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= 0.264 K(o=0.55,f=-1.2) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 174:sc= 0.284 (180deg=-0.00966) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.841 K(o=1.1,f=-2!) USER MOD Set 2.2: A 27 GLN : amide:sc= 0.218 K(o=1.1,f=-2) USER MOD Single : A 9 GLN : amide:sc= 0.226 X(o=0.23,f=-0.11) USER MOD Single : A 11 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.0571 K(o=0.057,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.0424 X(o=-0.042,f=-0.38) USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00589) USER MOD Single : A 34 SER OG : rot 67:sc= 0.86 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.428 9.745 -1.152 1.00 0.00 N ATOM 55 CA GLN A 9 -5.063 8.813 -2.208 1.00 0.00 C ATOM 56 C GLN A 9 -4.053 7.788 -1.690 1.00 0.00 C ATOM 57 O GLN A 9 -4.247 6.588 -1.878 1.00 0.00 O ATOM 58 CB GLN A 9 -4.545 9.586 -3.430 1.00 0.00 C ATOM 59 CG GLN A 9 -4.162 8.684 -4.611 1.00 0.00 C ATOM 60 CD GLN A 9 -5.333 7.842 -5.118 1.00 0.00 C ATOM 61 OE1 GLN A 9 -6.050 8.253 -6.027 1.00 0.00 O ATOM 62 NE2 GLN A 9 -5.530 6.659 -4.534 1.00 0.00 N ATOM 0 HA GLN A 9 -5.944 8.254 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.311 10.290 -3.755 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.675 10.174 -3.136 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.785 9.301 -5.426 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.349 8.023 -4.309 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.913 6.352 -3.782 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.298 6.061 -4.839 1.00 0.00 H new ATOM 71 N CYS A 10 -2.988 8.256 -1.029 1.00 0.00 N ATOM 72 CA CYS A 10 -2.003 7.390 -0.396 1.00 0.00 C ATOM 73 C CYS A 10 -2.675 6.483 0.636 1.00 0.00 C ATOM 74 O CYS A 10 -2.394 5.289 0.664 1.00 0.00 O ATOM 75 CB CYS A 10 -0.894 8.224 0.249 1.00 0.00 C ATOM 76 SG CYS A 10 0.112 9.188 -0.906 1.00 0.00 S ATOM 0 H CYS A 10 -2.790 9.251 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.551 6.758 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.346 8.906 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.238 7.557 0.809 1.00 0.00 H new ATOM 81 N GLN A 11 -3.563 7.039 1.472 1.00 0.00 N ATOM 82 CA GLN A 11 -4.281 6.295 2.500 1.00 0.00 C ATOM 83 C GLN A 11 -5.101 5.151 1.893 1.00 0.00 C ATOM 84 O GLN A 11 -5.023 4.021 2.370 1.00 0.00 O ATOM 85 CB GLN A 11 -5.146 7.257 3.327 1.00 0.00 C ATOM 86 CG GLN A 11 -5.811 6.568 4.526 1.00 0.00 C ATOM 87 CD GLN A 11 -4.789 5.954 5.481 1.00 0.00 C ATOM 88 OE1 GLN A 11 -4.688 4.735 5.588 1.00 0.00 O ATOM 89 NE2 GLN A 11 -4.023 6.799 6.174 1.00 0.00 N ATOM 0 H GLN A 11 -3.801 8.031 1.448 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.559 5.829 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.528 8.081 3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.916 7.689 2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.421 7.292 5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.484 5.789 4.167 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.138 7.806 6.056 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.322 6.438 6.821 1.00 0.00 H new ATOM 98 N ARG A 12 -5.874 5.444 0.840 1.00 0.00 N ATOM 99 CA ARG A 12 -6.645 4.460 0.088 1.00 0.00 C ATOM 100 C ARG A 12 -5.734 3.345 -0.430 1.00 0.00 C ATOM 101 O ARG A 12 -6.047 2.169 -0.262 1.00 0.00 O ATOM 102 CB ARG A 12 -7.369 5.151 -1.076 1.00 0.00 C ATOM 103 CG ARG A 12 -8.601 5.937 -0.605 1.00 0.00 C ATOM 104 CD ARG A 12 -8.992 7.014 -1.623 1.00 0.00 C ATOM 105 NE ARG A 12 -9.074 6.471 -2.986 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.791 7.146 -4.114 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.479 8.451 -4.088 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.817 6.504 -5.289 1.00 0.00 N ATOM 0 H ARG A 12 -5.980 6.394 0.483 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.386 4.010 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.679 5.827 -1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.675 4.403 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.437 5.253 -0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.393 6.402 0.359 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.954 7.445 -1.345 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.261 7.822 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.371 5.500 -3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.453 8.952 -3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.268 8.942 -4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.050 5.512 -5.323 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.604 7.007 -6.150 1.00 0.00 H new ATOM 122 N ARG A 13 -4.607 3.712 -1.053 1.00 0.00 N ATOM 123 CA ARG A 13 -3.645 2.758 -1.588 1.00 0.00 C ATOM 124 C ARG A 13 -3.082 1.857 -0.482 1.00 0.00 C ATOM 125 O ARG A 13 -3.036 0.642 -0.662 1.00 0.00 O ATOM 126 CB ARG A 13 -2.532 3.501 -2.337 1.00 0.00 C ATOM 127 CG ARG A 13 -3.049 4.093 -3.655 1.00 0.00 C ATOM 128 CD ARG A 13 -2.157 5.241 -4.135 1.00 0.00 C ATOM 129 NE ARG A 13 -0.770 4.808 -4.345 1.00 0.00 N ATOM 130 CZ ARG A 13 0.284 5.636 -4.442 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.135 6.962 -4.313 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.501 5.128 -4.673 1.00 0.00 N ATOM 0 H ARG A 13 -4.341 4.686 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.156 2.106 -2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.136 4.298 -1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.708 2.817 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.085 3.314 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.069 4.454 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.556 5.645 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.178 6.048 -3.402 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.594 3.806 -4.423 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.789 7.357 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.946 7.576 -4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.622 4.120 -4.774 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.307 5.749 -4.748 1.00 0.00 H new ATOM 146 N PHE A 14 -2.665 2.437 0.654 1.00 0.00 N ATOM 147 CA PHE A 14 -2.152 1.690 1.799 1.00 0.00 C ATOM 148 C PHE A 14 -3.188 0.680 2.288 1.00 0.00 C ATOM 149 O PHE A 14 -2.865 -0.493 2.453 1.00 0.00 O ATOM 150 CB PHE A 14 -1.769 2.632 2.951 1.00 0.00 C ATOM 151 CG PHE A 14 -0.472 3.402 2.787 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.746 2.703 2.689 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.453 4.798 2.963 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.968 3.393 2.774 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.766 5.493 2.985 1.00 0.00 C ATOM 156 CZ PHE A 14 1.977 4.787 2.938 1.00 0.00 C ATOM 0 H PHE A 14 -2.677 3.447 0.799 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.258 1.159 1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.578 3.350 3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.704 2.044 3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.742 1.632 2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.381 5.337 3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.900 2.850 2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.772 6.572 3.038 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.915 5.315 3.028 1.00 0.00 H new ATOM 166 N TYR A 15 -4.422 1.141 2.520 1.00 0.00 N ATOM 167 CA TYR A 15 -5.534 0.320 2.976 1.00 0.00 C ATOM 168 C TYR A 15 -5.746 -0.870 2.037 1.00 0.00 C ATOM 169 O TYR A 15 -5.666 -2.018 2.468 1.00 0.00 O ATOM 170 CB TYR A 15 -6.782 1.206 3.082 1.00 0.00 C ATOM 171 CG TYR A 15 -8.069 0.468 3.390 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.430 0.196 4.723 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.917 0.068 2.340 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.653 -0.436 5.007 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.135 -0.573 2.624 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.504 -0.824 3.957 1.00 0.00 C ATOM 177 OH TYR A 15 -11.686 -1.449 4.229 1.00 0.00 O ATOM 0 H TYR A 15 -4.675 2.121 2.391 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.318 -0.098 3.960 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.614 1.952 3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.906 1.746 2.143 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.766 0.473 5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.631 0.254 1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.939 -0.624 6.031 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.788 -0.873 1.818 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.152 -1.647 3.390 1.00 0.00 H new ATOM 187 N GLU A 16 -6.004 -0.597 0.753 1.00 0.00 N ATOM 188 CA GLU A 16 -6.243 -1.620 -0.254 1.00 0.00 C ATOM 189 C GLU A 16 -5.099 -2.637 -0.287 1.00 0.00 C ATOM 190 O GLU A 16 -5.349 -3.838 -0.215 1.00 0.00 O ATOM 191 CB GLU A 16 -6.432 -0.959 -1.626 1.00 0.00 C ATOM 192 CG GLU A 16 -7.776 -0.233 -1.762 1.00 0.00 C ATOM 193 CD GLU A 16 -8.953 -1.204 -1.751 1.00 0.00 C ATOM 194 OE1 GLU A 16 -9.087 -1.947 -2.748 1.00 0.00 O ATOM 195 OE2 GLU A 16 -9.700 -1.190 -0.748 1.00 0.00 O ATOM 0 H GLU A 16 -6.052 0.354 0.386 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.153 -2.162 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.623 -0.248 -1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.356 -1.720 -2.403 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.887 0.481 -0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.787 0.339 -2.689 1.00 0.00 H new ATOM 202 N ALA A 17 -3.852 -2.158 -0.382 1.00 0.00 N ATOM 203 CA ALA A 17 -2.665 -3.001 -0.418 1.00 0.00 C ATOM 204 C ALA A 17 -2.586 -3.912 0.810 1.00 0.00 C ATOM 205 O ALA A 17 -2.378 -5.113 0.663 1.00 0.00 O ATOM 206 CB ALA A 17 -1.413 -2.128 -0.536 1.00 0.00 C ATOM 0 H ALA A 17 -3.644 -1.161 -0.436 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.728 -3.648 -1.293 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.528 -2.763 -0.563 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.465 -1.539 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.354 -1.459 0.322 1.00 0.00 H new ATOM 212 N LEU A 18 -2.758 -3.342 2.010 1.00 0.00 N ATOM 213 CA LEU A 18 -2.689 -4.051 3.283 1.00 0.00 C ATOM 214 C LEU A 18 -3.612 -5.271 3.303 1.00 0.00 C ATOM 215 O LEU A 18 -3.220 -6.332 3.786 1.00 0.00 O ATOM 216 CB LEU A 18 -3.048 -3.082 4.421 1.00 0.00 C ATOM 217 CG LEU A 18 -2.988 -3.700 5.828 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.586 -4.218 6.174 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.401 -2.637 6.853 1.00 0.00 C ATOM 0 H LEU A 18 -2.954 -2.347 2.119 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.672 -4.418 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.369 -2.230 4.383 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.053 -2.697 4.250 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.668 -4.551 5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.593 -4.645 7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.293 -4.984 5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.874 -3.394 6.136 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.362 -3.064 7.855 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.719 -1.789 6.793 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.416 -2.302 6.640 1.00 0.00 H new ATOM 231 N HIS A 19 -4.836 -5.111 2.788 1.00 0.00 N ATOM 232 CA HIS A 19 -5.868 -6.137 2.838 1.00 0.00 C ATOM 233 C HIS A 19 -5.828 -7.072 1.625 1.00 0.00 C ATOM 234 O HIS A 19 -6.333 -8.189 1.721 1.00 0.00 O ATOM 235 CB HIS A 19 -7.237 -5.466 2.973 1.00 0.00 C ATOM 236 CG HIS A 19 -7.312 -4.501 4.130 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.871 -4.814 5.408 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.723 -3.194 4.203 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.022 -3.710 