USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.127 K(o=-0.13,f=-2.7) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -60:sc= 1.15 USER MOD Single : A 19 ASN : amide:sc= 0.0785 K(o=0.078,f=0.83) USER MOD Single : A 23 SER OG : rot -97:sc= -0.348 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0484) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.635 -7.381 5.760 1.00 0.00 N ATOM 47 CA LEU A 4 -11.286 -6.973 6.168 1.00 0.00 C ATOM 48 C LEU A 4 -10.961 -5.683 5.414 1.00 0.00 C ATOM 49 O LEU A 4 -10.652 -5.691 4.222 1.00 0.00 O ATOM 50 CB LEU A 4 -10.293 -8.103 5.855 1.00 0.00 C ATOM 51 CG LEU A 4 -8.845 -7.776 6.246 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.708 -7.514 7.747 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.944 -8.948 5.858 1.00 0.00 C ATOM 0 HA LEU A 4 -11.219 -6.786 7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.607 -9.006 6.379 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.331 -8.324 4.788 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.549 -6.870 5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.669 -7.286 7.983 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.337 -6.670 8.028 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.020 -8.399 8.301 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.914 -8.722 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.270 -9.847 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.004 -9.113 4.782 1.00 0.00 H new ATOM 65 N TYR A 5 -11.078 -4.560 6.111 1.00 0.00 N ATOM 66 CA TYR A 5 -10.999 -3.257 5.439 1.00 0.00 C ATOM 67 C TYR A 5 -9.584 -2.691 5.557 1.00 0.00 C ATOM 68 O TYR A 5 -8.981 -2.668 6.631 1.00 0.00 O ATOM 69 CB TYR A 5 -12.035 -2.304 6.053 1.00 0.00 C ATOM 70 CG TYR A 5 -13.453 -2.831 5.891 1.00 0.00 C ATOM 71 CD1 TYR A 5 -14.005 -2.941 4.656 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.157 -3.231 6.980 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.248 -3.460 4.510 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.401 -3.746 6.833 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.945 -3.864 5.599 1.00 0.00 C ATOM 76 OH TYR A 5 -17.199 -4.396 5.451 1.00 0.00 O ATOM 0 H TYR A 5 -11.225 -4.517 7.119 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.223 -3.374 4.379 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.818 -2.164 7.112 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.954 -1.326 5.579 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.452 -2.614 3.788 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.725 -3.139 7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.683 -3.552 3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.960 -4.063 7.701 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.559 -4.635 6.331 1.00 0.00 H new ATOM 86 N CYS A 6 -9.045 -2.246 4.429 1.00 0.00 N ATOM 87 CA CYS A 6 -7.638 -1.837 4.394 1.00 0.00 C ATOM 88 C CYS A 6 -7.458 -0.379 4.823 1.00 0.00 C ATOM 89 O CYS A 6 -7.639 0.549 4.035 1.00 0.00 O ATOM 90 CB CYS A 6 -7.123 -2.037 2.968 1.00 0.00 C ATOM 91 SG CYS A 6 -8.040 -1.006 1.814 1.00 0.00 S ATOM 0 H CYS A 6 -9.543 -2.158 3.543 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.071 -2.446 5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.062 -1.791 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.220 -3.085 2.684 1.00 0.00 H new ATOM 96 N GLN A 7 -7.054 -0.173 6.071 1.00 0.00 N ATOM 97 CA GLN A 7 -6.694 1.181 6.508 1.00 0.00 C ATOM 98 C GLN A 7 -5.169 1.316 6.448 1.00 0.00 C ATOM 99 O GLN A 7 -4.460 1.098 7.432 1.00 0.00 O ATOM 100 CB GLN A 7 -7.244 1.421 7.918 1.00 0.00 C ATOM 101 CG GLN A 7 -7.021 2.868 8.371 1.00 0.00 C ATOM 102 CD GLN A 7 -7.601 3.115 9.757 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.757 3.504 9.911 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.805 2.896 10.786 1.00 0.00 N ATOM 0 H GLN A 7 -6.967 -0.898 6.783 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.131 1.938 5.857 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.310 1.193 7.937 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.760 0.741 8.619 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.953 3.088 8.378 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.482 3.549 7.656 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.850 2.573 10.632 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.145 3.049 11.735 1.00 0.00 H new ATOM 113 N ALA A 8 -4.661 1.668 5.273 1.00 0.00 N ATOM 114 CA ALA A 8 -3.206 1.766 5.095 1.00 0.00 C ATOM 115 C ALA A 8 -2.685 3.128 5.589 1.00 0.00 C ATOM 116 O ALA A 8 -3.177 3.674 6.578 1.00 