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 X(o=0,f=0) 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 -91:sc= 1.3 USER MOD Single : A 19 ASN : amide:sc= 0.00657 K(o=0.0066,f=-1.6) USER MOD Single : A 23 SER OG : rot -12:sc= 0.483 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.521 K(o=-0.52,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ -133:sc= 0 (180deg=-1.84!) USER MOD Single : A 37 HIS : no HD1:sc= -0.0879 X(o=-0.088,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -13.305 -6.696 4.847 1.00 0.00 N ATOM 47 CA LEU A 4 -11.954 -6.323 5.323 1.00 0.00 C ATOM 48 C LEU A 4 -11.398 -4.981 4.824 1.00 0.00 C ATOM 49 O LEU A 4 -11.071 -4.816 3.647 1.00 0.00 O ATOM 50 CB LEU A 4 -11.014 -7.455 4.879 1.00 0.00 C ATOM 51 CG LEU A 4 -9.576 -7.315 5.404 1.00 0.00 C ATOM 52 CD1 LEU A 4 -9.521 -7.388 6.931 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.710 -8.429 4.817 1.00 0.00 C ATOM 0 HA LEU A 4 -12.024 -6.190 6.403 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.423 -8.407 5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.991 -7.488 3.790 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.201 -6.338 5.097 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.488 -7.285 7.263 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.121 -6.583 7.356 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.915 -8.348 7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.690 -8.331 5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.113 -9.397 5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.709 -8.354 3.730 1.00 0.00 H new ATOM 65 N TYR A 5 -11.305 -4.014 5.728 1.00 0.00 N ATOM 66 CA TYR A 5 -10.927 -2.655 5.315 1.00 0.00 C ATOM 67 C TYR A 5 -9.403 -2.517 5.226 1.00 0.00 C ATOM 68 O TYR A 5 -8.756 -2.052 6.164 1.00 0.00 O ATOM 69 CB TYR A 5 -11.497 -1.640 6.316 1.00 0.00 C ATOM 70 CG TYR A 5 -13.014 -1.629 6.384 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.745 -1.153 5.345 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.643 -2.063 7.506 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.097 -1.114 5.428 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.994 -2.023 7.587 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.722 -1.547 6.548 1.00 0.00 C ATOM 76 OH TYR A 5 -17.089 -1.499 6.632 1.00 0.00 O ATOM 0 H TYR A 5 -11.479 -4.132 6.726 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.341 -2.459 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.100 -1.860 7.307 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.148 -0.643 6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.249 -0.805 4.451 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.064 -2.441 8.336 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.677 -0.737 4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.492 -2.371 8.480 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.376 -1.848 7.502 1.00 0.00 H new ATOM 86 N CYS A 6 -8.856 -2.887 4.067 1.00 0.00 N ATOM 87 CA CYS A 6 -7.395 -2.915 3.854 1.00 0.00 C ATOM 88 C CYS A 6 -6.557 -1.965 4.719 1.00 0.00 C ATOM 89 O CYS A 6 -6.730 -0.746 4.686 1.00 0.00 O ATOM 90 CB CYS A 6 -7.151 -2.569 2.383 1.00 0.00 C ATOM 91 SG CYS A 6 -7.862 -0.963 1.986 1.00 0.00 S ATOM 0 H CYS A 6 -9.400 -3.174 3.253 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.068 -3.913 4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.080 -2.560 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.591 -3.336 1.745 1.00 0.00 H new ATOM 96 N GLN A 7 -5.632 -2.527 5.488 1.00 0.00 N ATOM 97 CA GLN A 7 -4.788 -1.689 6.350 1.00 0.00 C ATOM 98 C GLN A 7 -3.533 -1.252 5.584 1.00 0.00 C ATOM 99 O GLN A 7 -2.444 -1.800 5.758 1.00 0.00 O ATOM 100 CB GLN A 7 -4.449 -2.488 7.616 1.00 0.00 C ATOM 101 CG GLN A 7 -3.721 -1.634 8.660 1.00 0.00 C ATOM 102 CD GLN A 7 -3.410 -2.439 9.915 1.00 0.00 C ATOM 103 OE1 GLN A 7 -4.208 -2.518 10.847 1.00 0.00 O ATOM 104 NE2 GLN A 7 -2.240 -3.049 9.959 1.00 0.00 N ATOM 0 H GLN A 7 -5.445 -3.529 5.538 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.312 -0.780 6.645 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.367 -2.885 8.050 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.827 -3.342 7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.795 -1.247 8.235 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.336 -0.773 8.921 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.594 -2.970 9.174 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.982 -3.600 10.778 1.00 0.00 H new ATOM 113 N ALA A 8 -3.694 -0.245 4.732 1.00 0.00 N ATOM 114 CA ALA A 8 -2.552 0.273 3.967 1.00 0.00 C ATOM 115 C