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= 1.13 K(o=1.8,f=-5.4!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.652 K(o=1.8,f=0.54) USER MOD Single : A 9 GLN : amide:sc= 0.355 K(o=0.35,f=-6!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.81 K(o=0.81,f=-3.8!) USER MOD Single : A 22 ASN : amide:sc= -0.0709 X(o=-0.071,f=-0.24) USER MOD Single : A 29 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 142:sc= 0 (180deg=-0.0872) USER MOD Single : A 34 SER OG : rot 76:sc= 0.459 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.701 8.971 -1.266 1.00 0.00 N ATOM 55 CA GLN A 9 -5.057 8.147 -2.279 1.00 0.00 C ATOM 56 C GLN A 9 -3.895 7.341 -1.690 1.00 0.00 C ATOM 57 O GLN A 9 -3.845 6.129 -1.879 1.00 0.00 O ATOM 58 CB GLN A 9 -4.677 8.959 -3.529 1.00 0.00 C ATOM 59 CG GLN A 9 -4.314 8.063 -4.718 1.00 0.00 C ATOM 60 CD GLN A 9 -5.438 7.119 -5.140 1.00 0.00 C ATOM 61 OE1 GLN A 9 -5.270 5.902 -5.119 1.00 0.00 O ATOM 62 NE2 GLN A 9 -6.590 7.671 -5.523 1.00 0.00 N ATOM 0 HA GLN A 9 -5.785 7.413 -2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.509 9.606 -3.806 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.833 9.608 -3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.042 8.692 -5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.433 7.474 -4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.693 8.686 -5.527 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.368 7.078 -5.811 1.00 0.00 H new ATOM 71 N CYS A 10 -2.971 7.986 -0.967 1.00 0.00 N ATOM 72 CA CYS A 10 -1.892 7.301 -0.261 1.00 0.00 C ATOM 73 C CYS A 10 -2.479 6.330 0.765 1.00 0.00 C ATOM 74 O CYS A 10 -2.185 5.136 0.725 1.00 0.00 O ATOM 75 CB CYS A 10 -0.957 8.321 0.402 1.00 0.00 C ATOM 76 SG CYS A 10 -0.163 9.460 -0.759 1.00 0.00 S ATOM 0 H CYS A 10 -2.955 9.000 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.301 6.726 -0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.526 8.899 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.185 7.785 0.954 1.00 0.00 H new ATOM 81 N GLN A 11 -3.328 6.844 1.664 1.00 0.00 N ATOM 82 CA GLN A 11 -4.009 6.046 2.675 1.00 0.00 C ATOM 83 C GLN A 11 -4.909 4.976 2.048 1.00 0.00 C ATOM 84 O GLN A 11 -4.988 3.862 2.563 1.00 0.00 O ATOM 85 CB GLN A 11 -4.765 6.956 3.654 1.00 0.00 C ATOM 86 CG GLN A 11 -5.996 7.635 3.038 1.00 0.00 C ATOM 87 CD GLN A 11 -6.557 8.713 3.962 1.00 0.00 C ATOM 88 OE1 GLN A 11 -6.506 9.899 3.648 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.100 8.303 5.110 1.00 0.00 N ATOM 0 H GLN A 11 -3.559 7.837 1.705 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.257 5.503 3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.079 6.367 4.516 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.084 7.723 4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.727 8.079 2.079 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.764 6.888 2.839 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.124 7.309 5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.491 8.984 5.761 1.00 0.00 H new ATOM 98 N ARG A 12 -5.576 5.312 0.936 1.00 0.00 N ATOM 99 CA ARG A 12 -6.449 4.398 0.215 1.00 0.00 C ATOM 100 C ARG A 12 -5.649 3.191 -0.279 1.00 0.00 C ATOM 101 O ARG A 12 -6.054 2.052 -0.065 1.00 0.00 O ATOM 102 CB ARG A 12 -7.111 5.131 -0.959 1.00 0.00 C ATOM 103 CG ARG A 12 -8.276 4.320 -1.541 1.00 0.00 C ATOM 104 CD ARG A 12 -8.607 4.785 -2.964 1.00 0.00 C ATOM 105 NE ARG A 12 -7.520 4.459 -3.900 1.00 0.00 N ATOM 106 CZ ARG A 12 -7.254 3.237 -4.391 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.026 2.185 -4.088 1.00 0.00 N ATOM 108 NH2 ARG A 12 -6.197 3.074 -5.197 1.00 0.00 N ATOM 0 H ARG A 12 -5.519 6.238 0.513 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.231 4.040 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.474 6.103 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.371 5.317 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.019 3.261 -1.551 