USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=5 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 Set 1.1: A 19 ASN : amide:sc= 0.654 K(o=1.8,f=-0.16) USER MOD Set 1.2: A 23 SER OG : rot -99:sc= 1.16 USER MOD Set 2.1: A 13 THR OG1 : rot 157:sc= 0.874 USER MOD Set 2.2: A 16 SER OG : rot -59:sc= 0.617 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 43 GLN : amide:sc= -0.0275 X(o=-0.028,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -10.443 -6.957 7.277 1.00 0.00 N ATOM 47 CA LEU A 4 -9.261 -6.318 6.686 1.00 0.00 C ATOM 48 C LEU A 4 -9.745 -5.399 5.560 1.00 0.00 C ATOM 49 O LEU A 4 -10.158 -5.855 4.493 1.00 0.00 O ATOM 50 CB LEU A 4 -8.329 -7.430 6.180 1.00 0.00 C ATOM 51 CG LEU A 4 -6.908 -6.973 5.814 1.00 0.00 C ATOM 52 CD1 LEU A 4 -6.092 -8.202 5.412 1.00 0.00 C ATOM 53 CD2 LEU A 4 -6.874 -5.969 4.660 1.00 0.00 C ATOM 0 HA LEU A 4 -8.704 -5.713 7.402 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.260 -8.202 6.947 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.783 -7.892 5.303 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.494 -6.473 6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.079 -7.896 5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.054 -8.902 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.560 -8.685 4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.842 -5.688 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.312 -6.422 3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.444 -5.081 4.933 1.00 0.00 H new ATOM 65 N TYR A 5 -9.710 -4.095 5.801 1.00 0.00 N ATOM 66 CA TYR A 5 -10.209 -3.147 4.797 1.00 0.00 C ATOM 67 C TYR A 5 -9.219 -1.987 4.670 1.00 0.00 C ATOM 68 O TYR A 5 -9.120 -1.151 5.568 1.00 0.00 O ATOM 69 CB TYR A 5 -11.591 -2.619 5.214 1.00 0.00 C ATOM 70 CG TYR A 5 -12.683 -3.674 5.135 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.241 -3.991 3.939 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.119 -4.289 6.263 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.221 -4.924 3.871 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.097 -5.225 6.194 1.00 0.00 C ATOM 75 CZ TYR A 5 -14.647 -5.543 4.998 1.00 0.00 C ATOM 76 OH TYR A 5 -15.635 -6.489 4.927 1.00 0.00 O ATOM 0 H TYR A 5 -9.353 -3.671 6.657 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.306 -3.650 3.835 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.535 -2.239 6.234 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.860 -1.778 4.575 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.903 -3.498 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -12.686 -4.032 7.218 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -14.663 -5.174 2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -14.438 -5.717 7.093 1.00 0.00 H new ATOM 0 HH TYR A 5 -15.821 -6.835 5.825 1.00 0.00 H new ATOM 86 N CYS A 6 -8.515 -1.949 3.536 1.00 0.00 N ATOM 87 CA CYS A 6 -7.496 -0.916 3.253 1.00 0.00 C ATOM 88 C CYS A 6 -7.462 0.315 4.167 1.00 0.00 C ATOM 89 O CYS A 6 -8.401 1.111 4.206 1.00 0.00 O ATOM 90 CB CYS A 6 -7.727 -0.415 1.823 1.00 0.00 C ATOM 91 SG CYS A 6 -6.999 -1.546 0.630 1.00 0.00 S ATOM 0 H CYS A 6 -8.630 -2.629 2.784 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.543 -1.418 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.796 -0.318 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.291 0.577 1.705 1.00 0.00 H new ATOM 96 N GLN A 7 -6.348 0.507 4.860 1.00 0.00 N ATOM 97 CA GLN A 7 -6.149 1.765 5.588 1.00 0.00 C ATOM 98 C GLN A 7 -4.656 2.103 5.560 1.00 0.00 C ATOM 99 O GLN A 7 -3.904 1.804 6.489 1.00 0.00 O ATOM 100 CB GLN A 7 -6.704 1.643 7.013 1.00 0.00 C ATOM 101 CG GLN A 7 -6.675 2.989 7.745 1.00 0.00 C ATOM 102 CD GLN A 7 -7.312 2.897 9.126 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.479 3.231 9.322 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.551 2.447 10.106 1.00 0.00 N ATOM 0 H GLN A 7 -5.586 -0.166 4.937 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.694 2.582 5.115 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.728 1.270 6.975 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.119 0.912 7.571 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.643 3.327 7.843 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.201 3.737 7.151 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.586 2.176 9.919 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.928 2.370 11.051 1.00 0.00 H new ATOM 113 N ALA A 8 -4.226 2.731 4.471 1.00 0.00 N ATOM 114 CA ALA A 8 -2.810 3.099 4.338 1.00 0.00 C ATOM 115 C ALA A 8 -2.533 4.440 5.040 1.00 0.00 C ATOM 116 