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= 0.987 K(o=1.2,f=-6.9!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.191 K(o=1.2,f=-1.5!) USER MOD Single : A 9 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.099) USER MOD Single : A 11 GLN : amide:sc=-0.00501 X(o=-0.005,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 1.01 K(o=1,f=-4.1!) USER MOD Single : A 22 ASN : amide:sc= 0.385 X(o=0.38,f=-0.042) USER MOD Single : A 29 ASN : amide:sc= 1.39 K(o=1.4,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0359) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 73:sc= 0.494 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.339 9.391 -1.234 1.00 0.00 N ATOM 55 CA GLN A 9 -4.904 8.393 -2.197 1.00 0.00 C ATOM 56 C GLN A 9 -3.907 7.417 -1.574 1.00 0.00 C ATOM 57 O GLN A 9 -4.151 6.214 -1.580 1.00 0.00 O ATOM 58 CB GLN A 9 -4.341 9.069 -3.454 1.00 0.00 C ATOM 59 CG GLN A 9 -5.344 10.028 -4.116 1.00 0.00 C ATOM 60 CD GLN A 9 -6.667 9.347 -4.463 1.00 0.00 C ATOM 61 OE1 GLN A 9 -6.796 8.740 -5.523 1.00 0.00 O ATOM 62 NE2 GLN A 9 -7.655 9.444 -3.570 1.00 0.00 N ATOM 0 HA GLN A 9 -5.771 7.805 -2.499 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.438 9.620 -3.191 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.049 8.303 -4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.536 10.866 -3.446 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.903 10.440 -5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.508 9.957 -2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.556 9.005 -3.757 1.00 0.00 H new ATOM 71 N CYS A 10 -2.787 7.906 -1.031 1.00 0.00 N ATOM 72 CA CYS A 10 -1.800 7.018 -0.425 1.00 0.00 C ATOM 73 C CYS A 10 -2.381 6.246 0.764 1.00 0.00 C ATOM 74 O CYS A 10 -2.039 5.080 0.944 1.00 0.00 O ATOM 75 CB CYS A 10 -0.497 7.758 -0.103 1.00 0.00 C ATOM 76 SG CYS A 10 0.645 7.760 -1.514 1.00 0.00 S ATOM 0 H CYS A 10 -2.547 8.897 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.535 6.260 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.724 8.785 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.015 7.288 0.754 1.00 0.00 H new ATOM 81 N GLN A 11 -3.277 6.862 1.547 1.00 0.00 N ATOM 82 CA GLN A 11 -3.971 6.187 2.638 1.00 0.00 C ATOM 83 C GLN A 11 -4.792 4.995 2.135 1.00 0.00 C ATOM 84 O GLN A 11 -4.600 3.881 2.623 1.00 0.00 O ATOM 85 CB GLN A 11 -4.840 7.181 3.418 1.00 0.00 C ATOM 86 CG GLN A 11 -3.966 8.090 4.295 1.00 0.00 C ATOM 87 CD GLN A 11 -4.792 9.139 5.036 1.00 0.00 C ATOM 88 OE1 GLN A 11 -4.768 9.200 6.262 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.526 9.970 4.295 1.00 0.00 N ATOM 0 H GLN A 11 -3.537 7.842 1.437 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.219 5.788 3.319 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.422 7.787 2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.551 6.639 4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.421 7.482 5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.223 8.588 3.672 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.520 9.888 3.278 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.094 10.688 4.745 1.00 0.00 H new ATOM 98 N ARG A 12 -5.698 5.206 1.170 1.00 0.00 N ATOM 99 CA ARG A 12 -6.527 4.120 0.653 1.00 0.00 C ATOM 100 C ARG A 12 -5.692 3.063 -0.081 1.00 0.00 C ATOM 101 O ARG A 12 -6.052 1.889 -0.065 1.00 0.00 O ATOM 102 CB ARG A 12 -7.703 4.647 -0.181 1.00 0.00 C ATOM 103 CG ARG A 12 -7.287 5.186 -1.552 1.00 0.00 C ATOM 104 CD ARG A 12 -8.468 5.822 -2.286 1.00 0.00 C ATOM 105 NE ARG A 12 -8.958 7.013 -1.581 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.046 7.712 -1.945 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.705 7.413 -3.073 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.480 8.719 -1.176 1.00 0.00 N ATOM 0 H ARG A 12 -5.871 6.113 0.737 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.970 3.610 1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.428 3.845 -0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.206 5.439 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.494 5.924 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.877 4.375 -2.154 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.166 6.094 -3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.275 5.095 -2.379 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.439 7.330 -0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.382 6.648 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.530 7.951 -3.339 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.985 8.954 -0.316 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.306 9.251 -1.451 1.00 0.00 H new ATOM 122 N ARG A 13 -4.577 3.465 -0.706 1.00 0.00 N ATOM 123 CA ARG A 13 -3.639 2.544 -1.337 1.00 0.00 C ATOM 124 C ARG A 13 -2.964 1.650 -0.288 1.00 0.00 C ATOM 125 O ARG A 13 -2.844 0.448 -0.519 1.00 0.00 O ATOM 126 CB ARG A 13 -2.616 3.316 -2.184 1.00 0.00 C ATOM 127 CG ARG A 13 -3.248 3.864 -3.472 1.00 0.00 C ATOM 128 CD ARG A 13 -2.400 4.978 -4.098 1.00 0.00 C ATOM 129 NE ARG A 13 -1.056 4.518 -4.466 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.036 5.333 -4.788 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.186 6.665 -4.771 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.149 4.813 -5.134 1.00 0.00 N ATOM 0 H ARG A 13 -4.305 4.445 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.190 1.887 -2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.207 4.140 -1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.783 2.660 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.369 3.053 -4.190 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.245 4.247 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.905 5.361 -4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.318 5.807 -3.395 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.884 3.513 -4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.084 7.074 -4.511 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.597 7.270 -5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.276 3.801 -5.153 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.924 5.429 -5.379 1.00 0.00 H new ATOM 146 N PHE A 14 -2.538 2.203 0.859 1.00 0.00 N ATOM 147 CA PHE A 14 -1.992 1.405 1.958 1.00 0.00 C ATOM 148 C PHE A 14 -3.031 0.392 2.448 1.00 0.00 C ATOM 149 O PHE A 14 -2.731 -0.795 2.566 1.00 0.00 O ATOM 150 CB PHE A 14 -1.552 2.280 3.144 1.00 0.00 C ATOM 151 CG PHE A 14 -0.443 3.293 2.910 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.741 2.928 2.242 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.517 4.551 3.541 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.813 3.834 2.161 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.523 5.484 3.392 1.00 0.00 C ATOM 156 CZ PHE A 14 1.687 5.127 2.695 1.00 0.00 C ATOM 0 H PHE A 14 -2.563 3.205 1.046 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.116 0.887 1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.428 2.820 3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.234 1.617 3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.826 1.950 1.791 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.379 4.799 4.143 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.736 3.535 1.687 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.427 6.474 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.484 5.845 2.569 1.00 0.00 H new ATOM 166 N TYR A 15 -4.248 0.872 2.735 1.00 0.00 N ATOM 167 CA TYR A 15 -5.362 0.058 3.204 1.00 0.00 C ATOM 168 C TYR A 15 -5.629 -1.099 2.238 1.00 0.00 C ATOM 169 O TYR A 15 -5.715 -2.249 2.659 1.00 0.00 O ATOM 170 CB TYR A 15 -6.594 0.954 3.376 1.00 0.00 C ATOM 171 CG TYR A 15 -7.822 0.257 3.926 1.00 0.00 C ATOM 172 CD1 TYR A 15 -7.945 0.035 5.311 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.878 -0.095 3.066 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.134 -0.498 5.836 