6.162 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.532 -2.686 5.482 1.00 0.00 N ATOM 0 H HIS A 19 -5.135 -4.255 2.321 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.680 -6.765 3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.467 -4.935 2.049 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.000 -6.234 3.098 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.139 -2.635 3.378 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.757 -3.660 7.208 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.736 -1.746 5.821 1.00 0.00 H new ATOM 248 N ASP A 20 -5.248 -6.631 0.498 1.00 0.00 N ATOM 249 CA ASP A 20 -5.195 -7.388 -0.749 1.00 0.00 C ATOM 250 C ASP A 20 -4.591 -8.783 -0.524 1.00 0.00 C ATOM 251 O ASP A 20 -3.412 -8.873 -0.192 1.00 0.00 O ATOM 252 CB ASP A 20 -4.369 -6.615 -1.785 1.00 0.00 C ATOM 253 CG ASP A 20 -4.221 -7.410 -3.080 1.00 0.00 C ATOM 254 OD1 ASP A 20 -5.117 -7.273 -3.940 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.217 -8.148 -3.181 1.00 0.00 O ATOM 0 H ASP A 20 -4.795 -5.719 0.433 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.212 -7.518 -1.119 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.848 -5.659 -1.995 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.383 -6.394 -1.376 1.00 0.00 H new ATOM 260 N PRO A 21 -5.361 -9.869 -0.708 1.00 0.00 N ATOM 261 CA PRO A 21 -4.894 -11.225 -0.462 1.00 0.00 C ATOM 262 C PRO A 21 -3.984 -11.730 -1.587 1.00 0.00 C ATOM 263 O PRO A 21 -3.127 -12.576 -1.342 1.00 0.00 O ATOM 264 CB PRO A 21 -6.167 -12.067 -0.361 1.00 0.00 C ATOM 265 CG PRO A 21 -7.127 -11.355 -1.312 1.00 0.00 C ATOM 266 CD PRO A 21 -6.752 -9.883 -1.141 1.00 0.00 C ATOM 0 HA PRO A 21 -4.289 -11.281 0.443 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.993 -13.100 -0.662 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.554 -12.093 0.658 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.996 -11.688 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.168 -11.540 -1.047 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.874 -9.338 -2.077 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.394 -9.400 -0.405 1.00 0.00 H new ATOM 274 N ASN A 22 -4.181 -11.226 -2.814 1.00 0.00 N ATOM 275 CA ASN A 22 -3.506 -11.687 -4.022 1.00 0.00 C ATOM 276 C ASN A 22 -1.985 -11.624 -3.891 1.00 0.00 C ATOM 277 O ASN A 22 -1.298 -12.557 -4.304 1.00 0.00 O ATOM 278 CB ASN A 22 -3.983 -10.870 -5.230 1.00 0.00 C ATOM 279 CG ASN A 22 -5.501 -10.926 -5.381 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.212 -10.111 -4.798 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.003 -11.888 -6.156 1.00 0.00 N ATOM 0 H ASN A 22 -4.835 -10.464 -2.992 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.767 -12.735 -4.171 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.666 -9.833 -5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.512 -11.251 -6.136 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.012 -11.967 -6.282 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.378 -12.545 -6.623 1.00 0.00 H new ATOM 288 N LEU A 23 -1.463 -10.538 -3.309 1.00 0.00 N ATOM 289 CA LEU A 23 -0.038 -10.372 -3.069 1.00 0.00 C ATOM 290 C LEU A 23 0.311 -10.955 -1.700 1.00 0.00 C ATOM 291 O LEU A 23 -0.430 -10.768 -0.736 1.00 0.00 O ATOM 292 CB LEU A 23 0.340 -8.885 -3.123 1.00 0.00 C ATOM 293 CG LEU A 23 0.010 -8.192 -4.456 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.482 -6.735 -4.381 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.661 -8.885 -5.659 1.00 0.00 C ATOM 0 H LEU A 23 -2.027 -9.749 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 23 0.523 -10.897 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.177 -8.362 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.409 -8.787 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.068 -8.246 -4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.255 -6.230 -5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.030 -6.228 