USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=2 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= 0.888 K(o=1.4,f=-5.6!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.464 K(o=1.4,f=-1.6!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.13) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.0478 K(o=0.048,f=-3.3!) USER MOD Single : A 22 ASN : amide:sc= 0.636 K(o=0.64,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.248 X(o=0.25,f=-0.18) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 71:sc= 0.805 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.505 9.654 -1.604 1.00 0.00 N ATOM 55 CA GLN A 9 -5.070 8.618 -2.533 1.00 0.00 C ATOM 56 C GLN A 9 -4.042 7.691 -1.878 1.00 0.00 C ATOM 57 O GLN A 9 -4.117 6.477 -2.052 1.00 0.00 O ATOM 58 CB GLN A 9 -4.532 9.254 -3.819 1.00 0.00 C ATOM 59 CG GLN A 9 -4.278 8.193 -4.897 1.00 0.00 C ATOM 60 CD GLN A 9 -3.869 8.834 -6.219 1.00 0.00 C ATOM 61 OE1 GLN A 9 -4.634 8.822 -7.180 1.00 0.00 O ATOM 62 NE2 GLN A 9 -2.661 9.397 -6.272 1.00 0.00 N ATOM 0 HA GLN A 9 -5.928 8.001 -2.800 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.245 9.990 -4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.606 9.787 -3.604 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.495 7.512 -4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.179 7.596 -5.043 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.056 9.385 -5.451 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.342 9.839 -7.134 1.00 0.00 H new ATOM 71 N CYS A 10 -3.094 8.252 -1.119 1.00 0.00 N ATOM 72 CA CYS A 10 -2.108 7.476 -0.376 1.00 0.00 C ATOM 73 C CYS A 10 -2.788 6.612 0.689 1.00 0.00 C ATOM 74 O CYS A 10 -2.452 5.438 0.828 1.00 0.00 O ATOM 75 CB CYS A 10 -1.067 8.412 0.242 1.00 0.00 C ATOM 76 SG CYS A 10 -0.067 9.292 -0.986 1.00 0.00 S ATOM 0 H CYS A 10 -2.993 9.261 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.596 6.802 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.575 9.140 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.408 7.833 0.888 1.00 0.00 H new ATOM 81 N GLN A 11 -3.749 7.180 1.431 1.00 0.00 N ATOM 82 CA GLN A 11 -4.514 6.446 2.432 1.00 0.00 C ATOM 83 C GLN A 11 -5.239 5.253 1.799 1.00 0.00 C ATOM 84 O GLN A 11 -5.133 4.135 2.299 1.00 0.00 O ATOM 85 CB GLN A 11 -5.482 7.398 3.152 1.00 0.00 C ATOM 86 CG GLN A 11 -6.326 6.695 4.225 1.00 0.00 C ATOM 87 CD GLN A 11 -5.472 5.972 5.265 1.00 0.00 C ATOM 88 OE1 GLN A 11 -5.502 4.747 5.356 1.00 0.00 O ATOM 89 NE2 GLN A 11 -4.705 6.728 6.053 1.00 0.00 N ATOM 0 H GLN A 11 -4.013 8.162 1.349 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.831 6.039 3.177 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.913 8.204 3.615 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.145 7.857 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.956 7.430 4.726 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.992 5.978 3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.708 7.742 5.946 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.116 6.291 6.762 1.00 0.00 H new ATOM 98 N ARG A 12 -5.958 5.492 0.694 1.00 0.00 N ATOM 99 CA ARG A 12 -6.627 4.462 -0.090 1.00 0.00 C ATOM 100 C ARG A 12 -5.636 3.371 -0.498 1.00 0.00 C ATOM 101 O ARG A 12 -5.899 2.195 -0.266 1.00 0.00 O ATOM 102 CB ARG A 12 -7.264 5.087 -1.338 1.00 0.00 C ATOM 103 CG ARG A 12 -8.540 5.876 -1.017 1.00 0.00 C ATOM 104 CD ARG A 12 -8.857 6.868 -2.142 1.00 0.00 C ATOM 105 NE ARG A 12 -8.782 6.234 -3.466 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.449 6.853 -4.612 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.215 8.173 -4.652 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.347 6.135 -5.738 1.00 0.00 N ATOM 0 H ARG A 12 -6.090 6.431 0.317 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.408 4.010 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.543 5.749 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.499 4.300 