USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.3) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 1.06 K(o=1.1,f=-4.2!) USER MOD Single : A 22 ASN : amide:sc= -0.0624 X(o=-0.062,f=-0.18) USER MOD Single : A 24 ASN : amide:sc= 0.274 K(o=0.27,f=-6.2!) USER MOD Single : A 27 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.11) USER MOD Single : A 29 ASN : amide:sc= 0.826 K(o=0.83,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00689) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.028) USER MOD Single : A 34 SER OG : rot 71:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -4.830 9.422 -1.814 1.00 0.00 N ATOM 55 CA GLN A 9 -4.282 8.429 -2.729 1.00 0.00 C ATOM 56 C GLN A 9 -3.460 7.394 -1.961 1.00 0.00 C ATOM 57 O GLN A 9 -3.747 6.201 -2.033 1.00 0.00 O ATOM 58 CB GLN A 9 -3.423 9.096 -3.810 1.00 0.00 C ATOM 59 CG GLN A 9 -4.198 10.128 -4.634 1.00 0.00 C ATOM 60 CD GLN A 9 -3.286 10.764 -5.678 1.00 0.00 C ATOM 61 OE1 GLN A 9 -2.693 11.811 -5.428 1.00 0.00 O ATOM 62 NE2 GLN A 9 -3.164 10.132 -6.846 1.00 0.00 N ATOM 0 HA GLN A 9 -5.114 7.923 -3.219 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.568 9.582 -3.339 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.027 8.330 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.046 9.649 -5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.603 10.898 -3.977 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.674 9.265 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.560 10.516 -7.573 1.00 0.00 H new ATOM 71 N CYS A 10 -2.436 7.849 -1.230 1.00 0.00 N ATOM 72 CA CYS A 10 -1.555 6.972 -0.473 1.00 0.00 C ATOM 73 C CYS A 10 -2.322 6.228 0.618 1.00 0.00 C ATOM 74 O CYS A 10 -2.133 5.026 0.767 1.00 0.00 O ATOM 75 CB CYS A 10 -0.351 7.752 0.069 1.00 0.00 C ATOM 76 SG CYS A 10 0.903 8.067 -1.206 1.00 0.00 S ATOM 0 H CYS A 10 -2.200 8.838 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.160 6.208 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.693 8.702 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.101 7.193 0.889 1.00 0.00 H new ATOM 81 N GLN A 11 -3.199 6.922 1.354 1.00 0.00 N ATOM 82 CA GLN A 11 -4.068 6.336 2.369 1.00 0.00 C ATOM 83 C GLN A 11 -4.868 5.161 1.801 1.00 0.00 C ATOM 84 O GLN A 11 -4.811 4.055 2.337 1.00 0.00 O ATOM 85 CB GLN A 11 -4.975 7.439 2.941 1.00 0.00 C ATOM 86 CG GLN A 11 -5.991 6.952 3.986 1.00 0.00 C ATOM 87 CD GLN A 11 -7.226 6.292 3.369 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.493 5.118 3.612 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.985 7.044 2.568 1.00 0.00 N ATOM 0 H GLN A 11 -3.323 7.929 1.254 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.465 5.926 3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.349 8.208 3.393 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.515 7.910 2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.503 6.241 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.307 7.798 4.597 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.731 8.016 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.818 6.647 2.135 1.00 0.00 H new ATOM 98 N ARG A 12 -5.616 5.407 0.721 1.00 0.00 N ATOM 99 CA ARG A 12 -6.488 4.423 0.097 1.00 0.00 C ATOM 100 C ARG A 12 -5.682 3.220 -0.391 1.00 0.00 C ATOM 101 O ARG A 12 -6.077 2.077 -0.165 1.00 0.00 O ATOM 102 CB ARG A 12 -7.258 5.097 -1.044 1.00 0.00 C ATOM 103 CG ARG A 12 -8.352 4.194 -1.627 1.00 0.00 C ATOM 104 CD ARG A 12 -9.069 4.890 -2.791 1.00 0.00 C ATOM 105 NE ARG A 12 -9.596 6.210 -2.414 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.694 6.432 -1.672 1.00 0.00 C ATOM 107 NH1 ARG A 12 -11.432 5.414 -1.207 1.00 0.00 N ATOM 108 NH2 ARG A 12 -11.056 7.691 -1.394 1.00 0.00 N ATOM 0 H ARG A 12 -5.628 6.313 0.252 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.205 4.046 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.709 6.019 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.561 5.375 