ALA A 8 -2.341 1.758 4.275 1.00 0.00 C ATOM 116 O ALA A 8 -3.263 2.475 4.668 1.00 0.00 O ATOM 117 CB ALA A 8 -2.831 0.066 2.478 1.00 0.00 C ATOM 0 H ALA A 8 -4.582 0.224 4.552 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.643 -0.260 4.246 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.992 0.445 1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.962 -0.997 2.277 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.738 0.602 2.200 1.00 0.00 H new ATOM 123 N ILE A 9 -1.110 2.226 4.103 1.00 0.00 N ATOM 124 CA ILE A 9 -0.786 3.608 4.491 1.00 0.00 C ATOM 125 C ILE A 9 -1.236 4.579 3.392 1.00 0.00 C ATOM 126 O ILE A 9 -0.558 4.771 2.381 1.00 0.00 O ATOM 127 CB ILE A 9 0.725 3.731 4.768 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.223 2.728 5.823 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.095 5.156 5.200 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.542 2.872 7.187 1.00 0.00 C ATOM 0 H ILE A 9 -0.335 1.693 3.710 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.320 3.867 5.406 1.00 0.00 H new ATOM 0 HB ILE A 9 1.222 3.496 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.061 1.716 5.452 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.298 2.853 5.950 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.167 5.212 5.388 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.828 5.857 4.409 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.553 5.413 6.110 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.947 2.131 7.876 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.725 3.872 7.581 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.531 2.717 7.076 1.00 0.00 H new ATOM 142 N GLY A 10 -2.386 5.207 3.600 1.00 0.00 N ATOM 143 CA GLY A 10 -2.890 6.167 2.612 1.00 0.00 C ATOM 144 C GLY A 10 -4.401 6.314 2.749 1.00 0.00 C ATOM 145 O GLY A 10 -4.884 7.220 3.427 1.00 0.00 O ATOM 0 H GLY A 10 -2.978 5.078 4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.408 7.134 2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.639 5.831 1.606 1.00 0.00 H new ATOM 149 N CYS A 11 -5.116 5.376 2.131 1.00 0.00 N ATOM 150 CA CYS A 11 -6.585 5.458 2.003 1.00 0.00 C ATOM 151 C CYS A 11 -7.344 6.088 3.194 1.00 0.00 C ATOM 152 O CYS A 11 -6.892 5.973 4.334 1.00 0.00 O ATOM 153 CB CYS A 11 -7.047 4.009 1.821 1.00 0.00 C ATOM 154 SG CYS A 11 -8.657 3.957 1.016 1.00 0.00 S ATOM 0 H CYS A 11 -4.707 4.543 1.706 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.813 6.126 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.318 3.461 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.102 3.514 2.791 1.00 0.00 H new ATOM 159 N PRO A 12 -8.503 6.733 2.992 1.00 0.00 N ATOM 160 CA PRO A 12 -9.209 7.443 4.071 1.00 0.00 C ATOM 161 C PRO A 12 -9.557 6.620 5.322 1.00 0.00 C ATOM 162 O PRO A 12 -9.157 5.467 5.485 1.00 0.00 O ATOM 163 CB PRO A 12 -10.475 7.917 3.348 1.00 0.00 C ATOM 164 CG PRO A 12 -10.040 8.111 1.899 1.00 0.00 C ATOM 165 CD PRO A 12 -9.056 6.972 1.656 1.00 0.00 C ATOM 0 HA PRO A 12 -8.579 8.222 4.501 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.275 7.181 3.427 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.852 8.846 3.776 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.888 8.058 1.217 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.571 9.083 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.552 6.086 1.259 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.282 7.251 0.941 1.00 0.00 H new ATOM 173 N THR A 13 -10.315 7.246 6.220 1.00 0.00 N ATOM 174 CA THR A 13 -10.660 6.620 7.509 1.00 0.00 C ATOM 175 C THR A 13 -11.230 5.204 7.339 1.00 0.00 C ATOM 176 O THR A 13 -11.907 4.892 6.361 1.00 0.00 O ATOM 177 CB THR A 13 -11.659 7.547 8.224 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.040 8.805 8.464 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.131 6.992 9.570 1.00 0.00 C ATOM 0 H THR A 13 -10.703 8.180 6.087 1.00 0.00 H new ATOM 0 HA THR A 13 -9.757 6.499 8.107 1.00 0.00 H new ATOM 0 HB THR A 13 -12.527 7.637 7.571 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.673 9.400 8.918 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.833 7.690 10.025 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.623 6.032 9.415 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.273 6.858 10.229 1.00 0.00 H new ATOM 187 N LEU A 14 -10.931 4.342 8.305 1.00 0.00 N ATOM 188 CA LEU A 14 -11.298 2.922 8.193 1.00 0.00 C ATOM 189 C LEU A 14 -12.800 2.701 7.954 1.00 0.00 C ATOM 190 O LEU A 14 -13.189 2.008 7.014 1.00 0.00 O ATOM 191 CB LEU A 14 -10.826 2.224 9.478 1.00 0.00 C ATOM 192 CG LEU A 14 -10.757 0.697 9.355 1.00 0.00 