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.376 5.189 -0.884 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.416 6.412 -0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.855 7.280 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.157 7.703 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.001 5.239 -3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.288 8.730 -3.801 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.964 8.620 -5.534 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.521 5.130 -5.720 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.095 6.593 -6.614 1.00 0.00 H new ATOM 122 N ARG A 13 -4.506 3.770 -1.097 1.00 0.00 N ATOM 123 CA ARG A 13 -3.446 2.881 -1.555 1.00 0.00 C ATOM 124 C ARG A 13 -2.982 1.944 -0.438 1.00 0.00 C ATOM 125 O ARG A 13 -2.893 0.736 -0.655 1.00 0.00 O ATOM 126 CB ARG A 13 -2.275 3.710 -2.103 1.00 0.00 C ATOM 127 CG ARG A 13 -2.600 4.359 -3.457 1.00 0.00 C ATOM 128 CD ARG A 13 -1.922 3.616 -4.614 1.00 0.00 C ATOM 129 NE ARG A 13 -2.192 2.173 -4.582 1.00 0.00 N ATOM 130 CZ ARG A 13 -3.311 1.572 -5.015 1.00 0.00 C ATOM 131 NH1 ARG A 13 -4.329 2.284 -5.517 1.00 0.00 N ATOM 132 NH2 ARG A 13 -3.412 0.239 -4.938 1.00 0.00 N ATOM 0 H ARG A 13 -4.304 4.753 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.840 2.255 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.015 4.487 -1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.399 3.070 -2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.679 4.364 -3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.274 5.399 -3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.270 4.028 -5.561 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.846 3.783 -4.570 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.463 1.573 -4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.261 3.300 -5.575 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.172 1.810 -5.841 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.643 -0.309 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.258 -0.228 -5.264 1.00 0.00 H new ATOM 146 N PHE A 14 -2.698 2.489 0.752 1.00 0.00 N ATOM 147 CA PHE A 14 -2.318 1.690 1.908 1.00 0.00 C ATOM 148 C PHE A 14 -3.428 0.718 2.295 1.00 0.00 C ATOM 149 O PHE A 14 -3.170 -0.476 2.421 1.00 0.00 O ATOM 150 CB PHE A 14 -1.967 2.587 3.102 1.00 0.00 C ATOM 151 CG PHE A 14 -0.666 3.345 2.957 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.520 2.638 2.692 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.617 4.737 3.158 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.733 3.324 2.552 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.603 5.423 3.034 1.00 0.00 C ATOM 156 CZ PHE A 14 1.779 4.717 2.731 1.00 0.00 C ATOM 0 H PHE A 14 -2.727 3.492 0.933 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.435 1.113 1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.775 3.303 3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.916 1.971 4.000 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.496 1.563 2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.518 5.278 3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.634 2.782 2.306 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.637 6.494 3.172 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.717 5.244 2.636 1.00 0.00 H new ATOM 166 N TYR A 15 -4.647 1.231 2.491 1.00 0.00 N ATOM 167 CA TYR A 15 -5.794 0.455 2.936 1.00 0.00 C ATOM 168 C TYR A 15 -6.026 -0.756 2.027 1.00 0.00 C ATOM 169 O TYR A 15 -5.997 -1.892 2.496 1.00 0.00 O ATOM 170 CB TYR A 15 -7.017 1.379 3.004 1.00 0.00 C ATOM 171 CG TYR A 15 -8.294 0.711 3.473 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.519 0.506 4.848 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.271 0.317 2.539 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.730 -0.057 5.287 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.472 -0.264 2.978 