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.912 3.258 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.073 3.940 -0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.377 5.003 -3.626 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.888 4.260 -3.139 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.084 7.028 -2.744 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.163 4.452 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.263 5.601 -0.645 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.500 8.471 -1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.888 7.870 -0.832 1.00 0.00 H new ATOM 122 N ARG A 13 -4.548 3.477 -1.053 1.00 0.00 N ATOM 123 CA ARG A 13 -3.672 2.430 -1.553 1.00 0.00 C ATOM 124 C ARG A 13 -3.050 1.616 -0.412 1.00 0.00 C ATOM 125 O ARG A 13 -2.908 0.405 -0.560 1.00 0.00 O ATOM 126 CB ARG A 13 -2.607 3.028 -2.476 1.00 0.00 C ATOM 127 CG ARG A 13 -3.215 3.495 -3.804 1.00 0.00 C ATOM 128 CD ARG A 13 -2.143 4.136 -4.689 1.00 0.00 C ATOM 129 NE ARG A 13 -1.673 5.405 -4.121 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.669 6.140 -4.627 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.053 5.697 -5.666 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.385 7.332 -4.089 1.00 0.00 N ATOM 0 H ARG A 13 -4.218 4.421 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.272 1.732 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.124 3.870 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.833 2.285 -2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.664 2.648 -4.323 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.014 4.212 -3.613 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.302 3.451 -4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.547 4.309 -5.686 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.141 5.753 -3.284 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.157 4.790 -6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.812 6.267 -6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.930 7.678 -3.299 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.376 7.895 -4.469 1.00 0.00 H new ATOM 146 N PHE A 14 -2.693 2.247 0.720 1.00 0.00 N ATOM 147 CA PHE A 14 -2.210 1.527 1.895 1.00 0.00 C ATOM 148 C PHE A 14 -3.276 0.545 2.369 1.00 0.00 C ATOM 149 O PHE A 14 -2.996 -0.643 2.496 1.00 0.00 O ATOM 150 CB PHE A 14 -1.850 2.461 3.063 1.00 0.00 C ATOM 151 CG PHE A 14 -0.712 3.447 2.877 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.451 3.092 2.169 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.753 4.674 3.569 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.537 3.980 2.114 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.324 5.572 3.490 1.00 0.00 C ATOM 156 CZ PHE A 14 1.469 5.227 2.756 1.00 0.00 C ATOM 0 H PHE A 14 -2.733 3.259 0.839 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.302 1.006 1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.743 3.030 3.320 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.611 1.838 3.925 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.508 2.137 1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.618 4.925 4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.430 3.702 1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.271 6.526 3.993 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.296 5.918 2.685 1.00 0.00 H new ATOM 166 N TYR A 15 -4.489 1.053 2.628 1.00 0.00 N ATOM 167 CA TYR A 15 -5.622 0.269 3.098 1.00 0.00 C ATOM 168 C TYR A 15 -5.854 -0.937 2.187 1.00 0.00 C ATOM 169 O TYR A 15 -5.888 -2.070 2.663 1.00 0.00 O ATOM 170 CB TYR A 15 -6.854 1.180 3.179 1.00 0.00 C ATOM 171 CG TYR A 15 -8.129 0.495 3.630 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.399 0.337 5.002 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.075 0.071 2.678 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.626 -0.206 5.421 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.291 -0.498 3.097 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.567 -0.636 4.468 1.00 0.00 C ATOM 177 OH TYR A 15 -11.747 -1.189 4.871 1.00 0.00 O ATOM 0 H TYR A 15 -4.707 2.043 2.512 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.419 -0.126 4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.637 1.999 3.865 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.025 1.623 2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.662 0.633 5.734 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.867 0.183 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.846 -0.293 6.475 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.013 -0.829 2.365 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.281 -1.430 4.085 1.00 0.00 H new ATOM 187 N GLU A 16 -5.990 -0.691 0.878 1.00 0.00 N ATOM 188 CA GLU A 16 -6.177 -1.731 -0.121 1.00 0.00 C ATOM 189 C GLU A 16 -5.066 -2.779 -0.029 1.00 0.00 C ATOM 190 O GLU A 16 -5.357 -3.957 0.156 1.00 0.00 O ATOM 191 CB GLU A 16 -6.253 -1.095 -1.517 1.00 0.00 C ATOM 192 CG GLU A 16 -6.373 -2.130 -2.646 1.00 0.00 C ATOM 193 CD GLU A 16 -7.555 -3.076 -2.447 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.699 -2.571 -2.478 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.296 -4.286 -2.266 1.00 0.00 O ATOM 0 H GLU A 16 -5.972 0.250 0.486 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.117 -2.250 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.110 -0.422 -1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.363 -0.488 -1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.482 -1.613 -3.599 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.452 -2.711 -2.702 1.00 0.00 H new ATOM 202 N ALA A 17 -3.803 -2.350 -0.153 1.00 0.00 N ATOM 203 CA ALA A 17 -2.639 -3.228 -0.138 1.00 0.00 C ATOM 204 C ALA A 17 -2.609 -4.115 1.108 1.00 0.00 C ATOM 205 O ALA A 17 -2.371 -5.313 0.990 1.00 0.00 O ATOM 206 CB ALA A 17 -1.360 -2.394 -0.251 1.00 0.00 C ATOM 0 H ALA A 17 -3.564 -1.365 -0.268 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.706 -3.895 -0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.493 -3.054 -0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.374 -1.830 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.301 -1.703 0.590 1.00 0.00 H new ATOM 212 N LEU A 18 -2.864 -3.531 2.287 1.00 0.00 N ATOM 213 CA LEU A 18 -2.899 -4.225 3.571 1.00 0.00 C ATOM 214 C LEU A 18 -3.814 -5.451 3.493 1.00 0.00 C ATOM 215 O LEU A 18 -3.440 -6.540 3.924 1.00 0.00 O ATOM 216 CB LEU A 18 -3.375 -3.245 4.663 1.00 0.00 C ATOM 217 CG LEU A 18 -2.901 -3.529 6.100 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.277 -4.922 6.614 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.394 -3.297 6.263 1.00 0.00 C ATOM 0 H LEU A 18 -3.057 -2.533 2.370 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.899 -4.577 3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.046 -2.243 4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.465 -3.235 4.660 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.440 -2.809 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.908 -5.046 7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.361 -5.033 6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.829 -5.680 5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.102 -3.509 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.849 -3.957 5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.158 -2.260 6.025 1.00 0.00 H new ATOM 231 N HIS A 19 -5.014 -5.269 2.931 1.00 0.00 N ATOM 232 CA HIS A 19 -6.054 -6.287 2.905 1.00 0.00 C ATOM 233 C HIS A 19 -5.954 -7.187 1.669 1.00 0.00 C ATOM 234 O HIS A 19 -6.508 -8.284 1.680 1.00 0.00 O ATOM 235 CB HIS A 19 -7.422 -5.597 2.965 1.00 0.00 C ATOM 236 CG HIS A 19 -7.552 -4.615 4.103 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.032 -4.852 5.368 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.090 -3.353 4.167 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.249 -3.748 6.102 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.895 -2.798 5.427 1.00 0.00 N ATOM 0 H HIS A 19 -5.287 -4.397 2.477 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.924 -6.936 3.771 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.599 -5.076 2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.199 -6.356 3.060 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.595 -2.859 3.350 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.934 -3.642 7.129 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.181 -1.876 5.758 1.00 0.00 H new ATOM 248 N ASP A 20 -5.264 -6.735 0.612 1.00 0.00 N ATOM 249 CA ASP A 20 -5.163 -7.430 -0.663 1.00 0.00 C ATOM 250 C ASP A 20 -4.556 -8.831 -0.489 1.00 0.00 C ATOM 251 O ASP A 20 -3.406 -8.935 -0.066 1.00 0.00 O ATOM 252 CB ASP A 20 -4.318 -6.594 -1.631 1.00 0.00 C ATOM 253 CG ASP A 20 -4.186 -7.284 -2.984 1.00 0.00 C ATOM 254 OD1 ASP A 20 -3.227 -8.073 -3.123 1.00 0.00 O ATOM 255 OD2 ASP A 20 -5.045 -7.018 -3.851 1.00 0.00 O ATOM 0 H ASP A 20 -4.751 -5.854 0.629 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.165 -7.557 -1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.775 -5.613 -1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.328 -6.430 -1.205 1.00 0.00 H new ATOM 260 N PRO A 21 -5.296 -9.906 -0.817 1.00 0.00 N ATOM 261 CA PRO A 21 -4.821 -11.277 -0.697 1.00 0.00 C ATOM 262 C PRO A 21 -3.975 -11.702 -1.905 1.00 0.00 C ATOM 263 O PRO A 21 -3.161 -12.615 -1.784 1.00 0.00 O ATOM 264 CB PRO A 21 -6.095 -12.118 -0.610 1.00 0.00 C ATOM 265 CG PRO A 21 -7.064 -11.356 -1.514 1.00 0.00 C ATOM 266 CD PRO A 21 -6.680 -9.895 -1.275 1.00 0.00 C ATOM 0 HA PRO A 21 -4.172 -11.399 0.170 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.932 -13.137 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.465 -12.187 0.413 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.947 -11.638 -2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.103 -11.549 -1.246 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.782 -9.311 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.332 -9.438 -0.531 1.00 0.00 H new ATOM 274 N ASN A 22 -4.178 -11.061 -3.066 1.00 0.00 N ATOM 275 CA ASN A 22 -3.538 -11.417 -4.330 1.00 0.00 C ATOM 276 C ASN A 22 -2.014 -11.350 -4.232 1.00 0.00 C ATOM 277 O ASN A 22 -1.326 -12.205 -4.787 1.00 0.00 O ATOM 278 CB ASN A 22 -4.052 -10.505 -5.451 1.00 0.00 C ATOM 279 CG ASN A 22 -5.574 -10.554 -5.561 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.267 -9.752 -4.939 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.099 -11.498 -6.345 1.00 0.00 N ATOM 0 H ASN A 22 -4.808 -10.263 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.800 -12.449 -4.562 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.733 -9.480 -5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.608 -10.807 -6.399 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.111 -11.573 -6.445 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.488 -12.144 -6.844 1.00 0.00 H new ATOM 288 N LEU A 23 -1.494 -10.349 -3.514 1.00 0.00 N ATOM 289 CA LEU A 23 -0.074 -10.206 -3.240 1.00 0.00 C ATOM 290 C LEU A 23 0.257 -10.961 -1.953 1.00 0.00 C ATOM 291 O LEU A 23 -0.569 -11.039 -1.045 1.00 0.00 O ATOM 292 CB LEU A 23 0.281 -8.720 -3.075 1.00 0.00 C ATOM 293 CG LEU A 23 -0.013 -7.855 -4.313 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.399 -6.409 -4.012 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.724 -8.348 -5.564 1.00 0.00 C ATOM 0 H LEU A 23 -2.063 -9.608 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 23 0.503 -10.614 -4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.273 -8.319 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.340 -8.637 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.080 -7.922 -4.523 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.196 -5.784 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.169 -6.039 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.464 -6.375 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.481 -7.702 -6.408 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.799 -8.324 -5.386 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.417 -9.369 -5.789 1.00 0.00 H new ATOM 307 N ASN A 24 1.477 -11.504 -1.879 1.00 0.00 N ATOM 308 CA ASN A 24 1.992 -12.173 -0.691 1.00 0.00 C ATOM 309 C ASN A 24 2.679 -11.140 0.202 1.00 0.00 C ATOM 310 O ASN A 24 2.723 -9.963 -0.146 1.00 0.00 O ATOM 311 CB ASN A 24 2.945 -13.310 -1.100 1.00 0.00 C ATOM 312 CG ASN A 24 4.228 -12.845 -1.797 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.442 -11.657 -2.026 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.096 -13.796 -2.143 1.00 0.00 N ATOM 0 H ASN A 24 2.139 -11.488 -2.655 1.00 0.00 H new ATOM 0 HA ASN A 24 1.177 -12.624 -0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.216 -13.878 -0.210 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.413 -13.992 -1.763 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.967 -13.546 -2.612 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.889 -14.774 -1.939 1.00 0.00 H new ATOM 321 N GLU A 25 3.221 -11.575 1.344 1.00 0.00 N ATOM 322 CA GLU A 25 3.889 -10.702 2.302 1.00 0.00 C ATOM 323 C GLU A 25 4.947 -9.825 1.629 1.00 0.00 C ATOM 324 O GLU A 25 4.973 -8.617 1.848 1.00 0.00 O ATOM 325 CB GLU A 25 4.525 -11.543 3.415 1.00 0.00 C ATOM 326 CG GLU A 25 3.468 -12.260 4.262 1.00 0.00 C ATOM 327 CD GLU A 25 4.127 -13.078 5.367 1.00 0.00 C ATOM 328 OE1 GLU A 25 4.471 -14.245 5.082 1.00 0.00 O ATOM 329 OE2 GLU A 25 4.277 -12.521 6.476 1.00 0.00 O ATOM 0 H GLU A 25 3.206 -12.555 1.628 1.00 0.00 H new ATOM 0 HA GLU A 25 3.139 -10.038 2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.198 -12.279 2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.129 -10.901 4.055 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.789 -11.529 4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.868 -12.913 3.628 1.00 0.00 H new ATOM 336 N GLU A 26 5.813 -10.434 0.812 1.00 0.00 N ATOM 337 CA GLU A 26 6.937 -9.764 0.175 1.00 0.00 C ATOM 338 C GLU A 26 6.450 -8.625 -0.723 1.00 0.00 C ATOM 339 O GLU A 26 6.829 -7.472 -0.523 1.00 0.00 O ATOM 340 CB GLU A 26 7.772 -10.776 -0.628 1.00 0.00 C ATOM 341 CG GLU A 26 8.558 -11.762 0.252 1.00 0.00 C ATOM 342 CD GLU A 26 7.674 -12.705 1.068 1.00 0.00 C ATOM 343 OE1 GLU A 26 6.695 -13.223 0.487 1.00 0.00 O ATOM 344 OE2 GLU A 26 7.989 -12.889 2.264 1.00 0.00 O ATOM 0 H GLU A 26 5.746 -11.424 0.575 1.00 0.00 H new ATOM 0 HA GLU A 26 7.570 -9.332 0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.111 -11.338 -1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.471 -10.234 -1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.216 -12.355 -0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.195 -11.198 0.933 1.00 0.00 H new ATOM 351 N GLN A 27 5.609 -8.952 -1.711 1.00 0.00 N ATOM 352 CA GLN A 27 5.102 -7.995 -2.684 1.00 0.00 C ATOM 353 C GLN A 27 4.190 -6.951 -2.034 1.00 0.00 C ATOM 354 O GLN A 27 4.169 -5.803 -2.469 1.00 0.00 O ATOM 355 CB GLN A 27 4.376 -8.734 -3.815 1.00 0.00 C ATOM 356 CG GLN A 27 5.283 -9.689 -4.604 1.00 0.00 C ATOM 357 CD GLN A 27 6.417 -8.959 -5.319 1.00 0.00 C ATOM 358 OE1 GLN A 27 6.236 -8.462 -6.428 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.593 -8.894 -4.691 1.00 0.00 N ATOM 0 H GLN A 27 5.261 -9.900 -1.853 1.00 0.00 H new ATOM 0 HA GLN A 27 5.952 -7.456 -3.103 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.545 -9.300 -3.394 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.948 -8.002 -4.501 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.704 -10.430 -3.924 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.685 -10.231 -5.337 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.704 -9.319 -3.771 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.381 -8.419 -5.132 1.00 0.00 H new ATOM 