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.558 -6.710 -4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.395 -8.354 -6.573 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.744 -8.880 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.307 -9.914 -5.721 1.00 0.00 H new ATOM 307 N ASN A 24 1.455 -11.645 -1.621 1.00 0.00 N ATOM 308 CA ASN A 24 1.968 -12.237 -0.390 1.00 0.00 C ATOM 309 C ASN A 24 2.834 -11.206 0.332 1.00 0.00 C ATOM 310 O ASN A 24 2.961 -10.080 -0.140 1.00 0.00 O ATOM 311 CB ASN A 24 2.787 -13.497 -0.712 1.00 0.00 C ATOM 312 CG ASN A 24 4.100 -13.158 -1.420 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.129 -12.960 -0.778 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.057 -13.083 -2.749 1.00 0.00 N ATOM 0 H ASN A 24 2.057 -11.808 -2.428 1.00 0.00 H new ATOM 0 HA ASN A 24 1.138 -12.526 0.254 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.001 -14.037 0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.197 -14.163 -1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.901 -12.853 -3.274 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.180 -13.255 -3.241 1.00 0.00 H new ATOM 321 N GLU A 25 3.431 -11.593 1.466 1.00 0.00 N ATOM 322 CA GLU A 25 4.205 -10.700 2.321 1.00 0.00 C ATOM 323 C GLU A 25 5.192 -9.851 1.520 1.00 0.00 C ATOM 324 O GLU A 25 5.198 -8.636 1.671 1.00 0.00 O ATOM 325 CB GLU A 25 4.931 -11.495 3.415 1.00 0.00 C ATOM 326 CG GLU A 25 5.665 -10.565 4.396 1.00 0.00 C ATOM 327 CD GLU A 25 6.307 -11.363 5.528 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.470 -11.780 5.342 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.621 -11.544 6.557 1.00 0.00 O ATOM 0 H GLU A 25 3.386 -12.550 1.816 1.00 0.00 H new ATOM 0 HA GLU A 25 3.503 -10.014 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.211 -12.106 3.960 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.646 -12.178 2.956 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.431 -10.001 3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.964 -9.840 4.809 1.00 0.00 H new ATOM 336 N GLU A 26 6.020 -10.476 0.677 1.00 0.00 N ATOM 337 CA GLU A 26 7.104 -9.785 -0.005 1.00 0.00 C ATOM 338 C GLU A 26 6.576 -8.700 -0.944 1.00 0.00 C ATOM 339 O GLU A 26 6.950 -7.535 -0.816 1.00 0.00 O ATOM 340 CB GLU A 26 7.983 -10.796 -0.758 1.00 0.00 C ATOM 341 CG GLU A 26 8.531 -11.909 0.146 1.00 0.00 C ATOM 342 CD GLU A 26 9.270 -11.352 1.359 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.423 -10.908 1.169 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.667 -11.377 2.455 1.00 0.00 O ATOM 0 H GLU A 26 5.954 -11.469 0.453 1.00 0.00 H new ATOM 0 HA GLU A 26 7.716 -9.285 0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.402 -11.244 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.817 -10.269 -1.221 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.708 -12.541 0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.206 -12.543 -0.429 1.00 0.00 H new ATOM 351 N GLN A 27 5.707 -9.082 -1.883 1.00 0.00 N ATOM 352 CA GLN A 27 5.175 -8.179 -2.895 1.00 0.00 C ATOM 353 C GLN A 27 4.280 -7.112 -2.260 1.00 0.00 C ATOM 354 O GLN A 27 4.376 -5.940 -2.617 1.00 0.00 O ATOM 355 CB GLN A 27 4.422 -8.978 -3.966 1.00 0.00 C ATOM 356 CG GLN A 27 5.355 -9.599 -5.016 1.00 0.00 C ATOM 357 CD GLN A 27 6.414 -10.526 -4.421 1.00 0.00 C ATOM 358 OE1 GLN A 27 6.143 -11.695 -4.159 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.627 -10.013 -4.208 1.00 0.00 N ATOM 0 H GLN A 27 5.353 -10.035 -1.959 1.00 0.00 H new ATOM 0 HA GLN A 27 6.005 -7.661 -3.375 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.848 -9.769 -3.485 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.707 -8.323 -4.465 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.757 -10.158 -5.736 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.851 -8.800 -5.567 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.816 -9.037 -4.438 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.366 -10.596 -3.815 1.00 0.00 H new ATOM 368 N ARG A 28 3.419 -7.513 -1.319 1.00 0.00 N ATOM 369 CA ARG A 28 2.517 -6.616 -0.610 1.00 0.00 C ATOM 370 C ARG A 28 3.314 -5.565 0.164 1.00 0.00 C ATOM 371 O ARG A 28 3.031 -4.375 0.057 1.00 0.00 O ATOM 372 CB ARG A 28 1.621 -7.439 0.323 1.00 0.00 C ATOM 373 CG ARG A 28 0.435 -6.626 0.849 1.00 0.00 C ATOM 374 CD ARG A 28 -0.315 -7.379 1.952 1.00 0.00 C ATOM 375 NE ARG A 28 -0.793 -8.697 1.510 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.624 -9.485 2.212 1.00 0.00 C ATOM 377 NH1 ARG A 28 -2.193 -9.058 3.348 1.00 0.00 N ATOM 378 NH2 ARG A 28 -1.890 -10.719 1.765 1.00 0.00 N ATOM 0 H ARG A 28 3.332 -8.487 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 28 1.885 -6.087 -1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.251 -8.315 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.212 -7.803 1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.790 -5.671 1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.248 -6.404 0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.342 -7.504 2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.164 -6.781 2.283 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.470 -9.038 0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.998 -8.119 3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.821 -9.672 3.866 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.463 -11.051 0.900 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.519 -11.327 2.289 1.00 0.00 H new ATOM 392 N ASN A 29 4.315 -6.003 0.937 1.00 0.00 N ATOM 393 CA ASN A 29 5.157 -5.131 1.743 1.00 0.00 C ATOM 394 C ASN A 29 5.949 -4.179 0.843 1.00 0.00 C ATOM 395 O ASN A 29 6.054 -2.994 1.148 1.00 0.00 O ATOM 396 CB ASN A 29 6.059 -6.002 2.626 1.00 0.00 C ATOM 397 CG ASN A 29 6.820 -5.254 3.714 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.745 -4.034 3.836 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.556 -6.018 4.524 1.00 0.00 N ATOM 0 H ASN A 29 4.561 -6.990 1.017 1.00 0.00 H new ATOM 0 HA ASN A 29 4.550 -4.503 2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.446 -6.771 3.097 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.779 -6.514 1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.087 -5.592 5.284 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.587 -7.028 4.383 1.00 0.00 H new ATOM 406 N ALA A 30 6.481 -4.677 -0.281 1.00 0.00 N ATOM 407 CA ALA A 30 7.114 -3.836 -1.289 1.00 0.00 C ATOM 408 C ALA A 30 6.142 -2.771 -1.812 1.00 0.00 C ATOM 409 O ALA A 30 6.547 -1.635 -2.044 1.00 0.00 O ATOM 410 CB ALA A 30 7.659 -4.700 -2.429 1.00 0.00 C ATOM 0 H ALA A 30 6.482 -5.671 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 30 7.950 -3.311 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.130 -4.061 -3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.395 -5.401 -2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.841 -5.254 -2.889 1.00 0.00 H new ATOM 416 N LYS A 31 4.862 -3.126 -1.983 1.00 0.00 N ATOM 417 CA LYS A 31 3.815 -2.196 -2.391 1.00 0.00 C ATOM 418 C LYS A 31 3.647 -1.094 -1.333 1.00 0.00 C ATOM 419 O LYS A 31 3.607 0.084 -1.680 1.00 0.00 O ATOM 420 CB LYS A 31 2.509 -2.966 -2.662 1.00 0.00 C ATOM 421 CG LYS A 31 1.703 -2.420 -3.848 1.00 0.00 C ATOM 422 CD LYS A 31 1.184 -1.001 -3.598 1.00 0.00 C ATOM 423 CE LYS A 31 0.143 -0.580 -4.641 1.00 0.00 C ATOM 424 NZ LYS A 31 0.719 -0.519 -5.995 1.00 0.00 N ATOM 0 H LYS A 31 4.526 -4.078 -1.839 1.00 0.00 H new ATOM 0 HA LYS A 31 4.096 -1.702 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.748 -4.013 -2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.887 -2.935 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.328 -2.423 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.860 -3.082 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.743 -0.946 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.019 -0.301 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.688 -1.286 -4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.264 0.395 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.002 -0.182 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.528 0.135 -5.