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= 1.6 K(o=2.2,f=-6.4!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.594 K(o=2.2,f=1) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.115 K(o=0.12,f=-3.6!) USER MOD Single : A 22 ASN : amide:sc= 0.659 K(o=0.66,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.856 K(o=0.86,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0355) USER MOD Single : A 34 SER OG : rot 72:sc= 0.869 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.647 9.311 -0.043 1.00 0.00 N ATOM 55 CA GLN A 9 -5.418 8.669 -1.327 1.00 0.00 C ATOM 56 C GLN A 9 -4.259 7.697 -1.124 1.00 0.00 C ATOM 57 O GLN A 9 -4.392 6.512 -1.405 1.00 0.00 O ATOM 58 CB GLN A 9 -5.125 9.708 -2.418 1.00 0.00 C ATOM 59 CG GLN A 9 -4.950 9.039 -3.787 1.00 0.00 C ATOM 60 CD GLN A 9 -4.580 10.057 -4.861 1.00 0.00 C ATOM 61 OE1 GLN A 9 -3.450 10.069 -5.345 1.00 0.00 O ATOM 62 NE2 GLN A 9 -5.530 10.914 -5.239 1.00 0.00 N ATOM 0 HA GLN A 9 -6.303 8.131 -1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.940 10.430 -2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.222 10.263 -2.163 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.174 8.276 -3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.874 8.532 -4.067 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.455 10.870 -4.812 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.331 11.613 -5.955 1.00 0.00 H new ATOM 71 N CYS A 10 -3.134 8.200 -0.603 1.00 0.00 N ATOM 72 CA CYS A 10 -2.012 7.390 -0.147 1.00 0.00 C ATOM 73 C CYS A 10 -2.476 6.442 0.958 1.00 0.00 C ATOM 74 O CYS A 10 -2.137 5.260 0.944 1.00 0.00 O ATOM 75 CB CYS A 10 -0.897 8.314 0.343 1.00 0.00 C ATOM 76 SG CYS A 10 -0.228 9.369 -0.968 1.00 0.00 S ATOM 0 H CYS A 10 -2.981 9.202 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.626 6.784 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.280 8.942 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.092 7.712 0.764 1.00 0.00 H new ATOM 81 N GLN A 11 -3.276 6.959 1.901 1.00 0.00 N ATOM 82 CA GLN A 11 -3.902 6.157 2.938 1.00 0.00 C ATOM 83 C GLN A 11 -4.811 5.091 2.324 1.00 0.00 C ATOM 84 O GLN A 11 -4.779 3.944 2.757 1.00 0.00 O ATOM 85 CB GLN A 11 -4.664 7.065 3.914 1.00 0.00 C ATOM 86 CG GLN A 11 -5.272 6.288 5.091 1.00 0.00 C ATOM 87 CD GLN A 11 -4.226 5.501 5.878 1.00 0.00 C ATOM 88 OE1 GLN A 11 -4.235 4.273 5.871 1.00 0.00 O ATOM 89 NE2 GLN A 11 -3.319 6.206 6.556 1.00 0.00 N ATOM 0 H GLN A 11 -3.502 7.952 1.958 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.129 5.634 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.987 7.828 4.298 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.458 7.584 3.377 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.776 6.985 5.760 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.031 5.602 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.346 7.225 6.536 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.598 5.726 7.095 1.00 0.00 H new ATOM 98 N ARG A 12 -5.610 5.461 1.315 1.00 0.00 N ATOM 99 CA ARG A 12 -6.511 4.540 0.631 1.00 0.00 C ATOM 100 C ARG A 12 -5.731 3.445 -0.100 1.00 0.00 C ATOM 101 O ARG A 12 -6.166 2.297 -0.119 1.00 0.00 O ATOM 102 CB ARG A 12 -7.432 5.300 -0.338 1.00 0.00 C ATOM 103 CG ARG A 12 -8.251 6.436 0.301 1.00 0.00 C ATOM 104 CD ARG A 12 -9.524 5.959 1.014 1.00 0.00 C ATOM 105 NE ARG A 12 -9.255 5.049 2.135 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.759 5.402 3.333 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.476 6.682 3.614 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.546 4.457 4.258 1.00 0.00 N ATOM 0 H ARG A 12 -5.646 6.414 0.952 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.134 4.057 1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.825 5.717 -1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.120 4.589 -0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.622 6.966 