0.00 O ATOM 117 CB ALA A 8 -2.921 1.502 3.612 1.00 0.00 C ATOM 0 H ALA A 8 -5.214 1.887 4.444 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.673 1.028 5.695 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.848 1.565 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.277 0.507 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.435 2.247 3.004 1.00 0.00 H new ATOM 123 N ILE A 9 -1.629 3.644 4.966 1.00 0.00 N ATOM 124 CA ILE A 9 -1.233 5.035 5.236 1.00 0.00 C ATOM 125 C ILE A 9 -1.390 5.799 3.917 1.00 0.00 C ATOM 126 O ILE A 9 -0.556 5.706 3.016 1.00 0.00 O ATOM 127 CB ILE A 9 0.191 5.112 5.813 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.287 4.336 7.137 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.604 6.573 6.034 1.00 0.00 C ATOM 130 CD1 ILE A 9 1.728 4.201 7.630 1.00 0.00 C ATOM 0 H ILE A 9 -1.046 3.146 4.293 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.865 5.488 6.000 1.00 0.00 H new ATOM 0 HB ILE A 9 0.871 4.657 5.092 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.308 4.843 7.896 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.144 3.343 7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.614 6.608 6.443 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.578 7.106 5.084 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.087 7.045 6.733 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.741 3.645 8.568 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.319 3.669 6.885 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.152 5.192 7.790 1.00 0.00 H new ATOM 142 N GLY A 10 -2.483 6.540 3.796 1.00 0.00 N ATOM 143 CA GLY A 10 -2.790 7.201 2.522 1.00 0.00 C ATOM 144 C GLY A 10 -4.289 7.146 2.233 1.00 0.00 C ATOM 145 O GLY A 10 -4.930 8.170 1.995 1.00 0.00 O ATOM 0 H GLY A 10 -3.161 6.700 4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.459 8.239 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.241 6.718 1.714 1.00 0.00 H new ATOM 149 N CYS A 11 -4.851 5.943 2.255 1.00 0.00 N ATOM 150 CA CYS A 11 -6.290 5.790 2.009 1.00 0.00 C ATOM 151 C CYS A 11 -7.093 6.181 3.268 1.00 0.00 C ATOM 152 O CYS A 11 -6.525 6.235 4.361 1.00 0.00 O ATOM 153 CB CYS A 11 -6.513 4.330 1.607 1.00 0.00 C ATOM 154 SG CYS A 11 -8.044 4.158 0.679 1.00 0.00 S ATOM 0 H CYS A 11 -4.350 5.073 2.436 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.637 6.449 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.675 3.981 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.549 3.703 2.498 1.00 0.00 H new ATOM 159 N PRO A 12 -8.397 6.476 3.186 1.00 0.00 N ATOM 160 CA PRO A 12 -9.119 7.064 4.324 1.00 0.00 C ATOM 161 C PRO A 12 -9.352 6.097 5.494 1.00 0.00 C ATOM 162 O PRO A 12 -8.886 4.958 5.509 1.00 0.00 O ATOM 163 CB PRO A 12 -10.438 7.508 3.676 1.00 0.00 C ATOM 164 CG PRO A 12 -10.109 7.686 2.196 1.00 0.00 C ATOM 165 CD PRO A 12 -9.121 6.560 1.916 1.00 0.00 C ATOM 0 HA PRO A 12 -8.554 7.868 4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.220 6.762 3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.800 8.438 4.115 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.000 7.603 1.574 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.671 8.664 1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.625 5.625 1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.459 6.794 1.082 1.00 0.00 H new ATOM 173 N THR A 13 -10.097 6.567 6.489 1.00 0.00 N ATOM 174 CA THR A 13 -10.440 5.710 7.635 1.00 0.00 C ATOM 175 C THR A 13 -11.493 4.679 7.207 1.00 0.00 C ATOM 176 O THR A 13 -12.346 4.951 6.359 1.00 0.00 O ATOM 177 CB THR A 13 -10.951 6.616 8.767 1.00 0.00 C ATOM 178 OG1 THR A 13 -9.947 7.568 9.094 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.289 5.837 10.040 1.00 0.00 C ATOM 0 H THR A 13 -10.471 7.515 6.533 1.00 0.00 H new ATOM 0 HA THR A 13 -9.571 5.157 7.991 1.00 0.00 H new ATOM 0 HB THR A 13 -11.861 7.093 8.405 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.269 8.149 9.814 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.645 6.527 10.805 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.066 5.104 9.823 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.397 5.324 10.400 1.00 0.00 H new ATOM 187 N LEU A 14 -11.438 3.484 7.789 1.00 0.00 N ATOM 188 CA LEU A 14 -12.348 2.406 7.358 1.00 0.00 C ATOM 189 C LEU A 14 -13.840 2.691 7.600 1.00 0.00 C ATOM 190 O LEU A 14 -14.700 2.069 6.978 1.00 0.00 O ATOM 191 CB LEU A 14 -11.887 1.057 7.945 1.00 0.00 C ATOM 192 CG LEU A 14 -12.184 0.737 9.424 1.00 0.00 C ATOM 193 CD1 LEU A 14 -11.815 1.871 10.382 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.638 