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= -0.0279 K(o=-0.028,f=-1.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.019 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -89:sc= 1.12 USER MOD Single : A 19 ASN : amide:sc= -2.6! K(o=-2.6!,f=0) USER MOD Single : A 23 SER OG : rot 173:sc= 0.368 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.16) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.124) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.0603 X(o=-0.06,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -11.012 -6.133 7.851 1.00 0.00 N ATOM 47 CA LEU A 4 -9.823 -5.986 7.000 1.00 0.00 C ATOM 48 C LEU A 4 -10.143 -5.003 5.870 1.00 0.00 C ATOM 49 O LEU A 4 -10.315 -5.371 4.707 1.00 0.00 O ATOM 50 CB LEU A 4 -9.425 -7.374 6.480 1.00 0.00 C ATOM 51 CG LEU A 4 -8.109 -7.378 5.693 1.00 0.00 C ATOM 52 CD1 LEU A 4 -6.917 -7.039 6.591 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.906 -8.764 5.086 1.00 0.00 C ATOM 0 HA LEU A 4 -8.977 -5.581 7.555 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.336 -8.058 7.324 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.222 -7.757 5.842 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.169 -6.619 4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.001 -7.051 6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.057 -6.048 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.843 -7.776 7.391 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.973 -8.781 4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.863 -9.507 5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.737 -8.994 4.419 1.00 0.00 H new ATOM 65 N TYR A 5 -10.235 -3.730 6.230 1.00 0.00 N ATOM 66 CA TYR A 5 -10.664 -2.708 5.269 1.00 0.00 C ATOM 67 C TYR A 5 -9.450 -1.888 4.829 1.00 0.00 C ATOM 68 O TYR A 5 -9.074 -0.927 5.498 1.00 0.00 O ATOM 69 CB TYR A 5 -11.705 -1.793 5.933 1.00 0.00 C ATOM 70 CG TYR A 5 -13.030 -2.482 6.227 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.172 -3.260 7.329 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.087 -2.293 5.398 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.356 -3.864 7.588 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.272 -2.898 5.657 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.405 -3.686 6.750 1.00 0.00 C ATOM 76 OH TYR A 5 -16.603 -4.297 7.011 1.00 0.00 O ATOM 0 H TYR A 5 -10.023 -3.378 7.164 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.111 -3.183 4.395 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.293 -1.406 6.865 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.888 -0.936 5.285 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.338 -3.398 8.002 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.984 -1.659 4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -14.464 -4.488 8.463 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -16.110 -2.752 4.992 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.249 -4.063 6.312 1.00 0.00 H new ATOM 86 N CYS A 6 -8.865 -2.288 3.699 1.00 0.00 N ATOM 87 CA CYS A 6 -7.624 -1.685 3.163 1.00 0.00 C ATOM 88 C CYS A 6 -7.115 -0.411 3.857 1.00 0.00 C ATOM 89 O CYS A 6 -7.495 0.705 3.500 1.00 0.00 O ATOM 90 CB CYS A 6 -7.883 -1.395 1.677 1.00 0.00 C ATOM 91 SG CYS A 6 -6.436 -1.790 0.680 1.00 0.00 S ATOM 0 H CYS A 6 -9.234 -3.043 3.120 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.826 -2.405 3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.737 -1.979 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.142 -0.344 1.548 1.00 0.00 H new ATOM 96 N GLN A 7 -6.278 -0.573 4.878 1.00 0.00 N ATOM 97 CA GLN A 7 -5.893 0.588 5.693 1.00 0.00 C ATOM 98 C GLN A 7 -4.370 0.726 5.760 1.00 0.00 C ATOM 99 O GLN A 7 -3.736 0.439 6.777 1.00 0.00 O ATOM 100 CB GLN A 7 -6.516 0.444 7.091 1.00 0.00 C ATOM 101 CG GLN A 7 -6.356 1.700 7.958 1.00 0.00 C ATOM 102 CD GLN A 7 -7.151 2.885 7.418 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.358 2.997 7.621 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.484 3.790 6.725 1.00 0.00 N ATOM 0 H GLN A 7 -5.863 -1.461 5.159 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.270 1.502 5.234 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.577 0.215 6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.056 -0.402 7.601 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.682 1.480 8.975 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.301 1.968 8.013 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.482 3.677 6.569 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.970 4.602 6.346 1.00 0.00 H new ATOM 113 N ALA A 8 -3.783 