USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN : amide:sc= 0.54 K(o=0.98,f=-1) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 163:sc= 0.44 (180deg=0) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.531 K(o=1.3,f=-3.7!) USER MOD Set 2.2: A 27 GLN : amide:sc= 0.794 K(o=1.3,f=0.19) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.525 K(o=0.53,f=-3.7!) USER MOD Single : A 22 ASN : amide:sc= -0.074 X(o=-0.074,f=-0.25) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.088) USER MOD Single : A 34 SER OG : rot 68:sc= 0.67 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -4.697 10.116 -1.869 1.00 0.00 N ATOM 55 CA GLN A 9 -4.862 8.761 -2.389 1.00 0.00 C ATOM 56 C GLN A 9 -3.978 7.720 -1.693 1.00 0.00 C ATOM 57 O GLN A 9 -4.358 6.554 -1.626 1.00 0.00 O ATOM 58 CB GLN A 9 -4.633 8.753 -3.908 1.00 0.00 C ATOM 59 CG GLN A 9 -3.217 9.187 -4.316 1.00 0.00 C ATOM 60 CD GLN A 9 -3.020 9.080 -5.826 1.00 0.00 C ATOM 61 OE1 GLN A 9 -2.314 8.194 -6.301 1.00 0.00 O ATOM 62 NE2 GLN A 9 -3.642 9.985 -6.585 1.00 0.00 N ATOM 0 HA GLN A 9 -5.888 8.464 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.822 7.750 -4.291 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.358 9.416 -4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.042 10.214 -3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.482 8.565 -3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.219 10.705 -6.150 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.540 9.957 -7.599 1.00 0.00 H new ATOM 71 N CYS A 10 -2.815 8.138 -1.176 1.00 0.00 N ATOM 72 CA CYS A 10 -1.886 7.313 -0.415 1.00 0.00 C ATOM 73 C CYS A 10 -2.613 6.483 0.645 1.00 0.00 C ATOM 74 O CYS A 10 -2.352 5.291 0.761 1.00 0.00 O ATOM 75 CB CYS A 10 -0.816 8.200 0.230 1.00 0.00 C ATOM 76 SG CYS A 10 0.149 9.193 -0.938 1.00 0.00 S ATOM 0 H CYS A 10 -2.489 9.098 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.406 6.615 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.299 8.869 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.134 7.568 0.799 1.00 0.00 H new ATOM 81 N GLN A 11 -3.531 7.102 1.400 1.00 0.00 N ATOM 82 CA GLN A 11 -4.318 6.435 2.433 1.00 0.00 C ATOM 83 C GLN A 11 -5.092 5.239 1.869 1.00 0.00 C ATOM 84 O GLN A 11 -5.047 4.146 2.432 1.00 0.00 O ATOM 85 CB GLN A 11 -5.284 7.436 3.076 1.00 0.00 C ATOM 86 CG GLN A 11 -4.546 8.534 3.850 1.00 0.00 C ATOM 87 CD GLN A 11 -5.521 9.451 4.584 1.00 0.00 C ATOM 88 OE1 GLN A 11 -6.615 9.724 4.097 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.131 9.933 5.766 1.00 0.00 N ATOM 0 H GLN A 11 -3.747 8.094 1.305 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.631 6.055 3.189 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.902 7.891 2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.957 6.907 3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.863 8.079 4.567 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.940 9.122 3.161 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.215 9.685 6.141 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.749 10.549 6.295 1.00 0.00 H new ATOM 98 N ARG A 12 -5.800 5.455 0.755 1.00 0.00 N ATOM 99 CA ARG A 12 -6.629 4.450 0.106 1.00 0.00 C ATOM 100 C ARG A 12 -5.743 3.326 -0.437 1.00 0.00 C ATOM 101 O ARG A 12 -6.075 2.150 -0.301 1.00 0.00 O ATOM 102 CB ARG A 12 -7.455 5.086 -1.025 1.00 0.00 C ATOM 103 CG ARG A 12 -8.562 6.049 -0.562 1.00 0.00 C ATOM 104 CD ARG A 12 -8.039 7.312 0.135 1.00 0.00 C ATOM 105 NE ARG A 12 -9.076 8.342 0.244 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.870 9.585 0.709 1.00 0.00 C ATOM 107 NH1 ARG A 12 -7.645 9.991 1.071 1.00 0.00 N ATOM 108 NH2 ARG A 12 -9.903 10.431 0.815 1.00 0.00 N ATOM 0 H ARG A 12 -5.809 6.355 0.274 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.322 4.031 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.779 5.626 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.910 4.290 