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.154 4.429 -0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.531 4.312 -3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.781 5.861 -2.966 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.918 5.225 -4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.832 2.304 -3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.808 1.265 -4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.606 3.872 -5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.983 2.152 -5.577 1.00 0.00 H new ATOM 122 N ARG A 13 -4.511 3.447 -0.935 1.00 0.00 N ATOM 123 CA ARG A 13 -3.638 2.412 -1.462 1.00 0.00 C ATOM 124 C ARG A 13 -3.016 1.577 -0.340 1.00 0.00 C ATOM 125 O ARG A 13 -2.873 0.369 -0.511 1.00 0.00 O ATOM 126 CB ARG A 13 -2.560 3.029 -2.355 1.00 0.00 C ATOM 127 CG ARG A 13 -3.148 3.519 -3.683 1.00 0.00 C ATOM 128 CD ARG A 13 -2.089 4.269 -4.493 1.00 0.00 C ATOM 129 NE ARG A 13 -1.716 5.527 -3.835 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.749 6.356 -4.256 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.035 6.028 -5.292 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.569 7.529 -3.635 1.00 0.00 N ATOM 0 H ARG A 13 -4.174 4.393 -1.113 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.242 1.737 -2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.087 3.862 -1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.781 2.292 -2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.521 2.671 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.999 4.173 -3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.206 3.641 -4.613 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.470 4.477 -5.493 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.231 5.791 -2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.100 5.138 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.766 6.668 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.165 7.786 -2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.164 8.165 -3.949 1.00 0.00 H new ATOM 146 N PHE A 14 -2.658 2.190 0.799 1.00 0.00 N ATOM 147 CA PHE A 14 -2.169 1.441 1.953 1.00 0.00 C ATOM 148 C PHE A 14 -3.221 0.429 2.412 1.00 0.00 C ATOM 149 O PHE A 14 -2.927 -0.760 2.510 1.00 0.00 O ATOM 150 CB PHE A 14 -1.795 2.369 3.121 1.00 0.00 C ATOM 151 CG PHE A 14 -0.692 3.390 2.896 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.391 3.127 2.035 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.676 4.558 3.684 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.446 4.047 1.931 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.351 5.504 3.535 1.00 0.00 C ATOM 156 CZ PHE A 14 1.411 5.252 2.650 1.00 0.00 C ATOM 0 H PHE A 14 -2.700 3.199 0.939 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.267 0.914 1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.694 2.909 3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.504 1.743 3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.410 2.217 1.454 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.459 4.727 4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.290 3.826 1.294 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.325 6.424 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.196 5.982 2.523 1.00 0.00 H new ATOM 166 N TYR A 15 -4.440 0.907 2.686 1.00 0.00 N ATOM 167 CA TYR A 15 -5.573 0.102 3.127 1.00 0.00 C ATOM 168 C TYR A 15 -5.864 -1.030 2.135 1.00 0.00 C ATOM 169 O TYR A 15 -5.999 -2.186 2.531 1.00 0.00 O ATOM 170 CB TYR A 15 -6.774 1.039 3.304 1.00 0.00 C ATOM 171 CG TYR A 15 -8.072 0.380 3.725 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.309 0.094 5.082 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.097 0.181 2.780 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.580 -0.340 5.500 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.358 -0.281 3.194 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.601 -0.538 4.554 1.00 