc= 1.09 USER MOD Single : A 20 SER OG : rot -14:sc= 0.491 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= -0.0417 (180deg=-0.374) USER MOD Single : A 25 ASN : amide:sc= -0.564 X(o=-0.56,f=-0.11) USER MOD Single : A 30 THR OG1 : rot 52:sc= -0.106 USER MOD Single : A 31 ASN : amide:sc= -0.601 K(o=-0.6,f=-2.8) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -168:sc= -1.1! (180deg=-1.28) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.0877 USER MOD Single : A 43 SER OG : rot -68:sc= 0.87 USER MOD Single : A 47 THR OG1 : rot 119:sc= 0.572 USER MOD Single : A 54 SER OG : rot 15:sc= 0.255 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -3.871 9.520 -0.186 1.00 0.00 N ATOM 53 CA CYS A 4 -2.506 10.108 -0.019 1.00 0.00 C ATOM 54 C CYS A 4 -1.874 10.326 -1.405 1.00 0.00 C ATOM 55 O CYS A 4 -2.491 10.071 -2.422 1.00 0.00 O ATOM 56 CB CYS A 4 -1.625 9.148 0.792 1.00 0.00 C ATOM 57 SG CYS A 4 -1.690 9.144 2.599 1.00 0.00 S ATOM 0 HA CYS A 4 -2.584 11.060 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.861 8.137 0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.591 9.343 0.508 1.00 0.00 H new ATOM 62 N THR A 5 -0.651 10.795 -1.393 1.00 0.00 N ATOM 63 CA THR A 5 0.101 11.057 -2.638 1.00 0.00 C ATOM 64 C THR A 5 0.184 9.751 -3.435 1.00 0.00 C ATOM 65 O THR A 5 0.661 8.739 -2.959 1.00 0.00 O ATOM 66 CB THR A 5 1.495 11.561 -2.249 1.00 0.00 C ATOM 67 OG1 THR A 5 1.258 12.662 -1.381 1.00 0.00 O ATOM 68 CG2 THR A 5 2.180 12.196 -3.446 1.00 0.00 C ATOM 0 H THR A 5 -0.135 11.011 -0.540 1.00 0.00 H new ATOM 0 HA THR A 5 -0.388 11.810 -3.257 1.00 0.00 H new ATOM 0 HB THR A 5 2.087 10.743 -1.840 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.114 13.038 -1.088 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.169 12.549 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.278 11.458 -4.242 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.585 13.037 -3.802 1.00 0.00 H new ATOM 76 N LEU A 6 -0.309 9.858 -4.636 1.00 0.00 N ATOM 77 CA LEU A 6 -0.340 8.714 -5.603 1.00 0.00 C ATOM 78 C LEU A 6 1.053 8.092 -5.827 1.00 0.00 C ATOM 79 O LEU A 6 1.162 7.009 -6.369 1.00 0.00 O ATOM 80 CB LEU A 6 -0.901 9.226 -6.949 1.00 0.00 C ATOM 81 CG LEU A 6 -2.293 9.907 -6.765 1.00 0.00 C ATOM 82 CD1 LEU A 6 -2.746 10.487 -8.121 1.00 0.00 C ATOM 83 CD2 LEU A 6 -3.350 8.884 -6.288 1.00 0.00 C ATOM 0 H LEU A 6 -0.707 10.722 -5.005 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.974 7.933 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.202 9.937 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.991 8.394 -7.647 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.200 10.693 -6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.718 10.966 -8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.018 11.222 -8.464 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.822 9.683 -8.853 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.311 9.383 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.445 8.088 -7.026 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.040 8.459 -5.334 1.00 0.00 H new ATOM 95 N ASN A 7 2.068 8.803 -5.400 1.00 0.00 N ATOM 96 CA ASN A 7 3.473 8.353 -5.535 1.00 0.00 C ATOM 97 C ASN A 7 3.732 6.984 -4.895 1.00 0.00 C ATOM 98 O ASN A 7 2.906 6.439 -4.187 1.00 0.00 O ATOM 99 CB ASN A 7 4.395 9.413 -4.889 1.00 0.00 C ATOM 100 CG ASN A 7 4.309 10.757 -5.636 1.00 0.00 C ATOM 101 OD1 ASN A 7 3.557 10.934 -6.576 1.00 0.00 O ATOM 102 ND2 ASN A 7 5.072 11.737 -5.240 1.00 0.00 N ATOM 0 H ASN A 7 1.966 9.711 -4.947 1.00 0.00 H new ATOM 0 HA ASN A 7 3.683 8.242 -6.599 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.114 9.556 -3.846 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.425 9.056 -4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.034 12.638 -5.717 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.707 11.603 -4.453 1.00 0.00 H new ATOM 109 N CYS A 8 4.904 6.490 -5.184 1.00 0.00 N ATOM 110 CA CYS A 8 5.338 5.165 -4.655 1.00 0.00 C ATOM 111 C CYS A 8 5.671 5.243 -3.163 1.00 0.00 C ATOM 112 O CYS A 8 6.438 6.092 -2.749 1.00 0.00 O ATOM 113 CB CYS A 8 6.581 4.692 -5.422 1.00 0.00 C ATOM 114 SG CYS A 8 6.998 5.503 -6.988 1.00 0.00 S ATOM 0 H CYS A 8 5.592 6.957 -5.775 1.00 0.00 H new ATOM 0 HA CYS A 8 4.517 4.461 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.439 4.796 -4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.460 3.628 -5.623 1.00 0.00 H new ATOM 119 N ASP A 9 5.083 4.353 -2.407 1.00 0.00 N ATOM 120 CA ASP A 9 5.330 4.320 -0.938 1.00 0.00 C ATOM 121 C ASP A 9 6.351 3.188 -0.684 1.00 0.00 C ATOM 122 O ASP A 9 6.097 2.066 -1.077 1.00 0.00 O ATOM 123 CB ASP A 9 4.000 4.044 -0.247 1.00 0.00 C ATOM 124 CG ASP A 9 4.203 3.906 1.272 1.00 0.00 C ATOM 125 OD1 ASP A 9 4.615 2.828 1.670 1.00 0.00 O ATOM 126 OD2 ASP A 9 3.937 4.883 1.952 1.00 0.00 O ATOM 0 H ASP A 9 4.437 3.642 -2.749 1.00 0.00 H new ATOM 0 HA ASP A 9 5.728 5.258 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.300 4.853 -0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.558 3.131 -0.646 1.00 0.00 H new ATOM 131 N PRO A 10 7.460 3.490 -0.041 1.00 0.00 N ATOM 132 CA PRO A 10 8.642 2.572 0.018 1.00 0.00 C ATOM 133 C PRO A 10 8.278 1.195 0.589 1.00 0.00 C ATOM 134 O PRO A 10 8.928 0.207 0.307 1.00 0.00 O ATOM 135 CB PRO A 10 9.686 3.291 0.877 1.00 0.00 C ATOM 136 CG PRO A 10 9.007 4.538 1.469 1.00 0.00 C ATOM 137 CD PRO A 10 7.690 4.760 0.714 1.00 0.00 C ATOM 0 HA PRO A 10 9.027 2.365 -0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.048 2.637 