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= 0.0198 USER MOD Single : A 7 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.34) USER MOD Single : A 14 TYR OH : rot -95:sc= 0.00779 USER MOD Single : A 20 SER OG : rot 80:sc= 0.348 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -126:sc= -0.598 (180deg=-1.79!) USER MOD Single : A 25 ASN : amide:sc= -0.0515 X(o=-0.051,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 31 ASN : amide:sc= -3.1 K(o=-3.1,f=-6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -130:sc= -1.65 (180deg=-4.66!) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.0729 USER MOD Single : A 43 SER OG : rot -131:sc= 0.357 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -6.051 9.457 -2.789 1.00 0.00 N ATOM 53 CA CYS A 4 -5.249 10.510 -2.090 1.00 0.00 C ATOM 54 C CYS A 4 -4.171 11.167 -2.976 1.00 0.00 C ATOM 55 O CYS A 4 -4.069 10.902 -4.158 1.00 0.00 O ATOM 56 CB CYS A 4 -4.588 9.864 -0.851 1.00 0.00 C ATOM 57 SG CYS A 4 -5.425 10.013 0.746 1.00 0.00 S ATOM 0 HA CYS A 4 -5.932 11.313 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.458 8.802 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.591 10.293 -0.745 1.00 0.00 H new ATOM 62 N THR A 5 -3.403 12.014 -2.334 1.00 0.00 N ATOM 63 CA THR A 5 -2.294 12.780 -2.946 1.00 0.00 C ATOM 64 C THR A 5 -1.400 11.929 -3.842 1.00 0.00 C ATOM 65 O THR A 5 -1.289 10.725 -3.719 1.00 0.00 O ATOM 66 CB THR A 5 -1.485 13.401 -1.788 1.00 0.00 C ATOM 67 OG1 THR A 5 -2.436 14.149 -1.044 1.00 0.00 O ATOM 68 CG2 THR A 5 -0.502 14.464 -2.273 1.00 0.00 C ATOM 0 H THR A 5 -3.519 12.210 -1.340 1.00 0.00 H new ATOM 0 HA THR A 5 -2.705 13.547 -3.603 1.00 0.00 H new ATOM 0 HB THR A 5 -0.953 12.608 -1.262 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.992 14.576 -0.282 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.043 14.871 -1.421 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.202 14.016 -2.974 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.049 15.265 -2.770 1.00 0.00 H new ATOM 76 N LEU A 6 -0.794 12.660 -4.728 1.00 0.00 N ATOM 77 CA LEU A 6 0.148 12.095 -5.741 1.00 0.00 C ATOM 78 C LEU A 6 1.405 11.431 -5.144 1.00 0.00 C ATOM 79 O LEU A 6 2.261 10.974 -5.878 1.00 0.00 O ATOM 80 CB LEU A 6 0.550 13.240 -6.721 1.00 0.00 C ATOM 81 CG LEU A 6 0.904 14.561 -5.989 1.00 0.00 C ATOM 82 CD1 LEU A 6 2.183 14.442 -5.128 1.00 0.00 C ATOM 83 CD2 LEU A 6 1.093 15.686 -7.028 1.00 0.00 C ATOM 0 H LEU A 6 -0.916 13.670 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.375 11.290 -6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.405 12.919 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.270 13.423 -7.415 1.00 0.00 H new ATOM 0 HG LEU A 6 0.078 14.789 -5.315 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.383 15.396 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.042 13.669 -4.372 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.027 14.177 -5.765 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.342 16.616 -6.516 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.901 15.420 -7.710 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.170 15.818 -7.593 1.00 0.00 H new ATOM 95 N ASN A 7 1.483 11.397 -3.833 1.00 0.00 N ATOM 96 CA ASN A 7 2.634 10.786 -3.124 1.00 0.00 C ATOM 97 C ASN A 7 2.765 9.285 -3.442 1.00 0.00 C ATOM 98 O ASN A 7 2.022 8.748 -4.241 1.00 0.00 O ATOM 99 CB ASN A 7 2.441 11.001 -1.601 1.00 0.00 C ATOM 100 CG ASN A 7 2.315 12.500 -1.284 1.00 0.00 C ATOM 101 OD1 ASN A 7 2.965 13.341 -1.873 1.00 0.00 O ATOM 102 ND2 ASN A 7 1.483 12.873 -0.351 1.00 0.00 N ATOM 0 H ASN A 7 0.769 11.782 -3.214 1.00 0.00 H new ATOM 0 HA ASN A 7 3.554 11.265 -3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 7 1.548 10.475 -1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.285 10.577 -1.057 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.383 13.862 -0.122 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.932 12.176 0.150 1.00 0.00 H new ATOM 109 N CYS A 8 3.710 8.652 -2.797 1.00 0.00 N ATOM 110 CA CYS A 8 3.937 7.186 -3.027 1.00 0.00 C ATOM 111 C CYS A 8 4.271 6.612 -1.635 1.00 0.00 C ATOM 112 O CYS A 8 4.565 7.353 -0.716 1.00 0.00 O ATOM 113 CB CYS A 8 5.115 7.040 -3.966 1.00 0.00 C ATOM 114 SG CYS A 8 4.808 7.047 -5.750 1.00 0.00 S ATOM 0 H CYS A 8 4.338 9.084 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 8 3.083 6.672 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.814 7.847 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.620 6.106 -3.721 1.00 0.00 H new ATOM 119 N ASP A 9 4.214 5.314 -1.525 1.00 0.00 N ATOM 120 CA ASP A 9 4.517 4.631 -0.229 1.00 0.00 C ATOM 121 C ASP A 9 5.597 3.535 -0.402 1.00 0.00 C ATOM 122 O ASP A 9 5.283 2.438 -0.823 1.00 0.00 O ATOM 123 CB ASP A 9 3.212 4.043 0.270 1.00 0.00 C ATOM 124 CG ASP A 9 3.361 3.571 1.722 1.00 0.00 C ATOM 125 OD1 ASP A 9 3.898 2.491 1.882 1.00 0.00 O ATOM 126 OD2 ASP A 9 2.932 4.318 2.586 1.00 0.00 O ATOM 0 H ASP A 9 3.967 4.685 -2.289 1.00 0.00 H new ATOM 0 HA ASP A 9 4.923 5.341 0.492 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.420 4.789 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.917 3.206 -0.363 1.00 0.00 H new ATOM 131 N PRO A 10 6.835 3.850 -0.074 1.00 0.00 N ATOM 132 CA PRO A 10 7.981 2.904 -0.241 1.00 0.00 C ATOM 133 C PRO A 10 7.781 1.580 0.512 1.00 0.00 C ATOM 134 O PRO A 10 8.426 0.597 0.202 1.00 0.00 O ATOM 135 CB PRO A 10 9.224 3.653 0.250 1.00 0.00 C ATOM 136 CG PRO A 10 8.787 5.075 0.637 1.00 0.00 C ATOM 137 CD PRO A 10 7.260 5.163 0.501 1.00 0.00 