USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=3 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 Set 1.1: A 24 ASN : amide:sc= 1.53 K(o=2.1,f=-5.4!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.602 K(o=2.1,f=0.94) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 11 GLN : amide:sc= -0.0683 X(o=-0.068,f=-0.068) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.254 K(o=0.25,f=-3.3) USER MOD Single : A 22 ASN : amide:sc= -0.0431 X(o=-0.043,f=-0.053) USER MOD Single : A 29 ASN : amide:sc= -0.189 K(o=-0.19,f=-0.98) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00939) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.784 (180deg=-0.784) USER MOD Single : A 34 SER OG : rot -34:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.737 9.264 -1.070 1.00 0.00 N ATOM 55 CA GLN A 9 -5.439 8.345 -2.161 1.00 0.00 C ATOM 56 C GLN A 9 -4.285 7.447 -1.715 1.00 0.00 C ATOM 57 O GLN A 9 -4.332 6.239 -1.924 1.00 0.00 O ATOM 58 CB GLN A 9 -5.135 9.061 -3.490 1.00 0.00 C ATOM 59 CG GLN A 9 -4.093 10.178 -3.363 1.00 0.00 C ATOM 60 CD GLN A 9 -3.802 10.882 -4.686 1.00 0.00 C ATOM 61 OE1 GLN A 9 -4.315 10.506 -5.737 1.00 0.00 O ATOM 62 NE2 GLN A 9 -2.963 11.918 -4.628 1.00 0.00 N ATOM 0 HA GLN A 9 -6.324 7.744 -2.371 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.782 8.328 -4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.059 9.482 -3.886 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.443 10.912 -2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.167 9.759 -2.970 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.559 12.198 -3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.726 12.430 -5.477 1.00 0.00 H new ATOM 71 N CYS A 10 -3.266 8.030 -1.071 1.00 0.00 N ATOM 72 CA CYS A 10 -2.164 7.304 -0.455 1.00 0.00 C ATOM 73 C CYS A 10 -2.705 6.385 0.640 1.00 0.00 C ATOM 74 O CYS A 10 -2.309 5.226 0.727 1.00 0.00 O ATOM 75 CB CYS A 10 -1.150 8.305 0.108 1.00 0.00 C ATOM 76 SG CYS A 10 -0.430 9.388 -1.154 1.00 0.00 S ATOM 0 H CYS A 10 -3.189 9.042 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.660 6.685 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.638 8.918 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.350 7.758 0.607 1.00 0.00 H new ATOM 81 N GLN A 11 -3.628 6.907 1.458 1.00 0.00 N ATOM 82 CA GLN A 11 -4.310 6.152 2.499 1.00 0.00 C ATOM 83 C GLN A 11 -5.100 4.983 1.900 1.00 0.00 C ATOM 84 O GLN A 11 -5.039 3.870 2.418 1.00 0.00 O ATOM 85 CB GLN A 11 -5.221 7.082 3.313 1.00 0.00 C ATOM 86 CG GLN A 11 -4.491 8.294 3.913 1.00 0.00 C ATOM 87 CD GLN A 11 -3.295 7.902 4.779 1.00 0.00 C ATOM 88 OE1 GLN A 11 -3.444 7.669 5.976 1.00 0.00 O ATOM 89 NE2 GLN A 11 -2.103 7.835 4.182 1.00 0.00 N ATOM 0 H GLN A 11 -3.922 7.883 1.408 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.563 5.730 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.029 7.436 2.672 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.681 6.511 4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.151 8.943 3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.193 8.873 4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.020 8.036 3.185 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.275 7.583 4.722 1.00 0.00 H new ATOM 98 N ARG A 12 -5.827 5.237 0.805 1.00 0.00 N ATOM 99 CA ARG A 12 -6.606 4.232 0.094 1.00 0.00 C ATOM 100 C ARG A 12 -5.695 3.118 -0.436 1.00 0.00 C ATOM 101 O ARG A 12 -5.996 1.939 -0.265 1.00 0.00 O ATOM 102 CB ARG A 12 -7.374 4.913 -1.047 1.00 0.00 C ATOM 103 CG ARG A 12 -8.424 3.991 -1.683 1.00 0.00 C ATOM 104 CD ARG A 12 -8.459 4.186 -3.202 1.00 0.00 C ATOM 105 NE ARG A 12 -7.232 3.676 -3.835 1.00 0.00 N ATOM 106 CZ ARG A 12 -6.981 2.382 -4.095 1.00 0.00 C ATOM 107 NH1 ARG A 12 -7.880 1.434 -3.795 1.00 0.00 N ATOM 108 NH2 ARG A 12 -5.820 2.034 -4.664 1.00 0.00 N ATOM 0 H ARG A 12 -5.887 6.165 0.386 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.319 3.770 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.865 