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.704 -0.450 4.352 1.00 0.00 C ATOM 177 OH TYR A 15 -11.872 -1.014 4.774 1.00 0.00 O ATOM 0 H TYR A 15 -4.861 2.217 2.340 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.608 0.053 3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.791 2.209 3.674 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.188 1.805 2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.761 0.782 5.566 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.097 0.462 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.912 -0.188 6.343 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.218 -0.568 2.259 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.433 -1.225 3.998 1.00 0.00 H new ATOM 187 N GLU A 16 -6.244 -0.519 0.729 1.00 0.00 N ATOM 188 CA GLU A 16 -6.544 -1.581 -0.220 1.00 0.00 C ATOM 189 C GLU A 16 -5.407 -2.604 -0.298 1.00 0.00 C ATOM 190 O GLU A 16 -5.675 -3.802 -0.265 1.00 0.00 O ATOM 191 CB GLU A 16 -6.942 -0.996 -1.584 1.00 0.00 C ATOM 192 CG GLU A 16 -5.783 -0.358 -2.357 1.00 0.00 C ATOM 193 CD GLU A 16 -6.296 0.509 -3.503 1.00 0.00 C ATOM 194 OE1 GLU A 16 -6.574 1.699 -3.240 1.00 0.00 O ATOM 195 OE2 GLU A 16 -6.399 -0.033 -4.625 1.00 0.00 O ATOM 0 H GLU A 16 -6.216 0.412 0.314 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.410 -2.137 0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.378 -1.788 -2.193 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.719 -0.247 -1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.181 0.248 -1.680 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.132 -1.138 -2.751 1.00 0.00 H new ATOM 202 N ALA A 17 -4.147 -2.149 -0.375 1.00 0.00 N ATOM 203 CA ALA A 17 -2.988 -3.033 -0.435 1.00 0.00 C ATOM 204 C ALA A 17 -2.893 -3.917 0.811 1.00 0.00 C ATOM 205 O ALA A 17 -2.669 -5.119 0.692 1.00 0.00 O ATOM 206 CB ALA A 17 -1.709 -2.210 -0.617 1.00 0.00 C ATOM 0 H ALA A 17 -3.910 -1.157 -0.397 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.108 -3.693 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.849 -2.879 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.772 -1.639 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.594 -1.526 0.224 1.00 0.00 H new ATOM 212 N LEU A 18 -3.066 -3.318 1.996 1.00 0.00 N ATOM 213 CA LEU A 18 -2.972 -3.988 3.287 1.00 0.00 C ATOM 214 C LEU A 18 -3.932 -5.174 3.373 1.00 0.00 C ATOM 215 O LEU A 18 -3.541 -6.251 3.821 1.00 0.00 O ATOM 216 CB LEU A 18 -3.260 -2.971 4.403 1.00 0.00 C ATOM 217 CG LEU A 18 -3.180 -3.545 5.827 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.794 -4.121 6.141 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.500 -2.429 6.828 1.00 0.00 C ATOM 0 H LEU A 18 -3.281 -2.324 2.079 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.963 -4.384 3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.552 -2.147 4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.255 -2.554 4.249 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.901 -4.359 5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.785 -4.515 7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.566 -4.923 5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.044 -3.335 6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.447 -2.824 7.843 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.778 -1.621 6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.504 -2.048 6.639 1.00 0.00 H new ATOM 231 N HIS A 19 -5.186 -4.972 2.953 1.00 0.00 N ATOM 232 CA HIS A 19 -6.250 -5.949 3.131 1.00 0.00 C ATOM 233 C HIS A 19 -6.327 -6.926 1.956 1.00 0.00 C ATOM 234 O HIS A 19 -6.748 -8.066 2.147 1.00 0.00 O ATOM 235 CB HIS A 19 -7.581 -5.218 3.329 1.00 0.00 C ATOM 236 CG HIS A 19 -7.544 -4.207 4.447 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.021 -4.484 5.702 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.919 -2.888 4.497 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.093 -3.350 6.421 