0.00 C ATOM 177 OH TYR A 15 -11.828 -0.983 4.953 1.00 0.00 O ATOM 0 H TYR A 15 -4.667 1.898 2.603 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.350 -0.382 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.515 1.794 4.046 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.943 1.562 2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.514 0.208 5.804 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.914 0.384 1.735 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.772 -0.521 6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.141 -0.439 2.467 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.416 -1.064 4.173 1.00 0.00 H new ATOM 187 N GLU A 16 -5.944 -0.688 0.844 1.00 0.00 N ATOM 188 CA GLU A 16 -6.170 -1.620 -0.250 1.00 0.00 C ATOM 189 C GLU A 16 -5.116 -2.730 -0.245 1.00 0.00 C ATOM 190 O GLU A 16 -5.469 -3.907 -0.241 1.00 0.00 O ATOM 191 CB GLU A 16 -6.168 -0.833 -1.567 1.00 0.00 C ATOM 192 CG GLU A 16 -6.457 -1.704 -2.794 1.00 0.00 C ATOM 193 CD GLU A 16 -6.497 -0.848 -4.058 1.00 0.00 C ATOM 194 OE1 GLU A 16 -5.415 -0.359 -4.450 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.608 -0.689 -4.607 1.00 0.00 O ATOM 0 H GLU A 16 -5.849 0.278 0.529 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.137 -2.110 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.913 -0.040 -1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.199 -0.351 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.690 -2.472 -2.891 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.409 -2.219 -2.666 1.00 0.00 H new ATOM 202 N ALA A 17 -3.830 -2.353 -0.238 1.00 0.00 N ATOM 203 CA ALA A 17 -2.702 -3.277 -0.231 1.00 0.00 C ATOM 204 C ALA A 17 -2.734 -4.191 0.996 1.00 0.00 C ATOM 205 O ALA A 17 -2.454 -5.383 0.878 1.00 0.00 O ATOM 206 CB ALA A 17 -1.390 -2.491 -0.297 1.00 0.00 C ATOM 0 H ALA A 17 -3.545 -1.374 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.775 -3.918 -1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.549 -3.185 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.366 -1.899 -1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.319 -1.828 0.566 1.00 0.00 H new ATOM 212 N LEU A 18 -3.085 -3.640 2.167 1.00 0.00 N ATOM 213 CA LEU A 18 -3.256 -4.404 3.396 1.00 0.00 C ATOM 214 C LEU A 18 -4.268 -5.528 3.157 1.00 0.00 C ATOM 215 O LEU A 18 -4.013 -6.682 3.495 1.00 0.00 O ATOM 216 CB LEU A 18 -3.706 -3.471 4.537 1.00 0.00 C ATOM 217 CG LEU A 18 -3.253 -3.881 5.951 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.625 -5.320 6.319 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.749 -3.657 6.153 1.00 0.00 C ATOM 0 H LEU A 18 -3.258 -2.641 2.281 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.307 -4.853 3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.331 -2.468 4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.794 -3.413 4.526 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.803 -3.227 6.628 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.275 -5.540 7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.708 -5.438 6.277 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.157 -6.008 5.615 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.469 -3.958 7.162 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.192 -4.252 5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.516 -2.602 6.011 1.00 0.00 H new ATOM 231 N HIS A 19 -5.412 -5.187 2.553 1.00 0.00 N ATOM 232 CA HIS A 19 -6.499 -6.120 2.290 1.00 0.00 C ATOM 233 C HIS A 19 -6.399 -6.702 0.875 1.00 0.00 C ATOM 234 O HIS A 19 -7.416 -6.838 0.196 1.00 0.00 O ATOM 235 CB HIS A 19 -7.834 -5.399 2.519 1.00 0.00 C ATOM 236 CG HIS A 19 -7.895 -4.630 3.816 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.327 -5.088 4.997 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.395 -3.388 4.114 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.487 -4.120 5.916 1.00 0.00 C ATOM 240 NE2 HIS A 19 -8.139 -3.060 5.440 1.00 