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.158 6.343 -1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.228 5.520 0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.676 7.054 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.190 7.709 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.020 8.098 -0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.853 9.353 0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.505 10.938 1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.839 10.130 0.543 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.754 11.376 1.167 1.00 0.00 H new ATOM 122 N ARG A 13 -4.610 3.698 -1.043 1.00 0.00 N ATOM 123 CA ARG A 13 -3.621 2.773 -1.573 1.00 0.00 C ATOM 124 C ARG A 13 -3.049 1.885 -0.462 1.00 0.00 C ATOM 125 O ARG A 13 -2.933 0.678 -0.658 1.00 0.00 O ATOM 126 CB ARG A 13 -2.525 3.554 -2.307 1.00 0.00 C ATOM 127 CG ARG A 13 -3.056 4.185 -3.602 1.00 0.00 C ATOM 128 CD ARG A 13 -2.100 5.260 -4.129 1.00 0.00 C ATOM 129 NE ARG A 13 -0.728 4.758 -4.267 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.246 4.068 -5.315 1.00 0.00 C ATOM 131 NH1 ARG A 13 -1.040 3.725 -6.339 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.047 3.718 -5.337 1.00 0.00 N ATOM 0 H ARG A 13 -4.356 4.677 -1.178 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.101 2.107 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.134 4.334 -1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.695 2.887 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.189 3.411 -4.358 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.037 4.625 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.454 5.617 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.107 6.114 -3.452 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.083 4.950 -3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.026 3.988 -6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.659 3.201 -7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.658 3.975 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.420 3.194 -6.129 1.00 0.00 H new ATOM 146 N PHE A 14 -2.701 2.465 0.698 1.00 0.00 N ATOM 147 CA PHE A 14 -2.209 1.717 1.851 1.00 0.00 C ATOM 148 C PHE A 14 -3.259 0.714 2.320 1.00 0.00 C ATOM 149 O PHE A 14 -2.940 -0.457 2.502 1.00 0.00 O ATOM 150 CB PHE A 14 -1.839 2.651 3.015 1.00 0.00 C ATOM 151 CG PHE A 14 -0.552 3.439 2.862 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.676 2.762 2.731 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.552 4.832 3.061 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.886 3.476 2.769 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.652 5.552 3.026 1.00 0.00 C ATOM 156 CZ PHE A 14 1.874 4.872 2.915 1.00 0.00 C ATOM 0 H PHE A 14 -2.756 3.471 0.856 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.310 1.187 1.536 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.657 3.357 3.160 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.768 2.053 3.924 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.688 1.690 2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.483 5.349 3.241 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.826 2.950 2.686 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.638 6.630 3.085 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.803 5.421 2.942 1.00 0.00 H new ATOM 166 N TYR A 15 -4.501 1.173 2.518 1.00 0.00 N ATOM 167 CA TYR A 15 -5.614 0.343 2.959 1.00 0.00 C ATOM 168 C TYR A 15 -5.797 -0.861 2.029 1.00 0.00 C ATOM 169 O TYR A 15 -5.843 -1.999 2.494 1.00 0.00 O ATOM 170 CB TYR A 15 -6.873 1.215 3.038 1.00 0.00 C ATOM 171 CG TYR A 15 -8.136 0.499 3.475 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.353 0.216 4.837 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.141 0.207 2.533 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.590 -0.299 5.260 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.366 -0.338 2.954 