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.059 -0.649 3.590 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.188 -0.849 4.975 1.00 0.00 C ATOM 177 OH TYR A 15 -11.337 -1.385 5.480 1.00 0.00 O ATOM 0 H TYR A 15 -4.484 1.860 2.643 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.117 -0.386 4.169 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.335 1.779 4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.845 1.390 2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.124 0.275 5.971 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.781 0.061 2.002 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.238 -0.638 6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.868 -0.921 2.928 1.00 0.00 H new ATOM 0 HH TYR A 15 -11.962 -1.568 4.748 1.00 0.00 H new ATOM 187 N GLU A 16 -5.736 -0.790 0.941 1.00 0.00 N ATOM 188 CA GLU A 16 -5.921 -1.772 -0.113 1.00 0.00 C ATOM 189 C GLU A 16 -4.803 -2.816 -0.070 1.00 0.00 C ATOM 190 O GLU A 16 -5.090 -4.007 -0.001 1.00 0.00 O ATOM 191 CB GLU A 16 -5.983 -1.056 -1.470 1.00 0.00 C ATOM 192 CG GLU A 16 -6.249 -2.027 -2.626 1.00 0.00 C ATOM 193 CD GLU A 16 -6.333 -1.276 -3.952 1.00 0.00 C ATOM 194 OE1 GLU A 16 -5.253 -1.005 -4.520 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.474 -0.984 -4.371 1.00 0.00 O ATOM 0 H GLU A 16 -5.695 0.169 0.597 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.862 -2.302 0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.768 -0.300 -1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.043 -0.533 -1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.454 -2.771 -2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.179 -2.566 -2.448 1.00 0.00 H new ATOM 202 N ALA A 17 -3.540 -2.370 -0.101 1.00 0.00 N ATOM 203 CA ALA A 17 -2.367 -3.234 -0.131 1.00 0.00 C ATOM 204 C ALA A 17 -2.369 -4.250 1.013 1.00 0.00 C ATOM 205 O ALA A 17 -2.134 -5.434 0.779 1.00 0.00 O ATOM 206 CB ALA A 17 -1.097 -2.381 -0.104 1.00 0.00 C ATOM 0 H ALA A 17 -3.307 -1.377 -0.106 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.395 -3.807 -1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.222 -3.030 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.083 -1.722 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.081 -1.782 0.806 1.00 0.00 H new ATOM 212 N LEU A 18 -2.647 -3.787 2.240 1.00 0.00 N ATOM 213 CA LEU A 18 -2.745 -4.630 3.427 1.00 0.00 C ATOM 214 C LEU A 18 -3.726 -5.790 3.233 1.00 0.00 C ATOM 215 O LEU A 18 -3.465 -6.894 3.705 1.00 0.00 O ATOM 216 CB LEU A 18 -3.178 -3.781 4.634 1.00 0.00 C ATOM 217 CG LEU A 18 -2.043 -2.901 5.183 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.627 -1.751 6.009 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.093 -3.712 6.075 1.00 0.00 C ATOM 0 H LEU A 18 -2.812 -2.799 2.432 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.759 -5.059 3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.015 -3.146 4.344 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.536 -4.439 5.425 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.485 -2.511 4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.817 -1.132 6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.279 -1.145 5.379 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.202 -2.156 6.842 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.301 -3.063 6.448 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.649 -4.127 6.916 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.654 -4.524 5.495 1.00 0.00 H new ATOM 231 N HIS A 19 -4.855 -5.536 2.561 1.00 0.00 N ATOM 232 CA HIS A 19 -5.975 -6.467 2.475 1.00 0.00 C ATOM 233 C HIS A 19 -5.992 -7.271 1.170 1.00 0.00 C ATOM 234 O HIS A 19 -6.642 -8.314 1.117 1.00 0.00 O ATOM 235 CB HIS A 19 -7.279 -5.682 2.656 1.00 0.00 C ATOM 236 CG HIS A 19 -7.303 -4.821 3.897 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.619 -5.150 5.061 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.878 -3.602 4.154 