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.039 -1.467 -6.279 1.00 0.00 H new ATOM 438 N ILE A 32 3.574 -1.464 -0.045 1.00 0.00 N ATOM 439 CA ILE A 32 3.517 -0.506 1.059 1.00 0.00 C ATOM 440 C ILE A 32 4.715 0.451 0.991 1.00 0.00 C ATOM 441 O ILE A 32 4.528 1.664 1.077 1.00 0.00 O ATOM 442 CB ILE A 32 3.421 -1.231 2.419 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.152 -2.097 2.559 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.524 -0.248 3.594 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.829 -1.323 2.599 1.00 0.00 C ATOM 0 H ILE A 32 3.553 -2.438 0.256 1.00 0.00 H new ATOM 0 HA ILE A 32 2.612 0.093 0.961 1.00 0.00 H new ATOM 0 HB ILE A 32 4.276 -1.907 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.118 -2.799 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.235 -2.689 3.471 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.452 -0.796 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.480 0.273 3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.713 0.477 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.000 -2.024 2.699 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.832 -0.641 3.449 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.713 -0.753 1.677 1.00 0.00 H new ATOM 457 N LYS A 33 5.934 -0.080 0.820 1.00 0.00 N ATOM 458 CA LYS A 33 7.135 0.734 0.666 1.00 0.00 C ATOM 459 C LYS A 33 7.009 1.697 -0.519 1.00 0.00 C ATOM 460 O LYS A 33 7.405 2.854 -0.401 1.00 0.00 O ATOM 461 CB LYS A 33 8.384 -0.143 0.505 1.00 0.00 C ATOM 462 CG LYS A 33 8.739 -0.911 1.783 1.00 0.00 C ATOM 463 CD LYS A 33 10.050 -1.677 1.570 1.00 0.00 C ATOM 464 CE LYS A 33 10.473 -2.452 2.822 1.00 0.00 C ATOM 465 NZ LYS A 33 9.573 -3.583 3.098 1.00 0.00 N ATOM 0 H LYS A 33 6.109 -1.084 0.785 1.00 0.00 H new ATOM 0 HA LYS A 33 7.243 1.324 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.222 -0.852 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.228 0.484 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.841 -0.220 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.937 -1.604 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.933 -2.370 0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.838 -0.977 1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.491 -2.821 2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.483 -1.779 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.950 -4.141 3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.629 -3.223 3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.503 -4.185 2.253 1.00 0.00 H new ATOM 479 N SER A 34 6.464 1.235 -1.652 1.00 0.00 N ATOM 480 CA SER A 34 6.289 2.053 -2.846 1.00 0.00 C ATOM 481 C SER A 34 5.352 3.235 -2.583 1.00 0.00 C ATOM 482 O SER A 34 5.650 4.352 -3.000 1.00 0.00 O ATOM 483 CB SER A 34 5.783 1.202 -4.017 1.00 0.00 C ATOM 484 OG SER A 34 6.679 0.144 -4.284 1.00 0.00 O ATOM 0 H SER A 34 6.132 0.277 -1.760 1.00 0.00 H new ATOM 0 HA SER A 34 7.263 2.461 -3.115 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.797 0.801 -3.783 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.671 1.824 -4.905 1.00 0.00 H new ATOM 0 HG SER A 34 6.679 -0.483 -3.531 1.00 0.00 H new ATOM 490 N ILE A 35 4.229 3.000 -1.891 1.00 0.00 N ATOM 491 CA ILE A 35 3.281 4.054 -1.543 1.00 0.00 C ATOM 492 C ILE A 35 3.944 5.053 -0.590 1.00 0.00 C ATOM 493 O ILE A 35 3.825 6.260 -0.784 1.00 0.00 O ATOM 494 CB ILE A 35 1.996 3.461 -0.938 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.288 2.523 -1.932 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.026 4.591 -0.546 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.384 1.530 -1.199 1.00 0.00 C ATOM 0 H ILE A 35 3.957 2.074 -1.560 1.00 0.00 H new ATOM 0 HA ILE A 35 2.992 4.585 -2.450 1.00 0.00 H new ATOM 0 HB ILE A 35 