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.594 -0.584 4.319 1.00 0.00 C ATOM 177 OH TYR A 15 -11.787 -1.101 4.733 1.00 0.00 O ATOM 0 H TYR A 15 -4.758 2.149 2.372 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.410 -0.064 3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.683 2.035 3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.048 1.659 2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.568 0.395 5.557 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.970 0.402 1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.769 -0.476 6.310 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.132 -0.568 2.229 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.370 -1.239 3.958 1.00 0.00 H new ATOM 187 N GLU A 16 -5.879 -0.608 0.716 1.00 0.00 N ATOM 188 CA GLU A 16 -5.988 -1.644 -0.303 1.00 0.00 C ATOM 189 C GLU A 16 -4.824 -2.630 -0.188 1.00 0.00 C ATOM 190 O GLU A 16 -5.052 -3.832 -0.079 1.00 0.00 O ATOM 191 CB GLU A 16 -6.060 -0.986 -1.691 1.00 0.00 C ATOM 192 CG GLU A 16 -6.335 -1.981 -2.831 1.00 0.00 C ATOM 193 CD GLU A 16 -5.139 -2.873 -3.169 1.00 0.00 C ATOM 194 OE1 GLU A 16 -4.063 -2.303 -3.451 1.00 0.00 O ATOM 195 OE2 GLU A 16 -5.321 -4.110 -3.139 1.00 0.00 O ATOM 0 H GLU A 16 -5.871 0.337 0.333 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.903 -2.217 -0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.844 -0.228 -1.684 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.120 -0.471 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.181 -2.611 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.627 -1.427 -3.723 1.00 0.00 H new ATOM 202 N ALA A 17 -3.587 -2.119 -0.216 1.00 0.00 N ATOM 203 CA ALA A 17 -2.366 -2.914 -0.159 1.00 0.00 C ATOM 204 C ALA A 17 -2.328 -3.810 1.080 1.00 0.00 C ATOM 205 O ALA A 17 -1.916 -4.962 0.985 1.00 0.00 O ATOM 206 CB ALA A 17 -1.150 -1.988 -0.202 1.00 0.00 C ATOM 0 H ALA A 17 -3.409 -1.117 -0.281 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.346 -3.574 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.238 -2.583 -0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.164 -1.411 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.180 -1.308 0.650 1.00 0.00 H new ATOM 212 N LEU A 18 -2.766 -3.293 2.234 1.00 0.00 N ATOM 213 CA LEU A 18 -2.873 -4.060 3.468 1.00 0.00 C ATOM 214 C LEU A 18 -3.809 -5.247 3.229 1.00 0.00 C ATOM 215 O LEU A 18 -3.448 -6.393 3.491 1.00 0.00 O ATOM 216 CB LEU A 18 -3.381 -3.147 4.601 1.00 0.00 C ATOM 217 CG LEU A 18 -2.961 -3.551 6.027 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.321 -4.996 6.386 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.466 -3.307 6.272 1.00 0.00 C ATOM 0 H LEU A 18 -3.057 -2.320 2.332 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.899 -4.445 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.027 -2.134 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.470 -3.118 4.558 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.540 -2.904 6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.995 -5.210 7.404 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.400 -5.131 6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.824 -5.677 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.211 -3.605 7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.881 -3.894 5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.243 -2.249 6.137 1.00 0.00 H new ATOM 231 N HIS A 19 -5.008 -4.968 2.705 1.00 0.00 N ATOM 232 CA HIS A 19 -6.041 -5.964 2.463 1.00 0.00 C ATOM 233 C HIS A 19 -5.892 -6.556 1.057 1.00 0.00 C ATOM 234 O HIS A 19 -6.859 -6.593 0.296 1.00 0.00 O ATOM 235 CB HIS A 19 -7.417 -5.311 2.663 1.00 0.00 C ATOM 236 CG HIS A 19 -7.530 -4.488 3.921 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.976 -4.870 5.135 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.074 -3.248 4.148 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.179 -3.860 5.999 