1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.551 3.572 0.276 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.818 4.401 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.655 5.409 1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.870 4.964 1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.760 5.613 0.039 1.00 0.00 H new ATOM 145 N ARG A 11 7.238 1.193 1.379 1.00 0.00 N ATOM 146 CA ARG A 11 6.744 -0.063 2.021 1.00 0.00 C ATOM 147 C ARG A 11 5.872 -0.819 1.012 1.00 0.00 C ATOM 148 O ARG A 11 5.901 -2.030 0.934 1.00 0.00 O ATOM 149 CB ARG A 11 5.892 0.282 3.252 1.00 0.00 C ATOM 150 CG ARG A 11 6.641 1.260 4.192 1.00 0.00 C ATOM 151 CD ARG A 11 5.660 1.788 5.252 1.00 0.00 C ATOM 152 NE ARG A 11 4.584 2.550 4.533 1.00 0.00 N ATOM 153 CZ ARG A 11 3.304 2.359 4.742 1.00 0.00 C ATOM 154 NH1 ARG A 11 2.878 1.484 5.613 1.00 0.00 N ATOM 155 NH2 ARG A 11 2.465 3.073 4.045 1.00 0.00 N ATOM 0 H ARG A 11 6.698 2.026 1.612 1.00 0.00 H new ATOM 0 HA ARG A 11 7.592 -0.675 2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.950 0.729 2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.644 -0.631 3.794 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.478 0.753 4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.057 2.088 3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.231 0.964 5.821 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.176 2.433 5.964 1.00 0.00 H new ATOM 0 HE ARG A 11 4.863 3.252 3.847 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.547 0.931 6.149 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.877 1.354 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.813 3.750 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.461 2.954 4.178 1.00 0.00 H new ATOM 169 N ILE A 12 5.123 -0.051 0.262 1.00 0.00 N ATOM 170 CA ILE A 12 4.203 -0.616 -0.769 1.00 0.00 C ATOM 171 C ILE A 12 4.959 -1.105 -2.001 1.00 0.00 C ATOM 172 O ILE A 12 5.821 -0.427 -2.526 1.00 0.00 O ATOM 173 CB ILE A 12 3.191 0.486 -1.159 1.00 0.00 C ATOM 174 CG1 ILE A 12 2.409 0.964 0.109 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.233 -0.038 -2.261 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.222 0.081 0.442 1.00 0.00 C ATOM 0 H ILE A 12 5.111 0.967 0.324 1.00 0.00 H new ATOM 0 HA ILE A 12 3.689 -1.483 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 12 3.725 1.345 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.088 0.986 0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.062 1.985 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.524 0.745 -2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.811 -0.321 -3.141 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.690 -0.907 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.721 0.465 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.524 0.079 -0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.566 -0.936 0.630 1.00 0.00 H new ATOM 188 N ALA A 13 4.577 -2.286 -2.405 1.00 0.00 N ATOM 189 CA ALA A 13 5.188 -2.947 -3.594 1.00 0.00 C ATOM 190 C ALA A 13 4.138 -3.007 -4.702 1.00 0.00 C ATOM 191 O ALA A 13 4.270 -2.368 -5.727 1.00 0.00 O ATOM 192 CB ALA A 13 5.625 -4.354 -3.207 1.00 0.00 C ATOM 0 H ALA A 13 3.848 -2.834 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 13 6.057 -2.390 -3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.073 -4.846 -4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.356 -4.299 -2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.759 -4.925 -2.873 1.00 0.00 H new ATOM 198 N TYR A 14 3.119 -3.783 -4.437 1.00 0.00 N ATOM 199 CA TYR A 14 1.996 -3.965 -5.401 1.00 0.00 C ATOM 200 C TYR A 14 0.700 -4.032 -4.606 1.00 0.00 C ATOM 201 O TYR A 14 0.705 -3.993 -3.390 1.00 0.00 O ATOM 202 CB TYR A 14 2.178 -5.290 -6.221 1.00 0.00 C ATOM 203 CG TYR A 14 2.568 -6.492 -5.350 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.847 -6.597 -4.848 1.00 0.00 C ATOM 205 CD2 TYR A 14 1.657 -7.478 -5.049 1.00 0.00 C ATOM 206 CE1 TYR A 14 4.207 -7.662 -4.060 1.00 0.00 C ATOM 207 CE2 TYR A 14 2.018 -8.548 -4.256 1.00 0.00 C ATOM 208 CZ TYR A 14 3.296 -8.646 -3.755 1.00 0.00 C ATOM 209 OH TYR A 14 3.663 -9.709 -2.957 1.00 0.00 O ATOM 0 H TYR A 14 3.018 -4.311 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 14 1.977 -3.132 -6.103 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.249 -5.516 -6.745 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.944 -5.137 -6.981 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.575 -5.833 -5.077 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.651 -7.414 -5.437 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.214 -7.728 -3.676 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.292 -9.314 -4.027 1.00 0.00 H new ATOM 0 HH TYR A 14 3.890 -10.478 -3.520 1.00 0.00 H new ATOM 219 N GLY A 15 -0.377 -4.127 -5.335 1.00 0.00 N ATOM 220 CA GLY A 15 -1.707 -4.203 -4.684 1.00 0.00 C ATOM 221 C GLY A 15 -2.716 -4.835 -5.625 1.00 0.00 C ATOM 222 O GLY A 15 -2.575 -4.784 -6.833 1.00 0.00 O ATOM 0 H GLY A 15 -0.390 -4.155 -6.355 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.638 -4.788 -3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.039 -3.204 -4.401 1.00 0.00 H new ATOM 226 N VAL A 16 -3.708 -5.414 -5.009 1.00 0.00 N ATOM 227 CA VAL A 16 -4.804 -6.087 -5.769 1.00 0.00 C ATOM 228 C VAL A 16 -6.088 -5.345 -5.389 1.00 0.00 C ATOM 229 O VAL A 16 -6.126 -4.622 -4.416 1.00 0.00 O ATOM 230 CB VAL A 16 -4.830 -7.592 -5.351 1.00 0.00 C ATOM 231 CG1 VAL A 16 -6.130 -8.300 -5.811 