1.222 4.679 1.00 0.00 N ATOM 114 CA ALA A 8 -2.364 1.603 4.723 1.00 0.00 C ATOM 115 C ALA A 8 -2.239 3.111 4.979 1.00 0.00 C ATOM 116 O ALA A 8 -3.225 3.804 5.239 1.00 0.00 O ATOM 117 CB ALA A 8 -1.712 1.213 3.396 1.00 0.00 C ATOM 0 H ALA A 8 -4.245 1.370 3.782 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.856 1.083 5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.658 1.490 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.802 0.137 3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.210 1.734 2.579 1.00 0.00 H new ATOM 123 N ILE A 9 -1.020 3.637 4.904 1.00 0.00 N ATOM 124 CA ILE A 9 -0.824 5.079 5.113 1.00 0.00 C ATOM 125 C ILE A 9 -1.350 5.859 3.897 1.00 0.00 C ATOM 126 O ILE A 9 -0.733 5.909 2.833 1.00 0.00 O ATOM 127 CB ILE A 9 0.655 5.362 5.451 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.903 6.844 5.768 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.618 4.927 4.339 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.138 7.313 7.008 1.00 0.00 C ATOM 0 H ILE A 9 -0.170 3.109 4.706 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.403 5.427 5.969 1.00 0.00 H new ATOM 0 HB ILE A 9 0.858 4.763 6.338 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.970 7.006 5.920 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.607 7.450 4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.642 5.152 4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.517 3.855 4.169 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.380 5.464 3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.348 8.367 7.188 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.932 7.178 6.848 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.452 6.728 7.872 1.00 0.00 H new ATOM 142 N GLY A 10 -2.529 6.446 4.059 1.00 0.00 N ATOM 143 CA GLY A 10 -3.181 7.129 2.936 1.00 0.00 C ATOM 144 C GLY A 10 -4.672 6.808 2.945 1.00 0.00 C ATOM 145 O GLY A 10 -5.469 7.561 3.504 1.00 0.00 O ATOM 0 H GLY A 10 -3.049 6.467 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.029 8.206 3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.735 6.811 1.994 1.00 0.00 H new ATOM 149 N CYS A 11 -5.006 5.652 2.372 1.00 0.00 N ATOM 150 CA CYS A 11 -6.409 5.228 2.188 1.00 0.00 C ATOM 151 C CYS A 11 -7.417 5.720 3.252 1.00 0.00 C ATOM 152 O CYS A 11 -7.064 5.812 4.429 1.00 0.00 O ATOM 153 CB CYS A 11 -6.374 3.698 2.223 1.00 0.00 C ATOM 154 SG CYS A 11 -7.843 3.008 1.444 1.00 0.00 S ATOM 0 H CYS A 11 -4.322 4.981 2.022 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.766 5.667 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.482 3.338 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.309 3.355 3.255 1.00 0.00 H new ATOM 159 N PRO A 12 -8.675 6.024 2.909 1.00 0.00 N ATOM 160 CA PRO A 12 -9.621 6.613 3.867 1.00 0.00 C ATOM 161 C PRO A 12 -9.866 5.774 5.127 1.00 0.00 C ATOM 162 O PRO A 12 -9.574 4.579 5.182 1.00 0.00 O ATOM 163 CB PRO A 12 -10.893 6.735 3.021 1.00 0.00 C ATOM 164 CG PRO A 12 -10.392 6.863 1.584 1.00 0.00 C ATOM 165 CD PRO A 12 -9.180 5.937 1.539 1.00 0.00 C ATOM 0 HA PRO A 12 -9.247 7.550 4.280 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.534 5.861 3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.482 7.604 3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.154 6.560 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.119 7.891 1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.456 4.917 1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.440 6.269 0.810 1.00 0.00 H new ATOM 173 N THR A 13 -10.420 6.418 6.148 1.00 0.00 N ATOM 174 CA THR A 13 -10.690 5.718 7.414 1.00 0.00 C ATOM 175 C THR A 13 -11.779 4.647 7.245 1.00 0.00 C ATOM 176 O THR A 13 -12.499 4.610 6.247 1.00 0.00 O ATOM 177 CB THR A 13 -11.056 6.760 8.486 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.174 6.122 9.750 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.367 7.495 8.190 1.00 0.00 C ATOM 0 H THR A 13 -10.689 7.402 6.134 1.00 0.00 H new ATOM 0 HA THR A 13 -9.796 5.184 7.735 1.00 0.00 H new ATOM 0 HB THR A 13 -10.255 7.499 8.486 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.405 6.787 10.432 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.568 8.215 8.983 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.284 8.018 7.237 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.184 6.775 8.138 1.00 0.00 H new ATOM 187 N LEU A 14 -11.896 3.760 8.228 1.00 0.00 N ATOM 188 CA LEU A 14 -12.833 2.631 8.109 1.00 0.00 C ATOM 189 C LEU A 14 -14.280 3.095 7.881 1.00 0.00 C ATOM 190 O LEU A 14 -14.923 2.686 6.913 1.00 0.00 O ATOM 191 CB LEU A 14 -12.683 1.753 9.362 