O ALA A 8 -3.215 4.812 5.996 1.00 0.00 O ATOM 117 CB ALA A 8 -2.483 3.122 2.840 1.00 0.00 C ATOM 0 H ALA A 8 -4.816 2.993 3.682 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.160 2.374 4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.436 3.392 2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.663 2.135 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.117 3.855 2.340 1.00 0.00 H new ATOM 123 N ILE A 9 -1.512 5.168 4.595 1.00 0.00 N ATOM 124 CA ILE A 9 -1.141 6.418 5.279 1.00 0.00 C ATOM 125 C ILE A 9 -2.184 7.513 5.016 1.00 0.00 C ATOM 126 O ILE A 9 -2.793 8.039 5.948 1.00 0.00 O ATOM 127 CB ILE A 9 0.278 6.854 4.860 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.332 5.758 5.097 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.700 8.139 5.584 1.00 0.00 C ATOM 130 CD1 ILE A 9 1.453 5.319 6.559 1.00 0.00 C ATOM 0 H ILE A 9 -0.937 4.929 3.787 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.127 6.244 6.355 1.00 0.00 H new ATOM 0 HB ILE A 9 0.230 7.042 3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.083 4.890 4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.302 6.120 4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.704 8.421 5.268 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.003 8.941 5.338 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.692 7.969 6.661 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.216 4.545 6.645 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.734 6.174 7.174 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.496 4.925 6.901 1.00 0.00 H new ATOM 142 N GLY A 10 -2.405 7.854 3.752 1.00 0.00 N ATOM 143 CA GLY A 10 -3.450 8.833 3.427 1.00 0.00 C ATOM 144 C GLY A 10 -4.848 8.218 3.500 1.00 0.00 C ATOM 145 O GLY A 10 -5.702 8.702 4.241 1.00 0.00 O ATOM 0 H GLY A 10 -1.894 7.483 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.387 9.674 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.279 9.228 2.426 1.00 0.00 H new ATOM 149 N CYS A 11 -5.043 7.140 2.740 1.00 0.00 N ATOM 150 CA CYS A 11 -6.377 6.541 2.535 1.00 0.00 C ATOM 151 C CYS A 11 -7.371 6.686 3.706 1.00 0.00 C ATOM 152 O CYS A 11 -6.978 6.540 4.865 1.00 0.00 O ATOM 153 CB CYS A 11 -6.130 5.053 2.265 1.00 0.00 C ATOM 154 SG CYS A 11 -7.560 4.348 1.431 1.00 0.00 S ATOM 0 H CYS A 11 -4.292 6.655 2.249 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.855 7.077 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.239 4.927 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.947 4.528 3.203 1.00 0.00 H new ATOM 159 N PRO A 12 -8.657 6.964 3.465 1.00 0.00 N ATOM 160 CA PRO A 12 -9.602 7.253 4.552 1.00 0.00 C ATOM 161 C PRO A 12 -9.888 6.042 5.450 1.00 0.00 C ATOM 162 O PRO A 12 -9.384 4.938 5.242 1.00 0.00 O ATOM 163 CB PRO A 12 -10.837 7.729 3.777 1.00 0.00 C ATOM 164 CG PRO A 12 -10.707 7.116 2.383 1.00 0.00 C ATOM 165 CD PRO A 12 -9.205 7.103 2.115 1.00 0.00 C ATOM 0 HA PRO A 12 -9.225 7.984 5.267 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.756 7.403 4.265 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.872 8.817 3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.126 6.110 2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.239 7.707 1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.913 6.275 1.469 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.869 8.020 1.630 1.00 0.00 H new ATOM 173 N THR A 13 -10.688 6.267 6.486 1.00 0.00 N ATOM 174 CA THR A 13 -10.952 5.203 7.467 1.00 0.00 C ATOM 175 C THR A 13 -11.898 4.142 6.895 1.00 0.00 C ATOM 176 O THR A 13 -12.724 4.415 6.025 1.00 0.00 O ATOM 177 CB THR A 13 -11.566 5.804 8.741 1.00 0.00 C ATOM 178 OG1 THR A 13 -12.773 6.485 8.423 1.00 0.00 O ATOM 179 CG2 THR A 13 -10.614 6.779 9.433 1.00 0.00 C ATOM 0 H THR A 13 -11.159 7.152 6.673 1.00 0.00 H new ATOM 0 HA THR A 13 -10.002 4.725 7.706 1.00 0.00 H new ATOM 0 HB THR A 13 -11.764 4.978 9.424 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.336 6.544 9.223 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.090 7.179 10.328 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.698 6.258 9.711 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.374 7.597 8.754 1.00 0.00 H new ATOM 187 N LEU A 14 -11.789 2.921 7.407 1.00 0.00 N ATOM 188 CA LEU A 14 -12.611 1.819 6.881 1.00 0.00 C ATOM 189 C LEU A 14 -14.109 1.891 7.227 1.00 0.00 C ATOM 190 O LEU A 14 -14.887 1.067 6.747 1.00 0.00 O ATOM 191 CB LEU A 14 -11.997 0.458 7.258 1.00 0.00 C ATOM 192 CG LEU A 14 -11.812 0.099 8.746 1.00 0.00 C ATOM 193 CD1 LEU A 14 -10.743 0.951 9.433 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.113 