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.625 -8.303 -6.012 1.00 0.00 C ATOM 0 H VAL A 16 -3.809 -5.451 -3.995 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.675 -6.057 -6.851 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.783 -7.644 -4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.105 -9.344 -5.499 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.992 -7.807 -5.361 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.208 -8.247 -6.897 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.626 -9.356 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.701 -8.216 -7.096 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.699 -7.838 -5.675 1.00 0.00 H new ATOM 242 N CYS A 17 -7.103 -5.543 -6.177 1.00 0.00 N ATOM 243 CA CYS A 17 -8.419 -4.881 -5.934 1.00 0.00 C ATOM 244 C CYS A 17 -9.480 -5.768 -6.616 1.00 0.00 C ATOM 245 O CYS A 17 -9.120 -6.686 -7.331 1.00 0.00 O ATOM 246 CB CYS A 17 -8.390 -3.473 -6.570 1.00 0.00 C ATOM 247 SG CYS A 17 -7.038 -2.337 -6.169 1.00 0.00 S ATOM 0 H CYS A 17 -7.079 -6.148 -6.998 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.640 -4.769 -4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.396 -3.604 -7.652 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.323 -2.976 -6.304 1.00 0.00 H new ATOM 252 N PRO A 18 -10.750 -5.501 -6.397 1.00 0.00 N ATOM 253 CA PRO A 18 -11.829 -6.022 -7.288 1.00 0.00 C ATOM 254 C PRO A 18 -11.428 -5.873 -8.769 1.00 0.00 C ATOM 255 O PRO A 18 -11.320 -4.776 -9.283 1.00 0.00 O ATOM 256 CB PRO A 18 -13.076 -5.218 -6.920 1.00 0.00 C ATOM 257 CG PRO A 18 -12.784 -4.515 -5.576 1.00 0.00 C ATOM 258 CD PRO A 18 -11.285 -4.682 -5.265 1.00 0.00 C ATOM 0 HA PRO A 18 -12.012 -7.088 -7.153 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.305 -4.487 -7.695 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.944 -5.872 -6.832 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.045 -3.458 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.389 -4.949 -4.780 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.784 -3.716 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.133 -5.182 -4.308 1.00 0.00 H new ATOM 266 N ARG A 19 -11.217 -7.007 -9.391 1.00 0.00 N ATOM 267 CA ARG A 19 -10.815 -7.077 -10.832 1.00 0.00 C ATOM 268 C ARG A 19 -9.454 -6.390 -11.062 1.00 0.00 C ATOM 269 O ARG A 19 -9.358 -5.316 -11.625 1.00 0.00 O ATOM 270 CB ARG A 19 -11.938 -6.410 -11.695 1.00 0.00 C ATOM 271 CG ARG A 19 -12.200 -7.288 -12.937 1.00 0.00 C ATOM 272 CD ARG A 19 -13.236 -6.613 -13.843 1.00 0.00 C ATOM 273 NE ARG A 19 -14.526 -6.490 -13.093 1.00 0.00 N ATOM 274 CZ ARG A 19 -15.573 -5.906 -13.621 1.00 0.00 C ATOM 275 NH1 ARG A 19 -15.518 -5.408 -14.829 1.00 0.00 N ATOM 276 NH2 ARG A 19 -16.662 -5.836 -12.908 1.00 0.00 N ATOM 0 H ARG A 19 -11.310 -7.919 -8.943 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.698 -8.119 -11.129 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.851 -6.304 -11.109 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.635 -5.408 -11.999 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.271 -7.444 -13.485 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -12.558 -8.271 -12.630 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.883 -5.629 -14.151 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.382 -7.198 -14.751 1.00 0.00 H new ATOM 0 HE ARG A 19 -14.591 -6.870 -12.149 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.655 -5.473 -15.368 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -16.338 -4.955 -15.232 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.682 -6.230 -11.967 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -17.494 -5.387 -13.291 1.00 0.00 H new ATOM 290 N SER A 20 -8.436 -7.071 -10.599 1.00 0.00 N ATOM 291 CA SER A 20 -7.021 -6.592 -10.712 1.00 0.00 C ATOM 292 C SER A 20 -6.107 -7.818 -10.554 1.00 0.00 C ATOM 293 O SER A 20 -5.848 -8.274 -9.457 1.00 0.00 O ATOM 294 CB SER A 20 -6.707 -5.574 -9.596 1.00 0.00 C ATOM 295 OG SER A 20 -7.608 -4.496 -9.796 1.00 0.00 O ATOM 0 H SER A 20 -8.531 -7.972 -10.130 1.00 0.00 H new ATOM 0 HA SER A 20 -6.865 -6.104 -11.674 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.842 -6.019 -8.610 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.672 -5.236 -9.654 1.00 0.00 H new ATOM 0 HG SER A 20 -8.015 -4.570 -10.684 1.00 0.00 H new ATOM 301 N GLU A 21 -5.653 -8.308 -11.678 1.00 0.00 N ATOM 302 CA GLU A 21 -4.755 -9.494 -11.727 1.00 0.00 C ATOM 303 C GLU A 21 -3.312 -9.140 -11.276 1.00 0.00 C ATOM 304 O GLU A 21 -3.144 -8.655 -10.175 1.00 0.00 O ATOM 305 CB GLU A 21 -4.821 -10.039 -13.195 1.00 0.00 C ATOM 306 CG GLU A 21 -4.178 -11.453 -13.324 1.00 0.00 C ATOM 307 CD GLU A 21 -4.859 -12.439 -12.358 1.00 0.00 C ATOM 308 OE1 GLU A 21 -5.944 -12.880 -12.700 1.00 0.00 O ATOM 309 OE2 GLU A 21 -4.253 -12.694 -11.328 1.00 0.00 O ATOM 0 H GLU A 21 -5.878 -7.919 -12.594 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.078 -10.265 -11.028 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.861 -10.083 -13.519 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.309 -9.346 -13.862 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.275 -11.812 -14.349 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.112 -11.397 -13.105 1.00 0.00 H new ATOM 316 N GLU A 22 -2.333 -9.393 -12.119 1.00 0.00 N ATOM 317 CA GLU A 22 -0.876 -9.123 -11.853 1.00 0.00 C ATOM 318 C GLU A 22 -0.334 -10.097 -10.789 1.00 0.00 C ATOM 319 O GLU A 22 -1.020 -10.445 -9.847 1.00 0.00 O ATOM 320 CB GLU A 22 -0.665 -7.645 -11.358 1.00 0.00 