1.00 0.00 C ATOM 192 CG LEU A 14 -13.213 0.319 9.201 1.00 0.00 C ATOM 193 CD1 LEU A 14 -12.707 -0.534 10.365 1.00 0.00 C ATOM 194 CD2 LEU A 14 -14.742 0.248 9.178 1.00 0.00 C ATOM 0 H LEU A 14 -11.369 3.792 9.101 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.588 2.042 7.225 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.629 1.709 9.636 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.207 2.230 10.190 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.849 -0.051 8.243 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.079 -1.553 10.258 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.617 -0.543 10.362 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.064 -0.115 11.306 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -15.056 -0.789 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.139 0.645 10.112 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -15.121 0.837 8.343 1.00 0.00 H new ATOM 206 N TYR A 15 -14.804 3.950 8.754 1.00 0.00 N ATOM 207 CA TYR A 15 -16.196 4.396 8.601 1.00 0.00 C ATOM 208 C TYR A 15 -16.266 5.627 7.689 1.00 0.00 C ATOM 209 O TYR A 15 -16.396 6.766 8.141 1.00 0.00 O ATOM 210 CB TYR A 15 -16.799 4.695 9.981 1.00 0.00 C ATOM 211 CG TYR A 15 -16.901 3.451 10.850 1.00 0.00 C ATOM 212 CD1 TYR A 15 -17.901 2.558 10.644 1.00 0.00 C ATOM 213 CD2 TYR A 15 -15.992 3.229 11.832 1.00 0.00 C ATOM 214 CE1 TYR A 15 -17.990 1.448 11.415 1.00 0.00 C ATOM 215 CE2 TYR A 15 -16.082 2.119 12.603 1.00 0.00 C ATOM 216 CZ TYR A 15 -17.080 1.228 12.394 1.00 0.00 C ATOM 217 OH TYR A 15 -17.168 0.104 13.173 1.00 0.00 O ATOM 0 H TYR A 15 -14.308 4.342 9.554 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.778 3.602 8.134 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -16.187 5.440 10.488 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.791 5.129 9.855 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -18.627 2.732 9.864 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -15.195 3.938 11.999 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -18.787 0.738 11.249 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -15.358 1.945 13.385 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.437 0.100 13.826 1.00 0.00 H new ATOM 227 N SER A 16 -16.197 5.388 6.385 1.00 0.00 N ATOM 228 CA SER A 16 -16.323 6.483 5.415 1.00 0.00 C ATOM 229 C SER A 16 -16.866 5.923 4.098 1.00 0.00 C ATOM 230 O SER A 16 -16.628 4.767 3.746 1.00 0.00 O ATOM 231 CB SER A 16 -14.963 7.156 5.200 1.00 0.00 C ATOM 232 OG SER A 16 -14.035 6.240 4.633 1.00 0.00 O ATOM 0 H SER A 16 -16.057 4.465 5.974 1.00 0.00 H new ATOM 0 HA SER A 16 -17.015 7.235 5.795 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.078 8.019 4.544 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.581 7.528 6.151 1.00 0.00 H new ATOM 0 HG SER A 16 -13.569 5.761 5.350 1.00 0.00 H new ATOM 238 N GLU A 17 -17.602 6.744 3.357 1.00 0.00 N ATOM 239 CA GLU A 17 -18.243 6.261 2.120 1.00 0.00 C ATOM 240 C GLU A 17 -17.245 5.743 1.074 1.00 0.00 C ATOM 241 O GLU A 17 -17.496 4.728 0.423 1.00 0.00 O ATOM 242 CB GLU A 17 -19.099 7.382 1.513 1.00 0.00 C ATOM 243 CG GLU A 17 -20.256 7.826 2.418 1.00 0.00 C ATOM 244 CD GLU A 17 -21.276 6.716 2.640 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.182 6.461 1.849 1.00 0.00 O ATOM 246 OE2 GLU A 17 -21.059 6.048 3.816 1.00 0.00 O ATOM 0 H GLU A 17 -17.773 7.726 3.576 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.865 5.411 2.400 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.462 8.241 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.503 7.044 0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -19.858 8.149 3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.752 8.688 1.973 1.00 0.00 H new ATOM 254 N ALA A 18 -16.111 6.416 0.906 1.00 0.00 N ATOM 255 CA ALA A 18 -15.103 5.941 -0.054 1.00 0.00 C ATOM 256 C ALA A 18 -14.457 4.607 0.352 1.00 0.00 C ATOM 257 O ALA A 18 -14.127 3.788 -0.506 1.00 0.00 O ATOM 258 CB ALA A 18 -14.032 7.023 -0.200 1.00 0.00 C ATOM 0 H ALA A 18 -15.864 7.271 1.405 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.606 5.753 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.273 6.691 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.491 7.942 -0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.568 7.208 0.769 1.00 0.00 H new ATOM 264 N ASN A 19 -14.270 4.374 1.649 1.00 0.00 N ATOM 265 CA ASN A 19 -13.624 3.133 2.101 1.00 0.00 C ATOM 266 C ASN A 19 -14.421 1.858 1.775 1.00 0.00 C ATOM 267 O ASN A 19 -13.824 0.814 1.514 1.00 0.00 O ATOM 268 CB ASN A 19 -13.372 3.253 3.607 1.00 0.00 C ATOM 269 CG ASN