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.849 -2.845 5.459 1.00 0.00 N ATOM 0 H HIS A 19 -5.286 -4.025 2.435 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.940 -6.788 3.170 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.634 -4.675 1.805 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.178 -6.091 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.604 -2.666 3.409 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.835 -3.871 7.023 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.132 -1.972 5.905 1.00 0.00 H new ATOM 248 N ASP A 20 -4.681 -7.020 0.716 1.00 0.00 N ATOM 249 CA ASP A 20 -4.350 -7.567 -0.595 1.00 0.00 C ATOM 250 C ASP A 20 -3.897 -9.025 -0.441 1.00 0.00 C ATOM 251 O ASP A 20 -2.696 -9.290 -0.434 1.00 0.00 O ATOM 252 CB ASP A 20 -3.278 -6.688 -1.257 1.00 0.00 C ATOM 253 CG ASP A 20 -3.090 -6.989 -2.743 1.00 0.00 C ATOM 254 OD1 ASP A 20 -3.292 -8.160 -3.131 1.00 0.00 O ATOM 255 OD2 ASP A 20 -2.744 -6.034 -3.472 1.00 0.00 O ATOM 0 H ASP A 20 -3.892 -7.023 1.362 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.225 -7.564 -1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.551 -5.640 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.329 -6.832 -0.740 1.00 0.00 H new ATOM 260 N PRO A 21 -4.834 -9.984 -0.330 1.00 0.00 N ATOM 261 CA PRO A 21 -4.516 -11.401 -0.223 1.00 0.00 C ATOM 262 C PRO A 21 -4.012 -11.976 -1.553 1.00 0.00 C ATOM 263 O PRO A 21 -3.360 -13.018 -1.554 1.00 0.00 O ATOM 264 CB PRO A 21 -5.821 -12.072 0.211 1.00 0.00 C ATOM 265 CG PRO A 21 -6.888 -11.183 -0.425 1.00 0.00 C ATOM 266 CD PRO A 21 -6.276 -9.787 -0.312 1.00 0.00 C ATOM 0 HA PRO A 21 -3.710 -11.574 0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.885 -13.100 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.917 -12.105 1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.078 -11.459 -1.462 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.839 -11.252 0.103 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.594 -9.152 -1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.592 -9.295 0.608 1.00 0.00 H new ATOM 274 N ASN A 22 -4.307 -11.307 -2.678 1.00 0.00 N ATOM 275 CA ASN A 22 -3.853 -11.708 -4.004 1.00 0.00 C ATOM 276 C ASN A 22 -2.325 -11.711 -4.079 1.00 0.00 C ATOM 277 O ASN A 22 -1.746 -12.587 -4.717 1.00 0.00 O ATOM 278 CB ASN A 22 -4.453 -10.782 -5.070 1.00 0.00 C ATOM 279 CG ASN A 22 -5.974 -10.708 -4.960 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.504 -9.822 -4.293 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.679 -11.639 -5.606 1.00 0.00 N ATOM 0 H ASN A 22 -4.876 -10.461 -2.684 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.197 -12.724 -4.196 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.031 -9.783 -4.964 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.177 -11.141 -6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.698 -11.633 -5.557 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.199 -12.357 -6.149 1.00 0.00 H new ATOM 288 N LEU A 23 -1.679 -10.746 -3.410 1.00 0.00 N ATOM 289 CA LEU A 23 -0.232 -10.702 -3.262 1.00 0.00 C ATOM 290 C LEU A 23 0.174 -11.475 -2.008 1.00 0.00 C ATOM 291 O LEU A 23 -0.632 -11.676 -1.100 1.00 0.00 O ATOM 292 CB LEU A 23 0.243 -9.245 -3.145 1.00 0.00 C ATOM 293 CG LEU A 23 -0.061 -8.376 -4.376 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.426 -6.947 -4.102 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.607 -8.912 -5.648 1.00 0.00 C ATOM 0 H LEU A 23 -2.159 -9.970 -2.955 1.00 0.00 H new ATOM 0 HA LEU A 23 0.231 -11.156 -4.138 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.226 -8.792 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.319 -9.240 -2.968 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.138 -8.395 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.217 -6.319 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.092 -6.547 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.499 -6.958 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.362 -8.263 -6.489 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.688 -8.934 -5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.247 -9.921 -5.851 1.00 0.00 H new ATOM 307 N ASN A 24 1.444 -11.891 -1.960 1.00 0.00 N ATOM 308 CA ASN A 24 2.066 -12.456 -0.771 1.00 0.00 C ATOM 309 C ASN A 24 2.685 -11.322 0.048 1.00 0.00 C ATOM 310 O ASN A 24 2.686 -10.172 -0.388 1.00 0.00 O ATOM 311 CB ASN A 24 3.109 -13.513 -1.169 1.00 0.00 C ATOM 312 CG ASN A 24 4.314 -12.948 -1.926 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.301 -11.812 -2.392 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.372 -13.752 -2.052 1.00 0.00 N ATOM 0 H ASN A 24 2.073 -11.841 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 24 1.319 -12.959 -0.156 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.462 -14.016 -0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.626 -14.269 -1.788 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.203 -13.428 -2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.350 -14.690 -1.653 1.00 0.00 H new ATOM 321 N GLU A 25 3.216 -11.642 1.232 1.00 0.00 N ATOM 322 CA GLU A 25 3.777 -10.647 2.135 1.00 0.00 C ATOM 323 C GLU A 25 4.946 -9.885 1.501 1.00 0.00 C ATOM 324 O GLU A 25 5.124 -8.703 1.784 1.00 0.00 O ATOM 325 CB GLU A 25 4.167 -11.310 3.464 1.00 0.00 C ATOM 326 CG GLU A 25 4.526 -10.286 4.552 1.00 0.00 C ATOM 327 CD GLU A 25 3.386 -9.302 4.818 1.00 0.00 C ATOM 328 OE1 GLU A 25 2.337 -9.766 5.316 1.00 0.00 O ATOM 329 OE2 GLU A 25 3.579 -8.105 4.511 1.00 0.00 O ATOM 0 H GLU A 25 3.266 -12.597 1.586 1.00 0.00 H new ATOM 0 HA GLU A 25 3.012 -9.898 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.341 -11.930 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.016 -11.973 3.300 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.774 -10.811 5.475 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.417 -9.735 4.250 1.00 0.00 H new ATOM 336 N GLU A 26 5.731 -10.549 0.643 1.00 0.00 N ATOM 337 CA GLU A 26 6.863 -9.950 -0.049 1.00 0.00 C ATOM 338 C GLU A 26 6.408 -8.787 -0.936 1.00 0.00 C ATOM 339 O GLU A 26 6.799 -7.642 -0.711 1.00 0.00 O ATOM 340 CB GLU A 26 7.592 -11.039 -0.848 1.00 0.00 C ATOM 341 CG GLU A 26 8.827 -10.504 -1.583 1.00 0.00 C ATOM 342 CD GLU A 26 9.520 -11.613 -2.370 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.846 -12.195 -3.248 1.00 0.00 O ATOM 344 OE2 GLU A 26 10.710 -11.862 -2.080 1.00 0.00 O ATOM 0 H GLU A 26 5.589 -11.532 0.411 1.00 0.00 H new ATOM 0 HA GLU A 26 7.560 -9.530 0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.894 -11.839 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.904 -11.476 -1.572 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.532 -9.702 -2.260 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.524 -10.074 -0.864 1.00 0.00 H new ATOM 351 N GLN A 27 5.580 -9.081 -1.944 1.00 0.00 N ATOM 352 CA GLN A 27 5.084 -8.077 -2.877 1.00 0.00 C ATOM 353 C GLN A 27 4.205 -7.051 -2.158 1.00 0.00 C ATOM 354 O GLN A 27 4.240 -5.874 -2.508 1.00 0.00 O ATOM 355 CB GLN A 27 4.336 -8.751 -4.036 1.00 0.00 C ATOM 356 CG GLN A 27 5.266 -9.147 -5.193 1.00 0.00 C ATOM 357 CD GLN A 27 6.504 -9.932 -4.765 1.00 0.00 C ATOM 358 OE1 GLN A 27 7.623 -9.439 -4.883 1.00 0.00 O ATOM 359 NE2 GLN A 27 6.320 -11.156 -4.272 1.00 0.00 N ATOM 0 H GLN A 27 5.238 -10.023 -2.132 1.00 0.00 H new ATOM 0 HA GLN A 27 5.934 -7.538 -3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.826 -9.640 -3.665 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.567 -8.074 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.701 -9.744 -5.909 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.585 -8.243 -5.713 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.377 -11.535 -4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.122 -11.714 -3.979 1.00 0.00 H new ATOM 368 N ARG A 28 3.431 -7.479 -1.154 1.00 0.00 