C ATOM 321 CG GLU A 22 0.828 -7.407 -10.998 1.00 0.00 C ATOM 322 CD GLU A 22 1.014 -6.001 -10.408 1.00 0.00 C ATOM 323 OE1 GLU A 22 0.656 -5.850 -9.250 1.00 0.00 O ATOM 324 OE2 GLU A 22 1.505 -5.158 -11.142 1.00 0.00 O ATOM 0 H GLU A 22 -2.499 -9.802 -13.039 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.333 -9.268 -12.787 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.975 -6.946 -12.135 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.292 -7.453 -10.487 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.161 -8.157 -10.281 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.447 -7.521 -11.888 1.00 0.00 H new ATOM 331 N LYS A 23 0.897 -10.503 -10.985 1.00 0.00 N ATOM 332 CA LYS A 23 1.584 -11.444 -10.054 1.00 0.00 C ATOM 333 C LYS A 23 1.734 -10.799 -8.664 1.00 0.00 C ATOM 334 O LYS A 23 1.701 -9.590 -8.538 1.00 0.00 O ATOM 335 CB LYS A 23 2.938 -11.775 -10.703 1.00 0.00 C ATOM 336 CG LYS A 23 3.804 -12.653 -9.797 1.00 0.00 C ATOM 337 CD LYS A 23 5.106 -12.977 -10.547 1.00 0.00 C ATOM 338 CE LYS A 23 5.950 -13.886 -9.666 1.00 0.00 C ATOM 339 NZ LYS A 23 7.223 -14.232 -10.357 1.00 0.00 N ATOM 0 H LYS A 23 1.469 -10.210 -11.777 1.00 0.00 H new ATOM 0 HA LYS A 23 1.016 -12.361 -9.896 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.771 -12.285 -11.652 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.469 -10.850 -10.928 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.022 -12.136 -8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.275 -13.571 -9.538 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.886 -13.465 -11.496 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.649 -12.061 -10.778 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.164 -13.390 -8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.396 -14.795 -9.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.792 -14.853 -9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.011 -14.723 -11.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.756 -13.362 -10.558 1.00 0.00 H new ATOM 353 N LYS A 24 1.896 -11.621 -7.658 1.00 0.00 N ATOM 354 CA LYS A 24 2.050 -11.083 -6.270 1.00 0.00 C ATOM 355 C LYS A 24 3.543 -10.963 -5.920 1.00 0.00 C ATOM 356 O LYS A 24 4.031 -11.528 -4.960 1.00 0.00 O ATOM 357 CB LYS A 24 1.324 -12.032 -5.245 1.00 0.00 C ATOM 358 CG LYS A 24 1.028 -13.437 -5.837 1.00 0.00 C ATOM 359 CD LYS A 24 0.360 -14.359 -4.784 1.00 0.00 C ATOM 360 CE LYS A 24 1.294 -14.615 -3.578 1.00 0.00 C ATOM 361 NZ LYS A 24 2.595 -15.179 -4.039 1.00 0.00 N ATOM 0 H LYS A 24 1.928 -12.637 -7.736 1.00 0.00 H new ATOM 0 HA LYS A 24 1.595 -10.094 -6.215 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.943 -12.140 -4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.388 -11.571 -4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.376 -13.339 -6.705 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.956 -13.891 -6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.567 -13.904 -4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.094 -15.309 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.465 -13.684 -3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.818 -15.305 -2.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.115 -15.564 -3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.420 -15.938 -4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.159 -14.429 -4.487 1.00 0.00 H new ATOM 375 N ASN A 25 4.223 -10.208 -6.744 1.00 0.00 N ATOM 376 CA ASN A 25 5.685 -9.956 -6.584 1.00 0.00 C ATOM 377 C ASN A 25 6.117 -9.003 -7.703 1.00 0.00 C ATOM 378 O ASN A 25 6.639 -9.401 -8.728 1.00 0.00 O ATOM 379 CB ASN A 25 6.453 -11.300 -6.679 1.00 0.00 C ATOM 380 CG ASN A 25 6.907 -11.740 -5.280 1.00 0.00 C ATOM 381 OD1 ASN A 25 7.635 -11.043 -4.600 1.00 0.00 O ATOM 382 ND2 ASN A 25 6.501 -12.889 -4.813 1.00 0.00 N ATOM 0 H ASN A 25 3.808 -9.740 -7.550 1.00 0.00 H new ATOM 0 HA ASN A 25 5.904 -9.510 -5.614 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.814 -12.064 -7.121 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.317 -11.190 -7.334 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.795 -13.195 -3.885 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.890 -13.481 -5.376 1.00 0.00 H new ATOM 389 N ASP A 26 5.865 -7.746 -7.453 1.00 0.00 N ATOM 390 CA ASP A 26 6.218 -6.669 -8.431 1.00 0.00 C ATOM 391 C ASP A 26 6.175 -5.371 -7.625 1.00 0.00 C ATOM 392 O ASP A 26 5.106 -4.928 -7.262 1.00 0.00 O ATOM 393 CB ASP A 26 5.166 -6.609 -9.593 1.00 0.00 C ATOM 394 CG ASP A 26 3.973 -7.556 -9.339 1.00 0.00 C ATOM 395 OD1 ASP A 26 3.192 -7.214 -8.465 1.00 0.00 O ATOM 396 OD2 ASP A 26 3.908 -8.563 -10.024 1.00 0.00 O ATOM 0 H ASP A 26 5.421 -7.412 -6.597 1.00 0.00 H new ATOM 0 HA ASP A 26 7.191 -6.844 -8.889 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.802 -5.587 -9.701 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.648 -6.876 -10.533 1.00 0.00 H new ATOM 401 N ARG A 27 7.312 -4.784 -7.351 1.00 0.00 N ATOM 402 CA ARG A 27 7.292 -3.518 -6.559 1.00 0.00 C ATOM 403 C ARG A 27 7.108 -2.314 -7.506 1.00 0.00 C ATOM 404 O ARG A 27 8.031 -1.583 -7.815 1.00 0.00 O ATOM 405 CB ARG A 27 8.627 -3.477 -5.744 1.00 0.00 C ATOM 406 CG ARG A 27 8.894 -2.083 -5.111 1.00 0.00 C ATOM 407 CD ARG A 27 9.962 -2.209 -4.004 1.00 0.00 C ATOM 408 NE ARG A 27 9.418 -3.055 -2.890 1.00 0.00 N ATOM 409 CZ ARG A 27 8.634 -2.563 -1.959 1.00 0.00 C ATOM 410 NH1 ARG A 27 8.294 -1.302 -1.969 1.00 0.00 N ATOM 411 NH2 ARG A 27 8.209 -3.368 -1.025 1.00 0.00 N ATOM 0 H ARG A 27 8.234 -5.117 -7.634 1.00 0.00 H new ATOM 0 HA ARG A 27 6.456 -3.472 -5.862 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.592 -4.230 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 27 9.457 -3.740 -6.399 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.231 -1.384 -5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.971 -1.679 -4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.870 -2.657 -4.407 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.233 -1.222 -3.629 1.00 0.00 H new ATOM 0 HE ARG A 27 9.665 -4.044 -2.855 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.638 -0.687 -2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.684 -0.932 -1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.487 -4.349 -1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.599 -3.016 -0.287 1.00 0.00 H new ATOM 425 N ILE A 28 5.882 -2.161 -7.949 1.00 0.00 N ATOM 426 CA ILE A 28 5.498 -1.059 -8.864 1.00 0.00 C ATOM 427 C ILE A 28 5.374 0.216 -8.006 1.00 0.00 C ATOM 428 O ILE A 28 5.585 0.181 -6.807 1.00 0.00 O ATOM 429 CB ILE A 28 4.134 -1.390 -9.535 1.00 0.00 C ATOM 430 CG1 ILE A 28 3.972 -2.910 -9.836 1.00 0.00 C ATOM 431 CG2 ILE A 28 3.994 -0.674 -10.864 1.00 0.00 C ATOM 432 CD1 ILE A 28 3.002 -3.497 -8.824 1.00 0.00 C ATOM 0 H ILE A 28 5.112 -2.781 -7.700 1.00 0.00 H new ATOM 0 HA ILE A 28 6.239 -0.922 -9.652 1.00 0.00 H new ATOM 0 HB ILE A 28 3.375 -1.066 -8.823 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.599 -3.059 -10.849 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.936 -3.414 -9.774 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.032 -0.923 -11.312 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.053 0.403 -10.705 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.797 -0.987 -11.532 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.875 -4.562 -9.018 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.396 -3.356 -7.818 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.038 -2.995 -8.910 1.00 0.00 H new ATOM 444 N CYS A 29 5.032 1.302 -8.646 1.00 0.00 N ATOM 445 CA CYS A 29 4.881 2.598 -7.924 1.00 0.00 C ATOM 446 C CYS A 29 3.410 2.841 -7.561 1.00 0.00 C ATOM 447 O CYS A 29 2.604 3.183 -8.405 1.00 0.00 O ATOM 448 CB CYS A 29 5.392 3.731 -8.819 1.00 0.00 C ATOM 449 SG CYS A 29 5.306 5.380 -8.082 1.00 0.00 S ATOM 0 H CYS A 29 4.849 1.347 -9.648 1.00 0.00 H new ATOM 0 HA CYS A 29 5.461 2.566 -7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.427 3.523 -9.089 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.816 3.732 -9.744 1.00 0.00 H new ATOM 454 N THR A 30 3.114 2.648 -6.300 1.00 0.00 N ATOM 455 CA THR A 30 1.721 2.845 -5.790 1.00 0.00 C ATOM 456 C THR A 30 1.752 2.993 -4.253 1.00 0.00 C ATOM 457 O THR A 30 2.799 2.886 -3.640 1.00 0.00 O ATOM 458 CB THR A 30 0.871 1.615 -6.263 1.00 0.00 C ATOM 459 OG1 THR A 30 -0.444 1.849 -5.778 1.00 0.00 O ATOM 460 CG2 THR A 30 1.303 0.286 -5.619 1.00 0.00 C ATOM 0 H THR A 30 3.788 2.358 -5.592 1.00 0.00 H new ATOM 0 HA THR A 30 1.267 3.755 -6.182 1.00 0.00 H new ATOM 0 HB THR A 30 0.976 1.528 -7.344 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.738 2.744 -6.049 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.672 -0.521 -5.992 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.343 0.080 -5.872 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.200 0.356 -4.536 1.00 0.00 H new ATOM 468 N ASN A 31 0.598 3.237 -3.682 1.00 0.00 N ATOM 469 CA ASN A 31 0.481 3.408 -2.199 1.00 0.00 C ATOM 470 C ASN A 31 -0.888 2.919 -1.687 1.00 0.00 C ATOM 471 O ASN A 31 -1.849 2.887 -2.431 1.00 0.00 O ATOM 472 CB ASN A 31 0.695 4.912 -1.907 1.00 0.00 C ATOM 473 CG ASN A 31 0.521 5.277 -0.432 1.00 0.00 C ATOM 474 OD1 ASN A 31 0.821 4.521 0.472 1.00 0.00 O ATOM 475 ND2 ASN A 31 0.033 6.455 -0.160 1.00 0.00 N ATOM 0 H ASN A 31 -0.283 3.326 -4.189 1.00 0.00 H new ATOM 0 HA ASN A 31 1.227 2.808 -1.678 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.697 5.198 -2.228 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.009 5.494 -2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.097 6.742 0.810 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.219 7.090 -0.917 1.00 0.00 H new ATOM 482 N CYS A 32 -0.927 2.548 -0.429 1.00 0.00 N ATOM 483 CA CYS A 32 -2.193 2.057 0.204 1.00 0.00 C ATOM 484 C CYS A 32 -3.087 3.228 0.630 1.00 0.00 C ATOM 485 O CYS A 32 -4.236 3.281 0.238 1.00 0.00 O ATOM 486 CB CYS A 32 -1.865 1.200 1.440 1.00 0.00 C ATOM 487 SG CYS A 32 -3.239 0.895 2.578 1.00 0.00 S ATOM 0 H CYS A 32 -0.121 2.565 0.196 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.726 1.458 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.480 0.239 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.062 1.687 1.993 1.00 0.00 H new ATOM 492 N CYS A 33 -2.544 4.131 1.418 1.00 0.00 N ATOM 493 CA CYS A 33 -3.353 5.309 1.879 1.00 0.00 C ATOM 494 C CYS A 33 -3.940 6.081 0.689 1.00 0.00 C ATOM 495 O CYS A 33 -4.904 6.808 0.834 1.00 0.00 O ATOM 496 CB CYS A 33 -2.472 6.243 2.710 1.00 0.00 C ATOM 497 SG CYS A 33 -3.190 7.870 3.043 1.00 0.00 S ATOM 0 H CYS A 33 -1.583 4.104 1.759 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.179 4.938 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.249 5.759 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.523 6.380 2.192 1.00 0.00 H new ATOM 502 N ALA A 34 -3.326 5.898 -0.451 1.00 0.00 N ATOM 503 CA ALA A 34 -3.792 6.569 -1.697 1.00 0.00 C ATOM 504 C ALA A 34 -4.800 5.539 -2.232 1.00 0.00 C ATOM 505 O ALA A 34 -5.984 5.801 -2.292 1.00 0.00 O