C ATOM 193 CD1 LEU A 14 -9.591 0.281 8.455 1.00 0.00 C ATOM 194 CD2 LEU A 14 -10.556 0.082 10.740 1.00 0.00 C ATOM 0 H LEU A 14 -10.443 4.590 9.165 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.811 2.496 7.316 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.840 2.604 9.747 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.502 2.485 10.293 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.690 0.343 8.917 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.559 -0.806 8.380 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.727 0.709 7.462 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.655 0.643 8.881 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.507 -1.003 10.653 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.627 0.454 11.172 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.391 0.357 11.385 1.00 0.00 H new ATOM 206 N TYR A 15 -13.648 3.297 8.788 1.00 0.00 N ATOM 207 CA TYR A 15 -15.098 3.181 8.575 1.00 0.00 C ATOM 208 C TYR A 15 -15.613 4.454 7.896 1.00 0.00 C ATOM 209 O TYR A 15 -16.145 5.361 8.539 1.00 0.00 O ATOM 210 CB TYR A 15 -15.809 2.956 9.918 1.00 0.00 C ATOM 211 CG TYR A 15 -15.489 1.604 10.532 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.213 0.511 10.182 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.494 1.487 11.447 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.942 -0.692 10.743 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.221 0.282 12.005 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.945 -0.807 11.651 1.00 0.00 C ATOM 217 OH TYR A 15 -14.670 -2.026 12.214 1.00 0.00 O ATOM 0 H TYR A 15 -13.372 3.852 9.598 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.307 2.327 7.931 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.520 3.744 10.614 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.886 3.038 9.772 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.007 0.600 9.455 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.918 2.355 11.731 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.522 -1.560 10.465 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.427 0.190 12.731 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.925 -1.935 12.844 1.00 0.00 H new ATOM 227 N SER A 16 -15.460 4.518 6.579 1.00 0.00 N ATOM 228 CA SER A 16 -15.958 5.679 5.828 1.00 0.00 C ATOM 229 C SER A 16 -16.503 5.238 4.465 1.00 0.00 C ATOM 230 O SER A 16 -16.347 4.092 4.043 1.00 0.00 O ATOM 231 CB SER A 16 -14.824 6.697 5.665 1.00 0.00 C ATOM 232 OG SER A 16 -13.788 6.166 4.850 1.00 0.00 O ATOM 0 H SER A 16 -15.007 3.801 6.013 1.00 0.00 H new ATOM 0 HA SER A 16 -16.776 6.147 6.376 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.212 7.613 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.424 6.964 6.643 1.00 0.00 H new ATOM 0 HG SER A 16 -13.126 5.716 5.415 1.00 0.00 H new ATOM 238 N GLU A 17 -17.147 6.162 3.759 1.00 0.00 N ATOM 239 CA GLU A 17 -17.704 5.831 2.437 1.00 0.00 C ATOM 240 C GLU A 17 -16.609 5.548 1.395 1.00 0.00 C ATOM 241 O GLU A 17 -16.717 4.599 0.618 1.00 0.00 O ATOM 242 CB GLU A 17 -18.613 6.985 1.996 1.00 0.00 C ATOM 243 CG GLU A 17 -19.384 6.657 0.714 1.00 0.00 C ATOM 244 CD GLU A 17 -20.298 7.806 0.312 1.00 0.00 C ATOM 245 OE1 GLU A 17 -19.949 8.724 -0.427 1.00 0.00 O ATOM 246 OE2 GLU A 17 -21.543 7.692 0.871 1.00 0.00 O ATOM 0 H GLU A 17 -17.298 7.124 4.063 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.282 4.910 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.319 7.214 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.011 7.879 1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -18.681 6.448 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.975 5.754 0.863 1.00 0.00 H new ATOM 254 N ALA A 18 -15.552 6.355 1.371 1.00 0.00 N ATOM 255 CA ALA A 18 -14.456 6.114 0.421 1.00 0.00 C ATOM 256 C ALA A 18 -13.697 4.814 0.719 1.00 0.00 C ATOM 257 O ALA A 18 -13.425 4.027 -0.189 1.00 0.00 O ATOM 258 CB ALA A 18 -13.510 7.315 0.458 1.00 0.00 C ATOM 0 H ALA A 18 -15.426 7.164 1.980 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.880 5.996 -0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.690 7.154 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.055 8.216 0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.110 7.432 1.465 1.00 0.00 H new ATOM 264 N ASN A 19 -13.366 4.565 1.984 1.00 0.00 N ATOM 265 CA ASN A 19 -12.697 3.304 2.342 1.00 0.00 C ATOM 266 C ASN A 19 -13.594 2.069 2.118 1.00 0.00 C ATOM 267 O ASN A 19 -13.103 0.991 1.783 1.00 0.00 O ATOM 268 CB ASN A 19 -12.224 3.406 3.796 1.00 0.00 C ATOM 269 CG ASN A 19 -11.275 2.275 4.184 