368 N ARG A 28 3.443 -7.339 -0.995 1.00 0.00 N ATOM 369 CA ARG A 28 2.567 -6.448 -0.249 1.00 0.00 C ATOM 370 C ARG A 28 3.385 -5.398 0.506 1.00 0.00 C ATOM 371 O ARG A 28 3.085 -4.212 0.413 1.00 0.00 O ATOM 372 CB ARG A 28 1.683 -7.288 0.677 1.00 0.00 C ATOM 373 CG ARG A 28 0.716 -6.457 1.525 1.00 0.00 C ATOM 374 CD ARG A 28 -0.421 -7.353 2.030 1.00 0.00 C ATOM 375 NE ARG A 28 0.097 -8.572 2.668 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.330 -9.830 2.459 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.383 -10.103 1.675 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.316 -10.844 3.051 1.00 0.00 N ATOM 0 H ARG A 28 3.435 -8.298 -0.648 1.00 0.00 H new ATOM 0 HA ARG A 28 1.918 -5.897 -0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.110 -7.994 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.320 -7.875 1.338 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.245 -6.012 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.311 -5.636 0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.033 -6.800 2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.069 -7.624 1.197 1.00 0.00 H new ATOM 0 HE ARG A 28 0.857 -8.451 3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.887 -9.345 1.215 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.680 -11.069 1.538 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.120 -10.656 3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.004 -11.804 2.902 1.00 0.00 H new ATOM 392 N ASN A 29 4.426 -5.814 1.236 1.00 0.00 N ATOM 393 CA ASN A 29 5.316 -4.883 1.923 1.00 0.00 C ATOM 394 C ASN A 29 6.050 -3.990 0.919 1.00 0.00 C ATOM 395 O ASN A 29 6.213 -2.798 1.173 1.00 0.00 O ATOM 396 CB ASN A 29 6.304 -5.633 2.828 1.00 0.00 C ATOM 397 CG ASN A 29 5.675 -6.002 4.172 1.00 0.00 C ATOM 398 OD1 ASN A 29 5.977 -5.382 5.188 1.00 0.00 O ATOM 399 ND2 ASN A 29 4.799 -7.008 4.191 1.00 0.00 N ATOM 0 H ASN A 29 4.670 -6.796 1.364 1.00 0.00 H new ATOM 0 HA ASN A 29 4.708 -4.240 2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.643 -6.538 2.324 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.185 -5.013 2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.357 -7.283 5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.571 -7.502 3.328 1.00 0.00 H new ATOM 406 N ALA A 30 6.480 -4.547 -0.221 1.00 0.00 N ATOM 407 CA ALA A 30 7.097 -3.774 -1.292 1.00 0.00 C ATOM 408 C ALA A 30 6.136 -2.706 -1.825 1.00 0.00 C ATOM 409 O ALA A 30 6.544 -1.569 -2.049 1.00 0.00 O ATOM 410 CB ALA A 30 7.563 -4.706 -2.413 1.00 0.00 C ATOM 0 H ALA A 30 6.407 -5.545 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 30 7.968 -3.258 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.022 -4.118 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.292 -5.414 -2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.708 -5.251 -2.813 1.00 0.00 H new ATOM 416 N LYS A 31 4.860 -3.066 -2.016 1.00 0.00 N ATOM 417 CA LYS A 31 3.813 -2.156 -2.455 1.00 0.00 C ATOM 418 C LYS A 31 3.639 -1.020 -1.443 1.00 0.00 C ATOM 419 O LYS A 31 3.667 0.145 -1.835 1.00 0.00 O ATOM 420 CB LYS A 31 2.519 -2.950 -2.700 1.00 0.00 C ATOM 421 CG LYS A 31 1.292 -2.097 -3.052 1.00 0.00 C ATOM 422 CD LYS A 31 1.472 -1.174 -4.267 1.00 0.00 C ATOM 423 CE LYS A 31 1.918 -1.898 -5.540 1.00 0.00 C ATOM 424 NZ LYS A 31 0.994 -2.982 -5.914 1.00 0.00 N ATOM 0 H LYS A 31 4.528 -4.018 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 31 4.090 -1.686 -3.399 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.694 -3.660 -3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.294 -3.533 -1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.448 -2.761 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.031 -1.488 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.530 -0.662 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.206 -0.407 -4.022 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.986 -1.182 -6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.917 -2.309 -5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.316 -3.423 -6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.974 -3.697 -5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.039 -2.593 -6.048 1.00 0.00 H new ATOM 438 N ILE A 32 3.484 -1.347 -0.152 1.00 0.00 N ATOM 439 CA ILE A 32 3.402 -0.355 0.918 1.00 0.00 C ATOM 440 C ILE A 32 4.593 0.605 0.835 1.00 0.00 C ATOM 441 O ILE A 32 4.392 1.816 0.827 1.00 0.00 O ATOM 442 CB ILE A 32 3.307 -1.039 2.298 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.995 -1.827 2.493 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.490 -0.030 3.442 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.738 -0.964 2.630 1.00 0.00 C ATOM 0 H ILE A 32 3.412 -2.310 0.175 1.00 0.00 H new ATOM 0 HA ILE A 32 2.491 0.230 0.791 1.00 0.00 H new ATOM 0 HB ILE A 32 4.125 -1.759 2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.864 -2.501 1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.090 -2.448 3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.417 -0.547 4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.469 0.441 3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.714 0.733 3.382 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.132 -1.607 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.840 -0.308 3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.610 -0.362 1.730 1.00 0.00 H new ATOM 457 N LYS A 33 5.820 0.074 0.758 1.00 0.00 N ATOM 458 CA LYS A 33 7.036 0.872 0.671 1.00 0.00 C ATOM 459 C LYS A 33 7.009 1.808 -0.543 1.00 0.00 C ATOM 460 O LYS A 33 7.374 2.976 -0.420 1.00 0.00 O ATOM 461 CB LYS A 33 8.262 -0.055 0.655 1.00 0.00 C ATOM 462 CG LYS A 33 9.600 0.685 0.507 1.00 0.00 C ATOM 463 CD LYS A 33 9.853 1.681 1.647 1.00 0.00 C ATOM 464 CE LYS A 33 11.235 2.333 1.535 1.00 0.00 C ATOM 465 NZ LYS A 33 11.332 3.211 0.356 1.00 0.00 N ATOM 0 H LYS A 33 5.991 -0.932 0.755 1.00 0.00 H new ATOM 0 HA LYS A 33 7.101 1.512 1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.279 -0.635 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.158 -0.765 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.412 -0.042 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.614 1.216 -0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.084 2.453 1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.770 1.167 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.438 2.911 2.436 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.999 1.558 1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.251 3.699 0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.247 2.641 -0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.567 3.914 0.383 1.00 0.00 H new ATOM 479 N SER A 34 6.575 1.310 -1.707 1.00 0.00 N ATOM 480 CA SER A 34 6.469 2.108 -2.921 1.00 0.00 C ATOM 481 C SER A 34 5.527 3.295 -2.709 1.00 0.00 C ATOM 482 O SER A 34 5.870 4.422 -3.054 1.00 0.00 O ATOM 483 CB SER A 34 6.002 1.241 -4.096 1.00 0.00 C ATOM 484 OG SER A 34 6.895 0.168 -4.304 1.00 0.00 O ATOM 0 H SER A 34 6.288 0.339 -1.827 1.00 0.00 H new ATOM 0 HA SER A 34 7.457 2.502 -3.161 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.002 0.856 -3.897 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.936 1.847 -4.999 1.00 0.00 H new ATOM 0 HG SER A 34 6.801 -0.482 -3.576 1.00 0.00 H new ATOM 490 N ILE A 35 4.347 3.047 -2.129 1.00 0.00 N ATOM 491 CA ILE A 35 3.352 4.078 -1.860 1.00 0.00 C ATOM 492 C ILE A 35 3.901 5.094 -0.846 1.00 0.00 C ATOM 493 O ILE A 35 3.725 6.298 -1.029 1.00 0.00 O ATOM 494 CB ILE A 35 2.034 3.423 -1.406 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.455 2.490 -2.487 1.00 0.00 C ATOM 496 CG2 ILE A 35 0.983 4.497 -1.089 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.577 1.403 -1.859 1.00 0.00 C ATOM 0 H ILE A 35 4.058 2.115 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 35 3.134 4.636 -2.771 1.00 0.00 H new ATOM 0 HB ILE A 35 