1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.526 7.152 -0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.072 6.826 1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.169 5.456 0.293 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.463 4.061 1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.637 7.406 2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.100 6.932 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.760 3.482 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.170 4.713 5.171 1.00 0.00 H new ATOM 122 N ARG A 13 -4.582 3.790 -0.690 1.00 0.00 N ATOM 123 CA ARG A 13 -3.705 2.855 -1.378 1.00 0.00 C ATOM 124 C ARG A 13 -3.117 1.845 -0.386 1.00 0.00 C ATOM 125 O ARG A 13 -3.141 0.647 -0.664 1.00 0.00 O ATOM 126 CB ARG A 13 -2.625 3.629 -2.150 1.00 0.00 C ATOM 127 CG ARG A 13 -3.216 4.290 -3.406 1.00 0.00 C ATOM 128 CD ARG A 13 -2.397 5.499 -3.872 1.00 0.00 C ATOM 129 NE ARG A 13 -0.997 5.154 -4.142 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.032 6.052 -4.403 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.294 7.367 -4.411 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.213 5.633 -4.661 1.00 0.00 N ATOM 0 H ARG A 13 -4.234 4.749 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.276 2.280 -2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.187 4.391 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.820 2.952 -2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.265 3.556 -4.210 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.239 4.605 -3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.847 5.914 -4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.436 6.277 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.739 4.167 -4.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.238 7.700 -4.217 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.451 8.034 -4.611 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.426 4.636 -4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.948 6.311 -4.860 1.00 0.00 H new ATOM 146 N PHE A 14 -2.617 2.307 0.771 1.00 0.00 N ATOM 147 CA PHE A 14 -2.157 1.419 1.837 1.00 0.00 C ATOM 148 C PHE A 14 -3.286 0.488 2.284 1.00 0.00 C ATOM 149 O PHE A 14 -3.123 -0.729 2.288 1.00 0.00 O ATOM 150 CB PHE A 14 -1.654 2.214 3.054 1.00 0.00 C ATOM 151 CG PHE A 14 -0.455 3.122 2.851 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.681 2.665 2.157 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.396 4.349 3.541 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.845 3.448 2.122 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.751 5.156 3.460 1.00 0.00 C ATOM 156 CZ PHE A 14 1.875 4.700 2.754 1.00 0.00 C ATOM 0 H PHE A 14 -2.523 3.299 0.988 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.332 0.832 1.434 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.479 2.824 3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.407 1.502 3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.657 1.711 1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.238 4.671 4.136 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.722 3.085 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.768 6.124 3.939 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.763 5.313 2.697 1.00 0.00 H new ATOM 166 N TYR A 15 -4.426 1.075 2.664 1.00 0.00 N ATOM 167 CA TYR A 15 -5.607 0.392 3.170 1.00 0.00 C ATOM 168 C TYR A 15 -6.062 -0.709 2.207 1.00 0.00 C ATOM 169 O TYR A 15 -6.298 -1.841 2.623 1.00 0.00 O ATOM 170 CB TYR A 15 -6.690 1.452 3.403 1.00 0.00 C ATOM 171 CG TYR A 15 -7.965 0.969 4.060 1.00 0.00 C ATOM 172 CD1 TYR A 15 -7.978 0.695 5.440 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.168 0.941 3.329 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.189 0.398 6.088 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.379 0.644 3.979 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.390 0.373 5.359 1.00 0.00 C ATOM 177 OH TYR A 15 -11.563 0.082 5.991 1.00 0.00 O ATOM 0 H TYR A 15 -4.549 2.087 2.623 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.388 -0.113 4.111 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.266 2.246 4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.947 1.897 2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.056 0.713 6.