5.809 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.669 5.237 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.194 2.952 -1.449 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.406 4.203 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.326 3.671 -3.617 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.576 5.245 -3.432 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.518 4.356 -4.096 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.768 1.691 -3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.676 0.455 -3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.132 2.750 -4.898 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.624 1.053 -4.864 1.00 0.00 H new ATOM 122 N ARG A 13 -4.579 3.498 -1.070 1.00 0.00 N ATOM 123 CA ARG A 13 -3.581 2.585 -1.611 1.00 0.00 C ATOM 124 C ARG A 13 -2.977 1.717 -0.502 1.00 0.00 C ATOM 125 O ARG A 13 -2.861 0.505 -0.677 1.00 0.00 O ATOM 126 CB ARG A 13 -2.499 3.386 -2.349 1.00 0.00 C ATOM 127 CG ARG A 13 -3.015 3.950 -3.682 1.00 0.00 C ATOM 128 CD ARG A 13 -2.166 5.133 -4.159 1.00 0.00 C ATOM 129 NE ARG A 13 -0.754 4.768 -4.323 1.00 0.00 N ATOM 130 CZ ARG A 13 0.250 5.647 -4.483 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.024 6.968 -4.479 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.502 5.202 -4.653 1.00 0.00 N ATOM 0 H ARG A 13 -4.344 4.479 -1.222 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.060 1.912 -2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.158 4.205 -1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.636 2.746 -2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.005 3.165 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.051 4.268 -3.567 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.558 5.501 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.248 5.950 -3.442 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.518 3.776 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.924 7.323 -4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.800 7.619 -4.602 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.690 4.200 -4.661 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.267 5.866 -4.775 1.00 0.00 H new ATOM 146 N PHE A 14 -2.603 2.324 0.635 1.00 0.00 N ATOM 147 CA PHE A 14 -2.081 1.593 1.785 1.00 0.00 C ATOM 148 C PHE A 14 -3.099 0.561 2.269 1.00 0.00 C ATOM 149 O PHE A 14 -2.758 -0.610 2.406 1.00 0.00 O ATOM 150 CB PHE A 14 -1.720 2.544 2.938 1.00 0.00 C ATOM 151 CG PHE A 14 -0.462 3.382 2.778 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.768 2.757 2.498 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.471 4.731 3.182 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.970 3.477 2.608 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.729 5.457 3.269 1.00 0.00 C ATOM 156 CZ PHE A 14 1.952 4.825 2.996 1.00 0.00 C ATOM 0 H PHE A 14 -2.656 3.333 0.776 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.173 1.082 1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.560 3.221 3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.617 1.950 3.846 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.788 1.720 2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.407 5.211 3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.910 2.991 2.393 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.710 6.501 3.546 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.877 5.375 3.084 1.00 0.00 H new ATOM 166 N TYR A 15 -4.338 0.996 2.528 1.00 0.00 N ATOM 167 CA TYR A 15 -5.418 0.145 3.010 1.00 0.00 C ATOM 168 C TYR A 15 -5.656 -1.035 2.063 1.00 0.00 C ATOM 169 O TYR A 15 -5.734 -2.177 2.510 1.00 0.00 O ATOM 170 CB TYR A 15 -6.677 1.001 3.187 1.00 0.00 C ATOM 171 CG TYR A 15 -7.893 0.251 3.694 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.012 -0.063 5.061 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.932 -0.089 2.807 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.188 -0.659 5.547 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.095 -0.713 3.290 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.226 -0.994 4.661 1.00 0.00 C ATOM 177 OH TYR A 15 -11.360 -1.593 5.126 1.00 0.00 O ATOM 0 H TYR A 15 -4.617 1.969 2.404 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.146 -0.285 3.974 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.453 1.812 3.880 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.924 1.460 2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.198 0.154 5.737 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.835 0.130 1.754 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.294 -0.860 6.603 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.889 -0.977 2.607 1.00 0.00 H new ATOM 0 HH TYR A 15 -11.974 -1.754 4.380 1.00 0.00 H new ATOM 187 N GLU A 16 -5.755 -0.759 0.758 1.00 0.00 N ATOM 188 CA GLU A 16 -5.924 -1.767 -0.279 1.00 0.00 C ATOM 189 C GLU A 16 -4.824 -2.826 -0.176 1.00 0.00 C ATOM 190 O GLU A 16 -5.125 -4.004 0.004 1.00 0.00 O ATOM 191 CB GLU A 16 -5.932 -1.082 -1.653 1.00 0.00 C ATOM 192 CG GLU A 16 -6.087 -2.084 -2.804 1.00 0.00 C ATOM 193 CD GLU A 16 -6.121 -1.363 -4.147 1.00 0.00 C ATOM 194 OE1 GLU A 16 -5.046 -0.881 -4.565 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.225 -1.292 -4.729 1.00 0.00 O ATOM 0 H GLU A 16 -5.718 0.192 0.392 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.877 -2.280 -0.146 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.747 -0.360 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.005 -0.524 -1.783 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.260 -2.794 -2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.004 -2.659 -2.671 1.00 0.00 H new ATOM 202 N ALA A 17 -3.559 -2.399 -0.284 1.00 0.00 N ATOM 203 CA ALA A 17 -2.392 -3.271 -0.228 1.00 0.00 C ATOM 204 C ALA A 17 -2.382 -4.123 1.044 1.00 0.00 C ATOM 205 O ALA A 17 -2.165 -5.332 0.977 1.00 0.00 O ATOM 206 CB ALA A 17 -1.125 -2.420 -0.323 1.00 0.00 C ATOM 0 H ALA A 17 -3.320 -1.416 -0.415 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.432 -3.961 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.248 -3.067 -0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.126 -1.870 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.096 -1.716 0.509 1.00 0.00 H new ATOM 212 N LEU A 18 -2.628 -3.481 2.193 1.00 0.00 N ATOM 213 CA LEU A 18 -2.632 -4.091 3.516 1.00 0.00 C ATOM 214 C LEU A 18 -3.592 -5.281 3.609 1.00 0.00 C ATOM 215 O LEU A 18 -3.351 -6.191 4.399 1.00 0.00 O ATOM 216 CB LEU A 18 -2.982 -3.016 4.557 1.00 0.00 C ATOM 217 CG LEU A 18 -2.900 -3.476 6.022 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.491 -3.948 6.405 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.303 -2.308 6.929 1.00 0.00 C ATOM 0 H LEU A 18 -2.837 -2.483 2.221 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.637 -4.490 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.311 -2.168 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.993 -2.658 4.361 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.576 -4.322 6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.484 -4.263 7.449 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.203 -4.787 5.771 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.784 -3.130 6.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.249 -2.621 7.972 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.625 -1.470 6.