0.313 9.647 1.00 0.00 C ATOM 0 H LEU A 14 -10.795 3.233 8.540 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.277 2.352 6.272 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.335 0.267 7.342 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.808 0.991 7.806 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.536 -0.107 9.659 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.051 1.575 11.404 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.749 2.082 10.303 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.382 2.765 10.123 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.796 0.099 10.704 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.304 1.118 9.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.851 -0.580 9.060 1.00 0.00 H new ATOM 206 N TYR A 15 -14.165 3.633 8.480 1.00 0.00 N ATOM 207 CA TYR A 15 -15.573 3.986 8.707 1.00 0.00 C ATOM 208 C TYR A 15 -16.175 4.777 7.532 1.00 0.00 C ATOM 209 O TYR A 15 -17.370 4.670 7.253 1.00 0.00 O ATOM 210 CB TYR A 15 -15.642 4.781 10.017 1.00 0.00 C ATOM 211 CG TYR A 15 -17.065 4.956 10.514 1.00 0.00 C ATOM 212 CD1 TYR A 15 -17.680 3.939 11.168 1.00 0.00 C ATOM 213 CD2 TYR A 15 -17.721 6.126 10.319 1.00 0.00 C ATOM 214 CE1 TYR A 15 -18.947 4.090 11.620 1.00 0.00 C ATOM 215 CE2 TYR A 15 -18.989 6.277 10.771 1.00 0.00 C ATOM 216 CZ TYR A 15 -19.602 5.259 11.421 1.00 0.00 C ATOM 217 OH TYR A 15 -20.885 5.411 11.879 1.00 0.00 O ATOM 0 H TYR A 15 -13.493 4.159 9.039 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.172 3.078 8.780 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.054 4.271 10.780 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -15.189 5.761 9.868 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.158 3.007 11.328 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -17.232 6.939 9.803 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -19.436 3.279 12.139 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -19.511 7.209 10.613 1.00 0.00 H new ATOM 0 HH TYR A 15 -21.208 6.309 11.655 1.00 0.00 H new ATOM 227 N SER A 16 -15.364 5.569 6.836 1.00 0.00 N ATOM 228 CA SER A 16 -15.871 6.326 5.684 1.00 0.00 C ATOM 229 C SER A 16 -16.113 5.410 4.479 1.00 0.00 C ATOM 230 O SER A 16 -15.426 4.407 4.279 1.00 0.00 O ATOM 231 CB SER A 16 -14.860 7.421 5.329 1.00 0.00 C ATOM 232 OG SER A 16 -13.637 6.850 4.878 1.00 0.00 O ATOM 0 H SER A 16 -14.374 5.705 7.039 1.00 0.00 H new ATOM 0 HA SER A 16 -16.828 6.776 5.948 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.273 8.067 4.554 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.674 8.048 6.201 1.00 0.00 H new ATOM 0 HG SER A 16 -13.256 6.291 5.587 1.00 0.00 H new ATOM 238 N GLU A 17 -17.093 5.770 3.659 1.00 0.00 N ATOM 239 CA GLU A 17 -17.444 4.928 2.502 1.00 0.00 C ATOM 240 C GLU A 17 -16.350 4.880 1.423 1.00 0.00 C ATOM 241 O GLU A 17 -16.278 3.919 0.656 1.00 0.00 O ATOM 242 CB GLU A 17 -18.758 5.417 1.871 1.00 0.00 C ATOM 243 CG GLU A 17 -19.993 5.191 2.753 1.00 0.00 C ATOM 244 CD GLU A 17 -20.081 6.154 3.931 1.00 0.00 C ATOM 245 OE1 GLU A 17 -19.857 5.826 5.095 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.440 7.415 3.537 1.00 0.00 O ATOM 0 H GLU A 17 -17.652 6.617 3.761 1.00 0.00 H new ATOM 0 HA GLU A 17 -17.556 3.915 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.670 6.481 1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.905 4.906 0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.890 5.293 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.979 4.168 3.130 1.00 0.00 H new ATOM 254 N ALA A 18 -15.491 5.893 1.352 1.00 0.00 N ATOM 255 CA ALA A 18 -14.393 5.872 0.376 1.00 0.00 C ATOM 256 C ALA A 18 -13.416 4.709 0.607 1.00 0.00 C ATOM 257 O ALA A 18 -13.015 4.036 -0.342 1.00 0.00 O ATOM 258 CB ALA A 18 -13.661 7.213 0.445 1.00 0.00 C ATOM 0 H ALA A 18 -15.527 6.724 1.942 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.817 5.717 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.841 7.217 -0.273 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.355 8.019 0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.264 7.360 1.450 1.00 0.00 H new ATOM 264 N ASN A 19 -13.036 4.451 1.857 1.00 0.00 N ATOM 265 CA ASN A 19 -12.141 3.317 2.133 1.00 0.00 C ATOM 266 C ASN A 19 -12.863 1.960 2.016 1.00 0.00 C ATOM 267 O ASN A 19 -12.241 0.952 1.680 1.00 0.00 O ATOM 268 CB ASN A 19 -11.519 3.495 3.521 1.00 0.00 C ATOM 269 CG ASN A 19 -10.326 2.567 3.738 1.00 0.00 C ATOM 270 OD1 ASN A 19 -9.190 2.905 3.409 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.552 1.390 4.289 1.00 0.00 N ATOM 0 H ASN A 19 -13.320 