N ATOM 369 CA ARG A 28 2.591 -6.591 -0.365 1.00 0.00 C ATOM 370 C ARG A 28 3.432 -5.540 0.364 1.00 0.00 C ATOM 371 O ARG A 28 3.145 -4.352 0.234 1.00 0.00 O ATOM 372 CB ARG A 28 1.725 -7.414 0.594 1.00 0.00 C ATOM 373 CG ARG A 28 0.879 -6.528 1.513 1.00 0.00 C ATOM 374 CD ARG A 28 -0.274 -7.314 2.146 1.00 0.00 C ATOM 375 NE ARG A 28 0.202 -8.519 2.842 1.00 0.00 N ATOM 376 CZ ARG A 28 0.085 -9.791 2.419 1.00 0.00 C ATOM 377 NH1 ARG A 28 -0.497 -10.096 1.251 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.564 -10.779 3.186 1.00 0.00 N ATOM 0 H ARG A 28 3.374 -8.457 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 28 1.924 -6.043 -1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.070 -8.068 0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.365 -8.056 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.509 -6.110 2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.479 -5.689 0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.806 -6.674 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.987 -7.599 1.372 1.00 0.00 H new ATOM 0 HE ARG A 28 0.669 -8.376 3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.866 -9.354 0.656 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.571 -11.070 0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.010 -10.562 4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.483 -11.748 2.879 1.00 0.00 H new ATOM 392 N ASN A 29 4.462 -5.949 1.119 1.00 0.00 N ATOM 393 CA ASN A 29 5.285 -4.994 1.857 1.00 0.00 C ATOM 394 C ASN A 29 6.025 -4.058 0.902 1.00 0.00 C ATOM 395 O ASN A 29 6.145 -2.868 1.177 1.00 0.00 O ATOM 396 CB ASN A 29 6.219 -5.683 2.864 1.00 0.00 C ATOM 397 CG ASN A 29 7.558 -6.153 2.297 1.00 0.00 C ATOM 398 OD1 ASN A 29 8.455 -5.351 2.052 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.708 -7.462 2.113 1.00 0.00 N ATOM 0 H ASN A 29 4.739 -6.924 1.231 1.00 0.00 H new ATOM 0 HA ASN A 29 4.617 -4.375 2.457 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.413 -4.993 3.685 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.700 -6.543 3.286 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.591 -7.829 1.757 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.940 -8.098 2.328 1.00 0.00 H new ATOM 406 N ALA A 30 6.497 -4.595 -0.230 1.00 0.00 N ATOM 407 CA ALA A 30 7.078 -3.795 -1.299 1.00 0.00 C ATOM 408 C ALA A 30 6.091 -2.722 -1.775 1.00 0.00 C ATOM 409 O ALA A 30 6.487 -1.578 -1.975 1.00 0.00 O ATOM 410 CB ALA A 30 7.530 -4.697 -2.450 1.00 0.00 C ATOM 0 H ALA A 30 6.484 -5.596 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 30 7.957 -3.279 -0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.962 -4.086 -3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.277 -5.403 -2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.673 -5.245 -2.841 1.00 0.00 H new ATOM 416 N LYS A 31 4.810 -3.082 -1.936 1.00 0.00 N ATOM 417 CA LYS A 31 3.753 -2.158 -2.333 1.00 0.00 C ATOM 418 C LYS A 31 3.603 -1.038 -1.293 1.00 0.00 C ATOM 419 O LYS A 31 3.581 0.136 -1.656 1.00 0.00 O ATOM 420 CB LYS A 31 2.438 -2.931 -2.551 1.00 0.00 C ATOM 421 CG LYS A 31 1.562 -2.380 -3.685 1.00 0.00 C ATOM 422 CD LYS A 31 1.185 -0.910 -3.481 1.00 0.00 C ATOM 423 CE LYS A 31 0.076 -0.451 -4.434 1.00 0.00 C ATOM 424 NZ LYS A 31 -1.231 -1.034 -4.083 1.00 0.00 N ATOM 0 H LYS A 31 4.481 -4.036 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 31 4.018 -1.684 -3.278 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.674 -3.974 -2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.864 -2.917 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.091 -2.487 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.653 -2.977 -3.759 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.860 -0.761 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.068 -0.288 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.006 0.636 -4.411 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.336 -0.732 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.671 -1.438 -4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.098 -1.782 -3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.848 -0.293 -3.693 1.00 0.00 H new ATOM 438 N ILE A 32 3.519 -1.390 -0.001 1.00 0.00 N ATOM 439 CA ILE A 32 3.449 -0.423 1.095 1.00 0.00 C ATOM 440 C ILE A 32 4.624 0.559 1.010 1.00 0.00 C ATOM 441 O ILE A 32 4.421 1.771 1.063 1.00 0.00 O ATOM 442 CB ILE A 32 3.398 -1.147 2.458 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.146 -2.032 2.631 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.512 -0.158 3.629 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.829 -1.265 2.793 1.00 0.00 C ATOM 0 H ILE A 32 3.498 -2.361 0.310 1.00 0.00 H new ATOM 0 HA ILE A 32 2.529 0.154 1.003 1.00 0.00 H new ATOM 0 HB ILE A 32 4.264 -1.809 2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.062 -2.690 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.288 -2.669 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.472 -0.704 4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.458 0.379 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.687 0.553 3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.008 -1.972 2.908 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.885 -0.628 3.676 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.656 -0.649 1.911 1.00 0.00 H new ATOM 457 N LYS A 33 5.848 0.037 0.864 1.00 0.00 N ATOM 458 CA LYS A 33 7.058 0.837 0.729 1.00 0.00 C ATOM 459 C LYS A 33 6.969 1.780 -0.476 1.00 0.00 C ATOM 460 O LYS A 33 7.348 2.943 -0.362 1.00 0.00 O ATOM 461 CB LYS A 33 8.282 -0.083 0.641 1.00 0.00 C ATOM 462 CG LYS A 33 8.558 -0.757 1.991 1.00 0.00 C ATOM 463 CD LYS A 33 9.569 -1.898 1.835 1.00 0.00 C ATOM 464 CE LYS A 33 9.860 -2.537 3.196 1.00 0.00 C ATOM 465 NZ LYS A 33 10.744 -3.705 3.059 1.00 0.00 N ATOM 0 H LYS A 33 6.021 -0.968 0.837 1.00 0.00 H new ATOM 0 HA LYS A 33 7.165 1.465 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.116 -0.843 -0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.154 0.494 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.940 -0.021 2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.627 -1.144 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.178 -2.649 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.493 -1.518 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.324 -1.802 3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.924 -2.839 3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.153 -3.941 3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.196 -4.515 2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.508 -3.485 2.389 1.00 0.00 H new ATOM 479 N SER A 34 6.460 1.298 -1.619 1.00 0.00 N ATOM 480 CA SER A 34 6.276 2.117 -2.810 1.00 0.00 C ATOM 481 C SER A 34 5.340 3.295 -2.534 1.00 0.00 C ATOM 482 O SER A 34 5.682 4.424 -2.872 1.00 0.00 O ATOM 483 CB SER A 34 5.766 1.275 -3.985 1.00 0.00 C ATOM 484 OG SER A 34 6.667 0.226 -4.267 1.00 0.00 O ATOM 0 H SER A 34 6.166 0.328 -1.736 1.00 0.00 H new ATOM 0 HA SER A 34 7.249 2.523 -3.085 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.784 0.865 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.644 1.905 -4.866 1.00 0.00 H new ATOM 0 HG SER A 34 6.657 -0.420 -3.530 1.00 0.00 H new ATOM 490 N ILE A 35 4.177 3.050 -1.915 1.00 0.00 N ATOM 491 CA ILE A 35 3.223 4.104 -1.577 1.00 0.00 C ATOM 492 C ILE A 35 3.885 5.133 -0.656 1.00 0.00 C ATOM 493 O ILE A 35 3.765 6.335 -0.884 1.00 0.00 O ATOM 494 CB ILE A 35 1.959 3.514 -0.925 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.233 2.546 -1.874 1.00 0.00 C ATOM 496 CG2 ILE A 35 0.992 4.649 -0.537 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.338 1.581 -1.095 1.00 0.00 C ATOM 0 H ILE A 35 3.876 2.116 -1.637 1.00 0.00 H new ATOM 0 HA ILE A 35 2.917 4.605 -2.496 1.00 0.00 H new ATOM 0 HB ILE A 35 2.272 2.963 