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.322 -2.000 6.695 1.00 0.00 H new ATOM 231 N HIS A 19 -4.675 -5.273 2.820 1.00 0.00 N ATOM 232 CA HIS A 19 -5.696 -6.314 2.829 1.00 0.00 C ATOM 233 C HIS A 19 -5.767 -7.056 1.489 1.00 0.00 C ATOM 234 O HIS A 19 -6.760 -7.734 1.230 1.00 0.00 O ATOM 235 CB HIS A 19 -7.049 -5.678 3.172 1.00 0.00 C ATOM 236 CG HIS A 19 -7.013 -4.757 4.366 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.365 -5.073 5.551 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.506 -3.490 4.552 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.488 -4.010 6.366 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.170 -3.010 5.813 1.00 0.00 N ATOM 0 H HIS A 19 -4.864 -4.528 2.149 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.434 -7.055 3.584 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.405 -5.119 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -7.773 -6.470 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.077 -2.940 3.819 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.077 -3.972 7.364 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.394 -2.102 6.220 1.00 0.00 H new ATOM 248 N ASP A 20 -4.742 -6.937 0.633 1.00 0.00 N ATOM 249 CA ASP A 20 -4.766 -7.507 -0.708 1.00 0.00 C ATOM 250 C ASP A 20 -4.509 -9.019 -0.631 1.00 0.00 C ATOM 251 O ASP A 20 -3.445 -9.413 -0.158 1.00 0.00 O ATOM 252 CB ASP A 20 -3.714 -6.806 -1.577 1.00 0.00 C ATOM 253 CG ASP A 20 -3.847 -7.169 -3.054 1.00 0.00 C ATOM 254 OD1 ASP A 20 -3.799 -8.381 -3.356 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.991 -6.226 -3.861 1.00 0.00 O ATOM 0 H ASP A 20 -3.878 -6.443 0.857 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.745 -7.353 -1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.810 -5.727 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.718 -7.077 -1.227 1.00 0.00 H new ATOM 260 N PRO A 21 -5.442 -9.876 -1.083 1.00 0.00 N ATOM 261 CA PRO A 21 -5.299 -11.322 -0.995 1.00 0.00 C ATOM 262 C PRO A 21 -4.335 -11.865 -2.057 1.00 0.00 C ATOM 263 O PRO A 21 -3.588 -12.803 -1.784 1.00 0.00 O ATOM 264 CB PRO A 21 -6.713 -11.873 -1.189 1.00 0.00 C ATOM 265 CG PRO A 21 -7.368 -10.845 -2.111 1.00 0.00 C ATOM 266 CD PRO A 21 -6.725 -9.526 -1.677 1.00 0.00 C ATOM 0 HA PRO A 21 -4.871 -11.625 -0.039 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.700 -12.866 -1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.244 -11.960 -0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.171 -11.063 -3.161 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.451 -10.825 -1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.591 -8.859 -2.529 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.357 -9.003 -0.959 1.00 0.00 H new ATOM 274 N ASN A 22 -4.358 -11.286 -3.265 1.00 0.00 N ATOM 275 CA ASN A 22 -3.556 -11.724 -4.402 1.00 0.00 C ATOM 276 C ASN A 22 -2.062 -11.564 -4.125 1.00 0.00 C ATOM 277 O ASN A 22 -1.269 -12.420 -4.513 1.00 0.00 O ATOM 278 CB ASN A 22 -3.953 -10.933 -5.656 1.00 0.00 C ATOM 279 CG ASN A 22 -5.450 -11.031 -5.939 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.202 -10.110 -5.628 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.887 -12.146 -6.526 1.00 0.00 N ATOM 0 H ASN A 22 -4.950 -10.483 -3.478 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.751 -12.784 -4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.675 -9.887 -5.529 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.396 -11.309 -6.514 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.879 -12.258 -6.733 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.229 -12.887 -6.768 1.00 0.00 H new ATOM 288 N LEU A 23 -1.685 -10.471 -3.452 1.00 0.00 N ATOM 289 CA LEU A 23 -0.304 -10.167 -3.115 1.00 0.00 C ATOM 290 C LEU A 23 0.022 -10.801 -1.762 1.00 0.00 C ATOM 291 O LEU A 23 -0.784 -10.730 -0.835 1.00 0.00 O ATOM 292 CB LEU A 23 -0.112 -8.643 -3.059 1.00 0.00 C ATOM 293 CG LEU A 23 -0.503 -7.906 -4.354 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.250 -6.406 -4.167 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.256 -8.406 -5.588 1.00 0.00 C ATOM 0 H LEU A 23 -2.346 -9.767 -3.125 1.00 0.00 H new ATOM 0 HA LEU A 23 0.368 -10.571 -3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.704 -8.244 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.933 -8.428 -2.834 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.559 -8.107 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.524 -5.874 -5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.852 -6.036 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.806 -6.239 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.067 -7.845 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.326 -8.263 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.049 -9.466 -5.738 1.00 0.00 H new ATOM 307 N ASN A 24 1.208 -11.413 -1.650 1.00 0.00 N ATOM 308 CA ASN A 24 1.673 -12.053 -0.423 1.00 0.00 C ATOM 309 C ASN A 24 2.416 -11.026 0.433 1.00 0.00 C ATOM 310 O ASN A 24 2.437 -9.847 0.093 1.00 0.00 O ATOM 311 CB ASN A 24 2.565 -13.259 -0.763 1.00 0.00 C ATOM 312 CG ASN A 24 3.963 -12.869 -1.251 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.139 -11.849 -1.913 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.966 -13.684 -0.919 1.00 0.00 N ATOM 0 H ASN A 24 1.875 -11.476 -2.419 1.00 0.00 H new ATOM 0 HA ASN A 24 0.822 -12.424 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.661 -13.890 0.121 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.075 -13.858 -1.531 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.918 -13.469 -1.216 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.781 -14.522 -0.368 1.00 0.00 H new ATOM 321 N GLU A 25 3.033 -11.464 1.536 1.00 0.00 N ATOM 322 CA GLU A 25 3.758 -10.580 2.441 1.00 0.00 C ATOM 323 C GLU A 25 4.860 -9.793 1.720 1.00 0.00 C ATOM 324 O GLU A 25 5.010 -8.598 1.958 1.00 0.00 O ATOM 325 CB GLU A 25 4.290 -11.370 3.646 1.00 0.00 C ATOM 326 CG GLU A 25 5.358 -12.413 3.287 1.00 0.00 C ATOM 327 CD GLU A 25 5.709 -13.271 4.498 1.00 0.00 C ATOM 328 OE1 GLU A 25 6.586 -12.831 5.273 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.093 -14.352 4.628 1.00 0.00 O ATOM 0 H GLU A 25 3.041 -12.443 1.822 1.00 0.00 H new ATOM 0 HA GLU A 25 3.060 -9.832 2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.709 -10.671 4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.456 -11.873 4.135 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.995 -13.048 2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.253 -11.911 2.920 1.00 0.00 H new ATOM 336 N GLU A 26 5.619 -10.453 0.836 1.00 0.00 N ATOM 337 CA GLU A 26 6.730 -9.847 0.113 1.00 0.00 C ATOM 338 C GLU A 26 6.225 -8.720 -0.788 1.00 0.00 C ATOM 339 O GLU A 26 6.671 -7.578 -0.674 1.00 0.00 O ATOM 340 CB GLU A 26 7.453 -10.912 -0.723 1.00 0.00 C ATOM 341 CG GLU A 26 8.025 -12.046 0.135 1.00 0.00 C ATOM 342 CD GLU A 26 8.666 -13.114 -0.746 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.890 -13.858 -1.385 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.915 -13.166 -0.767 1.00 0.00 O ATOM 0 H GLU A 26 5.472 -11.435 0.604 1.00 0.00 H new ATOM 0 HA GLU A 26 7.432 -9.427 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.759 -11.328 -1.453 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.261 -10.442 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.765 -11.647 0.829 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.232 -12.490 0.736 1.00 0.00 H new ATOM 351 N GLN A 27 5.290 -9.057 -1.682 1.00 0.00 N ATOM 352 CA GLN A 27 4.697 -8.127 -2.630 1.00 0.00 C ATOM 353 C GLN A 27 4.002 -6.975 -1.903 1.00 0.00 C ATOM 354 O GLN A 27 4.163 -5.822 -2.292 1.00 0.00 O ATOM 355 CB GLN A 27 3.707 -8.877 -3.524 1.00 0.00 C ATOM 356 CG GLN A 27 4.412 -9.821 -4.504 1.00 0.00 C ATOM 357 CD GLN A 27 3.399 -10.690 -5.244 1.00 0.00 C ATOM 358 OE1 GLN A 27 3.011 -10.381 -6.368 1.00 0.00 O ATOM 359 NE2 GLN A 27 2.968 -11.783 -4.612 1.00 0.00 N ATOM 0 H GLN A 27 4.921 -10.005 -1.763 1.00 0.00 H new ATOM 0 HA GLN A 27 5.486 -7.699 -3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.020 -9.450 -2.901 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.108 -8.158 -4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.992 -9.241 -5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.115 -10.455 -3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.316 -12.003 -3.679 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.291 -12.399 -5.062 1.00 0.00 H new ATOM 368 N ARG A 28 3.241 -7.288 -0.847 1.00 0.00 N ATOM 369 CA ARG A 28 2.565 -6.313 -0.006 1.00 0.00 C ATOM 370 C ARG A 28 3.571 -5.304 0.540 1.00 0.00 C ATOM 371 O ARG A 28 3.396 -4.110 0.327 1.00 0.00 O ATOM 372 CB ARG A 28 1.813 -7.032 1.121 1.00 0.00 C ATOM 373 CG ARG A 28 1.139 -6.057 2.096 1.00 0.00 C ATOM 374 CD ARG A 28 0.341 -6.831 3.147 1.00 0.00 C ATOM 375 NE ARG A 28 -0.820 -7.503 2.552 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.600 -8.389 3.192 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.365 -8.711 4.472 1.00 0.00 N ATOM 378 NH2 ARG A 28 -2.629 -8.955 2.549 1.00 0.00 N ATOM 0 H ARG A 28 3.079 -8.251 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 28 1.835 -5.762 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.057 -7.688 0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.509 -7.666 1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.893 -5.439 2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.478 -5.383 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.985 -7.569 3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.007 -6.148 3.928 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.051 -7.281 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.586 -8.281 4.971 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.965 -9.386 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.818 -8.713 1.576 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.224 -9.628 3.032 1.00 0.00 H new ATOM 392 N ASN A 29 4.618 -5.774 1.228 1.00 0.00 N ATOM 393 CA ASN A 29 5.647 -4.917 1.810 1.00 0.00 C ATOM 394 C ASN A 29 6.281 -4.013 0.750 1.00 0.00 C ATOM 395 O ASN A 29 6.480 -2.826 1.002 1.00 0.00 O ATOM 396 CB ASN A 29 6.717 -5.765 2.512 1.00 0.00 C ATOM 397 CG ASN A 29 6.186 -6.526 3.729 1.00 0.00 C ATOM 398 OD1 ASN A 29 5.097 -6.250 4.228 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.963 -7.496 4.215 1.00 0.00 N ATOM 0 H ASN A 29 4.772 -6.768 1.396 1.00 0.00 H new ATOM 0 HA ASN A 29 5.171 -4.275 2.552 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.131 -6.478 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.535 -5.117 2.826 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.659 -8.035 5.026 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.861 -7.698 3.776 1.00 0.00 H new ATOM 406 N ALA A 30 6.580 -4.561 -0.435 1.00 0.00 N ATOM 407 CA ALA A 30 7.074 -3.784 -1.566 1.00 0.00 C ATOM 408 C ALA A 30 6.074 -2.697 -1.978 1.00 0.00 C ATOM 409 O ALA A 30 6.476 -1.589 -2.328 1.00 0.00 O ATOM 410 CB ALA A 30 7.407 -4.712 -2.736 1.00 0.00 C ATOM 0 H ALA A 30 6.484 -5.557 -0.631 1.00 0.00 H new ATOM 0 HA ALA A 30 7.988 -3.275 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.775 -4.122 -3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.173 -5.424 -2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.510 -5.253 -3.038 1.00 0.00 H new ATOM 416 N LYS A 31 4.773 -3.008 -1.926 1.00 0.00 N ATOM 417 CA LYS A 31 3.702 -2.077 -2.247 1.00 0.00 C ATOM 418 C LYS A 31 3.657 -0.933 -1.222 1.00 0.00 C ATOM 419 O LYS A 31 3.650 0.231 -1.611 1.00 0.00 O ATOM 420 CB LYS A 31 2.363 -2.829 -2.354 1.00 0.00 C ATOM 421 CG LYS A 31 1.547 -2.436 -3.592 1.00 0.00 C ATOM 422 CD LYS A 31 1.089 -0.977 -3.544 1.00 0.00 C ATOM 423 CE LYS A 31 0.161 -0.657 -4.719 1.00 0.00 C ATOM 424 NZ LYS A 31 -0.300 0.741 -4.671 1.00 0.00 N ATOM 0 H LYS A 31 4.437 -3.932 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 31 3.895 -1.621 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.557 -3.901 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.771 -2.634 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.148 -2.597 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.676 -3.086 -3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.572 -0.785 -2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.957 -0.318 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.684 -0.838 