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.659 1.113 4.293 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.014 2.600 4.401 1.00 0.00 N ATOM 0 H ASN A 19 -13.542 5.198 2.765 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.841 3.159 1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.724 4.363 3.945 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.090 3.392 4.458 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.340 1.881 4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.714 3.570 4.306 1.00 0.00 H new ATOM 278 N LEU A 20 -14.908 2.211 2.276 1.00 0.00 N ATOM 279 CA LEU A 20 -15.823 1.096 1.989 1.00 0.00 C ATOM 280 C LEU A 20 -15.809 0.697 0.503 1.00 0.00 C ATOM 281 O LEU A 20 -15.816 -0.490 0.180 1.00 0.00 O ATOM 282 CB LEU A 20 -17.229 1.509 2.449 1.00 0.00 C ATOM 283 CG LEU A 20 -18.297 0.426 2.246 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.015 -0.810 3.103 1.00 0.00 C ATOM 285 CD2 LEU A 20 -19.670 0.990 2.611 1.00 0.00 C ATOM 0 H LEU A 20 -15.362 3.067 2.595 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.495 0.210 2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.191 1.773 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.528 2.406 1.907 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.277 0.126 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.792 -1.556 2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.046 -1.228 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.006 -0.528 4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -20.429 0.221 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.668 1.307 3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.894 1.845 1.973 1.00 0.00 H new ATOM 297 N ALA A 21 -15.786 1.668 -0.407 1.00 0.00 N ATOM 298 CA ALA A 21 -15.762 1.343 -1.840 1.00 0.00 C ATOM 299 C ALA A 21 -14.483 0.604 -2.261 1.00 0.00 C ATOM 300 O ALA A 21 -14.545 -0.425 -2.936 1.00 0.00 O ATOM 301 CB ALA A 21 -15.923 2.641 -2.634 1.00 0.00 C ATOM 0 H ALA A 21 -15.783 2.665 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.586 0.661 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.907 2.419 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.872 3.111 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.105 3.319 -2.393 1.00 0.00 H new ATOM 307 N VAL A 22 -13.318 1.107 -1.858 1.00 0.00 N ATOM 308 CA VAL A 22 -12.059 0.424 -2.198 1.00 0.00 C ATOM 309 C VAL A 22 -11.971 -0.983 -1.583 1.00 0.00 C ATOM 310 O VAL A 22 -11.540 -1.924 -2.247 1.00 0.00 O ATOM 311 CB VAL A 22 -10.860 1.314 -1.824 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.753 1.565 -0.319 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.546 0.702 -2.308 1.00 0.00 C ATOM 0 H VAL A 22 -13.213 1.961 -1.310 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.035 0.267 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.037 2.268 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.889 2.198 -0.116 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.658 2.062 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.636 0.614 0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.717 1.353 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.409 -0.277 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.573 0.593 -3.392 1.00 0.00 H new ATOM 323 N SER A 23 -12.395 -1.146 -0.334 1.00 0.00 N ATOM 324 CA SER A 23 -12.400 -2.483 0.281 1.00 0.00 C ATOM 325 C SER A 23 -13.400 -3.448 -0.379 1.00 0.00 C ATOM 326 O SER A 23 -13.171 -4.657 -0.417 1.00 0.00 O ATOM 327 CB SER A 23 -12.691 -2.342 1.777 1.00 0.00 C ATOM 328 OG SER A 23 -13.987 -1.799 1.993 1.00 0.00 O ATOM 0 H SER A 23 -12.733 -0.394 0.266 1.00 0.00 H new ATOM 0 HA SER A 23 -11.415 -2.923 0.127 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.616 -3.316 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.941 -1.699 2.238 1.00 0.00 H new ATOM 0 HG SER A 23 -14.342 -1.454 1.147 1.00 0.00 H new ATOM 334 N LYS A 24 -14.498 -2.926 -0.919 1.00 0.00 N ATOM 335 CA LYS A 24 -15.467 -3.776 -1.627 1.00 0.00 C ATOM 336 C LYS A 24 -14.909 -4.371 -2.933 1.00 0.00 C ATOM 337 O LYS A 24 -15.423 -5.383 -3.411 1.00 0.00 O ATOM 338 CB LYS A 24 -16.725 -2.932 -1.886 1.00 0.00 C ATOM 339 CG LYS A 24 -17.899 -3.725 -2.475 1.00 0.00 C ATOM 340 CD LYS A 24 -18.416 -4.800 -1.515 1.00 0.00 C ATOM 341 CE LYS A 24 -19.629 -5.518 -2.107 1.00 0.00 C ATOM 342 NZ LYS A 24 -20.106 -6.549 -1.173 1.00 0.00 N ATOM 0 H LYS A 24 -14.742 -1.936 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.703 -4.639 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.043 -2.475 -0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.471 -2.120 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.710 -3.040 -2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.586 -4.194 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.625 -5.521 -1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.687 -4.344 -0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -20.425 -4.801 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.363 -5.974 -3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.931 -7.033 -1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.348 -7.240 -1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.377 -6.104 -0.273 1.00 0.00 H new ATOM 353 N GLU A 25 -13.968 -3.692 -3.589 1.00 0.00 N ATOM 354 CA GLU A 25 -13.236 -4.378 -4.668 1.00 0.00 C ATOM 355 C GLU A 25 -12.037 -5.134 -4.082 1.00 0.00 C ATOM 356 O GLU A 25 -12.042 -6.364 -4.092 1.00 0.00 O ATOM 357 CB GLU A 25 -12.850 -3.420 -5.802 1.00 0.00 C ATOM 358 CG GLU A 25 -14.080 -2.839 -6.505 1.00 0.00 C ATOM 359 CD GLU A 25 -13.677 -1.902 -7.634 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.552 -2.262 -8.803 1.00 0.00 O ATOM 361 OE2 GLU A 25 -13.474 -0.622 -7.191 1.00 0.00 O ATOM 0 H GLU A 25 -13.701 -2.724 -3.412 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.896 -5.113 -5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -12.245 -2.608 -5.400 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.233 -3.948 -6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.692 -3.649 -6.902 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -14.694 -2.300 -5.783 1.00 0.00 H new ATOM 369 N CYS A 26 -11.075 -4.424 -3.489 1.00 0.00 N ATOM 370 CA CYS A 26 -9.832 -5.069 -3.014 1.00 0.00 C ATOM 371 C CYS A 26 -9.980 -6.476 -2.409 1.00 0.00 C ATOM 372 O CYS A 26 -9.229 -7.388 -2.753 1.00 0.00 O ATOM 373 CB CYS A 26 -9.208 -4.159 -1.950 1.00 0.00 C ATOM 374 SG CYS A 26 -8.750 -2.575 -2.676 1.00 0.00 S ATOM 0 H CYS A 26 -11.123 -3.418 -3.324 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.217 -5.203 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.915 -4.003 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.328 -4.639 -1.521 1.00 0.00 H new ATOM 379 N ARG A 27 -10.944 -6.648 -1.505 1.00 0.00 N ATOM 380 CA ARG A 27 -11.165 -7.949 -0.844 1.00 0.00 C ATOM 381 C ARG A 27 -11.304 -9.150 -1.797 1.00 0.00 C ATOM 382 O ARG A 27 -10.964 -10.274 -1.428 1.00 0.00 O ATOM 383 CB ARG A 27 -12.421 -7.799 0.025 1.00 0.00 C ATOM 384 CG ARG A 27 -12.705 -9.032 0.890 1.00 0.00 C ATOM 385 CD ARG A 27 -13.960 -8.810 1.736 1.00 0.00 C ATOM 386 NE ARG A 27 -14.265 -9.998 2.546 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.985 -11.003 2.053 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.449 -10.987 0.816 1.00 0.00 N ATOM 389 NH2 ARG A 27 -15.242 -12.042 2.820 1.00 0.00 N ATOM 0 H ARG A 27 -11.585 -5.912 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.276 -8.182 -0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.307 -6.928 0.671 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.280 -7.608 -0.618 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.837 -9.908 0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.852 -9.234 1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.816 -7.948 2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -14.805 -8.581 1.087 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.918 -10.053 3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.258 -10.189 0.210 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.998 -11.773 0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.891 -12.069 3.777 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.792 -12.820 2.457 1.00 0.00 H new ATOM 402 N ASP A 28 -11.799 -8.936 -3.013 1.00 0.00 N ATOM 403 CA ASP A 28 -11.893 -10.031 -3.994 1.00 0.00 C ATOM 404 C ASP A 28 -10.547 -10.713 -4.298 1.00 0.00 C ATOM 405 O ASP A 28 -10.515 -11.901 -4.622 1.00 0.00 O ATOM 406 CB ASP A 28 -12.507 -9.489 -5.291 1.00 0.00 C ATOM 407 CG ASP A 28 -13.954 -9.042 -5.112 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.304 -7.863 -5.107 1.00 0.00 O ATOM 409 OD2 ASP A 28 -14.805 -10.105 -4.967 1.00 0.00 O ATOM 0 H ASP A 28 -12.138 -8.033 -3.346 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.526 -10.800 -3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.912 -8.648 -5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.461 -10.260 -6.060 1.00 0.00 H new ATOM 415 N GLN A 29 -9.433 -9.991 -4.194 1.00 0.00 N ATOM 416 CA GLN A 29 -8.117 -10.624 -4.370 1.00 0.00 C ATOM 417 C GLN A 29 -7.787 -11.532 -3.173 1.00 0.00 C ATOM 418 O GLN A 29 -8.542 -11.635 -2.205 1.00 0.00 O ATOM 419 