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.788 -4.134 5.924 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.552 -3.161 5.432 1.00 0.00 N ATOM 0 H HIS A 19 -5.014 -4.664 2.056 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.864 -7.205 3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.436 -5.049 1.783 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.112 -6.383 2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.500 -3.058 3.458 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.351 -4.109 6.911 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.833 -2.293 5.887 1.00 0.00 H new ATOM 248 N ASP A 20 -5.306 -6.800 0.120 1.00 0.00 N ATOM 249 CA ASP A 20 -5.359 -7.399 -1.207 1.00 0.00 C ATOM 250 C ASP A 20 -4.790 -8.828 -1.176 1.00 0.00 C ATOM 251 O ASP A 20 -3.643 -9.007 -0.770 1.00 0.00 O ATOM 252 CB ASP A 20 -4.594 -6.516 -2.202 1.00 0.00 C ATOM 253 CG ASP A 20 -4.820 -6.965 -3.643 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.311 -8.051 -3.993 1.00 0.00 O ATOM 255 OD2 ASP A 20 -5.505 -6.217 -4.374 1.00 0.00 O ATOM 0 H ASP A 20 -4.695 -5.985 0.175 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.398 -7.465 -1.531 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.913 -5.480 -2.089 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.529 -6.548 -1.973 1.00 0.00 H new ATOM 260 N PRO A 21 -5.562 -9.848 -1.594 1.00 0.00 N ATOM 261 CA PRO A 21 -5.176 -11.248 -1.478 1.00 0.00 C ATOM 262 C PRO A 21 -4.090 -11.646 -2.482 1.00 0.00 C ATOM 263 O PRO A 21 -3.301 -12.545 -2.198 1.00 0.00 O ATOM 264 CB PRO A 21 -6.465 -12.040 -1.713 1.00 0.00 C ATOM 265 CG PRO A 21 -7.258 -11.139 -2.656 1.00 0.00 C ATOM 266 CD PRO A 21 -6.897 -9.738 -2.163 1.00 0.00 C ATOM 0 HA PRO A 21 -4.738 -11.450 -0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.264 -13.014 -2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.002 -12.221 -0.782 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.970 -11.289 -3.697 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.330 -11.328 -2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.915 -9.019 -2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.612 -9.390 -1.418 1.00 0.00 H new ATOM 274 N ASN A 22 -4.045 -10.990 -3.650 1.00 0.00 N ATOM 275 CA ASN A 22 -3.066 -11.274 -4.696 1.00 0.00 C ATOM 276 C ASN A 22 -1.643 -10.979 -4.217 1.00 0.00 C ATOM 277 O ASN A 22 -0.695 -11.605 -4.690 1.00 0.00 O ATOM 278 CB ASN A 22 -3.373 -10.469 -5.967 1.00 0.00 C ATOM 279 CG ASN A 22 -4.823 -10.623 -6.422 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.158 -11.568 -7.131 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.688 -9.690 -6.016 1.00 0.00 N ATOM 0 H ASN A 22 -4.695 -10.242 -3.892 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.136 -12.336 -4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.163 -9.415 -5.785 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.708 -10.793 -6.768 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.668 -9.747 -6.295 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.369 -8.921 -5.427 1.00 0.00 H new ATOM 288 N LEU A 23 -1.498 -10.033 -3.280 1.00 0.00 N ATOM 289 CA LEU A 23 -0.226 -9.685 -2.675 1.00 0.00 C ATOM 290 C LEU A 23 -0.016 -10.566 -1.442 1.00 0.00 C ATOM 291 O LEU A 23 -0.889 -10.621 -0.577 1.00 0.00 O ATOM 292 CB LEU A 23 -0.217 -8.200 -2.274 1.00 0.00 C ATOM 293 CG LEU A 23 -0.694 -7.228 -3.368 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.593 -5.795 -2.837 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.108 -7.336 -4.670 1.00 0.00 C ATOM 0 H LEU A 23 -2.280 -9.485 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 23 0.581 -9.850 -3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.849 -8.073 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.796 -7.924 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.723 -7.496 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.929 -5.098 -3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.221 -5.690 -1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.442 -5.576 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.281 -6.623 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.157 -7.115 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.020 -8.346 -5.069 1.00 0.00 H new ATOM 307 N ASN A 24 1.144 -11.230 -1.345 1.00 0.00 N ATOM 308 CA ASN A 24 1.556 -11.931 -0.133 1.00 0.00 C ATOM 309 C ASN A 24 2.320 -10.947 0.763 1.00 0.00 C ATOM 310 O ASN A 24 2.275 -9.741 0.529 1.00 0.00 O ATOM 311 CB ASN A 24 2.384 -13.179 -0.491 1.00 0.00 C ATOM 312 CG ASN A 24 3.819 -12.879 -0.932 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.132 -11.774 -1.361 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.706 -13.869 -0.814 1.00 0.00 N ATOM 0 H ASN A 24 1.819 -11.293 -2.107 1.00 0.00 H new ATOM 0 HA ASN A 24 0.687 -12.290 0.419 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.413 -13.841 0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.877 -13.720 -1.290 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.678 -13.718 -1.085 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.412 -14.777 -0.453 1.00 0.00 H new ATOM 321 N GLU A 25 3.028 -11.445 1.782 1.00 0.00 N ATOM 322 CA GLU A 25 3.806 -10.610 2.689 1.00 0.00 C ATOM 323 C GLU A 25 4.852 -9.792 1.922 1.00 0.00 C ATOM 324 O GLU A 25 4.925 -8.577 2.087 1.00 0.00 O ATOM 325 CB GLU A 25 4.443 -11.503 3.767 1.00 0.00 C ATOM 326 CG GLU A 25 5.263 -10.739 4.820 1.00 0.00 C ATOM 327 CD GLU A 25 4.445 -9.803 5.712 1.00 0.00 C ATOM 328 OE1 GLU A 25 3.198 -9.896 5.689 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.094 -9.002 6.419 1.00 0.00 O ATOM 0 H GLU A 25 3.075 -12.441 1.997 1.00 0.00 H new ATOM 0 HA GLU A 25 3.152 -9.889 3.179 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.654 -12.061 4.272 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.089 -12.234 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.780 -11.461 5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.029 -10.155 4.310 1.00 0.00 H new ATOM 336 N GLU A 26 5.654 -10.459 1.083 1.00 0.00 N ATOM 337 CA GLU A 26 6.735 -9.844 0.321 1.00 0.00 C ATOM 338 C GLU A 26 6.195 -8.724 -0.572 1.00 0.00 C ATOM 339 O GLU A 26 6.627 -7.576 -0.471 1.00 0.00 O ATOM 340 CB GLU A 26 7.436 -10.912 -0.533 1.00 0.00 C ATOM 341 CG GLU A 26 8.036 -12.048 0.305 1.00 0.00 C ATOM 342 CD GLU A 26 8.551 -13.164 -0.598 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.692 -13.908 -1.121 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.788 -13.252 -0.753 1.00 0.00 O ATOM 0 H GLU A 26 5.563 -11.461 0.915 1.00 0.00 H new ATOM 0 HA GLU A 26 7.454 -9.410 1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.721 -11.329 -1.242 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.227 -10.441 -1.117 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.851 -11.664 0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.282 -12.442 0.986 1.00 0.00 H new ATOM 351 N GLN A 27 5.241 -9.079 -1.439 1.00 0.00 N ATOM 352 CA GLN A 27 4.576 -8.178 -2.368 1.00 0.00 C ATOM 353 C GLN A 27 3.930 -7.009 -1.625 1.00 0.00 C ATOM 354 O GLN A 27 4.008 -5.875 -2.088 1.00 0.00 O ATOM 355 CB GLN A 27 3.494 -8.946 -3.131 1.00 0.00 C ATOM 356 CG GLN A 27 4.036 -10.035 -4.063 1.00 0.00 C ATOM 357 CD GLN A 27 2.892 -10.937 -4.521 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.647 -11.983 -3.923 1.00 0.00 O ATOM 359 NE2 GLN A 27 2.173 -10.530 -5.567 1.00 0.00 N ATOM 0 H GLN A 27 4.903 -10.039 -1.511 1.00 0.00 H new ATOM 0 HA GLN A 27 5.320 -7.784 -3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.814 -9.404 -2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.908 -8.239 -3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.521 -9.580 -4.927 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.793 -10.625 -3.547 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.407 -9.656 -6.038 