4.990 2.675 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.354 3.309 1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.200 4.530 3.645 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.273 3.300 4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.779 0.744 4.448 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.500 1.125 4.556 1.00 0.00 H new ATOM 278 N LEU A 20 -14.167 1.912 2.287 1.00 0.00 N ATOM 279 CA LEU A 20 -14.911 0.649 2.147 1.00 0.00 C ATOM 280 C LEU A 20 -14.926 0.130 0.701 1.00 0.00 C ATOM 281 O LEU A 20 -14.739 -1.063 0.472 1.00 0.00 O ATOM 282 CB LEU A 20 -16.356 0.824 2.641 1.00 0.00 C ATOM 283 CG LEU A 20 -16.476 1.139 4.139 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.942 1.383 4.498 1.00 0.00 C ATOM 285 CD2 LEU A 20 -15.946 -0.011 4.997 1.00 0.00 C ATOM 0 H LEU A 20 -14.724 2.708 2.597 1.00 0.00 H new ATOM 0 HA LEU A 20 -14.393 -0.090 2.759 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.827 1.627 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -16.914 -0.088 2.427 1.00 0.00 H new ATOM 0 HG LEU A 20 -15.880 2.029 4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.024 1.606 5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.323 2.225 3.920 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.526 0.492 4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.046 0.246 6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.518 -0.915 4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -14.895 -0.185 4.764 1.00 0.00 H new ATOM 297 N ALA A 21 -15.147 1.002 -0.280 1.00 0.00 N ATOM 298 CA ALA A 21 -15.183 0.552 -1.681 1.00 0.00 C ATOM 299 C ALA A 21 -13.818 0.070 -2.196 1.00 0.00 C ATOM 300 O ALA A 21 -13.727 -0.952 -2.878 1.00 0.00 O ATOM 301 CB ALA A 21 -15.701 1.705 -2.543 1.00 0.00 C ATOM 0 H ALA A 21 -15.301 2.001 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 21 -15.847 -0.310 -1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.736 1.392 -3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.702 1.984 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.035 2.562 -2.443 1.00 0.00 H new ATOM 307 N VAL A 22 -12.751 0.792 -1.871 1.00 0.00 N ATOM 308 CA VAL A 22 -11.400 0.386 -2.303 1.00 0.00 C ATOM 309 C VAL A 22 -10.894 -0.895 -1.617 1.00 0.00 C ATOM 310 O VAL A 22 -9.936 -1.509 -2.086 1.00 0.00 O ATOM 311 CB VAL A 22 -10.394 1.536 -2.111 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.814 2.774 -2.908 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.215 1.915 -0.641 1.00 0.00 C ATOM 0 H VAL A 22 -12.783 1.649 -1.319 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.482 0.153 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.437 1.170 -2.484 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.086 3.570 -2.754 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.861 2.525 -3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.795 3.109 -2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.496 2.730 -0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.172 2.233 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.849 1.052 -0.085 1.00 0.00 H new ATOM 323 N SER A 23 -11.403 -1.197 -0.424 1.00 0.00 N ATOM 324 CA SER A 23 -11.134 -2.527 0.147 1.00 0.00 C ATOM 325 C SER A 23 -12.123 -3.599 -0.327 1.00 0.00 C ATOM 326 O SER A 23 -11.771 -4.778 -0.336 1.00 0.00 O ATOM 327 CB SER A 23 -11.037 -2.479 1.672 1.00 0.00 C ATOM 328 OG SER A 23 -10.508 -3.707 2.151 1.00 0.00 O ATOM 0 H SER A 23 -11.977 -0.577 0.147 1.00 0.00 H new ATOM 0 HA SER A 23 -10.159 -2.828 -0.236 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.399 -1.651 1.981 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.022 -2.301 2.104 1.00 0.00 H new ATOM 0 HG SER A 23 -11.242 -4.292 2.433 1.00 0.00 H new ATOM 334 N LYS A 24 -13.351 -3.238 -0.697 1.00 0.00 N ATOM 335 CA LYS A 24 -14.330 -4.245 -1.145 1.00 0.00 C ATOM 336 C LYS A 24 -13.779 -5.188 -2.227 1.00 0.00 C ATOM 337 O LYS A 24 -13.957 -6.403 -2.137 1.00 0.00 O ATOM 338 CB LYS A 24 -15.594 -3.520 -1.627 1.00 0.00 C ATOM 339 CG LYS A 24 -16.745 -4.490 -1.911 1.00 0.00 C ATOM 340 CD LYS A 24 -18.002 -3.734 -2.343 1.00 0.00 C ATOM 341 CE LYS A 24 -19.154 -4.701 -2.615 1.00 0.00 C ATOM 342 NZ LYS A 24 -20.352 -3.951 -3.023 1.00 0.00 N ATOM 0 H LYS A 24 -13.693 -2.277 -0.699 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.566 -4.888 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.907 -2.799 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.365 -2.956 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.451 -5.191 