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.625 -2.338 5.739 1.00 0.00 N ATOM 0 H HIS A 19 -5.486 -4.120 2.479 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.030 -6.543 4.018 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.853 -4.714 2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.362 -5.949 3.535 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.380 -2.350 3.682 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.755 -3.269 7.444 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.781 -1.381 6.055 1.00 0.00 H new ATOM 248 N ASP A 20 -5.923 -6.497 0.752 1.00 0.00 N ATOM 249 CA ASP A 20 -5.886 -7.340 -0.435 1.00 0.00 C ATOM 250 C ASP A 20 -4.974 -8.548 -0.197 1.00 0.00 C ATOM 251 O ASP A 20 -3.792 -8.350 0.086 1.00 0.00 O ATOM 252 CB ASP A 20 -5.366 -6.519 -1.625 1.00 0.00 C ATOM 253 CG ASP A 20 -5.123 -7.371 -2.869 1.00 0.00 C ATOM 254 OD1 ASP A 20 -6.070 -8.084 -3.267 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.996 -7.295 -3.404 1.00 0.00 O ATOM 0 H ASP A 20 -5.610 -5.541 0.581 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.892 -7.700 -0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.085 -5.735 -1.862 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.437 -6.024 -1.341 1.00 0.00 H new ATOM 260 N PRO A 21 -5.479 -9.789 -0.328 1.00 0.00 N ATOM 261 CA PRO A 21 -4.656 -10.982 -0.334 1.00 0.00 C ATOM 262 C PRO A 21 -4.091 -11.103 -1.758 1.00 0.00 C ATOM 263 O PRO A 21 -3.619 -10.102 -2.293 1.00 0.00 O ATOM 264 CB PRO A 21 -5.621 -12.094 0.090 1.00 0.00 C ATOM 265 CG PRO A 21 -6.910 -11.688 -0.620 1.00 0.00 C ATOM 266 CD PRO A 21 -6.870 -10.158 -0.556 1.00 0.00 C ATOM 0 HA PRO A 21 -3.796 -11.001 0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.274 -13.077 -0.227 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.747 -12.134 1.172 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.935 -12.049 -1.648 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.791 -12.090 -0.119 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.240 -9.721 -1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.506 -9.787 0.247 1.00 0.00 H new ATOM 274 N ASN A 22 -4.146 -12.290 -2.378 1.00 0.00 N ATOM 275 CA ASN A 22 -3.669 -12.588 -3.732 1.00 0.00 C ATOM 276 C ASN A 22 -2.139 -12.575 -3.847 1.00 0.00 C ATOM 277 O ASN A 22 -1.551 -13.527 -4.356 1.00 0.00 O ATOM 278 CB ASN A 22 -4.324 -11.687 -4.793 1.00 0.00 C ATOM 279 CG ASN A 22 -5.847 -11.780 -4.753 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.421 -12.763 -5.215 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.512 -10.763 -4.202 1.00 0.00 N ATOM 0 H ASN A 22 -4.546 -13.110 -1.923 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.985 -13.611 -3.936 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.019 -10.653 -4.631 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.968 -11.973 -5.783 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.531 -10.786 -4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.002 -9.963 -3.828 1.00 0.00 H new ATOM 288 N LEU A 23 -1.500 -11.502 -3.371 1.00 0.00 N ATOM 289 CA LEU A 23 -0.066 -11.286 -3.396 1.00 0.00 C ATOM 290 C LEU A 23 0.539 -11.886 -2.125 1.00 0.00 C ATOM 291 O LEU A 23 -0.178 -12.127 -1.152 1.00 0.00 O ATOM 292 CB LEU A 23 0.206 -9.773 -3.419 1.00 0.00 C ATOM 293 CG LEU A 23 -0.601 -8.970 -4.453 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.243 -7.485 -4.319 1.00 0.00 C ATOM 295 CD2 LEU A 23 -0.316 -9.442 -5.882 1.00 0.00 C ATOM 0 H LEU A 23 -2.002 -10.727 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 23 0.374 -11.754 -4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.003 -9.369 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.267 -9.615 -3.611 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.662 -9.125 -4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.810 -6.907 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.487 -7.141 