ATOM 506 CB ALA A 34 -2.596 6.759 -2.646 1.00 0.00 C ATOM 0 H ALA A 34 -2.508 5.301 -0.571 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.224 7.561 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.931 7.250 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.840 7.375 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.169 5.787 -2.892 1.00 0.00 H new ATOM 512 N GLY A 35 -4.247 4.404 -2.588 1.00 0.00 N ATOM 513 CA GLY A 35 -4.983 3.218 -3.135 1.00 0.00 C ATOM 514 C GLY A 35 -6.332 3.472 -3.812 1.00 0.00 C ATOM 515 O GLY A 35 -6.531 4.458 -4.496 1.00 0.00 O ATOM 0 H GLY A 35 -3.242 4.244 -2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.333 2.723 -3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.145 2.516 -2.317 1.00 0.00 H new ATOM 519 N THR A 36 -7.214 2.532 -3.584 1.00 0.00 N ATOM 520 CA THR A 36 -8.595 2.586 -4.148 1.00 0.00 C ATOM 521 C THR A 36 -9.497 1.769 -3.203 1.00 0.00 C ATOM 522 O THR A 36 -9.035 1.189 -2.241 1.00 0.00 O ATOM 523 CB THR A 36 -8.646 1.950 -5.536 1.00 0.00 C ATOM 524 OG1 THR A 36 -7.430 2.274 -6.198 1.00 0.00 O ATOM 525 CG2 THR A 36 -9.719 2.599 -6.437 1.00 0.00 C ATOM 0 H THR A 36 -7.027 1.707 -3.014 1.00 0.00 H new ATOM 0 HA THR A 36 -8.918 3.623 -4.235 1.00 0.00 H new ATOM 0 HB THR A 36 -8.839 0.887 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.430 1.878 -7.094 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.717 2.113 -7.413 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.700 2.483 -5.976 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.499 3.659 -6.559 1.00 0.00 H new ATOM 533 N LYS A 37 -10.764 1.736 -3.513 1.00 0.00 N ATOM 534 CA LYS A 37 -11.747 0.983 -2.674 1.00 0.00 C ATOM 535 C LYS A 37 -11.539 -0.549 -2.730 1.00 0.00 C ATOM 536 O LYS A 37 -11.267 -1.111 -3.774 1.00 0.00 O ATOM 537 CB LYS A 37 -13.173 1.398 -3.170 1.00 0.00 C ATOM 538 CG LYS A 37 -14.222 0.251 -3.061 1.00 0.00 C ATOM 539 CD LYS A 37 -15.611 0.719 -3.562 1.00 0.00 C ATOM 540 CE LYS A 37 -16.192 1.819 -2.650 1.00 0.00 C ATOM 541 NZ LYS A 37 -17.550 2.201 -3.129 1.00 0.00 N ATOM 0 H LYS A 37 -11.168 2.205 -4.324 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.610 1.238 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.518 2.253 -2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.108 1.724 -4.208 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.890 -0.607 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.298 -0.080 -2.025 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.525 1.096 -4.581 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -16.294 -0.130 -3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.245 1.462 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.537 2.690 -2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.940 2.943 -2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -17.487 2.559 -4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -18.173 1.369 -3.106 1.00 0.00 H new ATOM 555 N GLY A 38 -11.680 -1.153 -1.575 1.00 0.00 N ATOM 556 CA GLY A 38 -11.528 -2.633 -1.405 1.00 0.00 C ATOM 557 C GLY A 38 -10.180 -3.246 -1.817 1.00 0.00 C ATOM 558 O GLY A 38 -10.074 -4.457 -1.883 1.00 0.00 O ATOM 0 H GLY A 38 -11.903 -0.661 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.704 -2.874 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.313 -3.123 -1.981 1.00 0.00 H new ATOM 562 N CYS A 39 -9.192 -2.429 -2.082 1.00 0.00 N ATOM 563 CA CYS A 39 -7.862 -2.972 -2.488 1.00 0.00 C ATOM 564 C CYS A 39 -7.049 -3.541 -1.313 1.00 0.00 C ATOM 565 O CYS A 39 -7.438 -3.449 -0.169 1.00 0.00 O ATOM 566 CB CYS A 39 -7.090 -1.851 -3.163 1.00 0.00 C ATOM 567 SG CYS A 39 -7.757 -1.156 -4.695 1.00 0.00 S ATOM 0 H CYS A 39 -9.249 -1.412 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.029 -3.810 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.988 -1.037 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.085 -2.218 -3.373 1.00 0.00 H new ATOM 572 N LYS A 40 -5.933 -4.125 -1.657 1.00 0.00 N ATOM 573 CA LYS A 40 -5.001 -4.740 -0.660 1.00 0.00 C ATOM 574 C LYS A 40 -3.563 -4.555 -1.159 1.00 0.00 C ATOM 575 O LYS A 40 -3.136 -5.222 -2.081 1.00 0.00 O ATOM 576 CB LYS A 40 -5.413 -6.232 -0.512 1.00 0.00 C ATOM 577 CG LYS A 40 -5.435 -6.955 -1.883 1.00 0.00 C ATOM 578 CD LYS A 40 -6.505 -8.072 -1.920 1.00 0.00 C ATOM 579 CE LYS A 40 -7.930 -7.464 -1.879 1.00 0.00 C ATOM 580 NZ LYS A 40 -8.105 -6.478 -2.985 1.00 0.00 N ATOM 0 H LYS A 40 -5.616 -4.205 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.056 -4.271 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.716 -6.738 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.399 -6.294 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.636 -6.232 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.453 -7.384 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.384 -8.669 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.366 -8.744 -1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.673 -8.256 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.097 -6.977 -0.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.977 -5.933 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.291 -5.831 -3.