C ATOM 0 HA PRO A 10 8.078 2.610 -1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.666 3.142 1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.985 3.685 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.091 5.301 1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.269 5.809 -0.008 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.789 5.339 1.468 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.971 5.989 -0.149 1.00 0.00 H new ATOM 145 N ARG A 11 6.894 1.594 1.476 1.00 0.00 N ATOM 146 CA ARG A 11 6.619 0.356 2.275 1.00 0.00 C ATOM 147 C ARG A 11 5.789 -0.580 1.384 1.00 0.00 C ATOM 148 O ARG A 11 5.940 -1.785 1.430 1.00 0.00 O ATOM 149 CB ARG A 11 5.794 0.681 3.540 1.00 0.00 C ATOM 150 CG ARG A 11 6.335 1.939 4.261 1.00 0.00 C ATOM 151 CD ARG A 11 5.393 2.320 5.422 1.00 0.00 C ATOM 152 NE ARG A 11 4.037 2.634 4.859 1.00 0.00 N ATOM 153 CZ ARG A 11 3.015 1.815 4.959 1.00 0.00 C ATOM 154 NH1 ARG A 11 3.128 0.664 5.567 1.00 0.00 N ATOM 155 NH2 ARG A 11 1.882 2.183 4.429 1.00 0.00 N ATOM 0 H ARG A 11 6.346 2.411 1.746 1.00 0.00 H new ATOM 0 HA ARG A 11 7.561 -0.095 2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.751 0.838 3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.820 -0.170 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.338 1.748 4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.414 2.768 3.557 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.324 1.500 6.137 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.787 3.182 5.961 1.00 0.00 H new ATOM 0 HE ARG A 11 3.903 3.523 4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.021 0.388 5.974 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.323 0.042 5.634 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.809 3.083 3.955 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.068 1.571 4.489 1.00 0.00 H new ATOM 169 N ILE A 12 4.938 0.031 0.595 1.00 0.00 N ATOM 170 CA ILE A 12 4.055 -0.731 -0.334 1.00 0.00 C ATOM 171 C ILE A 12 4.806 -1.070 -1.621 1.00 0.00 C ATOM 172 O ILE A 12 5.619 -0.301 -2.098 1.00 0.00 O ATOM 173 CB ILE A 12 2.803 0.125 -0.638 1.00 0.00 C ATOM 174 CG1 ILE A 12 1.935 0.119 0.647 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.014 -0.469 -1.845 1.00 0.00 C ATOM 176 CD1 ILE A 12 0.740 1.040 0.493 1.00 0.00 C ATOM 0 H ILE A 12 4.819 1.043 0.558 1.00 0.00 H new ATOM 0 HA ILE A 12 3.750 -1.669 0.129 1.00 0.00 H new ATOM 0 HB ILE A 12 3.081 1.143 -0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.594 -0.895 0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.536 0.435 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.137 0.146 -2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.655 -0.484 -2.727 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.698 -1.485 -1.609 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.145 1.020 1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.086 2.057 0.307 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.129 0.706 -0.345 1.00 0.00 H new ATOM 188 N ALA A 13 4.485 -2.231 -2.126 1.00 0.00 N ATOM 189 CA ALA A 13 5.105 -2.740 -3.382 1.00 0.00 C ATOM 190 C ALA A 13 4.061 -2.599 -4.479 1.00 0.00 C ATOM 191 O ALA A 13 4.221 -1.860 -5.431 1.00 0.00 O ATOM 192 CB ALA A 13 5.474 -4.215 -3.220 1.00 0.00 C ATOM 0 H ALA A 13 3.801 -2.863 -1.709 1.00 0.00 H new ATOM 0 HA ALA A 13 6.010 -2.182 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.927 -4.580 -4.142 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.183 -4.325 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.576 -4.793 -3.003 1.00 0.00 H new ATOM 198 N TYR A 14 3.005 -3.338 -4.271 1.00 0.00 N ATOM 199 CA TYR A 14 1.861 -3.360 -5.223 1.00 0.00 C ATOM 200 C TYR A 14 0.613 -3.800 -4.475 1.00 0.00 C ATOM 201 O TYR A 14 0.665 -4.006 -3.279 1.00 0.00 O ATOM 202 CB TYR A 14 2.216 -4.344 -6.372 1.00 0.00 C ATOM 203 CG TYR A 14 2.818 -5.635 -5.796 1.00 0.00 C ATOM 204 CD1 TYR A 14 2.026 -6.598 -5.212 1.00 0.00 C ATOM 205 CD2 TYR A 14 4.183 -5.836 -5.851 1.00 0.00 C ATOM 206 CE1 TYR A 14 2.593 -7.741 -4.689 1.00 0.00 C ATOM 207 CE2 TYR A 14 4.747 -6.976 -5.328 1.00 0.00 C ATOM 208 CZ TYR A 14 3.957 -7.939 -4.742 1.00 0.00 C ATOM 209 OH TYR A 14 4.524 -9.081 -4.213 1.00 0.00 O ATOM 0 H TYR A 14 2.886 -3.943 -3.458 1.00 0.00 H new ATOM 0 HA TYR A 14 1.670 -2.375 -5.649 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.322 -4.577 -6.950 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.925 -3.876 -7.055 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.956 -6.458 -5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.815 -5.090 -6.310 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.962 -8.489 -4.233 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.817 -7.117 -5.377 1.00 0.00 H new ATOM 0 HH TYR A 14 4.824 -8.903 -3.297 1.00 0.00 H new ATOM 219 N GLY A 15 -0.469 -3.931 -5.195 1.00 0.00 N ATOM 220 CA GLY A 15 -1.740 -4.359 -4.551 1.00 0.00 C ATOM 221 C GLY A 15 -2.680 -5.015 -5.548 1.00 0.00 C ATOM 222 O GLY A 15 -2.617 -4.759 -6.735 1.00 0.00 O ATOM 0 H GLY A 15 -0.526 -3.760 -6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.522 -5.057 -3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.230 -3.495 -4.102 1.00 0.00 H new ATOM 226 N VAL A 16 -3.529 -5.848 -5.006 1.00 0.00 N ATOM 227 CA VAL A 16 -4.531 -6.584 -5.841 1.00 0.00 C ATOM 228 C VAL A 16 -5.883 -6.344 -5.166 1.00 0.00 C ATOM 229 O VAL A 16 -5.996 -6.481 -3.961 1.00 0.00 O ATOM 230 CB VAL A 16 -4.183 -8.105 -5.865 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.361 -8.936 -6.435 1.00 0.00 C ATOM 232 CG2 VAL A 16 -2.928 -8.342 -6.728 1.00 0.00 C ATOM 0 H VAL A 16 -3.573 -6.054 -4.008 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.540 -6.241 -6.875 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.993 -8.425 -4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.092 -9.992 -6.441 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.244 -8.790 -5.813 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.576 -8.611 -7.453 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.691 -9.406 -6.740 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.116 -8.000 -7.746 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.088 -7.788 -6.309 1.00 0.00 H new ATOM 242 N CYS A 17 -6.860 -5.994 -5.964 1.00 0.00 N ATOM 243 CA CYS A 17 -8.222 -5.730 -5.412 1.00 0.00 C ATOM 244 C CYS A 17 -9.153 -6.928 -5.708 1.00 0.00 C ATOM 245 O CYS A 17 -9.055 -7.514 -6.771 1.00 0.00 O ATOM 246 CB CYS A 17 -8.760 -4.438 -6.060 1.00 0.00 C ATOM 247 SG CYS A 17 -9.756 -3.367 -4.996 1.00 0.00 S ATOM 0 H CYS A 17 -6.773 -5.880 -6.974 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.179 -5.604 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.912 -3.861 -6.430 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.360 -4.714 -6.927 1.00 0.00 H new ATOM 252 N PRO A 18 -10.025 -7.264 -4.776 1.00 0.00 N ATOM 253 CA PRO A 18 -10.893 -8.476 -4.877 1.00 0.00 C ATOM 254 C PRO A 18 -11.749 -8.486 -6.152 1.00 0.00 C ATOM 255 O PRO A 18 -12.366 -7.497 -6.497 1.00 0.00 O ATOM 256 CB PRO A 18 -11.762 -8.483 -3.616 1.00 0.00 C ATOM 257 CG PRO A 18 -11.426 -7.217 -2.812 1.00 0.00 C ATOM 258 CD PRO A 18 -10.264 -6.500 -3.512 1.00 0.00 C ATOM 0 HA PRO A 18 -10.281 -9.376 -4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.819 -8.499 -3.880 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -11.568 -9.376 -3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.296 -6.563 -2.752 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.152 -7.477 -1.790 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.515 -5.461 -3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.373 -6.492 -2.884 1.00 0.00 H new ATOM 266 N ARG A 19 -11.742 -9.625 -6.801 1.00 0.00 N ATOM 267 CA ARG A 19 -12.513 -9.846 -8.067 1.00 0.00 C ATOM 268 C ARG A 19 -12.233 -8.766 -9.131 1.00 0.00 C ATOM 269 O ARG A 19 -13.087 -8.420 -9.925 1.00 0.00 O ATOM 270 CB ARG A 19 -14.031 -9.895 -7.690 1.00 0.00 C ATOM 271 CG ARG A 19 -14.480 -11.355 -7.435 1.00 0.00 C ATOM 272 CD ARG A 19 -13.658 -11.999 -6.286 1.00 0.00 C ATOM 273 NE ARG A 19 -13.745 -11.134 -5.065 1.00 0.00 N ATOM 274 CZ ARG A 19 -14.802 -11.128 -4.291 1.00 0.00 C ATOM 275 NH1 ARG A 19 -15.832 -11.886 -4.562 1.00 0.00 N ATOM 276 NH2 ARG A 19 -14.792 -10.347 -3.247 1.00 0.00 N ATOM 0 H ARG A 19 -11.213 -10.441 -6.493 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.198 -10.785 -8.522 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -14.210 -9.292 -6.800 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -14.626 -9.461 -8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -15.540 -11.374 -7.183 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.358 -11.941 -8.346 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.039 -12.996 -6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.618 -12.115 -6.589 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.957 -10.531 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.818 -12.491 -5.383 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -16.649 -11.873 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.977 -9.765 -3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.599 -10.318 -2.624 1.00 0.00 H new ATOM 290 N SER A 20 -11.023 -8.273 -9.103 1.00 0.00 N ATOM 291 CA SER A 20 -10.597 -7.217 -10.074 1.00 0.00 C ATOM 292 C SER A 20 -9.201 -7.572 -10.598 1.00 0.00 C ATOM 293 O SER A 20 -8.270 -6.791 -10.545 1.00 0.00 O ATOM 294 CB SER A 20 -10.585 -5.860 -9.344 1.00 0.00 C ATOM 295 OG SER A 20 -11.925 -5.681 -8.906 1.00 0.00 O ATOM 0 H SER A 20 -10.302 -8.559 -8.441 1.00 0.00 H new ATOM 0 HA SER A 20 -11.283 -7.156 -10.919 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.890 -5.867 -8.504 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.273 -5.054 -10.009 1.00 0.00 H new ATOM 0 HG SER A 20 -12.077 -6.207 -8.093 1.00 0.00 H new ATOM 301 N GLU A 21 -9.145 -8.781 -11.097 1.00 0.00 N ATOM 302 CA GLU A 21 -7.918 -9.396 -11.682 1.00 0.00 C ATOM 303 C GLU A 21 -6.624 -8.967 -10.955 1.00 0.00 C ATOM 304 O GLU A 21 -6.395 -9.389 -9.839 1.00 0.00 O ATOM 305 CB GLU A 21 -7.884 -9.013 -13.201 1.00 0.00 C ATOM 306 CG GLU A 21 -9.118 -9.575 -13.965 1.00 0.00 C ATOM 307 CD GLU A 21 -10.431 -8.920 -13.482 1.00 0.00 C ATOM 308 OE1 GLU A 21 -10.561 -7.728 -13.708 1.00 0.00 O ATOM 309 OE2 GLU A 21 -11.230 -9.644 -12.910 1.00 0.00 O ATOM 0 H GLU A 21 -9.954 -9.402 -11.122 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.961 -10.478 -11.558 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.857 -7.928 -13.302 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.970 -9.398 -13.653 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.995 -9.401 -15.034 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.175 -10.654 -13.822 1.00 0.00 H new ATOM 316 N GLU A 22 -5.841 -8.145 -11.611 1.00 0.00 N ATOM 317 CA GLU A 22 -4.544 -7.622 -11.070 1.00 0.00 C ATOM 318 C GLU A 22 -3.552 -8.696 -10.596 1.00 0.00 C ATOM 319 O GLU A 22 -3.803 -9.426 -9.657 1.00 0.00 O ATOM 320 CB GLU A 22 -4.816 -6.650 -9.879 1.00 0.00 C ATOM 321 CG GLU A 22 -3.891 -5.410 -9.993 1.00 0.00 C ATOM 322 CD GLU A 22 -2.407 -5.849 -10.033 1.00 0.00 C ATOM 323 OE1 GLU A 22 -1.910 -6.236 -8.987 1.00 0.00 O ATOM 324 OE2 GLU A 22 -1.844 -5.777 -11.113 1.00 0.00 O ATOM 0 H GLU A 22 -6.060 -7.799 -12.545 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.076 -7.117 -11.915 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.860 -6.338 -9.883 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.640 -7.161 -8.933 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.135 -4.847 -10.894 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.058 -4.744 -9.146 1.00 0.00 H new ATOM 331 N LYS A 23 -2.439 -8.746 -11.282 1.00 0.00 N ATOM 332 CA LYS A 23 -1.371 -9.724 -10.956 1.00 0.00 C ATOM 333 C LYS A 23 -0.295 -9.002 -10.136 1.00 0.00 C ATOM 334 O LYS A 23 0.131 -7.917 -10.485 1.00 0.00 O ATOM 335 CB LYS A 23 -0.781 -10.278 -12.271 1.00 0.00 C ATOM 336 CG LYS A 23 0.422 -11.231 -11.998 1.00 0.00 C ATOM 337 CD LYS A 23 0.030 -12.461 -11.135 1.00 0.00 C ATOM 338 CE LYS A 23 -1.027 -13.324 -11.850 1.00 0.00 C ATOM 339 NZ LYS A 23 -1.340 -14.522 -11.021 1.00 0.00 N ATOM 0 H LYS A 23 -2.226 -8.135 -12.070 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.765 -10.558 -10.376 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.554 -10.814 -12.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.456 -9.451 -12.902 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.831 -11.575 -12.948 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.213 -10.676 -11.493 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.916 -13.062 -10.929 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.359 -12.126 -10.174 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.932 -12.741 -12.020 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.658 -13.633 -12.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.054 -15.103 -11.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.475 -15.082 -10.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.710 -14.218 -10.098 1.00 0.00 H new ATOM 353 N LYS A 24 0.107 -9.639 -9.067 1.00 0.00 N ATOM 354 CA LYS A 24 1.153 -9.059 -8.169 1.00 0.00 C ATOM 355 C LYS A 24 2.532 -9.393 -8.770 1.00 0.00 C ATOM 356 O LYS A 24 3.159 -10.367 -8.399 1.00 0.00 O ATOM 357 CB LYS A 24 1.025 -9.669 -6.726 1.00 0.00 C ATOM 358 CG LYS A 24 0.174 -10.968 -6.691 1.00 0.00 C ATOM 359 CD LYS A 24 0.208 -11.620 -5.283 1.00 0.00 C ATOM 360 CE LYS A 24 -0.383 -10.690 -4.199 1.00 0.00 C ATOM 361 NZ LYS A 24 -1.796 -10.339 -4.518 1.00 0.00 N ATOM 0 H LYS A 24 -0.249 -10.549 -8.773 1.00 0.00 H new ATOM 0 HA LYS A 24 1.029 -7.979 -8.090 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.021 -9.883 -6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.577 -8.929 -6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.856 -10.739 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.551 -11.674 -7.431 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.352 -12.555 -5.303 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.237 -11.870 -5.024 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.336 -11.181 -3.227 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.215 -9.782 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.905 -9.305 -4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.044 -10.716 -5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.426 -10.751 -3.801 1.00 0.00 H new ATOM 375 N ASN A 25 2.956 -8.565 -9.694 1.00 0.00 N ATOM 376 CA ASN A 25 4.279 -8.768 -10.366 1.00 0.00 C ATOM 377 C ASN A 25 4.834 -7.438 -10.910 1.00 0.00 C ATOM 378 O ASN A 25 5.727 -7.423 -11.737 1.00 0.00 O ATOM 379 CB ASN A 25 4.092 -9.787 -11.522 1.00 0.00 C ATOM 380 CG ASN A 25 4.630 -11.156 -11.094 1.00 0.00 C ATOM 381 OD1 ASN A 25 5.814 -11.424 -11.160 1.00 0.00 O ATOM 382 ND2 ASN A 25 3.790 -12.050 -10.650 1.00 0.00 N ATOM 0 H ASN A 25 2.436 -7.748 -10.015 1.00 0.00 H new ATOM 0 HA ASN A 25 4.998 -9.150 -9.641 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.037 -9.866 -11.784 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.616 -9.442 -12.413 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.128 -12.968 -10.361 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.795 -11.831 -10.592 1.00 0.00 H new ATOM 389 N ASP A 26 4.281 -6.359 -10.419 1.00 0.00 N ATOM 390 CA ASP A 26 4.708 -4.992 -10.848 1.00 0.00 C ATOM 391 C ASP A 26 4.614 -4.089 -9.615 1.00 0.00 C ATOM 392 O ASP A 26 3.532 -3.706 -9.213 1.00 0.00 O ATOM 393 CB ASP A 26 3.763 -4.521 -11.992 1.00 0.00 C ATOM 394 CG ASP A 26 3.715 -2.980 -12.116 1.00 0.00 C ATOM 395 OD1 ASP A 26 4.782 -2.387 -12.147 1.00 0.00 O ATOM 396 OD2 ASP A 26 2.603 -2.481 -12.174 1.00 0.00 O ATOM 0 H ASP A 26 3.535 -6.368 -9.723 1.00 0.00 H new ATOM 0 HA ASP A 26 5.728 -4.968 -11.230 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.098 -4.949 -12.937 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.758 -4.900 -11.809 1.00 0.00 H new ATOM 401 N ARG A 27 5.760 -3.779 -9.065 1.00 0.00 N ATOM 402 CA ARG A 27 5.836 -2.912 -7.859 1.00 0.00 C ATOM 403 C ARG A 27 5.659 -1.431 -8.218 1.00 0.00 C ATOM 404 O ARG A 27 6.598 -0.694 -8.449 1.00 0.00 O ATOM 405 CB ARG A 27 7.207 -3.203 -7.173 1.00 0.00 C ATOM 406 CG ARG A 27 7.577 -2.129 -6.109 1.00 0.00 C ATOM 407 CD ARG A 27 8.623 -2.682 -5.123 1.00 0.00 C ATOM 408 NE ARG A 27 9.779 -3.237 -5.895 1.00 0.00 N ATOM 409 CZ ARG A 27 10.738 -3.906 -5.304 1.00 0.00 C ATOM 410 NH1 ARG A 27 10.714 -4.104 -4.013 1.00 0.00 