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.823 -7.350 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.904 -8.851 -6.584 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.744 -9.317 -6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.585 -10.494 -5.978 1.00 0.00 H new ATOM 307 N ASN A 24 1.856 -12.119 -2.127 1.00 0.00 N ATOM 308 CA ASN A 24 2.566 -12.595 -0.945 1.00 0.00 C ATOM 309 C ASN A 24 3.070 -11.415 -0.108 1.00 0.00 C ATOM 310 O ASN A 24 2.887 -10.254 -0.476 1.00 0.00 O ATOM 311 CB ASN A 24 3.683 -13.575 -1.340 1.00 0.00 C ATOM 312 CG ASN A 24 4.926 -12.917 -1.939 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.905 -11.757 -2.339 1.00 0.00 O ATOM 314 ND2 ASN A 24 6.027 -13.669 -1.991 1.00 0.00 N ATOM 0 H ASN A 24 2.452 -11.983 -2.944 1.00 0.00 H new ATOM 0 HA ASN A 24 1.875 -13.153 -0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.978 -14.143 -0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.284 -14.289 -2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.890 -13.283 -2.373 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.005 -14.630 -1.649 1.00 0.00 H new ATOM 321 N GLU A 25 3.715 -11.728 1.021 1.00 0.00 N ATOM 322 CA GLU A 25 4.274 -10.744 1.937 1.00 0.00 C ATOM 323 C GLU A 25 5.291 -9.841 1.234 1.00 0.00 C ATOM 324 O GLU A 25 5.304 -8.638 1.481 1.00 0.00 O ATOM 325 CB GLU A 25 4.903 -11.470 3.135 1.00 0.00 C ATOM 326 CG GLU A 25 5.393 -10.487 4.205 1.00 0.00 C ATOM 327 CD GLU A 25 5.938 -11.229 5.422 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.139 -11.575 5.386 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.144 -11.439 6.364 1.00 0.00 O ATOM 0 H GLU A 25 3.863 -12.691 1.324 1.00 0.00 H new ATOM 0 HA GLU A 25 3.474 -10.096 2.294 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.171 -12.149 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.739 -12.080 2.792 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.170 -9.847 3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.573 -9.836 4.509 1.00 0.00 H new ATOM 336 N GLU A 26 6.140 -10.413 0.369 1.00 0.00 N ATOM 337 CA GLU A 26 7.187 -9.679 -0.330 1.00 0.00 C ATOM 338 C GLU A 26 6.584 -8.555 -1.173 1.00 0.00 C ATOM 339 O GLU A 26 6.914 -7.386 -0.985 1.00 0.00 O ATOM 340 CB GLU A 26 8.019 -10.623 -1.210 1.00 0.00 C ATOM 341 CG GLU A 26 8.670 -11.757 -0.409 1.00 0.00 C ATOM 342 CD GLU A 26 9.520 -12.641 -1.316 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.923 -13.277 -2.212 1.00 0.00 O ATOM 344 OE2 GLU A 26 10.751 -12.666 -1.100 1.00 0.00 O ATOM 0 H GLU A 26 6.114 -11.406 0.138 1.00 0.00 H new ATOM 0 HA GLU A 26 7.847 -9.236 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.380 -11.050 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.795 -10.050 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.290 -11.339 0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.898 -12.358 0.073 1.00 0.00 H new ATOM 351 N GLN A 27 5.690 -8.927 -2.093 1.00 0.00 N ATOM 352 CA GLN A 27 4.987 -8.017 -2.984 1.00 0.00 C ATOM 353 C GLN A 27 4.247 -6.939 -2.190 1.00 0.00 C ATOM 354 O GLN A 27 4.371 -5.755 -2.492 1.00 0.00 O ATOM 355 CB GLN A 27 3.987 -8.824 -3.817 1.00 0.00 C ATOM 356 CG GLN A 27 4.664 -9.733 -4.848 1.00 0.00 C ATOM 357 CD GLN A 27 3.648 -10.694 -5.461 1.00 0.00 C ATOM 358 OE1 GLN A 27 3.160 -11.598 -4.785 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.320 -10.504 -6.740 1.00 0.00 N ATOM 0 H GLN A 27 5.431 -9.903 -2.238 1.00 0.00 H new ATOM 0 HA GLN A 27 5.709 -7.522 -3.633 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.375 -9.432 -3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.314 -8.138 -4.332 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.120 -9.128 -5.632 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.467 -10.297 -4.373 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.746 -9.743 -7.268 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.643 -11.120 -7.190 1.00 0.00 H new