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.699 -1.327 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.899 0.937 -5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.848 0.896 -3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.522 1.378 -4.680 1.00 0.00 H new ATOM 438 N ILE A 32 3.648 -1.246 0.082 1.00 0.00 N ATOM 439 CA ILE A 32 3.676 -0.241 1.145 1.00 0.00 C ATOM 440 C ILE A 32 4.922 0.644 0.996 1.00 0.00 C ATOM 441 O ILE A 32 4.839 1.859 1.166 1.00 0.00 O ATOM 442 CB ILE A 32 3.600 -0.899 2.541 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.407 -1.860 2.730 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.559 0.158 3.655 1.00 0.00 C ATOM 445 CD1 ILE A 32 1.021 -1.237 2.535 1.00 0.00 C ATOM 0 H ILE A 32 3.621 -2.206 0.426 1.00 0.00 H new ATOM 0 HA ILE A 32 2.796 0.395 1.050 1.00 0.00 H new ATOM 0 HB ILE A 32 4.510 -1.495 2.609 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.516 -2.688 2.030 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.458 -2.282 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.506 -0.337 4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.460 0.770 3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.682 0.792 3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.255 -1.997 2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.881 -0.429 3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.939 -0.841 1.523 1.00 0.00 H new ATOM 457 N LYS A 33 6.074 0.045 0.667 1.00 0.00 N ATOM 458 CA LYS A 33 7.312 0.773 0.424 1.00 0.00 C ATOM 459 C LYS A 33 7.173 1.737 -0.758 1.00 0.00 C ATOM 460 O LYS A 33 7.580 2.893 -0.651 1.00 0.00 O ATOM 461 CB LYS A 33 8.477 -0.212 0.264 1.00 0.00 C ATOM 462 CG LYS A 33 9.806 0.526 0.065 1.00 0.00 C ATOM 463 CD LYS A 33 11.042 -0.352 0.310 1.00 0.00 C ATOM 464 CE LYS A 33 11.105 -1.601 -0.578 1.00 0.00 C ATOM 465 NZ LYS A 33 10.360 -2.732 0.000 1.00 0.00 N ATOM 0 H LYS A 33 6.167 -0.965 0.563 1.00 0.00 H new ATOM 0 HA LYS A 33 7.533 1.398 1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.541 -0.850 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.290 -0.865 -0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.845 0.918 -0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.840 1.382 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.938 0.245 0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.054 -0.661 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.700 -1.366 -1.562 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.146 -1.890 -0.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.430 -3.554 -0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.762 -2.975 0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.361 -2.467 0.114 1.00 0.00 H new ATOM 479 N SER A 34 6.597 1.284 -1.879 1.00 0.00 N ATOM 480 CA SER A 34 6.412 2.137 -3.045 1.00 0.00 C ATOM 481 C SER A 34 5.477 3.311 -2.735 1.00 0.00 C ATOM 482 O SER A 34 5.763 4.433 -3.147 1.00 0.00 O ATOM 483 CB SER A 34 5.951 1.324 -4.262 1.00 0.00 C ATOM 484 OG SER A 34 4.623 0.872 -4.121 1.00 0.00 O ATOM 0 H SER A 34 6.253 0.331 -1.997 1.00 0.00 H new ATOM 0 HA SER A 34 7.379 2.568 -3.304 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.032 1.937 -5.160 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.613 0.469 -4.399 1.00 0.00 H new ATOM 0 HG SER A 34 4.443 0.673 -3.178 1.00 0.00 H new ATOM 490 N ILE A 35 4.379 3.068 -2.003 1.00 0.00 N ATOM 491 CA ILE A 35 3.429 4.111 -1.633 1.00 0.00 C ATOM 492 C ILE A 35 4.100 5.145 -0.730 1.00 0.00 C ATOM 493 O ILE A 35 4.027 6.334 -1.025 1.00 0.00 O ATOM 494 CB ILE A 35 2.171 3.528 -0.963 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.396 2.598 -1.910 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.234 4.673 -0.528 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.508 1.636 -1.115 1.00 0.00 C ATOM 0 H ILE A 35 4.131 2.142 -1.655 1.00 0.00 H new ATOM 0 HA ILE A 35 3.105 4.605 -2.549 1.00 0.00 H new ATOM 0 HB ILE