0.00 N ATOM 0 H HIS A 19 -5.606 -4.239 2.231 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.431 -6.965 2.975 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -8.012 -4.712 1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.640 -6.133 2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.916 -2.752 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.126 -4.194 6.931 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.392 -2.205 5.935 1.00 0.00 H new ATOM 248 N ASP A 20 -5.181 -7.053 0.434 1.00 0.00 N ATOM 249 CA ASP A 20 -4.922 -7.649 -0.871 1.00 0.00 C ATOM 250 C ASP A 20 -4.329 -9.047 -0.659 1.00 0.00 C ATOM 251 O ASP A 20 -3.110 -9.174 -0.564 1.00 0.00 O ATOM 252 CB ASP A 20 -3.983 -6.739 -1.679 1.00 0.00 C ATOM 253 CG ASP A 20 -3.868 -7.157 -3.144 1.00 0.00 C ATOM 254 OD1 ASP A 20 -3.970 -8.373 -3.416 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.677 -6.243 -3.976 1.00 0.00 O ATOM 0 H ASP A 20 -4.337 -6.925 0.991 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.845 -7.749 -1.442 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.346 -5.712 -1.626 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.993 -6.751 -1.224 1.00 0.00 H new ATOM 260 N PRO A 21 -5.157 -10.103 -0.583 1.00 0.00 N ATOM 261 CA PRO A 21 -4.691 -11.462 -0.342 1.00 0.00 C ATOM 262 C PRO A 21 -3.963 -12.044 -1.559 1.00 0.00 C ATOM 263 O PRO A 21 -3.125 -12.929 -1.399 1.00 0.00 O ATOM 264 CB PRO A 21 -5.949 -12.265 -0.001 1.00 0.00 C ATOM 265 CG PRO A 21 -7.042 -11.543 -0.785 1.00 0.00 C ATOM 266 CD PRO A 21 -6.607 -10.079 -0.715 1.00 0.00 C ATOM 0 HA PRO A 21 -3.960 -11.493 0.466 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.857 -13.308 -0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.152 -12.262 1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.101 -11.897 -1.814 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.025 -11.694 -0.339 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.909 -9.538 -1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.069 -9.574 0.133 1.00 0.00 H new ATOM 274 N ASN A 22 -4.274 -11.552 -2.767 1.00 0.00 N ATOM 275 CA ASN A 22 -3.636 -11.982 -4.007 1.00 0.00 C ATOM 276 C ASN A 22 -2.130 -11.713 -3.970 1.00 0.00 C ATOM 277 O ASN A 22 -1.352 -12.512 -4.487 1.00 0.00 O ATOM 278 CB ASN A 22 -4.285 -11.283 -5.208 1.00 0.00 C ATOM 279 CG ASN A 22 -5.800 -11.472 -5.218 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.532 -10.638 -4.690 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.274 -12.568 -5.812 1.00 0.00 N ATOM 0 H ASN A 22 -4.986 -10.835 -2.906 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.780 -13.057 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.051 -10.219 -5.180 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.862 -11.678 -6.132 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.279 -12.739 -5.840 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.631 -13.235 -6.239 1.00 0.00 H new ATOM 288 N LEU A 23 -1.725 -10.603 -3.340 1.00 0.00 N ATOM 289 CA LEU A 23 -0.328 -10.279 -3.097 1.00 0.00 C ATOM 290 C LEU A 23 0.082 -10.884 -1.754 1.00 0.00 C ATOM 291 O LEU A 23 -0.689 -10.851 -0.795 1.00 0.00 O ATOM 292 CB LEU A 23 -0.139 -8.755 -3.074 1.00 0.00 C ATOM 293 CG LEU A 23 -0.553 -8.049 -4.377 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.309 -6.544 -4.219 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.206 -8.563 -5.605 1.00 0.00 C ATOM 0 H LEU A 23 -2.373 -9.901 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 23 0.295 -10.688 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.719 -8.341 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.909 -8.533 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.608 -8.263 -4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.598 -6.030 -5.136 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.903 -6.164 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.748 -6.366 