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.169 -6.982 -3.893 1.00 0.00 H new ATOM 594 N TYR A 41 -2.863 -3.642 -0.525 1.00 0.00 N ATOM 595 CA TYR A 41 -1.458 -3.334 -0.883 1.00 0.00 C ATOM 596 C TYR A 41 -0.461 -3.992 0.077 1.00 0.00 C ATOM 597 O TYR A 41 -0.519 -3.840 1.287 1.00 0.00 O ATOM 598 CB TYR A 41 -1.293 -1.838 -0.853 1.00 0.00 C ATOM 599 CG TYR A 41 -2.082 -1.180 -1.994 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.397 -0.796 -1.815 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.483 -0.966 -3.220 1.00 0.00 C ATOM 602 CE1 TYR A 41 -4.096 -0.209 -2.847 1.00 0.00 C ATOM 603 CE2 TYR A 41 -2.185 -0.380 -4.250 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.497 0.004 -4.071 1.00 0.00 C ATOM 605 OH TYR A 41 -4.204 0.590 -5.101 1.00 0.00 O ATOM 0 H TYR A 41 -3.228 -3.086 0.248 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.248 -3.733 -1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.637 -1.449 0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.237 -1.582 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.879 -0.957 -0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.455 -1.261 -3.372 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.123 0.087 -2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.705 -0.220 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.629 0.665 -5.891 1.00 0.00 H new ATOM 615 N PHE A 42 0.427 -4.705 -0.560 1.00 0.00 N ATOM 616 CA PHE A 42 1.513 -5.459 0.108 1.00 0.00 C ATOM 617 C PHE A 42 2.887 -5.079 -0.435 1.00 0.00 C ATOM 618 O PHE A 42 3.017 -4.551 -1.525 1.00 0.00 O ATOM 619 CB PHE A 42 1.311 -6.970 -0.118 1.00 0.00 C ATOM 620 CG PHE A 42 0.142 -7.287 -1.067 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.161 -6.893 -2.390 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.949 -7.978 -0.587 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.903 -7.195 -3.216 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.010 -8.281 -1.409 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.985 -7.887 -2.726 1.00 0.00 C ATOM 0 H PHE A 42 0.437 -4.796 -1.576 1.00 0.00 H new ATOM 0 HA PHE A 42 1.472 -5.212 1.169 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.228 -7.396 -0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.133 -7.454 0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.009 -6.348 -2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.972 -8.286 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.885 -6.887 -4.251 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.858 -8.826 -1.022 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.815 -8.121 -3.376 1.00 0.00 H new ATOM 635 N SER A 43 3.855 -5.381 0.393 1.00 0.00 N ATOM 636 CA SER A 43 5.279 -5.131 0.108 1.00 0.00 C ATOM 637 C SER A 43 5.762 -6.296 -0.771 1.00 0.00 C ATOM 638 O SER A 43 5.025 -7.224 -1.047 1.00 0.00 O ATOM 639 CB SER A 43 6.028 -5.120 1.413 1.00 0.00 C ATOM 640 OG SER A 43 5.323 -4.241 2.273 1.00 0.00 O ATOM 0 H SER A 43 3.692 -5.814 1.302 1.00 0.00 H new ATOM 0 HA SER A 43 5.439 -4.179 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.079 -6.122 1.839 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.054 -4.782 1.269 1.00 0.00 H new ATOM 0 HG SER A 43 5.411 -3.322 1.945 1.00 0.00 H new ATOM 646 N ASP A 44 6.998 -6.199 -1.177 1.00 0.00 N ATOM 647 CA ASP A 44 7.607 -7.261 -2.041 1.00 0.00 C ATOM 648 C ASP A 44 8.480 -8.221 -1.228 1.00 0.00 C ATOM 649 O ASP A 44 8.843 -9.276 -1.715 1.00 0.00 O ATOM 650 CB ASP A 44 8.449 -6.584 -3.145 1.00 0.00 C ATOM 651 CG ASP A 44 8.151 -7.286 -4.484 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.794 -8.294 -4.730 1.00 0.00 O ATOM 653 OD2 ASP A 44 7.294 -6.777 -5.186 1.00 0.00 O ATOM 0 H ASP A 44 7.621 -5.424 -0.947 1.00 0.00 H new ATOM 0 HA ASP A 44 6.805 -7.850 -2.486 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.206 -5.523 -3.211 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.511 -6.654 -2.908 1.00 0.00 H new ATOM 658 N ASP A 45 8.789 -7.830 -0.018 1.00 0.00 N ATOM 659 CA ASP A 45 9.635 -8.682 0.876 1.00 0.00 C ATOM 660 C ASP A 45 8.766 -9.724 1.611 1.00 0.00 C ATOM 661 O ASP A 45 9.225 -10.375 2.530 1.00 0.00 O ATOM 662 CB ASP A 45 10.353 -7.766 1.890 1.00 0.00 C ATOM 663 CG ASP A 45 9.317 -7.040 2.770 1.00 0.00 C ATOM 664 OD1 ASP A 45 8.870 -5.992 2.334 1.00 0.00 O ATOM 665 OD2 ASP A 45 9.033 -7.578 3.827 1.00 0.00 O ATOM 0 H ASP A 45 8.488 -6.947 0.394 1.00 0.00 H new ATOM 0 HA ASP A 45 10.371 -9.223 0.281 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.023 -8.356 2.515 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.968 -7.037 1.362 1.00 0.00 H new ATOM 670 N GLY A 46 7.533 -9.843 1.182 1.00 0.00 N ATOM 671 CA GLY A 46 6.582 -10.802 1.790 1.00 0.00 C ATOM 672 C GLY A 46 6.054 -10.262 3.120 1.00 0.00 C ATOM 673 O GLY A 46 6.184 -10.901 4.145 1.00 0.00 O ATOM 0 H GLY A 46 7.144 -9.296 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.751 -10.981 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.075 -11.761 1.950 1.00 0.00 H new ATOM 677 N THR A 47 5.470 -9.091 3.044 1.00 0.00 N ATOM 678 CA THR A 47 4.898 -8.406 4.224 1.00 0.00 C ATOM 679 C THR A 47 3.784 -7.456 3.762 1.00 0.00 C ATOM 680 O THR A 47 4.045 -6.467 3.108 1.00 0.00 O ATOM 681 CB THR A 47 6.014 -7.620 4.925 1.00 0.00 C ATOM 682 OG1 THR A 47 6.928 -8.593 5.409 1.00 0.00 O ATOM 683 CG2 THR A 47 5.517 -6.892 6.189 1.00 0.00 C ATOM 0 H THR A 47 5.368 -8.570 2.173 1.00 0.00 H new ATOM 0 HA THR A 47 4.477 -9.131 4.920 1.00 0.00 H new ATOM 0 HB THR A 47 6.420 -6.895 4.220 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.802 -8.459 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.345 -6.351 6.647 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.730 -6.188 5.918 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.124 -7.621 6.898 1.00 0.00 H new ATOM 691 N PHE A 48 2.570 -7.785 