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.161 1.148 2.269 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.197 0.189 7.148 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.302 0.624 3.418 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.298 0.108 5.344 1.00 0.00 H new ATOM 187 N GLU A 16 -6.164 -0.377 0.916 1.00 0.00 N ATOM 188 CA GLU A 16 -6.533 -1.303 -0.143 1.00 0.00 C ATOM 189 C GLU A 16 -5.519 -2.446 -0.243 1.00 0.00 C ATOM 190 O GLU A 16 -5.914 -3.609 -0.235 1.00 0.00 O ATOM 191 CB GLU A 16 -6.654 -0.531 -1.463 1.00 0.00 C ATOM 192 CG GLU A 16 -7.118 -1.425 -2.618 1.00 0.00 C ATOM 193 CD GLU A 16 -7.291 -0.609 -3.896 1.00 0.00 C ATOM 194 OE1 GLU A 16 -6.262 -0.378 -4.567 1.00 0.00 O ATOM 195 OE2 GLU A 16 -8.448 -0.229 -4.179 1.00 0.00 O ATOM 0 H GLU A 16 -5.986 0.569 0.577 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.498 -1.757 0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.358 0.291 -1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.689 -0.089 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.391 -2.220 -2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.061 -1.905 -2.357 1.00 0.00 H new ATOM 202 N ALA A 17 -4.223 -2.117 -0.336 1.00 0.00 N ATOM 203 CA ALA A 17 -3.148 -3.096 -0.454 1.00 0.00 C ATOM 204 C ALA A 17 -3.175 -4.101 0.700 1.00 0.00 C ATOM 205 O ALA A 17 -3.045 -5.302 0.471 1.00 0.00 O ATOM 206 CB ALA A 17 -1.796 -2.381 -0.532 1.00 0.00 C ATOM 0 H ALA A 17 -3.894 -1.151 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.299 -3.661 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.999 -3.119 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.781 -1.725 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.645 -1.789 0.371 1.00 0.00 H new ATOM 212 N LEU A 18 -3.355 -3.609 1.932 1.00 0.00 N ATOM 213 CA LEU A 18 -3.500 -4.436 3.122 1.00 0.00 C ATOM 214 C LEU A 18 -4.712 -5.358 2.984 1.00 0.00 C ATOM 215 O LEU A 18 -4.587 -6.568 3.160 1.00 0.00 O ATOM 216 CB LEU A 18 -3.643 -3.547 4.368 1.00 0.00 C ATOM 217 CG LEU A 18 -2.346 -2.805 4.739 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.665 -1.701 5.753 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.294 -3.748 5.336 1.00 0.00 C ATOM 0 H LEU A 18 -3.404 -2.609 2.126 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.608 -5.052 3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.434 -2.817 4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.955 -4.163 5.211 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.934 -2.380 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.748 -1.174 6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.374 -0.998 5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.100 -2.144 6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.396 -3.182 5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.691 -4.211 6.240 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.046 -4.523 4.610 1.00 0.00 H new ATOM 231 N HIS A 19 -5.883 -4.789 2.670 1.00 0.00 N ATOM 232 CA HIS A 19 -7.140 -5.524 2.609 1.00 0.00 C ATOM 233 C HIS A 19 -7.366 -6.084 1.202 1.00 0.00 C ATOM 234 O HIS A 19 -8.410 -5.857 0.593 1.00 0.00 O ATOM 235 CB HIS A 19 -8.285 -4.609 3.057 1.00 0.00 C ATOM 236 CG HIS A 19 -8.028 -3.895 4.359 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.315 -4.449 5.414 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.337 -2.622 4.764 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.221 -3.504 6.367 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.829 -2.369 6.032 1.00 0.00 N ATOM 0 H HIS A 19 -5.979 -3.798 2.450 1.00 0.00 H new ATOM 0 HA HIS A 19 -7.103 -6.377 3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -8.470 -3.868 2.279 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.194 -5.203 3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.900 -1.912 4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.706 -3.651 7.305 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.905 -1.512 6.579 1.00 0.00 H new ATOM 248 N ASP A 20 -6.376 -6.827 0.696 1.00 0.00 N ATOM 249 CA ASP A 20 -6.409 -7.482 -0.601 1.00 0.00 C ATOM 250 C ASP A 20 -5.353 -8.589 -0.579 1.00 0.00 C ATOM 251 O ASP A 20 -4.254 -8.342 -0.083 1.00 0.00 O ATOM 252 CB ASP A 20 -6.103 -6.460 -1.705 1.00 0.00 C ATOM 253 CG ASP A 20 -6.186 -7.079 -3.097 1.00 0.00 C ATOM 254 OD1 ASP A 20 -7.325 -7.202 -3.598 1.00 0.00 O ATOM 255 OD2 ASP A 20 -5.114 -7.422 -3.641 1.00 0.00 O ATOM 0 H ASP A 20 -5.504 -6.990 1.200 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.393 -7.906 -0.803 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.806 -5.630 -1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.106 -6.047 -1.551 1.00 0.00 H new ATOM 260 N PRO A 21 -5.645 -9.796 -1.095 1.00 0.00 N ATOM 261 CA PRO A 21 -4.668 -10.862 -1.204 1.00 0.00 C ATOM 262 C PRO A 21 -3.816 -10.580 -2.449 1.00 0.00 C ATOM 263 O PRO A 21 -3.309 -9.470 -2.591 1.00 0.00 O ATOM 264 CB PRO A 21 -5.517 -12.138 -1.253 1.00 0.00 C ATOM 265 CG PRO A 21 -6.724 -11.692 -2.074 1.00 0.00 C ATOM 266 CD PRO A 21 -6.930 -10.247 -1.608 1.00 0.00 C ATOM 0 HA PRO A 21 -3.953 -10.954 -0.387 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -4.985 -12.963 -1.727 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.804 -12.474 -0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.529 -11.749 -3.145 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.600 -12.310 -1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.263 -9.616 -2.432 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.697 -10.193 -0.836 1.00 0.00 H new ATOM 274 N ASN A 22 -3.646 -11.556 -3.351 1.00 0.00 N ATOM 275 CA ASN A 22 -2.846 -11.438 -4.572 1.00 0.00 C ATOM 276 C ASN A 22 -1.387 -11.025 -4.310 1.00 0.00 C ATOM 277 O ASN A 22 -0.687 -10.634 -5.242 1.00 0.00 O ATOM 278 CB ASN A 22 -3.511 -10.461 -5.557 1.00 0.00 C ATOM 279 CG ASN A 22 -5.005 -10.724 -5.729 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.397 -11.707 -6.353 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.846 -9.847 -5.174 1.00 0.00 N ATOM 0 H ASN A 22 -4.075 -12.475 -3.246 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.809 -12.434 -5.012 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.364 -9.440 -5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.019 -10.538 -6.526 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.853 -9.981 -5.261 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.481 -9.043 -4.664 1.00 0.00 H new ATOM 288 N LEU A 23 -0.935 -11.089 -3.050 1.00 0.00 N ATOM 289 CA LEU A 23 0.329 -10.550 -2.578 1.00 0.00 C ATOM 290 C LEU A 23 0.791 -11.423 -1.413 1.00 0.00 C ATOM 291 O LEU A 23 0.001 -11.693 -0.509 1.00 0.00 O ATOM 292 CB LEU A 23 0.121 -9.114 -2.054 1.00 0.00 C ATOM 293 CG LEU A 23 -0.373 -8.071 -3.074 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.847 -6.817 -2.330 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.723 -7.681 -4.069 1.00 0.00 C ATOM 0 H LEU A 23 -1.470 -11.539 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 23 1.060 -10.538 -3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.594 -9.152 -1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.066 -8.763 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.194 -8.517 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.197 -6.077 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.661 -7.080 -1.655 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.020 -6.401 -1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.332 -6.944 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.570 -7.256 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.049 -8.565 -4.617 1.00 0.00 H new ATOM 307 N ASN A 24 2.060 -11.851 -1.419 1.00 0.00 N ATOM 308 CA ASN A 24 2.676 -12.500 -0.267 1.00 0.00 C ATOM 309 C ASN A 24 3.314 -11.417 0.610 1.00 0.00 C ATOM 310 O ASN A 24 3.139 -10.230 0.344 1.00 0.00 O ATOM 311 CB ASN A 24 3.690 -13.565 -0.717 1.00 0.00 C ATOM 312 CG ASN A 24 4.999 -12.979 -1.247 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.000 -11.941 -1.902 1.00 0.00 O ATOM 314 ND2 ASN A 24 6.119 -13.645 -0.961 1.00 0.00 N ATOM 0 H ASN A 24 2.682 -11.755 -2.222 1.00 0.00 H new ATOM 0 HA ASN A 24 1.924 -13.028 0.320 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.910 -14.223 0.124 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.237 -14.181 -1.494 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.019 -13.295 -1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.076 -14.505 -0.413 1.00 0.00 H new ATOM 321 N GLU A 25 4.062 -11.818 1.644 1.00 0.00 N ATOM 322 CA GLU A 25 4.782 -10.899 2.517 1.00 0.00 C ATOM 323 C GLU A 25 5.641 -9.931 1.697 1.00 0.00 C ATOM 324 O GLU A 25 5.543 -8.719 1.875 1.00 0.00 O ATOM 325 CB GLU A 25 5.615 -11.714 3.520 1.00 0.00 C ATOM 326 CG GLU A 25 6.415 -10.852 4.511 1.00 0.00 C ATOM 327 CD GLU A 25 7.680 -10.245 3.902 1.00 0.00 C ATOM 328 OE1 GLU A 25 8.483 -11.030 3.350 1.00 0.00 O ATOM 329 OE2 GLU A 25 7.826 -9.007 3.998 1.00 0.00 O ATOM 0 H GLU A 25 4.182 -12.799 1.896 1.00 0.00 H new ATOM 0 HA GLU A 25 4.076 -10.285 3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.950 -12.372 4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.306 -12.353 2.969 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.777 -10.049 4.881 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.691 -11.462 5.371 1.00 0.00 H new ATOM 336 N GLU A 26 6.476 -10.472 0.804 1.00 0.00 N ATOM 337 CA GLU A 26 7.428 -9.701 0.018 1.00 0.00 C ATOM 338 C GLU A 26 6.711 -8.650 -0.830 1.00 0.00 C ATOM 339 O GLU A 26 7.007 -7.463 -0.720 1.00 0.00 O ATOM 340 CB GLU A 26 8.250 -10.638 -0.875 1.00 0.00 C ATOM 341 CG GLU A 26 9.050 -11.666 -0.067 1.00 0.00 C ATOM 342 CD GLU A 26 9.760 -12.644 -0.997 1.00 0.00 C ATOM 343 OE1 GLU A 26 9.046 -13.499 -1.566 1.00 0.00 O ATOM 344 OE2 GLU A 26 10.997 -12.520 -1.125 1.00 0.00 O ATOM 0 H GLU A 26 6.505 -11.473 0.609 1.00 0.00 H new ATOM 0 HA GLU A 26 8.100 -9.182 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.582 -11.160 -1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.934 -10.047 -1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.781 -11.155 0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.383 -12.210 0.601 1.00 0.00 H new ATOM 351 N GLN A 27 5.771 -9.094 -1.672 1.00 0.00 N ATOM 352 CA GLN A 27 5.022 -8.235 -2.580 1.00 0.00 C ATOM 353 C GLN A 27 4.216 -7.183 -1.815 1.00 0.00 C ATOM 354 O GLN A 27 4.152 -6.033 -2.244 1.00 0.00 O ATOM 355 CB GLN A 27 4.100 -9.089 -3.454 1.00 0.00 C ATOM 356 CG GLN A 27 4.878 -9.955 -4.451 1.00 0.00 C ATOM 357 CD GLN A 27 3.940 -10.929 -5.160 1.00 0.00 C ATOM 358 OE1 GLN A 27 3.496 -10.670 -6.275 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.637 -12.053 -4.509 1.00 0.00 N ATOM 0 H GLN A 27 5.509 -10.078 -1.738 1.00 0.00 H new ATOM 0 HA GLN A 27 5.731 -7.705 -3.216 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.492 -9.731 -2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.415 -8.439 -3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.373 -9.319 -5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.659 -10.508 -3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.029 -12.228 -3.584 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.014 -12.738 -4.937 1.00 0.00 H new ATOM 368 N ARG A 28 3.604 -7.570 -0.689 1.00 0.00 N