CB GLN A 29 -7.043 -9.535 -4.543 1.00 0.00 C ATOM 420 CG GLN A 29 -7.070 -8.847 -5.916 1.00 0.00 C ATOM 421 CD GLN A 29 -8.253 -7.903 -6.109 1.00 0.00 C ATOM 422 OE1 GLN A 29 -8.351 -6.852 -5.480 1.00 0.00 O ATOM 423 NE2 GLN A 29 -9.163 -8.257 -6.997 1.00 0.00 N ATOM 0 H GLN A 29 -9.407 -8.991 -3.994 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.137 -11.247 -5.264 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.176 -8.781 -3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.060 -9.980 -4.390 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.145 -8.287 -6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.096 -9.610 -6.694 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.063 -9.134 -7.508 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.967 -7.654 -7.172 1.00 0.00 H new ATOM 432 N GLY A 30 -6.655 -12.225 -3.248 1.00 0.00 N ATOM 433 CA GLY A 30 -6.319 -13.213 -2.215 1.00 0.00 C ATOM 434 C GLY A 30 -6.104 -12.594 -0.833 1.00 0.00 C ATOM 435 O GLY A 30 -5.219 -11.763 -0.629 1.00 0.00 O ATOM 0 H GLY A 30 -5.965 -12.129 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.119 -13.951 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.415 -13.745 -2.512 1.00 0.00 H new ATOM 439 N LYS A 31 -6.915 -13.023 0.126 1.00 0.00 N ATOM 440 CA LYS A 31 -6.799 -12.495 1.490 1.00 0.00 C ATOM 441 C LYS A 31 -5.722 -13.264 2.262 1.00 0.00 C ATOM 442 O LYS A 31 -5.969 -14.328 2.831 1.00 0.00 O ATOM 443 CB LYS A 31 -8.175 -12.613 2.159 1.00 0.00 C ATOM 444 CG LYS A 31 -8.204 -11.962 3.546 1.00 0.00 C ATOM 445 CD LYS A 31 -9.565 -12.119 4.230 1.00 0.00 C ATOM 446 CE LYS A 31 -10.673 -11.356 3.501 1.00 0.00 C ATOM 447 NZ LYS A 31 -11.931 -11.462 4.255 1.00 0.00 N ATOM 0 H LYS A 31 -7.648 -13.721 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.495 -11.448 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.927 -12.144 1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.444 -13.665 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.431 -12.409 4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.966 -10.902 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.826 -13.176 4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.496 -11.762 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.393 -10.309 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.805 -11.760 2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.705 -11.709 3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.839 -12.201 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.140 -10.551 4.712 1.00 0.00 H new ATOM 458 N LEU A 32 -4.516 -12.710 2.278 1.00 0.00 N ATOM 459 CA LEU A 32 -3.399 -13.370 2.973 1.00 0.00 C ATOM 460 C LEU A 32 -2.951 -12.552 4.192 1.00 0.00 C ATOM 461 O LEU A 32 -2.713 -13.103 5.267 1.00 0.00 O ATOM 462 CB LEU A 32 -2.221 -13.552 2.003 1.00 0.00 C ATOM 463 CG LEU A 32 -2.545 -14.436 0.790 1.00 0.00 C ATOM 464 CD1 LEU A 32 -1.358 -14.435 -0.174 1.00 0.00 C ATOM 465 CD2 LEU A 32 -2.850 -15.875 1.213 1.00 0.00 C ATOM 0 H LEU A 32 -4.281 -11.824 1.830 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.738 -14.345 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.899 -12.572 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.381 -13.988 2.544 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.429 -14.028 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.588 -15.063 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.162 -13.416 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.476 -14.825 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.075 -16.474 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.984 -16.295 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.708 -15.883 1.885 1.00 0.00 H new ATOM 477 N GLY A 33 -2.809 -11.241 4.030 1.00 0.00 N ATOM 478 CA GLY A 33 -2.341 -10.406 5.138 1.00 0.00 C ATOM 479 C GLY A 33 -2.114 -8.987 4.633 1.00 0.00 C ATOM 480 O GLY A 33 -3.024 -8.158 4.639 1.00 0.00 O ATOM 0 H GLY A 33 -3.005 -10.739 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.075 -10.405 5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.416 -10.811 5.549 1.00 0.00 H new ATOM 484 N ASP A 34 -0.905 -8.716 4.152 1.00 0.00 N ATOM 485 CA ASP A 34 -0.646 -7.425 3.496 1.00 0.00 C ATOM 486 C ASP A 34 -0.656 -7.590 1.965 1.00 0.00 C ATOM 487 O ASP A 34 0.192 -7.053 1.251 1.00 0.00 O ATOM 488 CB ASP A 34 0.692 -6.886 4.020 1.00 0.00 C ATOM 489 CG ASP A 34 0.939 -5.441 3.599 1.00 0.00 C ATOM 490 OD1 ASP A 34 0.272 -4.493 4.010 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.983 -5.333 2.718 1.00 0.00 O ATOM 0 H ASP A 34 -0.106 -9.348 4.198 