N ATOM 411 NH2 ARG A 27 11.710 -4.365 -6.041 1.00 0.00 N ATOM 0 H ARG A 27 6.664 -4.100 -9.412 1.00 0.00 H new ATOM 0 HA ARG A 27 5.023 -3.136 -7.168 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.172 -4.184 -6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.989 -3.244 -7.932 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.969 -1.240 -6.603 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.683 -1.824 -5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.963 -1.892 -4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.179 -3.459 -4.500 1.00 0.00 H new ATOM 0 HE ARG A 27 9.821 -3.091 -6.904 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.943 -3.736 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.466 -4.626 -3.563 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.709 -4.199 -7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.472 -4.890 -5.611 1.00 0.00 H new ATOM 425 N ILE A 28 4.404 -1.068 -8.256 1.00 0.00 N ATOM 426 CA ILE A 28 3.985 0.318 -8.574 1.00 0.00 C ATOM 427 C ILE A 28 4.403 1.250 -7.412 1.00 0.00 C ATOM 428 O ILE A 28 4.912 0.813 -6.396 1.00 0.00 O ATOM 429 CB ILE A 28 2.426 0.384 -8.764 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.810 -0.941 -9.313 1.00 0.00 C ATOM 431 CG2 ILE A 28 2.087 1.460 -9.792 1.00 0.00 C ATOM 432 CD1 ILE A 28 1.349 -1.835 -8.162 1.00 0.00 C ATOM 0 H ILE A 28 3.628 -1.704 -8.072 1.00 0.00 H new ATOM 0 HA ILE A 28 4.466 0.636 -9.499 1.00 0.00 H new ATOM 0 HB ILE A 28 2.016 0.587 -7.775 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.967 -0.714 -9.965 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.548 -1.468 -9.918 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.006 1.508 -9.926 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.452 2.425 -9.442 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.560 1.216 -10.743 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.922 -2.754 -8.564 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.200 -2.078 -7.526 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.595 -1.312 -7.574 1.00 0.00 H new ATOM 444 N CYS A 29 4.161 2.514 -7.623 1.00 0.00 N ATOM 445 CA CYS A 29 4.483 3.595 -6.640 1.00 0.00 C ATOM 446 C CYS A 29 3.118 4.235 -6.326 1.00 0.00 C ATOM 447 O CYS A 29 2.535 4.880 -7.178 1.00 0.00 O ATOM 448 CB CYS A 29 5.454 4.536 -7.357 1.00 0.00 C ATOM 449 SG CYS A 29 6.285 5.918 -6.535 1.00 0.00 S ATOM 0 H CYS A 29 3.731 2.860 -8.481 1.00 0.00 H new ATOM 0 HA CYS A 29 4.955 3.284 -5.708 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.241 3.908 -7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.906 4.962 -8.198 1.00 0.00 H new ATOM 454 N THR A 30 2.645 4.041 -5.119 1.00 0.00 N ATOM 455 CA THR A 30 1.319 4.610 -4.707 1.00 0.00 C ATOM 456 C THR A 30 1.195 4.659 -3.173 1.00 0.00 C ATOM 457 O THR A 30 2.029 4.121 -2.473 1.00 0.00 O ATOM 458 CB THR A 30 0.213 3.714 -5.352 1.00 0.00 C ATOM 459 OG1 THR A 30 -1.034 4.212 -4.887 1.00 0.00 O ATOM 460 CG2 THR A 30 0.276 2.251 -4.856 1.00 0.00 C ATOM 0 H THR A 30 3.124 3.508 -4.393 1.00 0.00 H new ATOM 0 HA THR A 30 1.212 5.638 -5.052 1.00 0.00 H new ATOM 0 HB THR A 30 0.345 3.737 -6.434 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.762 3.679 -5.269 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.513 1.670 -5.334 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.246 1.822 -5.109 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.140 2.227 -3.775 1.00 0.00 H new ATOM 468 N ASN A 31 0.149 5.304 -2.711 1.00 0.00 N ATOM 469 CA ASN A 31 -0.108 5.440 -1.240 1.00 0.00 C ATOM 470 C ASN A 31 -1.145 4.433 -0.735 1.00 0.00 C ATOM 471 O ASN A 31 -1.813 3.772 -1.509 1.00 0.00 O ATOM 472 CB ASN A 31 -0.619 6.856 -0.938 1.00 0.00 C ATOM 473 CG ASN A 31 0.370 7.891 -1.435 1.00 0.00 C ATOM 474 OD1 ASN A 31 1.549 7.845 -1.149 1.00 0.00 O ATOM 475 ND2 ASN A 31 -0.086 8.849 -2.184 1.00 0.00 N ATOM 0 H ASN A 31 -0.551 5.751 -3.303 1.00 0.00 H new ATOM 0 HA ASN A 31 0.835 5.245 -0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.587 7.010 -1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.770 6.974 0.135 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.547 9.567 -2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.077 8.883 -2.421 1.00 0.00 H new ATOM 482 N CYS A 32 -1.232 4.362 0.571 1.00 0.00 N ATOM 483 CA CYS A 32 -2.196 3.436 1.242 1.00 0.00 C ATOM 484 C CYS A 32 -3.611 3.889 0.865 1.00 0.00 C ATOM 485 O CYS A 32 -4.429 3.106 0.425 1.00 0.00 O ATOM 486 CB CYS A 32 -2.019 3.522 2.765 1.00 0.00 C ATOM 487 SG CYS A 32 -3.038 2.419 3.775 1.00 0.00 S ATOM 0 H CYS A 32 -0.665 4.917 1.211 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.023 2.407 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.973 3.322 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.223 4.548 3.072 1.00 0.00 H new ATOM 492 N CYS A 33 -3.832 5.164 1.060 1.00 0.00 N ATOM 493 CA CYS A 33 -5.147 5.786 0.750 1.00 0.00 C ATOM 494 C CYS A 33 -5.387 5.979 -0.752 1.00 0.00 C ATOM 495 O CYS A 33 -6.525 5.978 -1.183 1.00 0.00 O ATOM 496 CB CYS A 33 -5.206 7.122 1.481 1.00 0.00 C ATOM 497 SG CYS A 33 -6.470 8.297 0.942 1.00 0.00 S ATOM 0 H CYS A 33 -3.137 5.812 1.430 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.938 5.115 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.360 6.922 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.233 7.604 1.386 1.00 0.00 H new ATOM 502 N ALA A 34 -4.323 6.140 -1.504 1.00 0.00 N ATOM 503 CA ALA A 34 -4.465 6.331 -2.986 1.00 0.00 C ATOM 504 C ALA A 34 -5.213 5.129 -3.577 1.00 0.00 C ATOM 505 O ALA A 34 -5.997 5.269 -4.495 1.00 0.00 O ATOM 506 CB ALA A 34 -3.075 6.445 -3.617 1.00 0.00 C ATOM 0 H ALA A 34 -3.364 6.148 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.026 7.242 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.174 6.584 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.550 7.298 -3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.510 5.534 -3.419 1.00 0.00 H new ATOM 512 N GLY A 35 -4.923 3.985 -3.006 1.00 0.00 N ATOM 513 CA GLY A 35 -5.545 2.703 -3.432 1.00 0.00 C ATOM 514 C GLY A 35 -7.079 2.773 -3.373 1.00 0.00 C ATOM 515 O GLY A 35 -7.615 3.623 -2.688 1.00 0.00 O ATOM 0 H GLY A 35 -4.259 3.890 -2.238 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.230 2.464 -4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.192 1.895 -2.791 1.00 0.00 H new ATOM 519 N THR A 36 -7.745 1.890 -4.080 1.00 0.00 N ATOM 520 CA THR A 36 -9.244 1.910 -4.068 1.00 0.00 C ATOM 521 C THR A 36 -9.792 1.093 -2.886 1.00 0.00 C ATOM 522 O THR A 36 -9.061 0.439 -2.174 1.00 0.00 O ATOM 523 CB THR A 36 -9.812 1.310 -5.369 1.00 0.00 C ATOM 524 OG1 THR A 36 -8.867 1.584 -6.395 1.00 0.00 O ATOM 525 CG2 THR A 36 -11.061 2.083 -5.846 1.00 0.00 C ATOM 0 H THR A 36 -7.322 1.164 -4.659 1.00 0.00 H new ATOM 0 HA THR A 36 -9.551 2.952 -3.975 1.00 0.00 H new ATOM 0 HB THR A 36 -10.030 0.258 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.190 1.216 -7.244 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.437 1.635 -6.766 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.833 2.037 -5.078 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.796 3.124 -6.032 1.00 0.00 H new ATOM 533 N LYS A 37 -11.088 1.155 -2.734 1.00 0.00 N ATOM 534 CA LYS A 37 -11.785 0.425 -1.628 1.00 0.00 C ATOM 535 C LYS A 37 -11.676 -1.102 -1.770 1.00 0.00 C ATOM 536 O LYS A 37 -11.743 -1.639 -2.860 1.00 0.00 O ATOM 537 CB LYS A 37 -13.274 0.910 -1.632 1.00 0.00 C ATOM 538 CG LYS A 37 -14.276 -0.192 -1.198 1.00 0.00 C ATOM 539 CD LYS A 37 -15.699 0.400 -1.162 1.00 0.00 C ATOM 540 CE LYS A 37 -16.691 -0.686 -0.718 1.00 0.00 C ATOM 541 NZ LYS A 37 -18.069 -0.121 -0.670 1.00 0.00 N ATOM 0 H LYS A 37 -11.708 1.691 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.310 0.650 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.373 1.765 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.534 1.255 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.236 -1.031 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.006 -0.579 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.736 1.245 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.973 0.778 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.657 -1.528 -1.410 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.410 -1.069 0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -18.737 -0.859 -0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -18.097 0.668 0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -18.336 0.223 -1.614 1.00 0.00 H new ATOM 555 N GLY A 38 -11.508 -1.739 -0.637 1.00 0.00 N ATOM 556 CA GLY A 38 -11.384 -3.228 -0.575 1.00 0.00 C ATOM 557 C GLY A 38 -10.038 -3.766 -1.077 1.00 0.00 C ATOM 558 O GLY A 38 -9.705 -4.903 -0.805 1.00 0.00 O ATOM 0 H GLY A 38 -11.450 -1.276 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.531 -3.551 0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.184 -3.673 -1.166 1.00 0.00 H new ATOM 562 N CYS A 39 -9.304 -2.948 -1.790 1.00 0.00 N ATOM 563 CA CYS A 39 -7.983 -3.382 -2.323 1.00 0.00 C ATOM 564 C CYS A 39 -6.965 -3.613 -1.203 1.00 0.00 C ATOM 565 O CYS A 39 -7.079 -3.049 -0.136 1.00 0.00 O ATOM 566 CB CYS A 39 -7.479 -2.309 -3.275 1.00 0.00 C ATOM 567 SG CYS A 39 -8.548 -1.787 -4.639 1.00 0.00 S ATOM 0 H CYS A 39 -9.569 -1.991 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.106 -4.332 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.244 -1.425 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.542 -2.663 -3.706 1.00 0.00 H new ATOM 572 N LYS A 40 -5.997 -4.442 -1.488 1.00 0.00 N ATOM 573 CA LYS A 40 -4.930 -4.767 -0.491 1.00 0.00 C ATOM 574 C LYS A 40 -3.563 -4.590 -1.140 1.00 0.00 C ATOM 575 O LYS A 40 -3.249 -5.242 -2.119 1.00 0.00 O ATOM 576 CB LYS A 40 -5.122 -6.222 -0.013 1.00 0.00 C ATOM 577 CG LYS A 40 -6.453 -6.316 0.779 1.00 0.00 C ATOM 578 CD LYS A 40 -6.763 -7.761 1.257 1.00 0.00 C ATOM 579 CE LYS A 40 -5.742 -8.272 2.305 1.00 0.00 C ATOM 580 NZ LYS A 40 -4.434 -8.597 1.669 1.00 0.00 N ATOM 0 H LYS A 40 -5.897 -4.917 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.995 -4.099 0.368 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.142 -6.900 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.286 -6.526 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.405 -5.654 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.271 -5.962 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.765 -7.791 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.764 -8.432 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.597 -7.514 3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.138 -9.158 2.