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.389 -11.093 -5.897 1.00 0.00 H new ATOM 368 N ARG A 28 3.288 -7.287 -0.483 1.00 0.00 N ATOM 369 CA ARG A 28 2.601 -6.284 0.311 1.00 0.00 C ATOM 370 C ARG A 28 3.599 -5.248 0.820 1.00 0.00 C ATOM 371 O ARG A 28 3.409 -4.065 0.569 1.00 0.00 O ATOM 372 CB ARG A 28 1.792 -6.952 1.434 1.00 0.00 C ATOM 373 CG ARG A 28 0.861 -5.977 2.174 1.00 0.00 C ATOM 374 CD ARG A 28 1.529 -5.224 3.330 1.00 0.00 C ATOM 375 NE ARG A 28 1.970 -6.145 4.383 1.00 0.00 N ATOM 376 CZ ARG A 28 2.769 -5.814 5.410 1.00 0.00 C ATOM 377 NH1 ARG A 28 3.243 -4.566 5.539 1.00 0.00 N ATOM 378 NH2 ARG A 28 3.099 -6.742 6.316 1.00 0.00 N ATOM 0 H ARG A 28 3.236 -8.226 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 28 1.881 -5.749 -0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.197 -7.762 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.480 -7.401 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.472 -5.252 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.007 -6.532 2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.384 -4.662 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.829 -4.500 3.747 1.00 0.00 H new ATOM 0 HE ARG A 28 1.645 -7.110 4.331 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.997 -3.854 4.852 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.849 -4.329 6.325 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.744 -7.694 6.224 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.706 -6.498 7.099 1.00 0.00 H new ATOM 392 N ASN A 29 4.662 -5.665 1.520 1.00 0.00 N ATOM 393 CA ASN A 29 5.661 -4.728 2.030 1.00 0.00 C ATOM 394 C ASN A 29 6.288 -3.910 0.896 1.00 0.00 C ATOM 395 O ASN A 29 6.485 -2.707 1.053 1.00 0.00 O ATOM 396 CB ASN A 29 6.742 -5.458 2.835 1.00 0.00 C ATOM 397 CG ASN A 29 6.248 -5.851 4.225 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.340 -5.065 5.165 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.731 -7.070 4.367 1.00 0.00 N ATOM 0 H ASN A 29 4.849 -6.643 1.744 1.00 0.00 H new ATOM 0 HA ASN A 29 5.150 -4.036 2.699 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.056 -6.351 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.619 -4.818 2.929 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.395 -7.378 5.279 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.671 -7.695 3.563 1.00 0.00 H new ATOM 406 N ALA A 30 6.586 -4.547 -0.244 1.00 0.00 N ATOM 407 CA ALA A 30 7.100 -3.859 -1.422 1.00 0.00 C ATOM 408 C ALA A 30 6.113 -2.796 -1.918 1.00 0.00 C ATOM 409 O ALA A 30 6.515 -1.679 -2.234 1.00 0.00 O ATOM 410 CB ALA A 30 7.414 -4.877 -2.521 1.00 0.00 C ATOM 0 H ALA A 30 6.475 -5.553 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 30 8.021 -3.343 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.798 -4.358 -3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.163 -5.582 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.505 -5.417 -2.787 1.00 0.00 H new ATOM 416 N LYS A 31 4.822 -3.138 -1.976 1.00 0.00 N ATOM 417 CA LYS A 31 3.756 -2.237 -2.389 1.00 0.00 C ATOM 418 C LYS A 31 3.672 -1.036 -1.441 1.00 0.00 C ATOM 419 O LYS A 31 3.671 0.102 -1.905 1.00 0.00 O ATOM 420 CB LYS A 31 2.443 -3.031 -2.488 1.00 0.00 C ATOM 421 CG LYS A 31 1.203 -2.189 -2.807 1.00 0.00 C ATOM 422 CD LYS A 31 1.292 -1.357 -4.093 1.00 0.00 C ATOM 423 CE LYS A 31 1.633 -2.182 -5.336 1.00 0.00 C ATOM 424 NZ LYS A 31 0.693 -3.298 -5.540 1.00 0.00 N ATOM 0 H LYS A 31 4.488 -4.070 -1.731 1.00 0.00 H new ATOM 0 HA LYS A 31 3.964 -1.823 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.554 -3.794 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.278 -3.552 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.342 -2.853 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.015 -1.516 -1.970 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.341 -0.850 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.048 -0.583 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.622 -1.535 -6.213 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.645 -2.575 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.901 -3.766 -6.