ATOM 368 N ARG A 28 3.471 -7.355 -1.184 1.00 0.00 N ATOM 369 CA ARG A 28 2.602 -6.471 -0.424 1.00 0.00 C ATOM 370 C ARG A 28 3.395 -5.468 0.421 1.00 0.00 C ATOM 371 O ARG A 28 3.029 -4.294 0.461 1.00 0.00 O ATOM 372 CB ARG A 28 1.630 -7.324 0.395 1.00 0.00 C ATOM 373 CG ARG A 28 0.653 -6.494 1.240 1.00 0.00 C ATOM 374 CD ARG A 28 -0.607 -7.302 1.580 1.00 0.00 C ATOM 375 NE ARG A 28 -0.276 -8.680 1.974 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.466 -9.784 1.228 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.226 -9.774 0.123 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.123 -10.931 1.590 1.00 0.00 N ATOM 0 H ARG A 28 3.433 -8.327 -0.877 1.00 0.00 H new ATOM 0 HA ARG A 28 2.020 -5.852 -1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.062 -7.964 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.200 -7.981 1.052 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.143 -6.175 2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.374 -5.591 0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.147 -6.811 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.273 -7.320 0.717 1.00 0.00 H new ATOM 0 HE ARG A 28 0.136 -8.811 2.898 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.681 -8.911 -0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.349 -10.629 -0.419 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.709 -10.962 2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.015 -11.773 1.032 1.00 0.00 H new ATOM 392 N ASN A 29 4.478 -5.894 1.087 1.00 0.00 N ATOM 393 CA ASN A 29 5.283 -4.967 1.878 1.00 0.00 C ATOM 394 C ASN A 29 6.060 -4.017 0.965 1.00 0.00 C ATOM 395 O ASN A 29 6.174 -2.834 1.271 1.00 0.00 O ATOM 396 CB ASN A 29 6.177 -5.693 2.895 1.00 0.00 C ATOM 397 CG ASN A 29 7.593 -5.978 2.403 1.00 0.00 C ATOM 398 OD1 ASN A 29 8.479 -5.134 2.517 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.814 -7.172 1.864 1.00 0.00 N ATOM 0 H ASN A 29 4.809 -6.859 1.092 1.00 0.00 H new ATOM 0 HA ASN A 29 4.607 -4.357 2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.235 -5.092 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.704 -6.636 3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.746 -7.415 1.527 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.052 -7.846 1.787 1.00 0.00 H new ATOM 406 N ALA A 30 6.579 -4.532 -0.158 1.00 0.00 N ATOM 407 CA ALA A 30 7.259 -3.736 -1.172 1.00 0.00 C ATOM 408 C ALA A 30 6.330 -2.666 -1.755 1.00 0.00 C ATOM 409 O ALA A 30 6.759 -1.537 -1.978 1.00 0.00 O ATOM 410 CB ALA A 30 7.807 -4.645 -2.275 1.00 0.00 C ATOM 0 H ALA A 30 6.534 -5.526 -0.384 1.00 0.00 H new ATOM 0 HA ALA A 30 8.094 -3.220 -0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.313 -4.040 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.514 -5.354 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.985 -5.189 -2.740 1.00 0.00 H new ATOM 416 N LYS A 31 5.058 -3.013 -1.989 1.00 0.00 N ATOM 417 CA LYS A 31 4.032 -2.075 -2.425 1.00 0.00 C ATOM 418 C LYS A 31 3.885 -0.954 -1.395 1.00 0.00 C ATOM 419 O LYS A 31 3.969 0.216 -1.759 1.00 0.00 O ATOM 420 CB LYS A 31 2.727 -2.842 -2.693 1.00 0.00 C ATOM 421 CG LYS A 31 1.481 -1.987 -2.961 1.00 0.00 C ATOM 422 CD LYS A 31 1.681 -0.914 -4.040 1.00 0.00 C ATOM 423 CE LYS A 31 0.348 -0.581 -4.719 1.00 0.00 C ATOM 424 NZ LYS A 31 0.483 0.574 -5.623 1.00 0.00 N ATOM 0 H LYS A 31 4.715 -3.967 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 31 4.314 -1.594 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.884 -3.496 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.524 -3.483 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.662 -2.641 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.179 -1.502 -2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.103 -0.014 -3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.397 -1.266 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.003 -1.447 -5.281 