ATOM 369 CA ARG A 28 2.841 -6.670 0.162 1.00 0.00 C ATOM 370 C ARG A 28 3.736 -5.545 0.679 1.00 0.00 C ATOM 371 O ARG A 28 3.441 -4.376 0.453 1.00 0.00 O ATOM 372 CB ARG A 28 2.197 -7.465 1.304 1.00 0.00 C ATOM 373 CG ARG A 28 1.394 -6.575 2.260 1.00 0.00 C ATOM 374 CD ARG A 28 0.634 -7.428 3.281 1.00 0.00 C ATOM 375 NE ARG A 28 1.525 -8.335 4.019 1.00 0.00 N ATOM 376 CZ ARG A 28 2.340 -7.982 5.027 1.00 0.00 C ATOM 377 NH1 ARG A 28 2.412 -6.711 5.445 1.00 0.00 N ATOM 378 NH2 ARG A 28 3.092 -8.917 5.623 1.00 0.00 N ATOM 0 H ARG A 28 3.630 -8.530 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 28 2.041 -6.206 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.541 -8.228 0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.974 -7.985 1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.065 -5.890 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.691 -5.964 1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.118 -6.775 3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.131 -8.011 2.768 1.00 0.00 H new ATOM 0 HE ARG A 28 1.524 -9.317 3.742 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.842 -5.994 4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.036 -6.461 6.212 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.043 -9.887 5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.714 -8.659 6.389 1.00 0.00 H new ATOM 392 N ASN A 29 4.832 -5.886 1.366 1.00 0.00 N ATOM 393 CA ASN A 29 5.737 -4.889 1.928 1.00 0.00 C ATOM 394 C ASN A 29 6.369 -4.031 0.829 1.00 0.00 C ATOM 395 O ASN A 29 6.567 -2.836 1.034 1.00 0.00 O ATOM 396 CB ASN A 29 6.800 -5.559 2.808 1.00 0.00 C ATOM 397 CG ASN A 29 6.229 -5.956 4.169 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.454 -5.269 5.162 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.484 -7.060 4.228 1.00 0.00 N ATOM 0 H ASN A 29 5.111 -6.851 1.544 1.00 0.00 H new ATOM 0 HA ASN A 29 5.156 -4.219 2.562 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.188 -6.443 2.303 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.640 -4.878 2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.081 -7.357 5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.317 -7.608 3.384 1.00 0.00 H new ATOM 406 N ALA A 30 6.667 -4.621 -0.337 1.00 0.00 N ATOM 407 CA ALA A 30 7.165 -3.891 -1.495 1.00 0.00 C ATOM 408 C ALA A 30 6.140 -2.860 -1.978 1.00 0.00 C ATOM 409 O ALA A 30 6.511 -1.729 -2.279 1.00 0.00 O ATOM 410 CB ALA A 30 7.533 -4.867 -2.614 1.00 0.00 C ATOM 0 H ALA A 30 6.566 -5.623 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 30 8.063 -3.348 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.904 -4.311 -3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.307 -5.549 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.651 -5.438 -2.904 1.00 0.00 H new ATOM 416 N LYS A 31 4.858 -3.240 -2.046 1.00 0.00 N ATOM 417 CA LYS A 31 3.773 -2.350 -2.438 1.00 0.00 C ATOM 418 C LYS A 31 3.668 -1.177 -1.459 1.00 0.00 C ATOM 419 O LYS A 31 3.651 -0.026 -1.892 1.00 0.00 O ATOM 420 CB LYS A 31 2.464 -3.149 -2.556 1.00 0.00 C ATOM 421 CG LYS A 31 1.219 -2.302 -2.855 1.00 0.00 C ATOM 422 CD LYS A 31 1.323 -1.402 -4.095 1.00 0.00 C ATOM 423 CE LYS A 31 1.596 -2.200 -5.369 1.00 0.00 C ATOM 424 NZ LYS A 31 1.583 -1.331 -6.557 1.00 0.00 N ATOM 0 H LYS A 31 4.548 -4.187 -1.827 1.00 0.00 H new ATOM 0 HA LYS A 31 3.979 -1.920 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.578 -3.893 -3.344 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.301 -3.693 -1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.367 -2.970 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.008 -1.676 -1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.396 -0.840 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.121 -0.674 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.563 -2.697 -5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.844 -2.982 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.771 -1.901 -7.