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.131 -9.547 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.536 -8.572 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.722 -7.899 1.964 1.00 0.00 H new ATOM 594 N TYR A 41 -2.803 -3.695 -0.556 1.00 0.00 N ATOM 595 CA TYR A 41 -1.440 -3.374 -1.032 1.00 0.00 C ATOM 596 C TYR A 41 -0.404 -4.030 -0.119 1.00 0.00 C ATOM 597 O TYR A 41 -0.353 -3.768 1.064 1.00 0.00 O ATOM 598 CB TYR A 41 -1.315 -1.857 -1.030 1.00 0.00 C ATOM 599 CG TYR A 41 -2.190 -1.292 -2.157 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.541 -1.080 -1.958 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.638 -0.996 -3.389 1.00 0.00 C ATOM 602 CE1 TYR A 41 -4.324 -0.583 -2.977 1.00 0.00 C ATOM 603 CE2 TYR A 41 -2.424 -0.498 -4.405 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.773 -0.289 -4.205 1.00 0.00 C ATOM 605 OH TYR A 41 -4.563 0.206 -5.222 1.00 0.00 O ATOM 0 H TYR A 41 -3.093 -3.159 0.262 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.263 -3.757 -2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.630 -1.453 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.275 -1.563 -1.175 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.985 -1.305 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.583 -1.156 -3.556 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.379 -0.422 -2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.982 -0.270 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.013 0.359 -6.019 1.00 0.00 H new ATOM 615 N PHE A 42 0.392 -4.875 -0.710 1.00 0.00 N ATOM 616 CA PHE A 42 1.463 -5.613 0.009 1.00 0.00 C ATOM 617 C PHE A 42 2.833 -5.238 -0.510 1.00 0.00 C ATOM 618 O PHE A 42 2.970 -4.590 -1.529 1.00 0.00 O ATOM 619 CB PHE A 42 1.276 -7.125 -0.184 1.00 0.00 C ATOM 620 CG PHE A 42 0.047 -7.418 -1.042 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.078 -7.245 -2.410 1.00 0.00 C ATOM 622 CD2 PHE A 42 -1.100 -7.856 -0.430 1.00 0.00 C ATOM 623 CE1 PHE A 42 -1.048 -7.515 -3.160 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.225 -8.128 -1.170 1.00 0.00 C ATOM 625 CZ PHE A 42 -2.198 -7.957 -2.535 1.00 0.00 C ATOM 0 H PHE A 42 0.339 -5.092 -1.705 1.00 0.00 H new ATOM 0 HA PHE A 42 1.393 -5.347 1.064 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.163 -7.548 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.170 -7.609 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.980 -6.899 -2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.119 -7.988 0.642 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.031 -7.381 -4.232 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.125 -8.474 -0.683 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.080 -8.169 -3.121 1.00 0.00 H new ATOM 635 N SER A 43 3.790 -5.690 0.259 1.00 0.00 N ATOM 636 CA SER A 43 5.228 -5.459 -0.046 1.00 0.00 C ATOM 637 C SER A 43 5.655 -6.450 -1.128 1.00 0.00 C ATOM 638 O SER A 43 4.897 -7.271 -1.611 1.00 0.00 O ATOM 639 CB SER A 43 6.072 -5.679 1.232 1.00 0.00 C ATOM 640 OG SER A 43 7.448 -5.519 0.921 1.00 0.00 O ATOM 0 H SER A 43 3.625 -6.226 1.111 1.00 0.00 H new ATOM 0 HA SER A 43 5.381 -4.438 -0.395 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.777 -4.967 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.892 -6.676 1.633 1.00 0.00 H new ATOM 0 HG SER A 43 7.954 -6.279 1.276 1.00 0.00 H new ATOM 646 N ASP A 44 6.903 -6.299 -1.449 1.00 0.00 N ATOM 647 CA ASP A 44 7.563 -7.147 -2.486 1.00 0.00 C ATOM 648 C ASP A 44 7.844 -8.536 -1.904 1.00 0.00 C ATOM 649 O ASP A 44 8.019 -9.494 -2.632 1.00 0.00 O ATOM 650 CB ASP A 44 8.876 -6.458 -2.920 1.00 0.00 C ATOM 651 CG ASP A 44 9.021 -6.519 -4.452 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.197 -5.904 -5.109 1.00 0.00 O ATOM 653 OD2 ASP A 44 9.953 -7.178 -4.884 1.00 0.00 O ATOM 0 H ASP A 44 7.517 -5.603 -1.025 1.00 0.00 H new ATOM 0 HA ASP A 44 6.915 -7.264 -3.355 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.879 -5.420 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.727 -6.947 -2.446 1.00 0.00 H new ATOM 658 N ASP A 45 7.873 -8.581 -0.597 1.00 0.00 N ATOM 659 CA ASP A 45 8.130 -9.852 0.141 1.00 0.00 C ATOM 660 C ASP A 45 6.863 -10.723 0.181 1.00 0.00 C ATOM 661 O ASP A 45 6.902 -11.844 0.652 1.00 0.00 O ATOM 662 CB ASP A 45 8.570 -9.507 1.555 1.00 0.00 C ATOM 663 CG ASP A 45 9.807 -8.591 1.503 1.00 0.00 C ATOM 664 OD1 ASP A 45 9.591 -7.392 1.417 1.00 0.00 O ATOM 665 OD2 ASP A 45 10.895 -9.141 1.549 1.00 0.00 O ATOM 0 H ASP A 45 7.726 -7.769 0.003 1.00 0.00 H new ATOM 0 HA ASP A 45 8.910 -10.418 -0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.759 -9.010 2.088 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.803 -10.418 2.107 1.00 0.00 H new ATOM 670 N GLY A 46 5.777 -10.178 -0.315 1.00 0.00 N ATOM 671 CA GLY A 46 4.487 -10.904 -0.340 1.00 0.00 C ATOM 672 C GLY A 46 3.930 -10.931 1.081 1.00 0.00 C ATOM 673 O GLY A 46 3.745 -11.981 1.664 1.00 0.00 O ATOM 0 H GLY A 46 5.740 -9.238 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.786 -10.412 -1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.628 -11.919 -0.713 1.00 0.00 H new ATOM 677 N THR A 47 3.685 -9.745 1.579 1.00 0.00 N ATOM 678 CA THR A 47 3.144 -9.547 2.940 1.00 0.00 C ATOM 679 C THR A 47 2.381 -8.216 2.969 1.00 0.00 C ATOM 680 O THR A 47 2.944 -7.174 2.703 1.00 0.00 O ATOM 681 CB THR A 47 4.315 -9.516 3.930 1.00 0.00 C ATOM 682 OG1 THR A 47 4.905 -10.807 3.868 1.00 0.00 O ATOM 683 CG2 THR A 47 3.841 -9.374 5.390 1.00 0.00 C ATOM 0 H THR A 47 3.848 -8.877 1.069 1.00 0.00 H new ATOM 0 HA THR A 47 2.466 -10.355 3.215 1.00 0.00 H new ATOM 0 HB THR A 47 4.968 -8.682 3.673 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.667 -10.848 4.483 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.706 -9.357 6.053 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.280 -8.446 5.502 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.202 -10.218 5.649 1.00 0.00 H new ATOM 