4.119 1.00 0.00 N ATOM 692 CA PHE A 48 1.399 -6.936 3.731 1.00 0.00 C ATOM 693 C PHE A 48 1.493 -5.552 4.378 1.00 0.00 C ATOM 694 O PHE A 48 1.983 -5.436 5.485 1.00 0.00 O ATOM 695 CB PHE A 48 0.115 -7.664 4.181 1.00 0.00 C ATOM 696 CG PHE A 48 -1.161 -6.851 3.870 1.00 0.00 C ATOM 697 CD1 PHE A 48 -1.449 -6.434 2.584 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.048 -6.535 4.884 1.00 0.00 C ATOM 699 CE1 PHE A 48 -2.598 -5.719 2.315 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.198 -5.821 4.616 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.474 -5.412 3.330 1.00 0.00 C ATOM 0 H PHE A 48 2.335 -8.612 4.668 1.00 0.00 H new ATOM 0 HA PHE A 48 1.386 -6.787 2.651 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.056 -8.632 3.684 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.167 -7.858 5.252 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.767 -6.671 1.781 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.838 -6.850 5.895 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.810 -5.400 1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.883 -5.582 5.416 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.374 -4.853 3.120 1.00 0.00 H new ATOM 711 N VAL A 49 1.020 -4.550 3.674 1.00 0.00 N ATOM 712 CA VAL A 49 1.070 -3.168 4.236 1.00 0.00 C ATOM 713 C VAL A 49 -0.361 -2.878 4.692 1.00 0.00 C ATOM 714 O VAL A 49 -0.616 -2.961 5.879 1.00 0.00 O ATOM 715 CB VAL A 49 1.529 -2.162 3.137 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.680 -0.762 3.775 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.894 -2.599 2.573 1.00 0.00 C ATOM 0 H VAL A 49 0.606 -4.630 2.745 1.00 0.00 H new ATOM 0 HA VAL A 49 1.779 -3.072 5.059 1.00 0.00 H new ATOM 0 HB VAL A 49 0.792 -2.137 2.334 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.001 -0.049 3.016 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.722 -0.445 4.189 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.423 -0.803 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.213 -1.894 1.805 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.630 -2.618 3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.806 -3.595 2.138 1.00 0.00 H new ATOM 727 N CYS A 50 -1.258 -2.556 3.789 1.00 0.00 N ATOM 728 CA CYS A 50 -2.657 -2.278 4.233 1.00 0.00 C ATOM 729 C CYS A 50 -3.591 -2.252 3.042 1.00 0.00 C ATOM 730 O CYS A 50 -3.145 -2.357 1.919 1.00 0.00 O ATOM 731 CB CYS A 50 -2.747 -0.916 5.011 1.00 0.00 C ATOM 732 SG CYS A 50 -2.331 0.729 4.374 1.00 0.00 S ATOM 0 H CYS A 50 -1.086 -2.475 2.787 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.958 -3.079 4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.781 -0.843 5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.129 -1.048 5.899 1.00 0.00 H new ATOM 737 N GLU A 51 -4.859 -2.104 3.318 1.00 0.00 N ATOM 738 CA GLU A 51 -5.875 -2.071 2.228 1.00 0.00 C ATOM 739 C GLU A 51 -6.172 -0.649 1.767 1.00 0.00 C ATOM 740 O GLU A 51 -6.309 0.262 2.561 1.00 0.00 O ATOM 741 CB GLU A 51 -7.160 -2.786 2.768 1.00 0.00 C ATOM 742 CG GLU A 51 -8.482 -2.195 2.186 1.00 0.00 C ATOM 743 CD GLU A 51 -9.620 -3.216 2.339 1.00 0.00 C ATOM 744 OE1 GLU A 51 -10.183 -3.254 3.421 1.00 0.00 O ATOM 745 OE2 GLU A 51 -9.860 -3.903 1.357 1.00 0.00 O ATOM 0 H GLU A 51 -5.237 -2.004 4.260 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.495 -2.589 1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.106 -3.847 2.526 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.182 -2.708 3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.738 -1.271 2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.346 -1.943 1.134 1.00 0.00 H new ATOM 752 N GLY A 52 -6.258 -0.536 0.464 1.00 0.00 N ATOM 753 CA GLY A 52 -6.546 0.773 -0.185 1.00 0.00 C ATOM 754 C GLY A 52 -7.887 1.336 0.284 1.00 0.00 C ATOM 755 O GLY A 52 -8.644 0.679 0.974 1.00 0.00 O ATOM 0 H GLY A 52 -6.138 -1.313 -0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.750 1.480 0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.558 0.651 -1.268 1.00 0.00 H new ATOM 759 N GLU A 53 -8.140 2.552 -0.118 1.00 0.00 N ATOM 760 CA GLU A 53 -9.411 3.235 0.266 1.00 0.00 C ATOM 761 C GLU A 53 -9.660 4.490 -0.580 1.00 0.00 C ATOM 762 O GLU A 53 -10.293 5.414 -0.108 1.00 0.00 O ATOM 763 CB GLU A 53 -9.322 3.598 1.787 1.00 0.00 C ATOM 764 CG GLU A 53 -7.914 4.158 2.181 1.00 0.00 C ATOM 765 CD GLU A 53 -7.444 5.296 1.250 1.00 0.00 C ATOM 766 OE1 GLU A 53 -6.817 4.958 0.259 1.00 0.00 O ATOM 767 OE2 GLU A 53 -7.732 6.437 1.574 1.00 0.00 O ATOM 0 H GLU A 53 -7.515 3.108 -0.702 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.252 2.567 0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -10.085 4.338 2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -9.538 2.712 2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.947 4.524 3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.185 3.348 2.155 1.00 0.00 H new ATOM 774 N SER A 54 -9.165 4.493 -1.798 1.00 0.00 N ATOM 775 CA SER A 54 -9.341 5.674 -2.715 1.00 0.00 C ATOM 776 C SER A 54 -9.194 7.032 -1.967 1.00 0.00 C ATOM 777 O SER A 54 -10.011 7.917 -2.168 1.00 0.00 O ATOM 778 CB SER A 54 -10.749 5.529 -3.401 1.00 0.00 C ATOM 779 OG SER A 54 -11.710 5.580 -2.355 1.00 0.00 O ATOM 0 H SER A 54 -8.639 3.718 -2.203 1.00 0.00 H new ATOM 0 HA SER A 54 -8.553 5.679 -3.468 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.915 6.330 -4.121 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.820 4.589 -3.948 1.00 0.00 H new ATOM 0 HG SER A 54 -11.287 5.917 -1.538 1.00 0.00 H new