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.652 -0.877 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.317 -0.600 -6.461 1.00 0.00 H new ATOM 438 N ILE A 32 3.619 -1.459 -0.149 1.00 0.00 N ATOM 439 CA ILE A 32 3.598 -0.426 0.883 1.00 0.00 C ATOM 440 C ILE A 32 4.799 0.511 0.715 1.00 0.00 C ATOM 441 O ILE A 32 4.629 1.727 0.729 1.00 0.00 O ATOM 442 CB ILE A 32 3.553 -1.051 2.293 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.309 -1.929 2.536 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.645 0.032 3.380 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.967 -1.197 2.456 1.00 0.00 C ATOM 0 H ILE A 32 3.593 -2.410 0.219 1.00 0.00 H new ATOM 0 HA ILE A 32 2.690 0.166 0.768 1.00 0.00 H new ATOM 0 HB ILE A 32 4.423 -1.705 2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.307 -2.738 1.806 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.396 -2.389 3.521 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.611 -0.436 4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.582 0.579 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.808 0.722 3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.156 -1.902 2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.939 -0.406 3.206 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.849 -0.761 1.464 1.00 0.00 H new ATOM 457 N LYS A 33 6.004 -0.044 0.543 1.00 0.00 N ATOM 458 CA LYS A 33 7.223 0.731 0.354 1.00 0.00 C ATOM 459 C LYS A 33 7.115 1.646 -0.870 1.00 0.00 C ATOM 460 O LYS A 33 7.496 2.811 -0.791 1.00 0.00 O ATOM 461 CB LYS A 33 8.429 -0.214 0.260 1.00 0.00 C ATOM 462 CG LYS A 33 9.749 0.562 0.180 1.00 0.00 C ATOM 463 CD LYS A 33 10.939 -0.406 0.203 1.00 0.00 C ATOM 464 CE LYS A 33 12.270 0.327 0.004 1.00 0.00 C ATOM 465 NZ LYS A 33 12.547 1.281 1.092 1.00 0.00 N ATOM 0 H LYS A 33 6.156 -1.053 0.532 1.00 0.00 H new ATOM 0 HA LYS A 33 7.367 1.381 1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.445 -0.872 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.326 -0.850 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.774 1.157 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.821 1.257 1.016 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.956 -0.939 1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.815 -1.154 -0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.079 -0.401 -0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.252 0.859 -0.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.500 1.679 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.846 2.049 1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.491 0.790 2.007 1.00 0.00 H new ATOM 479 N SER A 34 6.596 1.131 -1.992 1.00 0.00 N ATOM 480 CA SER A 34 6.431 1.889 -3.226 1.00 0.00 C ATOM 481 C SER A 34 5.485 3.073 -3.022 1.00 0.00 C ATOM 482 O SER A 34 5.811 4.191 -3.415 1.00 0.00 O ATOM 483 CB SER A 34 5.926 0.975 -4.348 1.00 0.00 C ATOM 484 OG SER A 34 6.840 -0.076 -4.580 1.00 0.00 O ATOM 0 H SER A 34 6.277 0.165 -2.063 1.00 0.00 H new ATOM 0 HA SER A 34 7.404 2.287 -3.515 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.952 0.565 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.788 1.553 -5.262 1.00 0.00 H new ATOM 0 HG SER A 34 6.806 -0.710 -3.833 1.00 0.00 H new ATOM 490 N ILE A 35 4.322 2.830 -2.404 1.00 0.00 N ATOM 491 CA ILE A 35 3.331 3.860 -2.116 1.00 0.00 C ATOM 492 C ILE A 35 3.941 4.927 -1.201 1.00 0.00 C ATOM 493 O ILE A 35 3.806 6.118 -1.469 1.00 0.00 O ATOM 494 CB ILE A 35 2.067 3.222 -1.506 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.365 2.312 -2.532 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.078 4.299 -1.024 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.488 1.253 -1.855 1.00 0.00 C ATOM 0 H ILE A 35 4.045 1.900 -2.089 1.00 0.00 H new ATOM 0 HA ILE A 35 3.031 4.353 -3.041 1.00 0.00 H new ATOM 0 HB ILE A 35 