A 19 -12.586 2.070 4.159 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.379 1.942 3.960 1.00 0.00 O ATOM 271 ND2 ASN A 19 -13.267 1.182 4.857 1.00 0.00 N ATOM 0 H ASN A 19 -14.548 5.010 2.396 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.688 3.022 1.553 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.826 4.175 3.809 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -14.327 3.327 4.128 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.793 0.367 5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -14.267 1.311 5.008 1.00 0.00 H new ATOM 278 N LEU A 20 -15.752 1.910 1.787 1.00 0.00 N ATOM 279 CA LEU A 20 -16.539 0.710 1.452 1.00 0.00 C ATOM 280 C LEU A 20 -16.257 0.220 0.024 1.00 0.00 C ATOM 281 O LEU A 20 -16.116 -0.982 -0.202 1.00 0.00 O ATOM 282 CB LEU A 20 -18.047 0.965 1.619 1.00 0.00 C ATOM 283 CG LEU A 20 -18.577 0.974 3.064 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.254 -0.327 3.802 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.066 2.168 3.868 1.00 0.00 C ATOM 0 H LEU A 20 -16.300 2.739 2.016 1.00 0.00 H new ATOM 0 HA LEU A 20 -16.230 -0.068 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -18.285 1.925 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.588 0.201 1.060 1.00 0.00 H new ATOM 0 HG LEU A 20 -19.660 1.064 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.647 -0.276 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.711 -1.166 3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.174 -0.467 3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -18.470 2.125 4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.977 2.139 3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.385 3.093 3.388 1.00 0.00 H new ATOM 297 N ALA A 21 -16.149 1.128 -0.942 1.00 0.00 N ATOM 298 CA ALA A 21 -15.787 0.720 -2.308 1.00 0.00 C ATOM 299 C ALA A 21 -14.373 0.125 -2.402 1.00 0.00 C ATOM 300 O ALA A 21 -14.147 -0.842 -3.131 1.00 0.00 O ATOM 301 CB ALA A 21 -15.911 1.938 -3.223 1.00 0.00 C ATOM 0 H ALA A 21 -16.301 2.129 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.470 -0.071 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.646 1.656 -4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.937 2.305 -3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.238 2.723 -2.877 1.00 0.00 H new ATOM 307 N VAL A 22 -13.416 0.687 -1.667 1.00 0.00 N ATOM 308 CA VAL A 22 -12.042 0.158 -1.690 1.00 0.00 C ATOM 309 C VAL A 22 -11.972 -1.248 -1.078 1.00 0.00 C ATOM 310 O VAL A 22 -11.440 -2.176 -1.688 1.00 0.00 O ATOM 311 CB VAL A 22 -11.102 1.127 -0.949 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.662 0.608 -0.940 1.00 0.00 C ATOM 313 CG2 VAL A 22 -11.109 2.516 -1.593 1.00 0.00 C ATOM 0 H VAL A 22 -13.555 1.493 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.721 0.074 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.474 1.197 0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.024 1.315 -0.410 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.627 -0.359 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.308 0.499 -1.965 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.435 3.174 -1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.778 2.439 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.119 2.925 -1.564 1.00 0.00 H new ATOM 323 N SER A 23 -12.499 -1.410 0.131 1.00 0.00 N ATOM 324 CA SER A 23 -12.465 -2.728 0.783 1.00 0.00 C ATOM 325 C SER A 23 -13.315 -3.779 0.057 1.00 0.00 C ATOM 326 O SER A 23 -12.972 -4.960 0.069 1.00 0.00 O ATOM 327 CB SER A 23 -12.921 -2.580 2.236 1.00 0.00 C ATOM 328 OG SER A 23 -12.886 -3.843 2.886 1.00 0.00 O ATOM 0 H SER A 23 -12.945 -0.671 0.673 1.00 0.00 H new ATOM 0 HA SER A 23 -11.437 -3.089 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.275 -1.874 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.931 -2.172 2.269 1.00 0.00 H new ATOM 0 HG SER A 23 -13.075 -3.725 3.840 1.00 0.00 H new ATOM 334 N LYS A 24 -14.407 -3.386 -0.594 1.00 0.00 N ATOM 335 CA LYS A 24 -15.220 -4.364 -1.336 1.00 0.00 C ATOM 336 C LYS A 24 -14.396 -5.153 -2.369 1.00 0.00 C ATOM 337 O LYS A 24 -14.551 -6.368 -2.501 1.00 0.00 O ATOM 338 CB LYS A 24 -16.384 -3.620 -2.003 1.00 0.00 C ATOM 339 CG LYS A 24 -17.386 -4.572 -2.665 1.00 0.00 C ATOM 340 CD LYS A 24 -18.528 -3.821 -3.357 1.00 0.00 C ATOM 341 CE LYS A 24 -19.421 -3.075 -2.363 1.00 0.00 C ATOM 342 NZ LYS A 24 -20.529 -2.423 -3.078 1.00 0.00 N ATOM 0 H LYS A 24 -14.748 -2.425 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.603 -5.105 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.900 -3.016 -1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.990 -2.933 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.867 -5.193 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.799 -5.243 -1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.112 -3.111 -4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.133 -4.528 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.814 -3.770 -1.621 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.836 -2.330 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -21.132 -1.918 -2.