A 35 2.502 2.949 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.783 3.191 -2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.095 2.032 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.345 4.256 -0.054 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.753 5.319 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.940 5.255 -1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.032 0.986 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.128 1.030 -0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.205 2.207 -0.520 1.00 0.00 H new ATOM 509 N ARG A 36 4.736 4.712 0.368 1.00 0.00 N ATOM 510 CA ARG A 36 5.319 5.639 1.333 1.00 0.00 C ATOM 511 C ARG A 36 6.418 6.488 0.689 1.00 0.00 C ATOM 512 O ARG A 36 6.521 7.679 0.974 1.00 0.00 O ATOM 513 CB ARG A 36 5.778 4.907 2.606 1.00 0.00 C ATOM 514 CG ARG A 36 7.217 4.381 2.552 1.00 0.00 C ATOM 515 CD ARG A 36 7.555 3.518 3.771 1.00 0.00 C ATOM 516 NE ARG A 36 6.966 2.177 3.659 1.00 0.00 N ATOM 517 CZ ARG A 36 7.389 1.104 4.349 1.00 0.00 C ATOM 518 NH1 ARG A 36 8.277 1.234 5.345 1.00 0.00 N ATOM 519 NH2 ARG A 36 6.926 -0.114 4.037 1.00 0.00 N ATOM 0 H ARG A 36 4.857 3.727 0.605 1.00 0.00 H new ATOM 0 HA ARG A 36 4.545 6.337 1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.684 5.585 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 36 5.105 4.070 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.356 3.796 1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.909 5.221 2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.637 3.434 3.871 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.188 4.004 4.675 1.00 0.00 H new ATOM 0 HE ARG A 36 6.185 2.052 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.640 2.156 5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.589 0.411 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.254 -0.225 3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.245 -0.930 4.559 1.00 0.00 H new ATOM 533 N ASP A 37 7.221 5.874 -0.189 1.00 0.00 N ATOM 534 CA ASP A 37 8.249 6.555 -0.961 1.00 0.00 C ATOM 535 C ASP A 37 7.627 7.600 -1.893 1.00 0.00 C ATOM 536 O ASP A 37 8.026 8.762 -1.867 1.00 0.00 O ATOM 537 CB ASP A 37 9.060 5.517 -1.748 1.00 0.00 C ATOM 538 CG ASP A 37 10.141 6.176 -2.599 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.193 6.519 -2.016 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.897 6.327 -3.816 1.00 0.00 O ATOM 0 H ASP A 37 7.168 4.874 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 37 8.919 7.085 -0.284 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.521 4.813 -1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.392 4.942 -2.389 1.00 0.00 H new ATOM 545 N ASP A 38 6.655 7.177 -2.711 1.00 0.00 N ATOM 546 CA ASP A 38 5.965 8.011 -3.689 1.00 0.00 C ATOM 547 C ASP A 38 5.322 9.233 -3.027 1.00 0.00 C ATOM 548 O ASP A 38 5.584 10.367 -3.423 1.00 0.00 O ATOM 549 CB ASP A 38 4.913 7.156 -4.410 1.00 0.00 C ATOM 550 CG ASP A 38 4.007 7.982 -5.319 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.545 8.563 -6.286 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.790 8.016 -5.028 1.00 0.00 O ATOM 0 H ASP A 38 6.320 6.213 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 38 6.687 8.389 -4.413 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.416 6.391 -5.002 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.303 6.637 -3.670 1.00 0.00 H new ATOM 557 N CYS A 39 4.470 8.987 -2.029 1.00 0.00 N ATOM 558 CA CYS A 39 3.687 10.004 -1.347 1.00 0.00 C ATOM 559 C CYS A 39 4.552 10.857 -0.417 1.00 0.00 C ATOM 560 O CYS A 39 4.324 12.058 -0.296 1.00 0.00 O ATOM 561 CB CYS A 39 2.548 9.330 -0.580 1.00 0.00 C ATOM 562 SG CYS A 39 1.343 8.487 -1.641 1.00 0.00 S ATOM 0 H CYS A 39 4.306 8.047 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 39 3.269 10.682 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.971 8.607 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.030 10.082 0.015 1.00 0.00 H new