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.430 -6.705 3.731 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.707 -6.953 5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.503 -7.513 3.651 1.00 0.00 H new ATOM 497 N ASP A 35 -1.641 -8.319 1.449 1.00 0.00 N ATOM 498 CA ASP A 35 -1.740 -8.526 -0.005 1.00 0.00 C ATOM 499 C ASP A 35 -2.711 -7.536 -0.678 1.00 0.00 C ATOM 500 O ASP A 35 -3.020 -7.671 -1.862 1.00 0.00 O ATOM 501 CB ASP A 35 -2.197 -9.976 -0.215 1.00 0.00 C ATOM 502 CG ASP A 35 -2.100 -10.430 -1.667 1.00 0.00 C ATOM 503 OD1 ASP A 35 -3.078 -10.581 -2.397 1.00 0.00 O ATOM 504 OD2 ASP A 35 -0.804 -10.651 -2.049 1.00 0.00 O ATOM 0 H ASP A 35 -2.372 -8.771 1.998 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.772 -8.344 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.591 -10.635 0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.228 -10.078 0.123 1.00 0.00 H new ATOM 510 N PHE A 36 -3.269 -6.596 0.083 1.00 0.00 N ATOM 511 CA PHE A 36 -4.012 -5.491 -0.548 1.00 0.00 C ATOM 512 C PHE A 36 -3.180 -4.200 -0.654 1.00 0.00 C ATOM 513 O PHE A 36 -3.645 -3.223 -1.239 1.00 0.00 O ATOM 514 CB PHE A 36 -5.353 -5.269 0.164 1.00 0.00 C ATOM 515 CG PHE A 36 -6.144 -6.560 0.311 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.699 -7.156 -0.774 1.00 0.00 C ATOM 517 CD2 PHE A 36 -6.233 -7.158 1.526 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.337 -8.345 -0.643 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.871 -8.346 1.654 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.427 -8.936 0.571 1.00 0.00 C ATOM 0 H PHE A 36 -3.228 -6.569 1.102 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.225 -5.782 -1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.173 -4.841 1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.944 -4.544 -0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.633 -6.683 -1.743 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.794 -6.686 2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.774 -8.821 -1.508 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.936 -8.822 2.621 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.943 -9.879 0.675 1.00 0.00 H new ATOM 530 N HIS A 37 -1.943 -4.215 -0.152 1.00 0.00 N ATOM 531 CA HIS A 37 -1.082 -3.016 -0.124 1.00 0.00 C ATOM 532 C HIS A 37 -1.236 -2.039 -1.304 1.00 0.00 C ATOM 533 O HIS A 37 -1.473 -0.847 -1.108 1.00 0.00 O ATOM 534 CB HIS A 37 0.354 -3.561 -0.058 1.00 0.00 C ATOM 535 CG HIS A 37 1.389 -2.503 0.267 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.595 -1.989 1.540 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.317 -1.983 -0.647 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.663 -1.173 1.261 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.164 -1.100 -0.011 1.00 0.00 N ATOM 0 H HIS A 37 -1.507 -5.047 0.245 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.371 -2.404 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.401 -4.347 0.695 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.604 -4.020 -1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.362 -2.237 -1.696 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.110 -0.585 2.049 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.940 -0.551 -0.381 1.00 0.00 H new ATOM 547 N ARG A 38 -1.100 -2.539 -2.531 1.00 0.00 N ATOM 548 CA ARG A 38 -1.262 -1.673 -3.707 1.00 0.00 C ATOM 549 C ARG A 38 -2.720 -1.218 -3.859 1.00 0.00 C ATOM 550 O ARG A 38 -2.995 -0.023 -3.818 1.00 0.00 O ATOM 551 CB ARG A 38 -0.751 -2.420 -4.946 1.00 0.00 C ATOM 552 CG ARG A 38 -0.743 -1.530 -6.195 1.00 0.00 C ATOM 553 CD ARG A 38 -0.216 -2.273 -7.425 1.00 0.00 C ATOM 554 NE ARG A 38 1.206 -2.604 -7.261 1.00 0.00 N ATOM 555 CZ ARG A 38 1.867 -3.259 -8.209 1.00 0.00 C ATOM 556 NH1 ARG A 38 1.279 -3.637 -9.331 1.00 0.00 N ATOM 557 NH2 ARG A 38 3.141 -3.538 -8.026 1.00 0.00 N ATOM 0 H ARG A 38 -0.884 -3.514 -2.739 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.672 -0.765 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.258 -2.787 -4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.379 -3.292 -5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.754 -1.173 -6.392 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.125 -0.651 -6.010 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.792 -3.186 -7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.351 -1.657 -8.314 1.00 0.00 H new ATOM 0 HE ARG A 38 1.692 -2.327 -6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.293 -3.427 -9.486 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.811 -4.139 -10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.607 -3.252 -7.165 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.661 -4.040 -8.745 1.00 0.00 H new ATOM 570 N CYS A 39 -3.656 -2.158 -3.962 1.00 0.00 N ATOM 571 CA CYS A 39 -5.074 -1.813 -4.185 1.00 0.00 C ATOM 572 C CYS A 39 -5.641 -0.595 -3.425 1.00 0.00 C ATOM 573 O CYS A 39 -6.570 0.054 -3.905 1.00 0.00 O ATOM 574 CB CYS A 39 -5.875 -3.048 -3.760 1.00 0.00 C ATOM 575 SG CYS A 39 -7.593 -2.886 -4.276 1.00 0.00 S ATOM 0 H CYS A 39 -3.470 -3.159 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.154 -1.527 -5.234 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.438 -3.943 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.823 -3.169 -2.678 1.00 0.00 H new ATOM 580 N CYS A 40 -5.234 -0.413 -2.169 1.00 0.00 N ATOM 581 CA CYS A 40 -5.612 0.812 -1.439 1.00 0.00 C ATOM 582 C CYS A 40 -4.643 2.003 -1.559 1.00 0.00 C ATOM 583 O CYS A 40 -5.013 3.122 -1.205 1.00 0.00 O ATOM 584 CB CYS A 40 -5.933 0.467 0.015 1.00 0.00 C ATOM 585 SG CYS A 40 -7.444 -0.508 0.084 1.00 0.00 S ATOM 0 H CYS A 40 -4.660 -1.072 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.505 1.186 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.108 -0.091 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.050 1.380 0.599 1.00 0.00 H new ATOM 590 N GLU A 41 -3.367 1.773 -1.843 1.00 0.00 N ATOM 591 CA GLU A 41 -2.468 2.916 -2.107 1.00 0.00 C ATOM 592 C GLU A 41 -2.459 3.407 -3.564 1.00 0.00 C ATOM 593 O GLU A 41 -2.032 4.532 -3.821 1.00 0.00 O ATOM 594 CB GLU A 41 -1.052 2.613 -1.608 1.00 0.00 C ATOM 595 CG GLU A 41 -1.023 2.430 -0.089 1.00 0.00 C ATOM 596 CD GLU A 41 0.348 1.975 0.384 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.155 2.711 0.949 1.00 0.00 O ATOM 598 OE2 GLU A 41 0.565 0.653 0.104 1.00 0.00 O ATOM 0 H GLU A 41 -2.934 0.851 -1.898 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.880 3.750 -1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.679 1.710 -2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.383 3.426 -1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.285 3.369 0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.774 1.697 0.206 1.00 0.00 H new ATOM 606 N GLU A 42 -2.779 2.555 -4.533 1.00 0.00 N ATOM 607 CA GLU A 42 -2.896 3.041 -5.918 1.00 0.00 C ATOM 608 C GLU A 42 -4.349 3.355 -6.300 1.00 0.00 C ATOM 609 O GLU A 42 -4.602 4.369 -6.950 1.00 0.00 O ATOM 610 CB GLU A 42 -2.203 2.040 -6.855 1.00 0.00 C ATOM 611 CG GLU A 42 -2.003 2.549 -8.290 1.00 0.00 C ATOM 612 CD GLU A 42 -3.283 2.574 -9.118 1.00 0.00 C ATOM 613 OE1 GLU A 42 -3.737 3.595 -9.632 1.00 0.00 O ATOM 614 OE2 GLU A 42 -3.851 1.332 -9.225 1.00 0.00 O ATOM 0 H GLU A 42 -2.958 1.559 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.384 3.998 -6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.231 1.781 -6.435 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.791 1.123 -6.886 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.585 3.555 -8.254 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.270 1.917 -8.791 1.00 0.00 H new ATOM 622 N GLN A 43 -5.296 2.468 -6.003 1.00 0.00 N ATOM 623 CA GLN A 43 -6.707 2.850 -6.166 1.00 0.00 C ATOM 624 C GLN A 43 -7.318 3.258 -4.819 1.00 0.00 C ATOM 625 O GLN A 43 -8.069 2.494 -4.215 1.00 0.00 O ATOM 626 CB GLN A 43 -7.461 1.709 -6.861 1.00 0.00 C ATOM 627 CG GLN A 43 -8.909 2.064 -7.219 1.00 0.00 C ATOM 628 CD GLN A 43 -8.997 3.180 -8.254 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.658 3.006 -9.423 1.00 0.00 O ATOM 630 NE2 GLN A 43 -9.459 4.346 -7.840 1.00 0.00 N ATOM 0 H GLN A 43 -5.131 1.521 -5.663 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.790 3.729 -6.805 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.927 1.432 -7.770 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.459 0.834 -6.211 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.413 1.177 -7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.439 2.367 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.735 4.469 -6.866 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.540 5.124 -8.495 1.00 0.00 H new ATOM 639 N CYS A 44 -6.902 4.417 -4.309 1.00 0.00 N ATOM 640 CA CYS A 44 -7.617 5.047 -3.183 1.00 0.00 C ATOM 641 C CYS A 44 -6.749 6.201 -2.671 1.00 0.00 C ATOM 642 O CYS A 44 -7.055 7.370 -2.906 1.00 0.00 O ATOM 643 CB CYS A 44 -8.057 4.112 -2.047 1.00 0.00 C ATOM 644 SG CYS A 44 -8.615 5.086 -0.640 1.00 0.00 S ATOM 0 H CYS A 44 -6.090 4.936 -4.645 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.572 5.400 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.859 3.459 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.228 3.469 -1.751 1.00 0.00 H new