0.139 9.550 1.00 0.00 C ATOM 0 H LEU A 14 -11.158 2.665 8.167 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.590 1.935 5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.618 -0.317 6.809 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.018 0.397 6.782 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.468 -0.935 8.734 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.657 0.654 10.478 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.785 0.805 8.934 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.024 2.003 9.377 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.908 -0.124 10.588 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.537 1.142 9.507 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.823 -0.573 9.129 1.00 0.00 H new ATOM 206 N TYR A 15 -14.537 2.871 8.016 1.00 0.00 N ATOM 207 CA TYR A 15 -15.979 3.063 8.248 1.00 0.00 C ATOM 208 C TYR A 15 -16.593 4.146 7.342 1.00 0.00 C ATOM 209 O TYR A 15 -17.810 4.178 7.162 1.00 0.00 O ATOM 210 CB TYR A 15 -16.246 3.350 9.734 1.00 0.00 C ATOM 211 CG TYR A 15 -15.563 4.598 10.271 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.139 5.816 10.117 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.385 4.489 10.935 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.534 6.922 10.614 1.00 0.00 C ATOM 215 CE2 TYR A 15 -13.784 5.594 11.438 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.357 6.811 11.275 1.00 0.00 C ATOM 217 OH TYR A 15 -13.746 7.929 11.777 1.00 0.00 O ATOM 0 H TYR A 15 -13.930 3.534 8.498 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.477 2.132 7.977 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -17.321 3.447 9.884 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -15.919 2.492 10.321 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.082 5.905 9.597 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.926 3.520 11.063 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -15.990 7.892 10.483 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.848 5.505 11.969 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.912 7.673 12.223 1.00 0.00 H new ATOM 227 N SER A 16 -15.786 5.035 6.764 1.00 0.00 N ATOM 228 CA SER A 16 -16.341 6.070 5.880 1.00 0.00 C ATOM 229 C SER A 16 -16.716 5.481 4.515 1.00 0.00 C ATOM 230 O SER A 16 -16.074 4.558 4.014 1.00 0.00 O ATOM 231 CB SER A 16 -15.320 7.201 5.726 1.00 0.00 C ATOM 232 OG SER A 16 -14.142 6.730 5.084 1.00 0.00 O ATOM 0 H SER A 16 -14.773 5.065 6.884 1.00 0.00 H new ATOM 0 HA SER A 16 -17.253 6.469 6.324 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.756 8.015 5.146 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.069 7.607 6.706 1.00 0.00 H new ATOM 0 HG SER A 16 -13.747 6.007 5.615 1.00 0.00 H new ATOM 238 N GLU A 17 -17.771 6.022 3.914 1.00 0.00 N ATOM 239 CA GLU A 17 -18.322 5.438 2.677 1.00 0.00 C ATOM 240 C GLU A 17 -17.294 5.283 1.545 1.00 0.00 C ATOM 241 O GLU A 17 -17.283 4.264 0.854 1.00 0.00 O ATOM 242 CB GLU A 17 -19.520 6.305 2.255 1.00 0.00 C ATOM 243 CG GLU A 17 -20.380 5.694 1.140 1.00 0.00 C ATOM 244 CD GLU A 17 -19.749 5.815 -0.242 1.00 0.00 C ATOM 245 OE1 GLU A 17 -19.409 6.887 -0.740 1.00 0.00 O ATOM 246 OE2 GLU A 17 -19.616 4.598 -0.856 1.00 0.00 O ATOM 0 H GLU A 17 -18.261 6.851 4.250 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.636 4.415 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -20.149 6.483 3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.152 7.276 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.555 4.641 1.361 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -21.354 6.184 1.132 1.00 0.00 H new ATOM 254 N ALA A 18 -16.429 6.273 1.345 1.00 0.00 N ATOM 255 CA ALA A 18 -15.430 6.182 0.268 1.00 0.00 C ATOM 256 C ALA A 18 -14.487 4.975 0.398 1.00 0.00 C ATOM 257 O ALA A 18 -14.110 4.367 -0.605 1.00 0.00 O ATOM 258 CB ALA A 18 -14.620 7.480 0.257 1.00 0.00 C ATOM 0 H ALA A 18 -16.393 7.131 1.896 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.968 6.037 -0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.872 7.435 -0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.287 8.324 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.123 7.607 1.219 1.00 0.00 H new ATOM 264 N ASN A 19 -14.099 4.616 1.618 1.00 0.00 N ATOM 265 CA ASN A 19 -13.184 3.482 1.798 1.00 0.00 C ATOM 266 C ASN A 19 -13.837 2.120 1.512 1.00 0.00 C ATOM 267 O ASN A 19 -13.172 1.216 1.007 1.00 0.00 O ATOM 268 CB ASN A 19 -12.628 3.517 3.223 1.00 0.00 C ATOM 269 CG ASN A 19 -11.494 2.515 3.414 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.711 