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.958 -5.079 -1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.291 -3.027 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.791 -3.152 -3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.872 -5.406 -3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.368 -5.286 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -21.131 -4.615 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.627 -3.296 -2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.146 -3.412 -3.888 1.00 0.00 H new ATOM 353 N GLU A 25 -13.075 -4.660 -3.227 1.00 0.00 N ATOM 354 CA GLU A 25 -12.385 -5.543 -4.180 1.00 0.00 C ATOM 355 C GLU A 25 -11.265 -6.310 -3.460 1.00 0.00 C ATOM 356 O GLU A 25 -11.364 -7.523 -3.292 1.00 0.00 O ATOM 357 CB GLU A 25 -11.864 -4.704 -5.355 1.00 0.00 C ATOM 358 CG GLU A 25 -11.240 -5.577 -6.449 1.00 0.00 C ATOM 359 CD GLU A 25 -10.767 -4.736 -7.626 1.00 0.00 C ATOM 360 OE1 GLU A 25 -11.429 -4.571 -8.650 1.00 0.00 O ATOM 361 OE2 GLU A 25 -9.528 -4.196 -7.406 1.00 0.00 O ATOM 0 H GLU A 25 -12.966 -3.661 -3.400 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.073 -6.286 -4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -12.684 -4.123 -5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.123 -3.992 -4.992 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.399 -6.135 -6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.970 -6.310 -6.793 1.00 0.00 H new ATOM 369 N CYS A 26 -10.282 -5.589 -2.925 1.00 0.00 N ATOM 370 CA CYS A 26 -9.118 -6.237 -2.288 1.00 0.00 C ATOM 371 C CYS A 26 -9.392 -7.428 -1.342 1.00 0.00 C ATOM 372 O CYS A 26 -8.526 -8.282 -1.156 1.00 0.00 O ATOM 373 CB CYS A 26 -8.438 -5.149 -1.452 1.00 0.00 C ATOM 374 SG CYS A 26 -8.058 -3.707 -2.466 1.00 0.00 S ATOM 0 H CYS A 26 -10.259 -4.569 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.533 -6.662 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.088 -4.858 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.521 -5.542 -1.012 1.00 0.00 H new ATOM 379 N ARG A 27 -10.508 -7.393 -0.610 1.00 0.00 N ATOM 380 CA ARG A 27 -10.899 -8.574 0.185 1.00 0.00 C ATOM 381 C ARG A 27 -11.701 -9.619 -0.605 1.00 0.00 C ATOM 382 O ARG A 27 -11.504 -10.819 -0.412 1.00 0.00 O ATOM 383 CB ARG A 27 -11.607 -8.156 1.483 1.00 0.00 C ATOM 384 CG ARG A 27 -12.962 -7.480 1.235 1.00 0.00 C ATOM 385 CD ARG A 27 -13.570 -6.963 2.538 1.00 0.00 C ATOM 386 NE ARG A 27 -14.831 -6.257 2.271 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.992 -6.904 2.227 1.00 0.00 C ATOM 388 NH1 ARG A 27 -16.071 -8.209 2.421 1.00 0.00 N ATOM 389 NH2 ARG A 27 -17.093 -6.224 1.984 1.00 0.00 N ATOM 0 H ARG A 27 -11.140 -6.595 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.972 -9.080 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.755 -9.036 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -10.963 -7.474 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.836 -6.653 0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.645 -8.190 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.749 -7.795 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.868 -6.292 3.033 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.815 -5.249 2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.226 -8.748 2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.977 -8.677 2.381 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.047 -5.216 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.992 -6.705 1.947 1.00 0.00 H new ATOM 402 N ASP A 28 -12.614 -9.207 -1.479 1.00 0.00 N ATOM 403 CA ASP A 28 -13.361 -10.192 -2.275 1.00 0.00 C ATOM 404 C ASP A 28 -12.426 -10.930 -3.245 1.00 0.00 C ATOM 405 O ASP A 28 -12.304 -12.154 -3.192 1.00 0.00 O ATOM 406 CB ASP A 28 -14.512 -9.480 -2.995 1.00 0.00 C ATOM 407 CG ASP A 28 -15.451 -10.470 -3.674 1.00 0.00 C ATOM 408 OD1 ASP A 28 -16.145 -11.275 -3.055 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.423 -10.355 -5.038 1.00 0.00 O ATOM 0 H ASP A 28 -12.854 -8.232 -1.656 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.787 -10.954 -1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.073 -8.879 -2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.107 -8.794 -3.739 1.00 0.00 H new ATOM 415 N GLN A 29 -11.747 -10.188 -4.113 1.00 0.00 N ATOM 416 CA GLN A 29 -10.762 -10.802 -5.010 1.00 0.00 C ATOM 417 C GLN A 29 -9.362 -10.388 -4.549 1.00 0.00 C ATOM 418 O GLN A 29 -8.813 -9.379 -4.994 1.00 0.00 O ATOM 419 CB GLN A 29 -11.054 -10.311 -6.431 1.00 0.00 C ATOM 420 CG GLN A 29 -10.174 -11.004 -7.477 1.00 0.00 C ATOM 421 CD GLN A 29 -10.495 -10.510 -8.882 1.00 