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.405 -0.366 -3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.435 0.776 -6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.795 1.405 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.185 0.358 -6.360 1.00 0.00 H new ATOM 438 N ILE A 32 3.698 -1.293 -0.113 1.00 0.00 N ATOM 439 CA ILE A 32 3.630 -0.303 0.959 1.00 0.00 C ATOM 440 C ILE A 32 4.899 0.557 1.012 1.00 0.00 C ATOM 441 O ILE A 32 4.796 1.766 1.201 1.00 0.00 O ATOM 442 CB ILE A 32 3.259 -0.982 2.292 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.786 -1.432 2.186 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.478 -0.057 3.501 1.00 0.00 C ATOM 445 CD1 ILE A 32 1.154 -1.820 3.522 1.00 0.00 C ATOM 0 H ILE A 32 3.591 -2.256 0.205 1.00 0.00 H new ATOM 0 HA ILE A 32 2.827 0.404 0.749 1.00 0.00 H new ATOM 0 HB ILE A 32 3.911 -1.839 2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.202 -0.626 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.725 -2.282 1.507 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.202 -0.582 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.527 0.233 3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.860 0.834 3.394 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.120 -2.124 3.361 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.711 -2.648 3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.180 -0.966 4.199 1.00 0.00 H new ATOM 457 N LYS A 33 6.084 -0.035 0.828 1.00 0.00 N ATOM 458 CA LYS A 33 7.342 0.700 0.794 1.00 0.00 C ATOM 459 C LYS A 33 7.349 1.716 -0.355 1.00 0.00 C ATOM 460 O LYS A 33 7.779 2.853 -0.168 1.00 0.00 O ATOM 461 CB LYS A 33 8.513 -0.287 0.701 1.00 0.00 C ATOM 462 CG LYS A 33 9.864 0.414 0.882 1.00 0.00 C ATOM 463 CD LYS A 33 11.000 -0.613 0.834 1.00 0.00 C ATOM 464 CE LYS A 33 12.356 0.076 1.009 1.00 0.00 C ATOM 465 NZ LYS A 33 13.459 -0.897 0.961 1.00 0.00 N ATOM 0 H LYS A 33 6.192 -1.041 0.699 1.00 0.00 H new ATOM 0 HA LYS A 33 7.454 1.269 1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.399 -1.059 1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.490 -0.788 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.004 1.159 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.883 0.944 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.859 -1.356 1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.976 -1.145 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.491 0.822 0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.377 0.606 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.365 -0.401 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.341 -1.594 1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.452 -1.385 0.043 1.00 0.00 H new ATOM 479 N SER A 34 6.864 1.312 -1.536 1.00 0.00 N ATOM 480 CA SER A 34 6.771 2.173 -2.707 1.00 0.00 C ATOM 481 C SER A 34 5.803 3.333 -2.460 1.00 0.00 C ATOM 482 O SER A 34 6.116 4.473 -2.800 1.00 0.00 O ATOM 483 CB SER A 34 6.347 1.357 -3.933 1.00 0.00 C ATOM 484 OG SER A 34 7.245 0.288 -4.151 1.00 0.00 O ATOM 0 H SER A 34 6.523 0.365 -1.700 1.00 0.00 H new ATOM 0 HA SER A 34 7.756 2.599 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.339 0.969 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.317 2.000 -4.813 1.00 0.00 H new ATOM 0 HG SER A 34 7.126 -0.387 -3.450 1.00 0.00 H new ATOM 490 N ILE A 35 4.636 3.048 -1.865 1.00 0.00 N ATOM 491 CA ILE A 35 3.640 4.062 -1.542 1.00 0.00 C ATOM 492 C ILE A 35 4.239 5.060 -0.544 1.00 0.00 C ATOM 493 O ILE A 35 4.153 6.260 -0.775 1.00 0.00 O ATOM 494 CB ILE A 35 2.336 3.417 -1.030 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.680 2.510 -2.086 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.309 4.501 -0.678 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.757 1.470 -1.438 1.00 0.00 C ATOM 0 H ILE A 35 4.362 2.103 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 35 3.369 4.611 -2.444 1.00 0.00 H new ATOM 0 HB ILE A 35 