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.131 -8.026 -6.492 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.275 -8.400 -5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.014 -9.629 -5.731 1.00 0.00 H new ATOM 307 N ASN A 24 1.300 -11.434 -1.685 1.00 0.00 N ATOM 308 CA ASN A 24 1.831 -12.060 -0.480 1.00 0.00 C ATOM 309 C ASN A 24 2.547 -11.010 0.373 1.00 0.00 C ATOM 310 O ASN A 24 2.539 -9.830 0.033 1.00 0.00 O ATOM 311 CB ASN A 24 2.772 -13.216 -0.858 1.00 0.00 C ATOM 312 CG ASN A 24 4.135 -12.747 -1.375 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.240 -11.715 -2.032 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.190 -13.505 -1.074 1.00 0.00 N ATOM 0 H ASN A 24 1.946 -11.454 -2.474 1.00 0.00 H new ATOM 0 HA ASN A 24 1.013 -12.476 0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.922 -13.852 0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.294 -13.829 -1.622 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.120 -13.233 -1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.067 -14.356 -0.526 1.00 0.00 H new ATOM 321 N GLU A 25 3.174 -11.445 1.472 1.00 0.00 N ATOM 322 CA GLU A 25 3.918 -10.582 2.379 1.00 0.00 C ATOM 323 C GLU A 25 4.933 -9.719 1.625 1.00 0.00 C ATOM 324 O GLU A 25 4.975 -8.508 1.823 1.00 0.00 O ATOM 325 CB GLU A 25 4.602 -11.446 3.448 1.00 0.00 C ATOM 326 CG GLU A 25 5.359 -10.594 4.473 1.00 0.00 C ATOM 327 CD GLU A 25 5.949 -11.462 5.580 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.044 -12.019 5.345 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.295 -11.556 6.641 1.00 0.00 O ATOM 0 H GLU A 25 3.175 -12.425 1.756 1.00 0.00 H new ATOM 0 HA GLU A 25 3.225 -9.896 2.865 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.853 -12.050 3.960 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.295 -12.137 2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.157 -10.043 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.684 -9.856 4.906 1.00 0.00 H new ATOM 336 N GLU A 26 5.749 -10.340 0.766 1.00 0.00 N ATOM 337 CA GLU A 26 6.830 -9.664 0.062 1.00 0.00 C ATOM 338 C GLU A 26 6.289 -8.582 -0.874 1.00 0.00 C ATOM 339 O GLU A 26 6.701 -7.427 -0.781 1.00 0.00 O ATOM 340 CB GLU A 26 7.686 -10.686 -0.702 1.00 0.00 C ATOM 341 CG GLU A 26 8.214 -11.818 0.192 1.00 0.00 C ATOM 342 CD GLU A 26 8.962 -11.288 1.413 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.123 -10.863 1.229 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.357 -11.315 2.507 1.00 0.00 O ATOM 0 H GLU A 26 5.672 -11.332 0.542 1.00 0.00 H new ATOM 0 HA GLU A 26 7.463 -9.168 0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.094 -11.115 -1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.529 -10.172 -1.163 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.380 -12.438 0.520 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.878 -12.458 -0.389 1.00 0.00 H new ATOM 351 N GLN A 27 5.366 -8.956 -1.767 1.00 0.00 N ATOM 352 CA GLN A 27 4.754 -8.044 -2.726 1.00 0.00 C ATOM 353 C GLN A 27 4.027 -6.902 -2.015 1.00 0.00 C ATOM 354 O GLN A 27 4.172 -5.745 -2.405 1.00 0.00 O ATOM 355 CB GLN A 27 3.782 -8.816 -3.623 1.00 0.00 C ATOM 356 CG GLN A 27 4.511 -9.735 -4.608 1.00 0.00 C ATOM 357 CD GLN A 27 3.520 -10.616 -5.364 1.00 0.00 C ATOM 358 OE1 GLN A 27 3.169 -10.327 -6.505 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.065 -11.695 -4.725 1.00 0.00 N ATOM 0 H GLN A 27 5.022 -9.913 -1.841 1.00 0.00 H new ATOM 0 HA GLN A 27 5.542 -7.607 -3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.111 -9.410 -3.002 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.163 -8.110 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.084 -9.136 -5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.223 -10.360 -4.070 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.383 -11.898 -3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.399 -12.317 -5.184 1.00 0.00 H new ATOM 368 N ARG A 28 3.250 -7.229 -0.976 