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.631 3.112 -2.585 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.964 1.982 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.100 4.225 -0.076 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.482 5.319 0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.709 5.207 -1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.163 0.908 -1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.946 1.000 -0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.408 2.147 -0.536 1.00 0.00 H new ATOM 509 N ARG A 36 4.583 4.661 0.382 1.00 0.00 N ATOM 510 CA ARG A 36 5.287 5.510 1.332 1.00 0.00 C ATOM 511 C ARG A 36 6.376 6.343 0.652 1.00 0.00 C ATOM 512 O ARG A 36 6.611 7.479 1.058 1.00 0.00 O ATOM 513 CB ARG A 36 5.838 4.636 2.463 1.00 0.00 C ATOM 514 CG ARG A 36 6.453 5.470 3.593 1.00 0.00 C ATOM 515 CD ARG A 36 6.657 4.614 4.847 1.00 0.00 C ATOM 516 NE ARG A 36 7.525 3.461 4.581 1.00 0.00 N ATOM 517 CZ ARG A 36 7.816 2.503 5.475 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.287 2.528 6.707 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.646 1.509 5.133 1.00 0.00 N ATOM 0 H ARG A 36 4.672 3.665 0.583 1.00 0.00 H new ATOM 0 HA ARG A 36 4.590 6.233 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.036 4.018 2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.592 3.959 2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.408 5.883 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.803 6.314 3.824 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.094 5.224 5.637 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.690 4.266 5.211 1.00 0.00 H new ATOM 0 HE ARG A 36 7.936 3.382 3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.654 3.282 6.975 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.517 1.793 7.376 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.053 1.483 4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.871 0.778 5.808 1.00 0.00 H new ATOM 533 N ASP A 37 7.027 5.801 -0.385 1.00 0.00 N ATOM 534 CA ASP A 37 8.021 6.522 -1.166 1.00 0.00 C ATOM 535 C ASP A 37 7.343 7.599 -2.017 1.00 0.00 C ATOM 536 O ASP A 37 7.820 8.731 -2.070 1.00 0.00 O ATOM 537 CB ASP A 37 8.817 5.535 -2.029 1.00 0.00 C ATOM 538 CG ASP A 37 9.890 6.248 -2.847 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.961 6.523 -2.264 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.619 6.506 -4.040 1.00 0.00 O ATOM 0 H ASP A 37 6.873 4.844 -0.702 1.00 0.00 H new ATOM 0 HA ASP A 37 8.720 7.023 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.283 4.785 -1.390 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.139 5.006 -2.699 1.00 0.00 H new ATOM 545 N ASP A 38 6.230 7.242 -2.672 1.00 0.00 N ATOM 546 CA ASP A 38 5.453 8.134 -3.523 1.00 0.00 C ATOM 547 C ASP A 38 4.972 9.353 -2.733 1.00 0.00 C ATOM 548 O ASP A 38 5.196 10.485 -3.158 1.00 0.00 O ATOM 549 CB ASP A 38 4.258 7.381 -4.130 1.00 0.00 C ATOM 550 CG ASP A 38 4.653 6.218 -5.041 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.733 6.305 -5.665 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.857 5.255 -5.099 1.00 0.00 O ATOM 0 H ASP A 38 5.841 6.301 -2.619 1.00 0.00 H new ATOM 0 HA ASP A 38 6.094 8.484 -4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.633 7.000 -3.322 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.650 8.084 -4.699 1.00 0.00 H new ATOM 557 N CYS A 39 4.315 9.124 -1.588 1.00 0.00 N ATOM 558 CA CYS A 39 3.846 10.196 -0.718 1.00 0.00 C ATOM 559 C CYS A 39 5.025 10.936 -0.082 1.00 0.00 C ATOM 560 O CYS A 39 5.063 12.164 -0.084 1.00 0.00 O ATOM 561 CB CYS A 39 2.873 9.666 0.351 1.00 0.00 C ATOM 562 SG CYS A 39 1.232 10.432 0.280 1.00 0.00 S ATOM 0 H CYS A 39 4.097 8.189 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 39 3.296 10.909 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.767 8.588 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.302 9.837 1.338 1.00 0.00 H new