1.323 3.625 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.265 2.984 3.345 1.00 0.00 N ATOM 0 H ASN A 19 -14.392 5.077 2.480 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.382 3.588 1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.268 4.521 3.448 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.428 3.300 3.931 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.471 2.355 3.467 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.107 3.976 3.169 1.00 0.00 H new ATOM 278 N LEU A 20 -15.115 1.939 1.835 1.00 0.00 N ATOM 279 CA LEU A 20 -15.751 0.628 1.614 1.00 0.00 C ATOM 280 C LEU A 20 -15.773 0.216 0.133 1.00 0.00 C ATOM 281 O LEU A 20 -15.701 -0.973 -0.176 1.00 0.00 O ATOM 282 CB LEU A 20 -17.174 0.596 2.193 1.00 0.00 C ATOM 283 CG LEU A 20 -17.207 0.455 3.723 1.00 0.00 C ATOM 284 CD1 LEU A 20 -16.844 1.757 4.435 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.605 0.037 4.178 1.00 0.00 C ATOM 0 H LEU A 20 -15.721 2.654 2.238 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.135 -0.099 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.695 1.510 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.721 -0.235 1.747 1.00 0.00 H new ATOM 0 HG LEU A 20 -16.467 -0.302 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.882 1.605 5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -15.838 2.061 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.553 2.536 4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -18.620 -0.061 5.263 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.328 0.793 3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.865 -0.919 3.724 1.00 0.00 H new ATOM 297 N ALA A 21 -15.841 1.167 -0.794 1.00 0.00 N ATOM 298 CA ALA A 21 -15.751 0.816 -2.218 1.00 0.00 C ATOM 299 C ALA A 21 -14.358 0.287 -2.595 1.00 0.00 C ATOM 300 O ALA A 21 -14.229 -0.797 -3.166 1.00 0.00 O ATOM 301 CB ALA A 21 -16.112 2.050 -3.048 1.00 0.00 C ATOM 0 H ALA A 21 -15.955 2.162 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.453 0.008 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.050 1.806 -4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.127 2.366 -2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.417 2.858 -2.820 1.00 0.00 H new ATOM 307 N VAL A 22 -13.308 1.040 -2.273 1.00 0.00 N ATOM 308 CA VAL A 22 -11.942 0.603 -2.611 1.00 0.00 C ATOM 309 C VAL A 22 -11.496 -0.640 -1.819 1.00 0.00 C ATOM 310 O VAL A 22 -10.838 -1.528 -2.363 1.00 0.00 O ATOM 311 CB VAL A 22 -10.976 1.796 -2.453 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.881 2.311 -1.014 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.570 1.444 -2.944 1.00 0.00 C ATOM 0 H VAL A 22 -13.366 1.936 -1.790 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.928 0.280 -3.652 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.399 2.590 -3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.186 3.149 -0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.865 2.639 -0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.524 1.512 -0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.914 2.306 -2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.182 0.606 -2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.611 1.169 -3.998 1.00 0.00 H new ATOM 323 N SER A 23 -11.842 -0.713 -0.540 1.00 0.00 N ATOM 324 CA SER A 23 -11.387 -1.835 0.294 1.00 0.00 C ATOM 325 C SER A 23 -12.144 -3.146 0.034 1.00 0.00 C ATOM 326 O SER A 23 -11.555 -4.224 0.108 1.00 0.00 O ATOM 327 CB SER A 23 -11.509 -1.439 1.768 1.00 0.00 C ATOM 328 OG SER A 23 -12.860 -1.157 2.107 1.00 0.00 O ATOM 0 H SER A 23 -12.424 -0.027 -0.059 1.00 0.00 H new ATOM 0 HA SER A 23 -10.349 -2.033 0.028 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.133 -2.245 2.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.890 -0.564 1.966 1.00 0.00 H new ATOM 0 HG SER A 23 -13.006 -0.188 2.091 1.00 0.00 H new ATOM 334 N LYS A 24 -13.440 -3.078 -0.258 1.00 0.00 N ATOM 335 CA LYS A 24 -14.219 -4.309 -0.471 1.00 0.00 C ATOM 336 C LYS A 24 -13.791 -5.088 -1.727 1.00 0.00 C ATOM 337 O LYS A 24 -13.904 -6.313 -1.759 1.00 0.00 O ATOM 338 CB LYS A 24 -15.708 -3.941 -0.526 1.00 0.00 C ATOM 339 CG LYS A 24 -16.648 -5.150 -0.614 1.00 0.00 C ATOM 340 CD LYS A 24 -16.558 -6.050 0.621 1.00 0.00 C ATOM 341 CE LYS A 24 -17.575 -7.188 0.543 1.00 0.00 C ATOM 342 NZ LYS A 24 -17.445 -8.056 1.723 1.00 0.00 N ATOM 0 H LYS A 24 -13.968 -2.211 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.027 -4.982 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.961 -3.361 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.881 -3.296 -1.388 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.674 -4.801 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.405 -5.732 -1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.552 -6.461 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.736 -5.459 1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.585 -6.782 0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.416 -7.768 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.139 -8.828 1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.485 -8.455 1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.618 -7.499 2.584 1.00 0.00 H new ATOM 353 N GLU A 25 -13.294 -4.409 -2.758 1.00 0.00 N ATOM 354 CA GLU A 25 -12.841 -5.119 -3.965 1.00 0.00 C ATOM 355 C GLU A 25 -11.714 -6.121 -3.662 1.00 0.00 C ATOM 356 O GLU A 25 -11.809 -7.296 -4.018 1.00 0.00 O ATOM 357 CB GLU A 25 -12.410 -4.074 -5.002 1.00 0.00 C ATOM 358 CG GLU A 25 -12.077 -4.706 -6.358 1.00 0.00 C ATOM 359 CD GLU A 25 -11.677 -3.647 -7.374 1.00 0.00 C ATOM 360 OE1 GLU A 25 -12.465 -3.136 -8.168 1.00 0.00 O ATOM 361 OE2 GLU A 25 -10.345 -3.338 -7.296 1.00 0.00 O ATOM 0 H GLU A 25 -13.193 -3.394 -2.790 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.663 -5.715 -4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.207 -3.342 -5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.539 -3.534 -4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.266 -5.424 -6.238 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -12.941 -5.260 -6.726 1.00 0.00 H new ATOM 369 N CYS A 26 -10.651 -5.675 -2.998 1.00 0.00 N ATOM 370 CA CYS A 26 -9.555 -6.594 -2.653 1.00 0.00 C ATOM 371 C CYS A 26 -9.879 -7.506 -1.461 1.00 0.00 C ATOM 372 O CYS A 26 -9.414 -8.645 -1.417 1.00 0.00 O ATOM 373 CB CYS A 26 -8.289 -5.773 -2.399 1.00 0.00 C ATOM 374 SG CYS A 26 -7.679 -5.153 -3.977 1.00 0.00 S ATOM 0 H CYS A 26 -10.520 -4.711 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.402 -7.269 -3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.505 -4.944 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.530 -6.388 -1.915 1.00 0.00 H new ATOM 379 N ARG A 27 -10.677 -7.054 -0.497 1.00 0.00 N ATOM 380 CA ARG A 27 -11.073 -7.951 0.603 1.00 0.00 C ATOM 381 C ARG A 27 -11.965 -9.106 0.120 1.00 0.00 C ATOM 382 O ARG A 27 -11.767 -10.254 0.516 1.00 0.00 O ATOM 383 CB ARG A 27 -11.754 -7.126 1.704 1.00 0.00 C ATOM 384 CG ARG A 27 -12.219 -7.964 2.903 1.00 0.00 C ATOM 385 CD ARG A 27 -11.088 -8.790 3.523 1.00 0.00 C ATOM 386 NE ARG A 27 -11.544 -9.458 4.749 1.00 0.00 N ATOM 387 CZ ARG A 27 -12.200 -10.614 4.703 1.00 0.00 C ATOM 388 NH1 ARG A 27 -12.481 -11.211 3.559 1.00 0.00 N ATOM 389 NH2 ARG A 27 -12.581 -11.177 5.831 1.00 0.00 N ATOM 0 H ARG A 27 -11.055 -6.108 -0.447 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.177 -8.419 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.061 -6.361 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.613 -6.608 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.638 -7.303 3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.019 -8.633 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.739 -9.533 2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.240 -8.143 3.749 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.354 -9.027 5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.193 -10.786 2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.986 -12.097 3.557 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.372 -10.726 6.722 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.085 -12.064 5.814 1.00 0.00 H new ATOM 402 N ASP A 28 -12.941 -8.822 -0.738 1.00 0.00 N ATOM 403 CA ASP A 28 -13.798 -9.891 -1.269 1.00 0.00 C ATOM 404 C ASP A 28 -13.026 -10.848 -2.193 1.00 0.00 C ATOM 405 O ASP A 28 -13.185 -12.065 -2.103 1.00 0.00 O ATOM 406 CB ASP A 28 -14.980 -9.240 -1.995 1.00 0.00 C ATOM 407 CG ASP A 28 -16.034 -10.256 -2.419 1.00 0.00 C ATOM 408 OD1 ASP A 28 -16.960 -10.612 -1.693 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.822 -10.715 -3.692 1.00 0.00 O ATOM 0 H ASP A 28 -13.160 -7.885 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 28 -14.161 -10.504 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -15.438 -8.496 -1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.615 -8.711 -2.875 1.00 0.00 H new ATOM 415 N GLN A 29 -12.195 -10.309 -3.082 1.00 0.00 N ATOM 416 CA GLN A 29 -11.369 -11.166 -3.940 1.00 0.00 C ATOM 417 C GLN A 29 -9.899 -10.827 -3.690 1.00 0.00 C ATOM 418 O GLN A 29 -9.368 -9.836 -4.192 1.00 0.00 O ATOM 419 CB GLN A 29 -11.770 -10.927 -5.399 1.00 0.00 C ATOM 420 CG GLN A 29 -11.047 -11.877 -6.359 1.00 0.00 C ATOM 421 CD GLN A 29 -11.481 -11.644 -7.801 1.00 0.00 C ATOM 422 OE1 GLN A 29 -10.951 -10.787 -8.505 1.00 0.00 O ATOM 423 NE2 GLN A 29 -12.452 -12.408 -8.264 1.00 0.00 N ATOM 0 H GLN A 29 -12.074 -9.307 -3.229 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.519 -12.222 -3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.847 -11.057 -5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.545 -9.896 -5.672 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.970 -11.733 -6.274 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.254 -12.909 -6.077 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.877 -13.113 -7.662 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.777 -12.294 -9.224 1.00 0.00 H new ATOM 432 N GLY A 30 -9.242 -11.653 -2.887 1.00 0.00 N ATOM 433 CA GLY A 30 -7.855 -11.358 -2.511 1.00 0.00 C ATOM 434 C GLY A 30 -7.433 -12.154 -1.278 1.00 0.00 C ATOM 435 O GLY A 30 -6.439 -12.876 -1.322 1.00 0.00 O ATOM 0 H GLY A 30 -9.628 -12.510 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.192 -11.594 -3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.749 -10.292 -2.312 1.00 0.00 H new ATOM 439 N LYS A 31 -8.223 -12.031 -0.207 1.00 0.00 N ATOM 440 CA LYS A 31 -7.852 -12.546 1.130 1.00 0.00 C ATOM 441 C LYS A 31 -6.684 -13.543 1.193 1.00 0.00 C ATOM 442 O LYS A 31 -6.835 -14.735 0.920 1.00 0.00 O ATOM 443 CB LYS A 31 -9.116 -13.213 1.692 1.00 0.00 C ATOM 444 CG LYS A 31 -8.974 -13.582 3.173 1.00 0.00 C ATOM 445 CD LYS A 31 -10.228 -14.292 3.684 1.00 0.00 C ATOM 446 CE LYS A 31 -10.079 -14.663 5.160 1.00 0.00 C ATOM 447 NZ LYS A 31 -11.277 -15.381 5.621 1.00 0.00 N ATOM 0 H LYS A 31 -9.135 -11.575 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.488 -11.694 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.964 -12.540 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.336 -14.112 1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.106 -14.227 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.797 -12.681 3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.096 -13.646 3.553 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.408 -15.191 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.195 -15.286 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.932 -13.763 5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.168 -15.630 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.113 -14.773 5.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.399 -16.249 5.061 1.00 0.00 H new ATOM 458 N LEU A 32 -5.508 -13.046 1.560 1.00 0.00 N ATOM 459 CA LEU A 32 -4.330 -13.921 1.645 1.00 0.00 C ATOM 460 C LEU A 32 -3.253 -13.264 2.517 1.00 0.00 C ATOM 461 O LEU A 32 -2.860 -13.807 3.550 1.00 0.00 O ATOM 462 CB LEU A 32 -3.810 -14.230 0.229 1.00 0.00 C ATOM 463 CG LEU A 32 -2.617 -15.195 0.207 1.00 0.00 C ATOM 464 CD1 LEU A 32 -3.008 -16.579 0.731 1.00 0.00 C ATOM 465 CD2 LEU A 32 -2.096 -15.326 -1.224 1.00 0.00 C ATOM 0 H LEU A 32 -5.340 -12.069 1.799 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.604 -14.866 2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.621 -14.656 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.520 -13.297 -0.254 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.841 -14.790 0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.140 -17.238 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.363 -16.492 1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.800 -16.994 0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.248 -16.011 -1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.888 -15.712 -1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.779 -14.348 -1.587 1.00 0.00 H new ATOM 477 N GLY A 33 -2.750 -12.108 2.096 1.00 0.00 N ATOM 478 CA GLY A 33 -1.639 -11.481 2.819 1.00 0.00 C ATOM 479 C GLY A 33 -0.870 -10.546 1.891 1.00 0.00 C ATOM 480 O GLY A 33 -0.908 -9.325 2.042 1.00 0.00 O ATOM 0 H GLY A 33 -3.080 -11.594 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.020 -10.924 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.971 -12.248 3.210 1.00 0.00 H new ATOM 484 N ASP A 34 -0.181 -11.123 0.911 1.00 0.00 N ATOM 485 CA ASP A 34 0.497 -10.301 -0.101 1.00 0.00 C ATOM 486 C ASP A 34 -0.505 -9.960 -1.208 1.00 0.00 C ATOM 487 O ASP A 34 -0.665 -10.705 -2.173 1.00 0.00 O ATOM 488 CB ASP A 34 1.702 -11.062 -0.670 1.00 0.00 C ATOM 489 CG ASP A 34 2.783 -11.298 0.377 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.924 -12.360 0.980 1.00 0.00 O ATOM 491 OD2 ASP A 34 3.569 -10.192 