691 N PHE A 48 1.116 -8.315 3.296 1.00 0.00 N ATOM 692 CA PHE A 48 0.211 -7.126 3.376 1.00 0.00 C ATOM 693 C PHE A 48 0.812 -5.939 4.150 1.00 0.00 C ATOM 694 O PHE A 48 1.196 -6.067 5.296 1.00 0.00 O ATOM 695 CB PHE A 48 -1.101 -7.589 4.034 1.00 0.00 C ATOM 696 CG PHE A 48 -2.056 -6.398 4.208 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.796 -5.922 3.143 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.179 -5.790 5.443 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.649 -4.853 3.314 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.029 -4.721 5.615 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.764 -4.252 4.551 1.00 0.00 C ATOM 0 H PHE A 48 0.659 -9.200 3.518 1.00 0.00 H new ATOM 0 HA PHE A 48 0.046 -6.752 2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.573 -8.356 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.891 -8.041 5.003 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.706 -6.389 2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.603 -6.157 6.280 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.228 -4.485 2.480 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.119 -4.251 6.583 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.431 -3.413 4.684 1.00 0.00 H new ATOM 711 N VAL A 49 0.865 -4.821 3.469 1.00 0.00 N ATOM 712 CA VAL A 49 1.415 -3.556 4.052 1.00 0.00 C ATOM 713 C VAL A 49 0.298 -2.566 4.429 1.00 0.00 C ATOM 714 O VAL A 49 0.326 -2.009 5.510 1.00 0.00 O ATOM 715 CB VAL A 49 2.360 -2.912 3.011 1.00 0.00 C ATOM 716 CG1 VAL A 49 2.913 -1.564 3.523 1.00 0.00 C ATOM 717 CG2 VAL A 49 3.547 -3.848 2.760 1.00 0.00 C ATOM 0 H VAL A 49 0.541 -4.730 2.506 1.00 0.00 H new ATOM 0 HA VAL A 49 1.955 -3.797 4.968 1.00 0.00 H new ATOM 0 HB VAL A 49 1.792 -2.744 2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.574 -1.133 2.771 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.086 -0.880 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.470 -1.726 4.446 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.216 -3.398 2.027 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.087 -4.009 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.183 -4.803 2.382 1.00 0.00 H new ATOM 727 N CYS A 50 -0.648 -2.371 3.543 1.00 0.00 N ATOM 728 CA CYS A 50 -1.770 -1.424 3.812 1.00 0.00 C ATOM 729 C CYS A 50 -2.910 -1.767 2.860 1.00 0.00 C ATOM 730 O CYS A 50 -2.694 -2.480 1.903 1.00 0.00 O ATOM 731 CB CYS A 50 -1.270 -0.012 3.574 1.00 0.00 C ATOM 732 SG CYS A 50 -1.684 1.288 4.759 1.00 0.00 S ATOM 0 H CYS A 50 -0.689 -2.834 2.635 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.126 -1.500 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.183 -0.057 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.639 0.305 2.599 1.00 0.00 H new ATOM 737 N GLU A 51 -4.080 -1.258 3.139 1.00 0.00 N ATOM 738 CA GLU A 51 -5.265 -1.534 2.269 1.00 0.00 C ATOM 739 C GLU A 51 -5.840 -0.256 1.667 1.00 0.00 C ATOM 740 O GLU A 51 -6.007 0.744 2.340 1.00 0.00 O ATOM 741 CB GLU A 51 -6.331 -2.288 3.131 1.00 0.00 C ATOM 742 CG GLU A 51 -7.790 -2.089 2.622 1.00 0.00 C ATOM 743 CD GLU A 51 -8.620 -3.353 2.901 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.049 -3.490 4.035 1.00 0.00 O ATOM 745 OE2 GLU A 51 -8.776 -4.113 1.957 1.00 0.00 O ATOM 0 H GLU A 51 -4.269 -0.656 3.941 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.961 -2.152 1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.097 -3.353 3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.264 -1.943 4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.243 -1.230 3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.785 -1.875 1.553 1.00 0.00 H new ATOM 752 N GLY A 52 -6.115 -0.362 0.391 1.00 0.00 N ATOM 753 CA GLY A 52 -6.693 0.779 -0.380 1.00 0.00 C ATOM 754 C GLY A 52 -8.006 1.267 0.264 1.00 0.00 C ATOM 755 O GLY A 52 -8.595 0.578 1.075 1.00 0.00 O ATOM 0 H GLY A 52 -5.960 -1.208 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.975 1.598 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.880 0.471 -1.409 1.00 0.00 H new ATOM 759 N GLU A 53 -8.428 2.443 -0.126 1.00 0.00 N ATOM 760 CA GLU A 53 -9.686 3.042 0.421 1.00 0.00 C ATOM 761 C GLU A 53 -10.099 4.241 -0.447 1.00 0.00 C ATOM 762 O GLU A 53 -10.239 5.352 0.027 1.00 0.00 O ATOM 763 CB GLU A 53 -9.417 3.467 1.900 1.00 0.00 C ATOM 764 CG GLU A 53 -8.120 4.300 1.981 1.00 0.00 C ATOM 765 CD GLU A 53 -7.845 4.709 3.435 1.00 0.00 C ATOM 766 OE1 GLU A 53 -7.218 3.910 4.113 1.00 0.00 O ATOM 767 OE2 GLU A 53 -8.276 5.797 3.784 1.00 0.00 O ATOM 0 H GLU A 53 -7.946 3.024 -0.812 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.506 2.324 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -10.257 4.049 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -9.331 2.583 2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.282 3.721 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.210 5.188 1.356 1.00 0.00 H new ATOM 774 N SER A 54 -10.274 3.938 -1.710 1.00 0.00 N ATOM 775 CA SER A 54 -10.680 4.928 -2.762 1.00 0.00 C ATOM 776 C SER A 54 -9.493 5.858 -3.087 1.00 0.00 C ATOM 777 O SER A 54 -8.993 5.708 -4.190 1.00 0.00 O ATOM 778 CB SER A 54 -11.907 5.761 -2.266 1.00 0.00 C ATOM 779 OG SER A 54 -12.261 6.542 -3.399 1.00 0.00 O ATOM 0 H SER A 54 -10.145 2.994 -2.073 1.00 0.00 H new ATOM 0 HA SER A 54 -10.967 4.394 -3.668 1.00 0.00 H new ATOM 0 HB2 SER A 54 -12.728 5.117 -1.951 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.648 6.387 -1.412 1.00 0.00 H new ATOM 0 HG SER A 54 -13.034 7.104 -3.181 1.00 0.00 H new