1.00 0.00 N ATOM 369 CA ARG A 28 2.521 -6.263 -0.170 1.00 0.00 C ATOM 370 C ARG A 28 3.484 -5.243 0.431 1.00 0.00 C ATOM 371 O ARG A 28 3.318 -4.047 0.218 1.00 0.00 O ATOM 372 CB ARG A 28 1.731 -7.000 0.918 1.00 0.00 C ATOM 373 CG ARG A 28 0.923 -6.043 1.803 1.00 0.00 C ATOM 374 CD ARG A 28 0.149 -6.825 2.866 1.00 0.00 C ATOM 375 NE ARG A 28 -0.846 -7.717 2.258 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.608 -8.589 2.937 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.536 -8.667 4.273 1.00 0.00 N ATOM 378 NH2 ARG A 28 -2.450 -9.388 2.270 1.00 0.00 N ATOM 0 H ARG A 28 3.113 -8.193 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 28 1.816 -5.718 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.055 -7.716 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.420 -7.571 1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.592 -5.329 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.230 -5.468 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.845 -7.410 3.468 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.349 -6.129 3.541 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.967 -7.671 1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.897 -8.059 4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.120 -9.334 4.777 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.509 -9.331 1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.032 -10.053 2.779 1.00 0.00 H new ATOM 392 N ASN A 29 4.490 -5.709 1.178 1.00 0.00 N ATOM 393 CA ASN A 29 5.455 -4.844 1.844 1.00 0.00 C ATOM 394 C ASN A 29 6.190 -3.956 0.836 1.00 0.00 C ATOM 395 O ASN A 29 6.379 -2.770 1.093 1.00 0.00 O ATOM 396 CB ASN A 29 6.449 -5.688 2.654 1.00 0.00 C ATOM 397 CG ASN A 29 5.805 -6.435 3.823 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.627 -6.257 4.125 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.588 -7.283 4.493 1.00 0.00 N ATOM 0 H ASN A 29 4.654 -6.703 1.335 1.00 0.00 H new ATOM 0 HA ASN A 29 4.914 -4.189 2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.926 -6.410 1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.236 -5.039 3.037 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.213 -7.808 5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.562 -7.406 4.215 1.00 0.00 H new ATOM 406 N ALA A 30 6.591 -4.519 -0.311 1.00 0.00 N ATOM 407 CA ALA A 30 7.228 -3.766 -1.384 1.00 0.00 C ATOM 408 C ALA A 30 6.314 -2.643 -1.883 1.00 0.00 C ATOM 409 O ALA A 30 6.756 -1.504 -2.009 1.00 0.00 O ATOM 410 CB ALA A 30 7.617 -4.713 -2.523 1.00 0.00 C ATOM 0 H ALA A 30 6.480 -5.512 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 30 8.134 -3.299 -0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.093 -4.145 -3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.312 -5.465 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.724 -5.204 -2.909 1.00 0.00 H new ATOM 416 N LYS A 31 5.042 -2.963 -2.153 1.00 0.00 N ATOM 417 CA LYS A 31 4.040 -2.005 -2.600 1.00 0.00 C ATOM 418 C LYS A 31 3.876 -0.876 -1.577 1.00 0.00 C ATOM 419 O LYS A 31 3.943 0.295 -1.948 1.00 0.00 O ATOM 420 CB LYS A 31 2.726 -2.750 -2.890 1.00 0.00 C ATOM 421 CG LYS A 31 1.546 -1.851 -3.288 1.00 0.00 C ATOM 422 CD LYS A 31 1.817 -0.906 -4.467 1.00 0.00 C ATOM 423 CE LYS A 31 2.207 -1.660 -5.738 1.00 0.00 C ATOM 424 NZ LYS A 31 2.355 -0.743 -6.879 1.00 0.00 N ATOM 0 H LYS A 31 4.681 -3.913 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 31 4.362 -1.528 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.902 -3.469 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.446 -3.321 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.695 -2.484 -3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.256 -1.254 -2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.927 -0.307 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.615 -0.214 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.143 -2.194 -5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.449 -2.409 -5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.620 -1.284 -7.