2.613 2.825 -0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.108 3.119 -2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.453 2.003 -2.663 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.393 4.032 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.715 5.148 0.100 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.088 5.095 -1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.311 0.847 -2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.335 0.845 -0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.031 1.979 -0.883 1.00 0.00 H new ATOM 509 N ARG A 36 4.859 4.579 0.544 1.00 0.00 N ATOM 510 CA ARG A 36 5.555 5.413 1.524 1.00 0.00 C ATOM 511 C ARG A 36 6.574 6.331 0.849 1.00 0.00 C ATOM 512 O ARG A 36 6.581 7.532 1.110 1.00 0.00 O ATOM 513 CB ARG A 36 6.268 4.537 2.565 1.00 0.00 C ATOM 514 CG ARG A 36 5.311 3.954 3.606 1.00 0.00 C ATOM 515 CD ARG A 36 5.997 2.920 4.504 1.00 0.00 C ATOM 516 NE ARG A 36 7.059 3.520 5.322 1.00 0.00 N ATOM 517 CZ ARG A 36 8.374 3.534 5.041 1.00 0.00 C ATOM 518 NH1 ARG A 36 8.857 2.995 3.913 1.00 0.00 N ATOM 519 NH2 ARG A 36 9.222 4.102 5.909 1.00 0.00 N ATOM 0 H ARG A 36 4.889 3.584 0.767 1.00 0.00 H new ATOM 0 HA ARG A 36 4.806 6.030 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.783 3.723 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.030 5.130 3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.911 4.760 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.465 3.489 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.256 2.457 5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.419 2.127 3.887 1.00 0.00 H new ATOM 0 HE ARG A 36 6.770 3.971 6.190 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.222 2.560 3.243 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.859 3.019 3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.868 4.517 6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.222 4.119 5.708 1.00 0.00 H new ATOM 533 N ASP A 37 7.431 5.766 -0.009 1.00 0.00 N ATOM 534 CA ASP A 37 8.474 6.504 -0.707 1.00 0.00 C ATOM 535 C ASP A 37 7.876 7.627 -1.559 1.00 0.00 C ATOM 536 O ASP A 37 8.313 8.772 -1.467 1.00 0.00 O ATOM 537 CB ASP A 37 9.300 5.531 -1.558 1.00 0.00 C ATOM 538 CG ASP A 37 10.416 6.251 -2.309 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.455 6.517 -1.667 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.209 6.526 -3.511 1.00 0.00 O ATOM 0 H ASP A 37 7.414 4.772 -0.236 1.00 0.00 H new ATOM 0 HA ASP A 37 9.131 6.976 0.024 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.730 4.761 -0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.648 5.026 -2.271 1.00 0.00 H new ATOM 545 N ASP A 38 6.875 7.292 -2.381 1.00 0.00 N ATOM 546 CA ASP A 38 6.199 8.222 -3.275 1.00 0.00 C ATOM 547 C ASP A 38 5.507 9.347 -2.497 1.00 0.00 C ATOM 548 O ASP A 38 5.702 10.524 -2.794 1.00 0.00 O ATOM 549 CB ASP A 38 5.189 7.436 -4.121 1.00 0.00 C ATOM 550 CG ASP A 38 4.392 8.350 -5.046 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.954 8.726 -6.097 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.235 8.658 -4.685 1.00 0.00 O ATOM 0 H ASP A 38 6.508 6.342 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 38 6.934 8.697 -3.924 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.716 6.688 -4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.505 6.898 -3.464 1.00 0.00 H new ATOM 557 N CYS A 39 4.687 8.971 -1.512 1.00 0.00 N ATOM 558 CA CYS A 39 3.838 9.865 -0.739 1.00 0.00 C ATOM 559 C CYS A 39 4.642 10.735 0.229 1.00 0.00 C ATOM 560 O CYS A 39 4.237 11.856 0.527 1.00 0.00 O ATOM 561 CB CYS A 39 2.792 9.031 0.007 1.00 0.00 C ATOM 562 SG CYS A 39 1.640 8.171 -1.098 1.00 0.00 S ATOM 0 H CYS A 39 4.597 7.997 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 39 3.342 10.552 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.301 8.297 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.227 9.682 0.674 1.00 0.00 H new