2.283 2.888 -0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.696 3.111 -2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.030 1.981 -2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.120 4.161 -0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.501 5.240 0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.769 5.173 -1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.104 0.879 -1.924 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.983 0.928 -0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.372 2.075 -0.634 1.00 0.00 H new ATOM 509 N ARG A 36 4.644 4.551 0.434 1.00 0.00 N ATOM 510 CA ARG A 36 5.352 5.371 1.407 1.00 0.00 C ATOM 511 C ARG A 36 6.435 6.225 0.744 1.00 0.00 C ATOM 512 O ARG A 36 6.620 7.376 1.129 1.00 0.00 O ATOM 513 CB ARG A 36 5.916 4.462 2.505 1.00 0.00 C ATOM 514 CG ARG A 36 6.554 5.261 3.647 1.00 0.00 C ATOM 515 CD ARG A 36 6.800 4.365 4.865 1.00 0.00 C ATOM 516 NE ARG A 36 7.683 3.237 4.540 1.00 0.00 N ATOM 517 CZ ARG A 36 8.059 2.288 5.412 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.598 2.291 6.671 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.907 1.329 5.020 1.00 0.00 N ATOM 0 H ARG A 36 4.732 3.550 0.607 1.00 0.00 H new ATOM 0 HA ARG A 36 4.657 6.077 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.117 3.837 2.903 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.659 3.792 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.496 5.694 3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.903 6.090 3.925 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.243 4.955 5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.848 3.986 5.237 1.00 0.00 H new ATOM 0 HE ARG A 36 8.035 3.170 3.585 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.954 3.020 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.892 1.564 7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.263 1.323 4.064 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.197 0.605 5.677 1.00 0.00 H new ATOM 533 N ASP A 37 7.134 5.675 -0.254 1.00 0.00 N ATOM 534 CA ASP A 37 8.113 6.405 -1.045 1.00 0.00 C ATOM 535 C ASP A 37 7.425 7.497 -1.870 1.00 0.00 C ATOM 536 O ASP A 37 7.884 8.637 -1.882 1.00 0.00 O ATOM 537 CB ASP A 37 8.880 5.423 -1.939 1.00 0.00 C ATOM 538 CG ASP A 37 9.921 6.139 -2.794 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.004 6.432 -2.244 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.614 6.381 -3.982 1.00 0.00 O ATOM 0 H ASP A 37 7.030 4.700 -0.533 1.00 0.00 H new ATOM 0 HA ASP A 37 8.826 6.897 -0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.371 4.673 -1.319 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.179 4.894 -2.585 1.00 0.00 H new ATOM 545 N ASP A 38 6.330 7.142 -2.555 1.00 0.00 N ATOM 546 CA ASP A 38 5.567 8.041 -3.411 1.00 0.00 C ATOM 547 C ASP A 38 5.061 9.257 -2.630 1.00 0.00 C ATOM 548 O ASP A 38 5.324 10.391 -3.025 1.00 0.00 O ATOM 549 CB ASP A 38 4.413 7.269 -4.063 1.00 0.00 C ATOM 550 CG ASP A 38 3.578 8.165 -4.972 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.013 8.372 -6.125 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.518 8.627 -4.496 1.00 0.00 O ATOM 0 H ASP A 38 5.946 6.197 -2.524 1.00 0.00 H new ATOM 0 HA ASP A 38 6.220 8.422 -4.196 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.813 6.436 -4.641 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.776 6.843 -3.288 1.00 0.00 H new ATOM 557 N CYS A 39 4.343 9.022 -1.524 1.00 0.00 N ATOM 558 CA CYS A 39 3.871 10.080 -0.641 1.00 0.00 C ATOM 559 C CYS A 39 5.035 10.820 0.022 1.00 0.00 C ATOM 560 O CYS A 39 5.056 12.048 0.048 1.00 0.00 O ATOM 561 CB CYS A 39 2.876 9.541 0.403 1.00 0.00 C ATOM 562 SG CYS A 39 1.252 10.346 0.343 1.00 0.00 S ATOM 0 H CYS A 39 4.075 8.086 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 39 3.336 10.803 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.747 8.470 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.300 9.672 1.398 1.00 0.00 H new