2.385 2.625 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.751 2.921 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.114 1.820 -3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.196 3.819 -0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.556 4.918 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.780 4.923 -1.867 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.012 0.634 -2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.106 0.627 -1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.279 1.744 -1.256 1.00 0.00 H new ATOM 509 N ARG A 36 4.613 4.500 -0.127 1.00 0.00 N ATOM 510 CA ARG A 36 5.216 5.379 0.864 1.00 0.00 C ATOM 511 C ARG A 36 6.335 6.227 0.260 1.00 0.00 C ATOM 512 O ARG A 36 6.450 7.406 0.585 1.00 0.00 O ATOM 513 CB ARG A 36 5.714 4.528 2.037 1.00 0.00 C ATOM 514 CG ARG A 36 6.081 5.377 3.261 1.00 0.00 C ATOM 515 CD ARG A 36 6.364 4.494 4.484 1.00 0.00 C ATOM 516 NE ARG A 36 5.242 3.595 4.795 1.00 0.00 N ATOM 517 CZ ARG A 36 4.053 3.965 5.301 1.00 0.00 C ATOM 518 NH1 ARG A 36 3.812 5.238 5.646 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.091 3.047 5.459 1.00 0.00 N ATOM 0 H ARG A 36 4.752 3.510 0.076 1.00 0.00 H new ATOM 0 HA ARG A 36 4.467 6.083 1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.943 3.810 2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.585 3.954 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.958 5.984 3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.267 6.065 3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.261 3.902 4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.569 5.127 5.347 1.00 0.00 H new ATOM 0 HE ARG A 36 5.379 2.601 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.537 5.945 5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.903 5.499 6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.264 2.077 5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.185 3.318 5.842 1.00 0.00 H new ATOM 533 N ASP A 37 7.149 5.635 -0.621 1.00 0.00 N ATOM 534 CA ASP A 37 8.211 6.328 -1.333 1.00 0.00 C ATOM 535 C ASP A 37 7.622 7.384 -2.271 1.00 0.00 C ATOM 536 O ASP A 37 8.045 8.538 -2.244 1.00 0.00 O ATOM 537 CB ASP A 37 9.057 5.304 -2.100 1.00 0.00 C ATOM 538 CG ASP A 37 10.185 5.975 -2.877 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.214 6.280 -2.236 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.997 6.174 -4.097 1.00 0.00 O ATOM 0 H ASP A 37 7.082 4.645 -0.858 1.00 0.00 H new ATOM 0 HA ASP A 37 8.854 6.846 -0.622 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.477 4.581 -1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.420 4.749 -2.789 1.00 0.00 H new ATOM 545 N ASP A 38 6.643 6.980 -3.091 1.00 0.00 N ATOM 546 CA ASP A 38 5.946 7.838 -4.039 1.00 0.00 C ATOM 547 C ASP A 38 5.328 9.051 -3.338 1.00 0.00 C ATOM 548 O ASP A 38 5.558 10.188 -3.745 1.00 0.00 O ATOM 549 CB ASP A 38 4.875 7.009 -4.762 1.00 0.00 C ATOM 550 CG ASP A 38 3.984 7.868 -5.654 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.498 8.336 -6.692 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.803 8.041 -5.279 1.00 0.00 O ATOM 0 H ASP A 38 6.309 6.016 -3.108 1.00 0.00 H new ATOM 0 HA ASP A 38 6.658 8.223 -4.769 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.359 6.242 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.259 6.493 -4.025 1.00 0.00 H new ATOM 557 N CYS A 39 4.540 8.799 -2.289 1.00 0.00 N ATOM 558 CA CYS A 39 3.832 9.823 -1.535 1.00 0.00 C ATOM 559 C CYS A 39 4.789 10.674 -0.699 1.00 0.00 C ATOM 560 O CYS A 39 4.593 11.880 -0.571 1.00 0.00 O ATOM 561 CB CYS A 39 2.772 9.158 -0.654 1.00 0.00 C ATOM 562 SG CYS A 39 1.441 8.368 -1.597 1.00 0.00 S ATOM 0 H CYS A 39 4.377 7.856 -1.937 1.00 0.00 H new ATOM 0 HA CYS A 39 3.344 10.499 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.252 8.411 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.341 9.907 0.010 1.00 0.00 H new