0.00 C ATOM 422 OE1 GLN A 29 -11.415 -10.990 -9.542 1.00 0.00 O ATOM 423 NE2 GLN A 29 -9.738 -9.541 -9.362 1.00 0.00 N ATOM 0 H GLN A 29 -11.854 -9.179 -4.218 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.818 -11.890 -4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.103 -10.489 -6.666 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.895 -9.234 -6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.124 -10.817 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.324 -12.082 -7.425 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.980 -9.158 -8.797 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.911 -9.175 -10.298 1.00 0.00 H new ATOM 432 N GLY A 30 -8.776 -11.158 -3.640 1.00 0.00 N ATOM 433 CA GLY A 30 -7.450 -10.787 -3.134 1.00 0.00 C ATOM 434 C GLY A 30 -7.102 -11.485 -1.822 1.00 0.00 C ATOM 435 O GLY A 30 -6.129 -12.234 -1.766 1.00 0.00 O ATOM 0 H GLY A 30 -9.174 -12.011 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.698 -11.035 -3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.411 -9.708 -2.988 1.00 0.00 H new ATOM 439 N LYS A 31 -7.920 -11.242 -0.795 1.00 0.00 N ATOM 440 CA LYS A 31 -7.596 -11.633 0.595 1.00 0.00 C ATOM 441 C LYS A 31 -6.457 -12.645 0.790 1.00 0.00 C ATOM 442 O LYS A 31 -6.573 -13.823 0.450 1.00 0.00 O ATOM 443 CB LYS A 31 -8.879 -12.217 1.204 1.00 0.00 C ATOM 444 CG LYS A 31 -8.759 -12.443 2.715 1.00 0.00 C ATOM 445 CD LYS A 31 -10.035 -13.074 3.278 1.00 0.00 C ATOM 446 CE LYS A 31 -9.912 -13.371 4.774 1.00 0.00 C ATOM 447 NZ LYS A 31 -9.851 -12.123 5.554 1.00 0.00 N ATOM 0 H LYS A 31 -8.820 -10.773 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.231 -10.728 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.712 -11.542 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.112 -13.163 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.907 -13.090 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.568 -11.493 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.877 -12.403 3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.251 -13.998 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.763 -13.968 5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.016 -13.964 4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.887 -12.346 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.964 -11.623 5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.658 -11.517 5.304 1.00 0.00 H new ATOM 458 N LEU A 32 -5.351 -12.175 1.355 1.00 0.00 N ATOM 459 CA LEU A 32 -4.198 -13.061 1.570 1.00 0.00 C ATOM 460 C LEU A 32 -3.339 -12.556 2.737 1.00 0.00 C ATOM 461 O LEU A 32 -3.004 -13.315 3.647 1.00 0.00 O ATOM 462 CB LEU A 32 -3.385 -13.149 0.267 1.00 0.00 C ATOM 463 CG LEU A 32 -2.190 -14.109 0.343 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.648 -15.555 0.550 1.00 0.00 C ATOM 465 CD2 LEU A 32 -1.381 -14.018 -0.951 1.00 0.00 C ATOM 0 H LEU A 32 -5.222 -11.213 1.668 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.545 -14.060 1.836 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.044 -13.468 -0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.023 -12.154 0.008 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.575 -13.818 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.777 -16.209 0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.211 -15.629 1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.283 -15.858 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.532 -14.699 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.014 -14.291 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.020 -12.998 -1.083 1.00 0.00 H new ATOM 477 N GLY A 33 -2.952 -11.286 2.705 1.00 0.00 N ATOM 478 CA GLY A 33 -2.036 -10.766 3.725 1.00 0.00 C ATOM 479 C GLY A 33 -1.302 -9.547 3.178 1.00 0.00 C ATOM 480 O GLY A 33 -1.585 -8.410 3.555 1.00 0.00 O ATOM 0 H GLY A 33 -3.247 -10.607 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.591 -10.496 4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.320 -11.536 4.012 1.00 0.00 H new ATOM 484 N ASP A 34 -0.375 -9.783 2.256 1.00 0.00 N ATOM 485 CA ASP A 34 0.287 -8.664 1.565 1.00 0.00 C ATOM 486 C ASP A 34 -0.705 -7.920 0.658 1.00 0.00 C ATOM 487 O ASP A 34 -0.837 -6.703 0.771 1.00 0.00 O ATOM 488 CB ASP A 34 1.481 -9.180 0.752 1.00 0.00 C ATOM 489 CG ASP A 34 2.570 -9.773 1.638 1.00 0.00 C ATOM 490 OD1 ASP A 34 3.425 -9.096 2.207 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.479 -11.136 1.721 1.00 0.00 O ATOM 0 H ASP A 34 -0.065 -10.712 1.969 1.00 0.00 H new ATOM 0 HA ASP A 34 0.651 -7.960 2.313 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.138 -9.936 0.046 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.899 -8.362 0.165 1.00 0.00 H new ATOM 497 N ASP A 35 -1.428 -8.674 -0.176 1.00 0.00 N ATOM 498 CA ASP A 35 -2.390 -8.116 -1.151 1.00 0.00 C ATOM 499 C ASP A 35 -2.898 -6.681 -0.923 1.00 0.00 C ATOM 500 O ASP A 35 -2.793 -5.829 -1.805 1.00 0.00 O ATOM 501 CB ASP A 35 -3.590 -9.078 -1.152 1.00 0.00 C ATOM 502 CG ASP A 35 -4.577 -8.782 -2.276 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.544 -8.034 -2.149 1.00 0.00 O ATOM 504 OD2 ASP A 35 -4.256 -9.447 -3.430 1.00 0.00 O ATOM 0 H ASP A 35 -1.368 -9.692 -0.199 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.852 -8.033 -2.095 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.230 -10.102 -1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.105 -9.011 -0.194 1.00 0.00 H new ATOM 510 N PHE A 36 -3.493 -6.434 0.243 1.00 0.00 N ATOM 511 CA PHE A 36 -4.160 -5.149 0.508 1.00 0.00 C ATOM 512 C PHE A 36 -3.265 -3.934 0.246 1.00 0.00 C ATOM 513 O PHE A 36 -3.631 -3.077 -0.556 1.00 0.00 O ATOM 514 CB PHE A 36 -4.692 -5.143 1.947 1.00 0.00 C ATOM 515 CG PHE A 36 -5.768 -6.196 2.144 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.056 -5.911 1.827 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.442 -7.434 2.592 1.00 0.00 C ATOM 518 CE1 PHE A 36 -8.011 -6.862 1.947 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.397 -8.388 2.704 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.681 -8.103 2.377 1.00 0.00 C ATOM 0 H PHE A 36 -3.530 -7.097 1.017 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.988 -5.058 -0.195 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.871 -5.325 2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.096 -4.159 2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.319 -4.923 1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.420 -7.659 2.860 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.037 -6.631 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.135 -9.376 3.054 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.441 -8.866 2.459 1.00 0.00 H new ATOM 530 N HIS A 37 -2.084 -3.887 0.863 1.00 0.00 N ATOM 531 CA HIS A 37 -1.218 -2.697 0.754 1.00 0.00 C ATOM 532 C HIS A 37 -1.194 -2.038 -0.638 1.00 0.00 C ATOM 533 O HIS A 37 -1.589 -0.884 -0.795 1.00 0.00 O ATOM 534 CB HIS A 37 0.196 -3.137 1.167 1.00 0.00 C ATOM 535 CG HIS A 37 1.140 -1.958 1.311 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.106 -1.064 2.372 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.147 -1.622 0.395 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.133 -0.241 1.980 1.00 0.00 C ATOM 539 NE2 HIS A 37 2.814 -0.491 0.818 1.00 0.00 N ATOM 0 H HIS A 37 -1.704 -4.641 1.435 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.623 -1.924 1.407 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.146 -3.678 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.592 -3.829 0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.368 -2.169 -0.510 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.405 0.607 2.591 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.590 0.013 0.389 1.00 0.00 H new ATOM 547 N ARG A 38 -0.747 -2.772 -1.655 1.00 0.00 N ATOM 548 CA ARG A 38 -0.710 -2.213 -3.017 1.00 0.00 C ATOM 549 C ARG A 38 -2.110 -2.088 -3.640 1.00 0.00 C ATOM 550 O ARG A 38 -2.388 -1.127 -4.358 1.00 0.00 O ATOM 551 CB ARG A 38 0.204 -3.095 -3.875 1.00 0.00 C ATOM 552 CG ARG A 38 0.422 -2.514 -5.276 1.00 0.00 C ATOM 553 CD ARG A 38 1.382 -3.382 -6.089 1.00 0.00 C ATOM 554 NE ARG A 38 1.529 -2.820 -7.437 1.00 0.00 N ATOM 555 CZ ARG A 38 2.395 -3.340 -8.302 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.158 -4.371 -7.986 1.00 0.00 N ATOM 557 NH2 ARG A 38 2.494 -2.812 -9.505 1.00 0.00 N ATOM 0 H ARG A 38 -0.412 -3.732 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.316 -1.198 -2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.167 -3.209 -3.377 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.231 -4.091 -3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.534 -2.440 -5.795 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.821 -1.503 -5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.353 -3.429 -5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.004 -4.403 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 38 0.960 -2.020 -7.714 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.092 -4.789 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.813 -4.749 -8.670 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.911 -2.015 -9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.154 -3.200 -10.179 1.00 0.00 H new ATOM 570 N CYS A 39 -2.996 -3.046 -3.374 1.00 0.00 N ATOM 571 CA CYS A 39 -4.373 -2.971 -3.884 1.00 0.00 C ATOM 572 C CYS A 39 -5.075 -1.656 -3.509 1.00 0.00 C ATOM 573 O CYS A 39 -5.612 -0.965 -4.376 1.00 0.00 O ATOM 574 CB CYS A 39 -5.129 -4.185 -3.336 1.00 0.00 C ATOM 575 SG CYS A 39 -6.821 -4.230 -3.947 1.00 0.00 S ATOM 0 H CYS A 39 -2.794 -3.875 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.357 -2.985 -4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.611 -5.100 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.134 -4.152 -2.247 1.00 0.00 H new ATOM 580 N CYS A 40 -5.062 -1.289 -2.231 1.00 0.00 N ATOM 581 CA CYS A 40 -5.702 -0.033 -1.821 1.00 0.00 C ATOM 582 C CYS A 40 -4.851 1.194 -2.161 1.00 0.00 C ATOM 583 O CYS A 40 -5.347 2.128 -2.788 1.00 0.00 O ATOM 584 CB CYS A 40 -6.008 -0.079 -0.325 1.00 0.00 C ATOM 585 SG CYS A 40 -7.312 -1.281 -0.025 1.00 0.00 S ATOM 0 H CYS A 40 -4.630 -1.822 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.631 0.066 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.112 -0.350 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.317 0.906 0.026 1.00 0.00 H new ATOM 590 N GLU A 41 -3.584 1.220 -1.752 1.00 0.00 N ATOM 591 CA GLU A 41 -2.749 2.417 -1.971 1.00 0.00 C ATOM 592 C GLU A 41 -2.690 2.869 -3.438 1.00 0.00 C ATOM 593 O GLU A 41 -2.690 4.068 -3.717 1.00 0.00 O ATOM 594 CB GLU A 41 -1.326 2.159 -1.455 1.00 0.00 C ATOM 595 CG GLU A 41 -1.254 1.999 0.068 1.00 0.00 C ATOM 596 CD GLU A 41 -1.483 3.314 0.802 1.00 0.00 C ATOM 597 OE1 GLU A 41 -2.598 3.771 1.051 1.00 0.00 O ATOM 598 OE2 GLU A 41 -0.304 3.912 1.155 1.00 0.00 O ATOM 0 H GLU A 41 -3.114 0.449 -1.277 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.221 3.227 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.933 1.258 -1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.682 2.984 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.000 1.272 0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.278 1.598 0.343 1.00 0.00 H new ATOM 606 N GLU A 42 -2.660 1.935 -4.384 1.00 0.00 N ATOM 607 CA GLU A 42 -2.707 2.322 -5.800 1.00 0.00 C ATOM 608 C GLU A 42 -4.089 2.881 -6.172 1.00 0.00 C ATOM 609 O GLU A 42 -4.199 4.010 -6.652 1.00 0.00 O ATOM 610 CB GLU A 42 -2.322 1.108 -6.656 1.00 0.00 C ATOM 611 CG GLU A 42 -2.197 1.440 -8.147 1.00 0.00 C ATOM 612 CD GLU A 42 -1.070 2.426 -8.433 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.258 3.609 -8.708 1.00 0.00 O ATOM 614 OE2 GLU A 42 0.163 1.836 -8.349 1.00 0.00 O ATOM 0 H GLU A 42 -2.605 0.932 -4.210 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.992 3.123 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.374 0.705 -6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.070 0.326 -6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.023 0.521 -8.707 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.139 1.857 -8.503 1.00 0.00 H new ATOM 622 N GLN A 43 -5.149 2.107 -5.952 1.00 0.00 N ATOM 623 CA GLN A 43 -6.495 2.566 -6.333 1.00 0.00 C ATOM 624 C GLN A 43 -7.183 3.322 -5.184 1.00 0.00 C ATOM 625 O GLN A 43 -8.288 2.974 -4.764 1.00 0.00 O ATOM 626 CB GLN A 43 -7.329 1.344 -6.748 1.00 0.00 C ATOM 627 CG GLN A 43 -6.760 0.629 -7.980 1.00 0.00 C ATOM 628 CD GLN A 43 -7.613 -0.569 -8.382 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.204 -1.260 -7.553 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.682 -0.841 -9.672 1.00 0.00 N ATOM 0 H GLN A 43 -5.113 1.182 -5.524 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.409 3.263 -7.166 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.376 0.642 -5.915 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.351 1.661 -6.957 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.702 1.330 -8.813 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.743 0.298 -7.771 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.185 -0.256 -10.344 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.232 -1.636 -9.997 1.00 0.00 H new ATOM 639 N CYS A 44 -6.547 4.374 -4.677 1.00 0.00 N ATOM 640 CA CYS A 44 -7.151 5.159 -3.588 1.00 0.00 C ATOM 641 C CYS A 44 -6.392 6.478 -3.418 1.00 0.00 C ATOM 642 O CYS A 44 -6.957 7.559 -3.586 1.00 0.00 O ATOM 643 CB CYS A 44 -7.156 4.357 -2.282 1.00 0.00 C ATOM 644 SG CYS A 44 -7.955 5.292 -0.969 1.00 0.00 S ATOM 0 H CYS A 44 -5.633 4.703 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.187 5.383 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.677 3.411 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.133 4.115 -1.993 1.00 0.00 H new