2.264 2.838 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.868 3.071 -3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.268 2.028 -3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.058 4.018 -0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.351 5.142 -0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.793 5.095 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.180 0.758 -2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.173 0.809 -1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.248 1.868 -1.320 1.00 0.00 H new ATOM 509 N ARG A 36 4.581 4.623 0.210 1.00 0.00 N ATOM 510 CA ARG A 36 5.241 5.490 1.182 1.00 0.00 C ATOM 511 C ARG A 36 6.270 6.390 0.499 1.00 0.00 C ATOM 512 O ARG A 36 6.395 7.556 0.863 1.00 0.00 O ATOM 513 CB ARG A 36 5.934 4.678 2.287 1.00 0.00 C ATOM 514 CG ARG A 36 4.954 4.019 3.264 1.00 0.00 C ATOM 515 CD ARG A 36 5.676 3.190 4.331 1.00 0.00 C ATOM 516 NE ARG A 36 6.519 4.025 5.199 1.00 0.00 N ATOM 517 CZ ARG A 36 7.848 4.204 5.092 1.00 0.00 C ATOM 518 NH1 ARG A 36 8.556 3.626 4.111 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.477 4.980 5.984 1.00 0.00 N ATOM 0 H ARG A 36 4.686 3.628 0.409 1.00 0.00 H new ATOM 0 HA ARG A 36 4.465 6.106 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.551 3.906 1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.604 5.333 2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.353 4.788 3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.267 3.379 2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.941 2.662 4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.292 2.433 3.846 1.00 0.00 H new ATOM 0 HE ARG A 36 6.049 4.518 5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.088 3.035 3.424 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.563 3.777 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.949 5.427 6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.484 5.124 5.914 1.00 0.00 H new ATOM 533 N ASP A 37 7.005 5.850 -0.480 1.00 0.00 N ATOM 534 CA ASP A 37 8.038 6.575 -1.203 1.00 0.00 C ATOM 535 C ASP A 37 7.412 7.630 -2.117 1.00 0.00 C ATOM 536 O ASP A 37 7.923 8.745 -2.202 1.00 0.00 O ATOM 537 CB ASP A 37 8.905 5.584 -1.989 1.00 0.00 C ATOM 538 CG ASP A 37 10.078 6.282 -2.669 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.102 6.473 -1.978 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.930 6.612 -3.866 1.00 0.00 O ATOM 0 H ASP A 37 6.892 4.885 -0.791 1.00 0.00 H new ATOM 0 HA ASP A 37 8.678 7.101 -0.495 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.280 4.814 -1.315 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.295 5.081 -2.740 1.00 0.00 H new ATOM 545 N ASP A 38 6.309 7.275 -2.790 1.00 0.00 N ATOM 546 CA ASP A 38 5.581 8.150 -3.700 1.00 0.00 C ATOM 547 C ASP A 38 5.186 9.456 -3.007 1.00 0.00 C ATOM 548 O ASP A 38 5.548 10.531 -3.482 1.00 0.00 O ATOM 549 CB ASP A 38 4.337 7.432 -4.247 1.00 0.00 C ATOM 550 CG ASP A 38 4.648 6.229 -5.139 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.775 6.172 -5.676 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.738 5.382 -5.273 1.00 0.00 O ATOM 0 H ASP A 38 5.893 6.347 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 38 6.238 8.398 -4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.725 7.100 -3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.740 8.146 -4.814 1.00 0.00 H new ATOM 557 N CYS A 39 4.448 9.370 -1.892 1.00 0.00 N ATOM 558 CA CYS A 39 4.030 10.550 -1.144 1.00 0.00 C ATOM 559 C CYS A 39 5.187 11.117 -0.322 1.00 0.00 C ATOM 560 O CYS A 39 5.481 12.307 -0.404 1.00 0.00 O ATOM 561 CB CYS A 39 2.825 10.235 -0.254 1.00 0.00 C ATOM 562 SG CYS A 39 1.261 10.079 -1.154 1.00 0.00 S ATOM 0 H CYS A 39 4.130 8.488 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 39 3.726 11.312 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.017 9.306 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.724 11.021 0.494 1.00 0.00 H new