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.794 -3.984 -4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.281 -2.933 -5.554 1.00 0.00 H new ATOM 438 N ILE A 32 3.622 -1.277 -0.124 1.00 0.00 N ATOM 439 CA ILE A 32 3.630 -0.232 0.895 1.00 0.00 C ATOM 440 C ILE A 32 4.818 0.709 0.674 1.00 0.00 C ATOM 441 O ILE A 32 4.632 1.925 0.654 1.00 0.00 O ATOM 442 CB ILE A 32 3.650 -0.853 2.307 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.379 -1.658 2.642 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.890 0.213 3.386 1.00 0.00 C ATOM 445 CD1 ILE A 32 1.092 -0.837 2.723 1.00 0.00 C ATOM 0 H ILE A 32 3.574 -2.219 0.264 1.00 0.00 H new ATOM 0 HA ILE A 32 2.716 0.356 0.810 1.00 0.00 H new ATOM 0 HB ILE A 32 4.483 -1.556 2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.250 -2.433 1.887 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.529 -2.164 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.898 -0.259 4.368 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.849 0.700 3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.093 0.956 3.347 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.256 -1.494 2.963 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.193 -0.079 3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.909 -0.352 1.764 1.00 0.00 H new ATOM 457 N LYS A 33 6.022 0.146 0.499 1.00 0.00 N ATOM 458 CA LYS A 33 7.245 0.897 0.248 1.00 0.00 C ATOM 459 C LYS A 33 7.087 1.809 -0.975 1.00 0.00 C ATOM 460 O LYS A 33 7.428 2.988 -0.909 1.00 0.00 O ATOM 461 CB LYS A 33 8.427 -0.071 0.106 1.00 0.00 C ATOM 462 CG LYS A 33 9.766 0.672 0.034 1.00 0.00 C ATOM 463 CD LYS A 33 10.922 -0.329 -0.056 1.00 0.00 C ATOM 464 CE LYS A 33 12.263 0.405 -0.136 1.00 0.00 C ATOM 465 NZ LYS A 33 13.387 -0.542 -0.223 1.00 0.00 N ATOM 0 H LYS A 33 6.168 -0.863 0.530 1.00 0.00 H new ATOM 0 HA LYS A 33 7.449 1.550 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.438 -0.758 0.952 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.297 -0.674 -0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.778 1.332 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.889 1.302 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.911 -0.985 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.795 -0.962 -0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.269 1.061 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.386 1.039 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.282 -0.015 -0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.394 -1.151 0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.281 -1.130 -1.074 1.00 0.00 H new ATOM 479 N SER A 34 6.560 1.272 -2.083 1.00 0.00 N ATOM 480 CA SER A 34 6.320 2.028 -3.305 1.00 0.00 C ATOM 481 C SER A 34 5.340 3.185 -3.082 1.00 0.00 C ATOM 482 O SER A 34 5.550 4.271 -3.613 1.00 0.00 O ATOM 483 CB SER A 34 5.816 1.095 -4.410 1.00 0.00 C ATOM 484 OG SER A 34 6.756 0.068 -4.644 1.00 0.00 O ATOM 0 H SER A 34 6.288 0.291 -2.150 1.00 0.00 H new ATOM 0 HA SER A 34 7.268 2.468 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.858 0.663 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.649 1.661 -5.326 1.00 0.00 H new ATOM 0 HG SER A 34 6.736 -0.569 -3.900 1.00 0.00 H new ATOM 490 N ILE A 35 4.271 2.959 -2.307 1.00 0.00 N ATOM 491 CA ILE A 35 3.235 3.956 -2.058 1.00 0.00 C ATOM 492 C ILE A 35 3.795 5.116 -1.225 1.00 0.00 C ATOM 493 O ILE A 35 3.615 6.275 -1.596 1.00 0.00 O ATOM 494 CB ILE A 35 2.005 3.287 -1.414 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.353 2.299 -2.399 1.00 0.00 C ATOM 496 CG2 ILE A 35 0.952 4.329 -1.005 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.528 1.233 -1.676 1.00 0.00 C ATOM 0 H ILE A 35 4.105 2.071 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 35 2.904 