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.454 -0.252 -7.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.096 -0.044 -6.669 1.00 0.00 H new ATOM 438 N ILE A 32 3.683 -1.222 -0.296 1.00 0.00 N ATOM 439 CA ILE A 32 3.582 -0.268 0.804 1.00 0.00 C ATOM 440 C ILE A 32 4.776 0.689 0.779 1.00 0.00 C ATOM 441 O ILE A 32 4.579 1.902 0.781 1.00 0.00 O ATOM 442 CB ILE A 32 3.464 -1.011 2.152 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.145 -1.795 2.298 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.650 -0.063 3.345 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.903 -0.927 2.508 1.00 0.00 C ATOM 0 H ILE A 32 3.592 -2.193 0.004 1.00 0.00 H new ATOM 0 HA ILE A 32 2.678 0.328 0.683 1.00 0.00 H new ATOM 0 HB ILE A 32 4.275 -1.739 2.154 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.999 -2.403 1.405 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.238 -2.481 3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.560 -0.625 4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.637 0.397 3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.886 0.714 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.024 -1.565 2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.020 -0.338 3.418 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.778 -0.258 1.656 1.00 0.00 H new ATOM 457 N LYS A 33 6.003 0.154 0.744 1.00 0.00 N ATOM 458 CA LYS A 33 7.221 0.954 0.705 1.00 0.00 C ATOM 459 C LYS A 33 7.223 1.914 -0.488 1.00 0.00 C ATOM 460 O LYS A 33 7.484 3.100 -0.305 1.00 0.00 O ATOM 461 CB LYS A 33 8.459 0.050 0.699 1.00 0.00 C ATOM 462 CG LYS A 33 8.685 -0.576 2.080 1.00 0.00 C ATOM 463 CD LYS A 33 9.848 -1.573 2.025 1.00 0.00 C ATOM 464 CE LYS A 33 10.175 -2.141 3.410 1.00 0.00 C ATOM 465 NZ LYS A 33 9.060 -2.931 3.958 1.00 0.00 N ATOM 0 H LYS A 33 6.173 -0.852 0.742 1.00 0.00 H new ATOM 0 HA LYS A 33 7.253 1.564 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.337 -0.736 -0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.336 0.629 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.899 0.204 2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.778 -1.082 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.596 -2.389 1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.730 -1.080 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.065 -2.767 3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.410 -1.323 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.436 -3.756 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.507 -2.343 4.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.448 -3.253 3.181 1.00 0.00 H new ATOM 479 N SER A 34 6.924 1.419 -1.695 1.00 0.00 N ATOM 480 CA SER A 34 6.866 2.241 -2.898 1.00 0.00 C ATOM 481 C SER A 34 5.921 3.431 -2.711 1.00 0.00 C ATOM 482 O SER A 34 6.313 4.569 -2.958 1.00 0.00 O ATOM 483 CB SER A 34 6.450 1.391 -4.103 1.00 0.00 C ATOM 484 OG SER A 34 7.368 0.335 -4.290 1.00 0.00 O ATOM 0 H SER A 34 6.716 0.434 -1.860 1.00 0.00 H new ATOM 0 HA SER A 34 7.862 2.641 -3.087 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.449 0.990 -3.947 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.409 2.011 -4.999 1.00 0.00 H new ATOM 0 HG SER A 34 7.207 -0.361 -3.620 1.00 0.00 H new ATOM 490 N ILE A 35 4.686 3.170 -2.262 1.00 0.00 N ATOM 491 CA ILE A 35 3.684 4.205 -2.031 1.00 0.00 C ATOM 492 C ILE A 35 4.193 5.206 -0.986 1.00 0.00 C ATOM 493 O ILE A 35 4.072 6.410 -1.195 1.00 0.00 O ATOM 494 CB ILE A 35 2.337 3.577 -1.627 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.772 2.667 -2.732 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.297 4.672 -1.322 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.861 1.592 -2.133 1.00 0.00 C ATOM 0 H ILE A 35 4.358 2.228 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 35 3.514 4.753 -2.958 1.00 0.00 H