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.146 -1.747 -3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -21.094 -3.142 -3.573 1.00 0.00 H new ATOM 353 N GLU A 25 -13.511 -4.477 -3.094 1.00 0.00 N ATOM 354 CA GLU A 25 -12.695 -5.168 -4.101 1.00 0.00 C ATOM 355 C GLU A 25 -11.557 -5.979 -3.466 1.00 0.00 C ATOM 356 O GLU A 25 -11.411 -7.166 -3.750 1.00 0.00 O ATOM 357 CB GLU A 25 -12.127 -4.138 -5.088 1.00 0.00 C ATOM 358 CG GLU A 25 -13.223 -3.425 -5.887 1.00 0.00 C ATOM 359 CD GLU A 25 -12.626 -2.417 -6.858 1.00 0.00 C ATOM 360 OE1 GLU A 25 -12.389 -1.248 -6.562 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.389 -2.969 -8.089 1.00 0.00 O ATOM 0 H GLU A 25 -13.338 -3.475 -3.012 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.336 -5.875 -4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.542 -3.399 -4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.446 -4.637 -5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.812 -4.159 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.903 -2.917 -5.204 1.00 0.00 H new ATOM 369 N CYS A 26 -10.725 -5.353 -2.637 1.00 0.00 N ATOM 370 CA CYS A 26 -9.532 -6.047 -2.122 1.00 0.00 C ATOM 371 C CYS A 26 -9.823 -7.038 -0.983 1.00 0.00 C ATOM 372 O CYS A 26 -9.225 -8.113 -0.930 1.00 0.00 O ATOM 373 CB CYS A 26 -8.504 -4.989 -1.719 1.00 0.00 C ATOM 374 SG CYS A 26 -7.968 -4.132 -3.210 1.00 0.00 S ATOM 0 H CYS A 26 -10.843 -4.394 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.135 -6.677 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.941 -4.284 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.654 -5.455 -1.221 1.00 0.00 H new ATOM 379 N ARG A 27 -10.735 -6.709 -0.073 1.00 0.00 N ATOM 380 CA ARG A 27 -11.094 -7.656 0.999 1.00 0.00 C ATOM 381 C ARG A 27 -11.837 -8.906 0.490 1.00 0.00 C ATOM 382 O ARG A 27 -11.878 -9.924 1.181 1.00 0.00 O ATOM 383 CB ARG A 27 -11.949 -6.914 2.037 1.00 0.00 C ATOM 384 CG ARG A 27 -12.191 -7.730 3.313 1.00 0.00 C ATOM 385 CD ARG A 27 -13.089 -6.986 4.310 1.00 0.00 C ATOM 386 NE ARG A 27 -14.431 -6.740 3.759 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.360 -7.691 3.749 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.127 -8.900 4.230 1.00 0.00 N ATOM 389 NH2 ARG A 27 -16.546 -7.421 3.243 1.00 0.00 N ATOM 0 H ARG A 27 -11.233 -5.819 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.168 -8.021 1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.458 -5.977 2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.909 -6.656 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.651 -8.683 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.235 -7.956 3.785 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.174 -7.568 5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.626 -6.036 4.577 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.653 -5.821 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.213 -9.125 4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.861 -9.608 4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.741 -6.493 2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.270 -8.140 3.228 1.00 0.00 H new ATOM 402 N ASP A 28 -12.561 -8.790 -0.622 1.00 0.00 N ATOM 403 CA ASP A 28 -13.088 -10.009 -1.258 1.00 0.00 C ATOM 404 C ASP A 28 -12.068 -10.623 -2.224 1.00 0.00 C ATOM 405 O ASP A 28 -11.646 -11.765 -2.041 1.00 0.00 O ATOM 406 CB ASP A 28 -14.445 -9.743 -1.918 1.00 0.00 C ATOM 407 CG ASP A 28 -15.521 -9.395 -0.896 1.00 0.00 C ATOM 408 OD1 ASP A 28 -16.119 -10.238 -0.230 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.736 -8.045 -0.815 1.00 0.00 O ATOM 0 H ASP A 28 -12.791 -7.912 -1.088 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.258 -10.753 -0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.346 -8.926 -2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.752 -10.624 -2.482 1.00 0.00 H new ATOM 415 N GLN A 29 -11.672 -9.893 -3.261 1.00 0.00 N ATOM 416 CA GLN A 29 -10.737 -10.456 -4.242 1.00 0.00 C ATOM 417 C GLN A 29 -9.299 -10.114 -3.848 1.00 0.00 C ATOM 418 O GLN A 29 -8.909 -8.948 -3.775 1.00 0.00 O ATOM 419 