0.561 1.00 0.00 O ATOM 0 H ASP A 34 -0.075 -12.130 0.792 1.00 0.00 H new ATOM 0 HA ASP A 34 0.863 -9.378 0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.369 -12.021 -1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.123 -10.500 -1.504 1.00 0.00 H new ATOM 497 N ASP A 35 -1.257 -8.891 -0.957 1.00 0.00 N ATOM 498 CA ASP A 35 -2.103 -8.265 -1.997 1.00 0.00 C ATOM 499 C ASP A 35 -2.979 -7.169 -1.348 1.00 0.00 C ATOM 500 O ASP A 35 -3.955 -6.715 -1.944 1.00 0.00 O ATOM 501 CB ASP A 35 -2.990 -9.255 -2.780 1.00 0.00 C ATOM 502 CG ASP A 35 -3.745 -8.617 -3.942 1.00 0.00 C ATOM 503 OD1 ASP A 35 -4.972 -8.602 -4.023 1.00 0.00 O ATOM 504 OD2 ASP A 35 -2.900 -8.075 -4.875 1.00 0.00 O ATOM 0 H ASP A 35 -1.305 -8.433 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.421 -7.839 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.366 -10.063 -3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.709 -9.705 -2.095 1.00 0.00 H new ATOM 510 N PHE A 36 -2.707 -6.785 -0.102 1.00 0.00 N ATOM 511 CA PHE A 36 -3.360 -5.589 0.453 1.00 0.00 C ATOM 512 C PHE A 36 -2.439 -4.366 0.441 1.00 0.00 C ATOM 513 O PHE A 36 -2.918 -3.238 0.325 1.00 0.00 O ATOM 514 CB PHE A 36 -3.954 -5.882 1.834 1.00 0.00 C ATOM 515 CG PHE A 36 -5.035 -6.940 1.722 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.263 -6.600 1.257 1.00 0.00 C ATOM 517 CD2 PHE A 36 -4.755 -8.237 2.006 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.203 -7.555 1.066 1.00 0.00 C ATOM 519 CE2 PHE A 36 -5.696 -9.191 1.810 1.00 0.00 C ATOM 520 CZ PHE A 36 -6.917 -8.851 1.332 1.00 0.00 C ATOM 0 H PHE A 36 -2.062 -7.262 0.528 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.192 -5.329 -0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.170 -6.222 2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.370 -4.969 2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.491 -5.567 1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.782 -8.508 2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.182 -7.283 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.473 -10.223 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.662 -9.614 1.163 1.00 0.00 H new ATOM 530 N HIS A 37 -1.127 -4.548 0.548 1.00 0.00 N ATOM 531 CA HIS A 37 -0.228 -3.386 0.502 1.00 0.00 C ATOM 532 C HIS A 37 -0.183 -2.783 -0.910 1.00 0.00 C ATOM 533 O HIS A 37 -0.377 -1.580 -1.087 1.00 0.00 O ATOM 534 CB HIS A 37 1.162 -3.794 1.006 1.00 0.00 C ATOM 535 CG HIS A 37 2.050 -2.586 1.237 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.762 -1.580 2.150 1.00 0.00 N ATOM 537 CD2 HIS A 37 3.255 -2.333 0.566 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.859 -0.784 1.931 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.806 -1.149 1.012 1.00 0.00 N ATOM 0 H HIS A 37 -0.669 -5.452 0.663 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.609 -2.605 1.160 1.00 0.00 H new ATOM 0 HB2 HIS A 37 1.062 -4.356 1.935 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.632 -4.458 0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.689 -2.971 -0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.976 0.135 2.487 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.669 -0.681 0.737 1.00 0.00 H new ATOM 547 N ARG A 38 0.039 -3.614 -1.924 1.00 0.00 N ATOM 548 CA ARG A 38 0.007 -3.121 -3.311 1.00 0.00 C ATOM 549 C ARG A 38 -1.398 -2.689 -3.762 1.00 0.00 C ATOM 550 O ARG A 38 -1.543 -1.678 -4.450 1.00 0.00 O ATOM 551 CB ARG A 38 0.613 -4.177 -4.250 1.00 0.00 C ATOM 552 CG ARG A 38 -0.075 -5.547 -4.182 1.00 0.00 C ATOM 553 CD ARG A 38 0.625 -6.554 -5.095 1.00 0.00 C ATOM 554 NE ARG A 38 0.031 -7.884 -4.914 1.00 0.00 N ATOM 555 CZ ARG A 38 0.457 -8.923 -5.627 1.00 0.00 C ATOM 556 NH1 ARG A 38 1.414 -8.799 -6.529 1.00 0.00 N ATOM 557 NH2 ARG A 38 -0.088 -10.105 -5.428 1.00 0.00 N ATOM 0 H ARG A 38 0.239 -4.609 -1.824 1.00 0.00 H new ATOM 0 HA ARG A 38 0.615 -2.217 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.563 -3.808 -5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.668 -4.300 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.065 -5.913 -3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.120 -5.449 -4.476 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.532 -6.242 -6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.690 -6.587 -4.867 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.718 -8.013 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.846 -7.889 -6.693 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.721 -9.613 -7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.827 -10.215 -4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.229 -10.910 -5.968 1.00 0.00 H new ATOM 570 N CYS A 39 -2.440 -3.426 -3.380 1.00 0.00 N ATOM 571 CA CYS A 39 -3.804 -3.041 -3.772 1.00 0.00 C ATOM 572 C CYS A 39 -4.255 -1.714 -3.151 1.00 0.00 C ATOM 573 O CYS A 39 -4.852 -0.885 -3.838 1.00 0.00 O ATOM 574 CB CYS A 39 -4.783 -4.151 -3.390 1.00 0.00 C ATOM 575 SG CYS A 39 -6.470 -3.589 -3.684 1.00 0.00 S ATOM 0 H CYS A 39 -2.376 -4.272 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.796 -2.898 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.580 -5.048 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.655 -4.419 -2.341 1.00 0.00 H new ATOM 580 N CYS A 40 -3.992 -1.499 -1.864 1.00 0.00 N ATOM 581 CA CYS A 40 -4.419 -0.243 -1.234 1.00 0.00 C ATOM 582 C CYS A 40 -3.707 0.957 -1.871 1.00 0.00 C ATOM 583 O CYS A 40 -4.357 1.772 -2.527 1.00 0.00 O ATOM 584 CB CYS A 40 -4.159 -0.310 0.272 1.00 0.00 C ATOM 585 SG CYS A 40 -5.043 -1.696 1.013 1.00 0.00 S ATOM 0 H CYS A 40 -3.502 -2.151 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.488 -0.108 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.090 -0.414 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.474 0.622 0.742 1.00 0.00 H new ATOM 590 N GLU A 41 -2.377 1.009 -1.764 1.00 0.00 N ATOM 591 CA GLU A 41 -1.622 2.182 -2.249 1.00 0.00 C ATOM 592 C GLU A 41 -2.103 2.722 -3.605 1.00 0.00 C ATOM 593 O GLU A 41 -2.636 3.828 -3.675 1.00 0.00 O ATOM 594 CB GLU A 41 -0.145 1.773 -2.368 1.00 0.00 C ATOM 595 CG GLU A 41 0.509 1.529 -1.004 1.00 0.00 C ATOM 596 CD GLU A 41 1.972 1.139 -1.168 1.00 0.00 C ATOM 597 OE1 GLU A 41 2.339 0.068 -1.646 1.00 0.00 O ATOM 598 OE2 GLU A 41 2.817 2.121 -0.724 1.00 0.00 O ATOM 0 H GLU A 41 -1.804 0.271 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.777 2.988 -1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.070 0.868 -2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.403 2.554 -2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.434 2.429 -0.393 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.025 0.740 -0.475 1.00 0.00 H new ATOM 606 N GLU A 42 -1.993 1.895 -4.649 1.00 0.00 N ATOM 607 CA GLU A 42 -2.287 2.346 -6.024 1.00 0.00 C ATOM 608 C GLU A 42 -3.458 3.333 -6.160 1.00 0.00 C ATOM 609 O GLU A 42 -3.287 4.463 -6.616 1.00 0.00 O ATOM 610 CB GLU A 42 -2.597 1.092 -6.857 1.00 0.00 C ATOM 611 CG GLU A 42 -1.355 0.221 -7.079 1.00 0.00 C ATOM 612 CD GLU A 42 -1.702 -1.043 -7.851 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.725 -1.103 -9.079 1.00 0.00 O ATOM 614 OE2 GLU A 42 -1.983 -2.092 -7.016 1.00 0.00 O ATOM 0 H GLU A 42 -1.706 0.919 -4.576 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.411 2.895 -6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.365 0.505 -6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.006 1.391 -7.822 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.602 0.789 -7.625 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.918 -0.046 -6.117 1.00 0.00 H new ATOM 622 N GLN A 43 -4.655 2.891 -5.785 1.00 0.00 N ATOM 623 CA GLN A 43 -5.851 3.732 -5.955 1.00 0.00 C ATOM 624 C GLN A 43 -6.184 4.602 -4.732 1.00 0.00 C ATOM 625 O GLN A 43 -7.045 5.477 -4.823 1.00 0.00 O ATOM 626 CB GLN A 43 -7.051 2.823 -6.261 1.00 0.00 C ATOM 627 CG GLN A 43 -6.902 2.022 -7.562 1.00 0.00 C ATOM 628 CD GLN A 43 -6.844 2.919 -8.795 1.00 0.00 C ATOM 629 OE1 GLN A 43 -7.837 3.518 -9.205 1.00 0.00 O ATOM 630 NE2 GLN A 43 -5.680 3.021 -9.407 1.00 0.00 N ATOM 0 H GLN A 43 -4.829 1.976 -5.369 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.638 4.419 -6.774 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.191 2.130 -5.432 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.952 3.434 -6.322 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.995 1.419 -7.512 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.740 1.331 -7.658 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.870 2.515 -9.049 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -5.590 3.606 -10.238 1.00 0.00 H new ATOM 639 N CYS A 44 -5.562 4.365 -3.578 1.00 0.00 N ATOM 640 CA CYS A 44 -5.955 5.099 -2.369 1.00 0.00 C ATOM 641 C CYS A 44 -4.747 5.317 -1.458 1.00 0.00 C ATOM 642 O CYS A 44 -4.017 4.389 -1.106 1.00 0.00 O ATOM 643 CB CYS A 44 -7.039 4.297 -1.651 1.00 0.00 C ATOM 644 SG CYS A 44 -7.797 5.264 -0.336 1.00 0.00 S ATOM 0 H CYS A 44 -4.806 3.692 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.343 6.081 -2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.802 3.989 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.607 3.387 -1.235 1.00 0.00 H new