4.388 -3.003 1.00 0.00 H new ATOM 0 HB ILE A 35 2.353 2.759 -0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.713 2.846 -3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.128 1.816 -2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.097 3.825 -0.554 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.386 5.022 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.624 4.880 -1.886 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.086 0.557 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.173 0.668 -1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.264 1.714 -1.101 1.00 0.00 H new ATOM 509 N ARG A 36 4.478 4.823 -0.110 1.00 0.00 N ATOM 510 CA ARG A 36 5.060 5.872 0.722 1.00 0.00 C ATOM 511 C ARG A 36 6.170 6.621 -0.009 1.00 0.00 C ATOM 512 O ARG A 36 6.299 7.830 0.155 1.00 0.00 O ATOM 513 CB ARG A 36 5.532 5.335 2.075 1.00 0.00 C ATOM 514 CG ARG A 36 6.699 4.350 1.987 1.00 0.00 C ATOM 515 CD ARG A 36 7.085 3.857 3.382 1.00 0.00 C ATOM 516 NE ARG A 36 5.972 3.150 4.027 1.00 0.00 N ATOM 517 CZ ARG A 36 5.925 2.824 5.329 1.00 0.00 C ATOM 518 NH1 ARG A 36 6.963 3.080 6.138 1.00 0.00 N ATOM 519 NH2 ARG A 36 4.828 2.238 5.826 1.00 0.00 N ATOM 0 H ARG A 36 4.637 3.875 0.230 1.00 0.00 H new ATOM 0 HA ARG A 36 4.267 6.591 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.827 6.175 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.694 4.845 2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.422 3.503 1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.555 4.832 1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.947 3.193 3.310 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.386 4.704 3.998 1.00 0.00 H new ATOM 0 HE ARG A 36 5.177 2.887 3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.801 3.527 5.766 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.915 2.827 7.125 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.034 2.042 5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.786 1.988 6.814 1.00 0.00 H new ATOM 533 N ASP A 37 6.957 5.909 -0.822 1.00 0.00 N ATOM 534 CA ASP A 37 7.955 6.514 -1.693 1.00 0.00 C ATOM 535 C ASP A 37 7.293 7.481 -2.682 1.00 0.00 C ATOM 536 O ASP A 37 7.777 8.596 -2.863 1.00 0.00 O ATOM 537 CB ASP A 37 8.739 5.415 -2.421 1.00 0.00 C ATOM 538 CG ASP A 37 9.779 6.000 -3.373 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.851 6.398 -2.869 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.482 6.041 -4.587 1.00 0.00 O ATOM 0 H ASP A 37 6.915 4.892 -0.891 1.00 0.00 H new ATOM 0 HA ASP A 37 8.655 7.093 -1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.234 4.776 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.048 4.784 -2.980 1.00 0.00 H new ATOM 545 N ASP A 38 6.191 7.053 -3.312 1.00 0.00 N ATOM 546 CA ASP A 38 5.462 7.822 -4.312 1.00 0.00 C ATOM 547 C ASP A 38 4.986 9.165 -3.753 1.00 0.00 C ATOM 548 O ASP A 38 5.326 10.208 -4.308 1.00 0.00 O ATOM 549 CB ASP A 38 4.297 6.987 -4.862 1.00 0.00 C ATOM 550 CG ASP A 38 3.427 7.784 -5.829 1.00 0.00 C ATOM 551 OD1 ASP A 38 3.924 8.068 -6.941 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.281 8.094 -5.439 1.00 0.00 O ATOM 0 H ASP A 38 5.777 6.139 -3.131 1.00 0.00 H new ATOM 0 HA ASP A 38 6.138 8.053 -5.135 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.691 6.107 -5.370 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.685 6.630 -4.034 1.00 0.00 H new ATOM 557 N CYS A 39 4.206 9.150 -2.664 1.00 0.00 N ATOM 558 CA CYS A 39 3.715 10.380 -2.048 1.00 0.00 C ATOM 559 C CYS A 39 4.833 11.144 -1.334 1.00 0.00 C ATOM 560 O CYS A 39 4.831 12.372 -1.323 1.00 0.00 O ATOM 561 CB CYS A 39 2.557 10.090 -1.091 1.00 0.00 C ATOM 562 SG CYS A 39 0.994 9.727 -1.929 1.00 0.00 S ATOM 0 H CYS A 39 3.904 8.296 -2.194 1.00 0.00 H new ATOM 0 HA CYS A 39 3.344 11.018 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.824 9.244 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.416 10.949 -0.434 1.00 0.00 H new