CB GLN A 29 -11.085 -9.895 -5.627 1.00 0.00 C ATOM 420 CG GLN A 29 -10.245 -10.508 -6.755 1.00 0.00 C ATOM 421 CD GLN A 29 -10.480 -12.006 -6.914 1.00 0.00 C ATOM 422 OE1 GLN A 29 -9.792 -12.835 -6.322 1.00 0.00 O ATOM 423 NE2 GLN A 29 -11.458 -12.375 -7.720 1.00 0.00 N ATOM 0 H GLN A 29 -11.971 -8.936 -3.446 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.822 -11.542 -4.268 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.141 -10.075 -5.830 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.941 -8.815 -5.621 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.481 -10.005 -7.693 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.189 -10.329 -6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.016 -11.670 -8.201 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.656 -13.366 -7.862 1.00 0.00 H new ATOM 432 N GLY A 30 -8.503 -11.145 -3.601 1.00 0.00 N ATOM 433 CA GLY A 30 -7.101 -10.921 -3.223 1.00 0.00 C ATOM 434 C GLY A 30 -6.878 -10.891 -1.709 1.00 0.00 C ATOM 435 O GLY A 30 -6.031 -10.145 -1.216 1.00 0.00 O ATOM 0 H GLY A 30 -8.787 -12.123 -3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.485 -11.708 -3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.763 -9.978 -3.652 1.00 0.00 H new ATOM 439 N LYS A 31 -7.596 -11.723 -0.963 1.00 0.00 N ATOM 440 CA LYS A 31 -7.365 -11.803 0.485 1.00 0.00 C ATOM 441 C LYS A 31 -6.355 -12.922 0.777 1.00 0.00 C ATOM 442 O LYS A 31 -6.699 -13.978 1.308 1.00 0.00 O ATOM 443 CB LYS A 31 -8.719 -12.038 1.168 1.00 0.00 C ATOM 444 CG LYS A 31 -8.625 -11.970 2.696 1.00 0.00 C ATOM 445 CD LYS A 31 -9.993 -12.227 3.333 1.00 0.00 C ATOM 446 CE LYS A 31 -9.942 -12.169 4.862 1.00 0.00 C ATOM 447 NZ LYS A 31 -9.104 -13.252 5.405 1.00 0.00 N ATOM 0 H LYS A 31 -8.326 -12.339 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.939 -10.879 0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.433 -11.293 0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.106 -13.014 0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.907 -12.707 3.055 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.255 -10.991 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.706 -11.488 2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.359 -13.205 3.021 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.546 -11.204 5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.951 -12.248 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.220 -13.296 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.393 -14.158 4.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.106 -13.067 5.176 1.00 0.00 H new ATOM 458 N LEU A 32 -5.096 -12.694 0.410 1.00 0.00 N ATOM 459 CA LEU A 32 -4.070 -13.736 0.588 1.00 0.00 C ATOM 460 C LEU A 32 -2.754 -13.135 1.106 1.00 0.00 C ATOM 461 O LEU A 32 -1.667 -13.487 0.644 1.00 0.00 O ATOM 462 CB LEU A 32 -3.828 -14.450 -0.754 1.00 0.00 C ATOM 463 CG LEU A 32 -5.031 -15.256 -1.265 1.00 0.00 C ATOM 464 CD1 LEU A 32 -4.737 -15.760 -2.678 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.325 -16.451 -0.355 1.00 0.00 C ATOM 0 H LEU A 32 -4.761 -11.823 -0.002 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.428 -14.452 1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.558 -13.707 -1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.975 -15.120 -0.647 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.904 -14.604 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.589 -16.333 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.560 -14.911 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.852 -16.396 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.182 -17.002 -0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.455 -17.107 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.547 -16.096 0.651 1.00 0.00 H new ATOM 477 N GLY A 33 -2.832 -12.250 2.094 1.00 0.00 N ATOM 478 CA GLY A 33 -1.608 -11.725 2.712 1.00 0.00 C ATOM 479 C GLY A 33 -0.961 -10.609 1.892 1.00 0.00 C ATOM 480 O GLY A 33 -1.167 -9.424 2.156 1.00 0.00 O ATOM 0 H GLY A 33 -3.703 -11.885 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.842 -11.349 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.893 -12.538 2.838 1.00 0.00 H new ATOM 484 N ASP A 34 -0.153 -10.990 0.910 1.00 0.00 N ATOM 485 CA ASP A 34 0.573 -9.992 0.112 1.00 0.00 C ATOM 486 C ASP A 34 -0.321 -9.482 -1.022 1.00 0.00 C ATOM 487 O ASP A 34 -0.326 -10.002 -2.138 1.00 0.00 O ATOM 488 CB ASP A 34 1.859 -10.638 -0.416 1.00 0.00 C ATOM 489 CG ASP A 34 2.757 -9.635 -1.130 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.883 -9.586 -2.352 1.00 0.00 O ATOM 491 OD2 