new ATOM 0 HB ILE A 35 2.528 2.977 -0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.213 3.265 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.591 2.196 -3.276 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.352 4.208 -1.039 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.655 5.296 -0.503 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.147 5.288 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.472 0.959 -2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.430 0.982 -1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.031 2.068 -1.610 1.00 0.00 H new ATOM 509 N ARG A 36 4.768 4.725 0.126 1.00 0.00 N ATOM 510 CA ARG A 36 5.342 5.578 1.163 1.00 0.00 C ATOM 511 C ARG A 36 6.429 6.496 0.602 1.00 0.00 C ATOM 512 O ARG A 36 6.509 7.653 1.003 1.00 0.00 O ATOM 513 CB ARG A 36 5.934 4.740 2.304 1.00 0.00 C ATOM 514 CG ARG A 36 4.872 4.102 3.206 1.00 0.00 C ATOM 515 CD ARG A 36 5.504 3.137 4.214 1.00 0.00 C ATOM 516 NE ARG A 36 6.448 3.819 5.112 1.00 0.00 N ATOM 517 CZ ARG A 36 7.786 3.860 4.987 1.00 0.00 C ATOM 518 NH1 ARG A 36 8.415 3.274 3.957 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.509 4.505 5.912 1.00 0.00 N ATOM 0 H ARG A 36 4.845 3.728 0.327 1.00 0.00 H new ATOM 0 HA ARG A 36 4.528 6.191 1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.560 3.954 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.583 5.372 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.328 4.882 3.738 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.146 3.567 2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.719 2.664 4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.023 2.342 3.679 1.00 0.00 H new ATOM 0 HE ARG A 36 6.047 4.311 5.911 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.877 2.782 3.244 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.432 3.321 3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.044 4.957 6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.525 4.544 5.829 1.00 0.00 H new ATOM 533 N ASP A 37 7.266 5.989 -0.312 1.00 0.00 N ATOM 534 CA ASP A 37 8.351 6.762 -0.902 1.00 0.00 C ATOM 535 C ASP A 37 7.780 7.849 -1.811 1.00 0.00 C ATOM 536 O ASP A 37 8.202 9.001 -1.738 1.00 0.00 O ATOM 537 CB ASP A 37 9.309 5.845 -1.678 1.00 0.00 C ATOM 538 CG ASP A 37 9.949 4.761 -0.811 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.176 5.032 0.389 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.208 3.672 -1.369 1.00 0.00 O ATOM 0 H ASP A 37 7.205 5.032 -0.659 1.00 0.00 H new ATOM 0 HA ASP A 37 8.919 7.239 -0.104 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.765 5.372 -2.495 1.00 0.00 H new ATOM 0 HB3 ASP A 37 10.095 6.451 -2.128 1.00 0.00 H new ATOM 545 N ASP A 38 6.813 7.475 -2.657 1.00 0.00 N ATOM 546 CA ASP A 38 6.131 8.378 -3.575 1.00 0.00 C ATOM 547 C ASP A 38 5.443 9.518 -2.817 1.00 0.00 C ATOM 548 O ASP A 38 5.610 10.685 -3.165 1.00 0.00 O ATOM 549 CB ASP A 38 5.102 7.587 -4.397 1.00 0.00 C ATOM 550 CG ASP A 38 5.721 6.497 -5.274 1.00 0.00 C ATOM 551 OD1 ASP A 38 6.873 6.691 -5.718 1.00 0.00 O ATOM 552 OD2 ASP A 38 5.021 5.484 -5.489 1.00 0.00 O ATOM 0 H ASP A 38 6.480 6.513 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 38 6.869 8.821 -4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.382 7.129 -3.718 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.547 8.279 -5.031 1.00 0.00 H new ATOM 557 N CYS A 39 4.667 9.170 -1.785 1.00 0.00 N ATOM 558 CA CYS A 39 3.878 10.103 -0.993 1.00 0.00 C ATOM 559 C CYS A 39 4.758 10.943 -0.066 1.00 0.00 C ATOM 560 O CYS A 39 4.498 12.129 0.127 1.00 0.00 O ATOM 561 CB CYS A 39 2.825 9.324 -0.199 1.00 0.00 C ATOM 562 SG CYS A 39 1.586 8.515 -1.247 1.00 0.00 S ATOM 0 H CYS A 39 4.572 8.203 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 39 3.379 10.800 -1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.324 8.570 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.321 10.005 0.487 1.00 0.00 H new