ASP A 34 3.400 -8.805 -0.250 1.00 0.00 O ATOM 0 H ASP A 34 0.019 -11.960 0.646 1.00 0.00 H new ATOM 0 HA ASP A 34 0.842 -9.129 0.721 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.406 -11.086 0.414 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.603 -11.446 -1.102 1.00 0.00 H new ATOM 497 N ASP A 35 -1.092 -8.450 -0.712 1.00 0.00 N ATOM 498 CA ASP A 35 -2.030 -7.886 -1.694 1.00 0.00 C ATOM 499 C ASP A 35 -2.538 -6.521 -1.212 1.00 0.00 C ATOM 500 O ASP A 35 -2.738 -5.601 -2.005 1.00 0.00 O ATOM 501 CB ASP A 35 -3.208 -8.848 -1.900 1.00 0.00 C ATOM 502 CG ASP A 35 -4.104 -8.419 -3.056 1.00 0.00 C ATOM 503 OD1 ASP A 35 -3.847 -8.656 -4.235 1.00 0.00 O ATOM 504 OD2 ASP A 35 -5.218 -7.749 -2.622 1.00 0.00 O ATOM 0 H ASP A 35 -1.094 -7.986 0.196 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.514 -7.751 -2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.827 -9.851 -2.090 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.798 -8.899 -0.985 1.00 0.00 H new ATOM 510 N PHE A 36 -2.773 -6.391 0.090 1.00 0.00 N ATOM 511 CA PHE A 36 -3.367 -5.156 0.622 1.00 0.00 C ATOM 512 C PHE A 36 -2.404 -3.963 0.624 1.00 0.00 C ATOM 513 O PHE A 36 -2.848 -2.819 0.543 1.00 0.00 O ATOM 514 CB PHE A 36 -3.904 -5.416 2.036 1.00 0.00 C ATOM 515 CG PHE A 36 -5.057 -6.403 2.010 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.318 -5.962 1.776 1.00 0.00 C ATOM 517 CD2 PHE A 36 -4.824 -7.730 2.170 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.340 -6.847 1.690 1.00 0.00 C ATOM 519 CE2 PHE A 36 -5.846 -8.613 2.078 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.103 -8.172 1.832 1.00 0.00 C ATOM 0 H PHE A 36 -2.569 -7.106 0.789 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.182 -4.880 -0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.104 -5.803 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.235 -4.478 2.481 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.507 -4.905 1.658 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.823 -8.082 2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.345 -6.495 1.508 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.659 -9.670 2.201 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.916 -8.878 1.749 1.00 0.00 H new ATOM 530 N HIS A 37 -1.095 -4.190 0.698 1.00 0.00 N ATOM 531 CA HIS A 37 -0.158 -3.058 0.654 1.00 0.00 C ATOM 532 C HIS A 37 -0.199 -2.350 -0.710 1.00 0.00 C ATOM 533 O HIS A 37 -0.346 -1.130 -0.779 1.00 0.00 O ATOM 534 CB HIS A 37 1.253 -3.547 1.006 1.00 0.00 C ATOM 535 CG HIS A 37 2.202 -2.386 1.224 1.00 0.00 C ATOM 536 ND1 HIS A 37 2.189 -1.582 2.355 1.00 0.00 N ATOM 537 CD2 HIS A 37 3.178 -1.962 0.310 1.00 0.00 C ATOM 538 CE1 HIS A 37 3.195 -0.716 2.003 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.845 -0.861 0.807 1.00 0.00 N ATOM 0 H HIS A 37 -0.665 -5.111 0.786 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.459 -2.317 1.395 1.00 0.00 H new ATOM 0 HB2 HIS A 37 1.213 -4.160 1.906 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.630 -4.182 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.378 -2.429 -0.643 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.475 0.083 2.673 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.603 -0.313 0.401 1.00 0.00 H new ATOM 547 N ARG A 38 -0.102 -3.108 -1.799 1.00 0.00 N ATOM 548 CA ARG A 38 -0.231 -2.507 -3.137 1.00 0.00 C ATOM 549 C ARG A 38 -1.652 -1.998 -3.436 1.00 0.00 C ATOM 550 O ARG A 38 -1.821 -1.005 -4.145 1.00 0.00 O ATOM 551 CB ARG A 38 0.246 -3.510 -4.199 1.00 0.00 C ATOM 552 CG ARG A 38 -0.577 -4.803 -4.240 1.00 0.00 C ATOM 553 CD ARG A 38 -0.025 -5.780 -5.277 1.00 0.00 C ATOM 554 NE ARG A 38 -0.843 -6.998 -5.273 1.00 0.00 N ATOM 555 CZ ARG A 38 -0.504 -8.052 -6.008 1.00 0.00 C ATOM 556 NH1 ARG A 38 0.576 -8.049 -6.770 1.00 0.00 N ATOM 557 NH2 ARG A 38 -1.265 -9.126 -5.975 1.00 0.00 N ATOM 0 H ARG A 38 0.061 -4.115 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 38 0.406 -1.623 -3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.207 -3.034 -5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.289 -3.760 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.571 -5.272 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.615 -4.568 -4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.036 -5.323 -6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.013 -6.023 -5.049 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.684 -7.036 -4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.174 -7.223 -6.804 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.812 -8.873 -7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.101 -9.141 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.018 -9.943 -6.533 1.00 0.00 H new ATOM 570 N CYS A 39 -2.681 -2.651 -2.901 1.00 0.00 N ATOM 571 CA CYS A 39 -4.056 -2.182 -3.123 1.00 0.00 C ATOM 572 C CYS A 39 -4.351 -0.861 -2.403 1.00 0.00 C ATOM 573 O CYS A 39 -4.920 0.056 -2.995 1.00 0.00 O ATOM 574 CB CYS A 39 -5.031 -3.268 -2.666 1.00 0.00 C ATOM 575 SG CYS A 39 -6.719 -2.644 -2.746 1.00 0.00 S ATOM 0 H CYS A 39 -2.599 -3.487 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.178 -1.988 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.929 -4.150 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.795 -3.576 -1.647 1.00 0.00 H new ATOM 580 N CYS A 40 -3.988 -0.744 -1.129 1.00 0.00 N ATOM 581 CA CYS A 40 -4.291 0.490 -0.394 1.00 0.00 C ATOM 582 C CYS A 40 -3.418 1.672 -0.854 1.00 0.00 C ATOM 583 O CYS A 40 -3.888 2.803 -0.963 1.00 0.00 O ATOM 584 CB CYS A 40 -4.092 0.262 1.107 1.00 0.00 C ATOM 585 SG CYS A 40 -4.750 -1.327 1.647 1.00 0.00 S ATOM 0 H CYS A 40 -3.499 -1.461 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.330 0.745 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.029 0.312 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.580 1.063 1.662 1.00 0.00 H new ATOM 590 N GLU A 41 -2.132 1.427 -1.095 1.00 0.00 N ATOM 591 CA GLU A 41 -1.216 2.518 -1.468 1.00 0.00 C ATOM 592 C GLU A 41 -1.309 2.957 -2.938 1.00 0.00 C ATOM 593 O GLU A 41 -0.921 4.080 -3.260 1.00 0.00 O ATOM 594 CB GLU A 41 0.226 2.079 -1.171 1.00 0.00 C ATOM 595 CG GLU A 41 0.515 1.911 0.325 1.00 0.00 C ATOM 596 CD GLU A 41 0.544 3.248 1.056 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.563 3.921 1.193 1.00 0.00 O ATOM 598 OE2 GLU A 41 -0.689 3.601 1.534 1.00 0.00 O ATOM 0 H GLU A 41 -1.701 0.504 -1.042 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.514 3.382 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.423 1.135 -1.680 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.915 2.815 -1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.246 1.271 0.771 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.472 1.406 0.455 1.00 0.00 H new ATOM 606 N GLU A 42 -1.669 2.057 -3.851 1.00 0.00 N ATOM 607 CA GLU A 42 -1.853 2.479 -5.250 1.00 0.00 C ATOM 608 C GLU A 42 -3.328 2.712 -5.598 1.00 0.00 C ATOM 609 O GLU A 42 -3.700 3.810 -6.013 1.00 0.00 O ATOM 610 CB GLU A 42 -1.157 1.489 -6.192 1.00 0.00 C ATOM 611 CG GLU A 42 -1.146 1.979 -7.643 1.00 0.00 C ATOM 612 CD GLU A 42 -0.438 0.986 -8.553 1.00 0.00 C ATOM 613 OE1 GLU A 42 0.749 1.077 -8.863 1.00 0.00 O ATOM 614 OE2 GLU A 42 -1.278 -0.009 -8.979 1.00 0.00 O ATOM 0 H GLU A 42 -1.835 1.068 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.376 3.450 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.132 1.330 -5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.662 0.525 -6.140 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.169 2.127 -7.988 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.648 2.947 -7.699 1.00 0.00 H new ATOM 622 N GLN A 43 -4.171 1.689 -5.485 1.00 0.00 N ATOM 623 CA GLN A 43 -5.552 1.823 -5.972 1.00 0.00 C ATOM 624 C GLN A 43 -6.368 2.781 -5.093 1.00 0.00 C ATOM 625 O GLN A 43 -6.663 3.894 -5.523 1.00 0.00 O ATOM 626 CB GLN A 43 -6.181 0.425 -6.086 1.00 0.00 C ATOM 627 CG GLN A 43 -7.585 0.441 -6.705 1.00 0.00 C ATOM 628 CD GLN A 43 -7.579 0.927 -8.151 1.00 0.00 C ATOM 629 OE1 GLN A 43 -7.134 0.234 -9.064 1.00 0.00 O ATOM 630 NE2 GLN A 43 -8.075 2.128 -8.382 1.00 0.00 N ATOM 0 H GLN A 43 -3.939 0.784 -5.076 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.550 2.273 -6.965 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -5.532 -0.210 -6.690 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.234 -0.024 -5.094 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.008 -0.563 -6.664 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.233 1.085 -6.111 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.439 2.687 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.094 2.498 -9.332 1.00 0.00 H new ATOM 639 N CYS A 44 -6.694 2.353 -3.871 1.00 0.00 N ATOM 640 CA CYS A 44 -7.609 3.099 -2.981 1.00 0.00 C ATOM 641 C CYS A 44 -7.843 4.587 -3.291 1.00 0.00 C ATOM 642 O CYS A 44 -8.918 4.967 -3.757 1.00 0.00 O ATOM 643 CB CYS A 44 -7.054 2.929 -1.565 1.00 0.00 C ATOM 644 SG CYS A 44 -8.078 3.809 -0.376 1.00 0.00 S ATOM 0 H CYS A 44 -6.338 1.487 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.603 2.677 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.016 1.870 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.032 3.305 -1.521 1.00 0.00 H new