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 24 ASN : amide:sc= 0.938 K(o=1.5,f=-3.3!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.589 K(o=1.5,f=-3.3) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0564 X(o=-0.056,f=-0.14) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 1.25 K(o=1.3,f=-4.4!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 29 ASN : amide:sc= -0.072 K(o=-0.072,f=-0.74) USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0136) USER MOD Single : A 33 LYS NZ :NH3+ -104:sc= -0.0732 (180deg=-1.02) USER MOD Single : A 34 SER OG : rot 3:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.071 9.643 -1.051 1.00 0.00 N ATOM 55 CA GLN A 9 -4.696 8.635 -2.037 1.00 0.00 C ATOM 56 C GLN A 9 -3.715 7.630 -1.435 1.00 0.00 C ATOM 57 O GLN A 9 -3.826 6.431 -1.677 1.00 0.00 O ATOM 58 CB GLN A 9 -4.078 9.295 -3.276 1.00 0.00 C ATOM 59 CG GLN A 9 -5.072 10.219 -3.988 1.00 0.00 C ATOM 60 CD GLN A 9 -4.449 10.856 -5.225 1.00 0.00 C ATOM 61 OE1 GLN A 9 -4.195 12.058 -5.247 1.00 0.00 O ATOM 62 NE2 GLN A 9 -4.201 10.053 -6.262 1.00 0.00 N ATOM 0 HA GLN A 9 -5.599 8.104 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.198 9.867 -2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.740 8.523 -3.968 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.957 9.652 -4.275 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.402 10.999 -3.302 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.427 9.060 -6.204 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.786 10.432 -7.113 1.00 0.00 H new ATOM 71 N CYS A 10 -2.750 8.120 -0.653 1.00 0.00 N ATOM 72 CA CYS A 10 -1.739 7.291 -0.016 1.00 0.00 C ATOM 73 C CYS A 10 -2.399 6.356 0.995 1.00 0.00 C ATOM 74 O CYS A 10 -2.149 5.154 0.965 1.00 0.00 O ATOM 75 CB CYS A 10 -0.672 8.179 0.630 1.00 0.00 C ATOM 76 SG CYS A 10 0.019 9.401 -0.514 1.00 0.00 S ATOM 0 H CYS A 10 -2.653 9.114 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.242 6.670 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.107 8.696 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.133 7.551 1.012 1.00 0.00 H new ATOM 81 N GLN A 11 -3.258 6.903 1.868 1.00 0.00 N ATOM 82 CA GLN A 11 -3.972 6.123 2.871 1.00 0.00 C ATOM 83 C GLN A 11 -4.873 5.071 2.217 1.00 0.00 C ATOM 84 O GLN A 11 -4.890 3.922 2.653 1.00 0.00 O ATOM 85 CB GLN A 11 -4.778 7.025 3.819 1.00 0.00 C ATOM 86 CG GLN A 11 -3.987 8.189 4.436 1.00 0.00 C ATOM 87 CD GLN A 11 -2.557 7.824 4.828 1.00 0.00 C ATOM 88 OE1 GLN A 11 -1.603 8.301 4.216 1.00 0.00 O ATOM 89 NE2 GLN A 11 -2.403 6.981 5.851 1.00 0.00 N ATOM 0 H GLN A 11 -3.472 7.900 1.893 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.225 5.601 3.469 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.629 7.433 3.273 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.181 6.412 4.625 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.959 9.014 3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.516 8.547 5.319 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.221 6.608 6.332 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.467 6.710 6.152 1.00 0.00 H new ATOM 98 N ARG A 12 -5.607 5.466 1.170 1.00 0.00 N ATOM 99 CA ARG A 12 -6.467 4.594 0.381 1.00 0.00 C ATOM 100 C ARG A 12 -5.674 3.402 -0.158 1.00 0.00 C ATOM 101 O ARG A 12 -6.092 2.258 0.006 1.00 0.00 O ATOM 102 CB ARG A 12 -7.074 5.421 -0.759 1.00 0.00 C ATOM 103 CG ARG A 12 -8.068 4.659 -1.645 1.00 0.00 C ATOM 104 CD ARG A 12 -8.291 5.434 -2.949 1.00 0.00 C ATOM 105 NE ARG A 12 -8.635 6.840 -2.691 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.482 7.853 -3.561 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.046 7.633 -4.810 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.771 9.102 -3.173 1.00 0.00 N ATOM 0 H ARG A 12 -5.615 6.432 0.843 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.267 4.192 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.579 6.287 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.266 5.799 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.686 3.662 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.014 4.530 -1.120 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.390 5.386 -3.560 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.090 4.962 -3.521 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.022 7.066 -1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.825 6.685 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.936 8.414 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.104 9.277 -2.225 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.658 9.878 -3.826 1.00 0.00 H new ATOM 122 N ARG A 13 -4.531 3.671 -0.800 1.00 0.00 N ATOM 123 CA ARG A 13 -3.688 2.640 -1.384 1.00 0.00 C ATOM 124 C ARG A 13 -3.068 1.737 -0.309 1.00 0.00 C ATOM 125 O ARG A 13 -2.986 0.530 -0.524 1.00 0.00 O ATOM 126 CB ARG A 13 -2.620 3.275 -2.278 1.00 0.00 C ATOM 127 CG ARG A 13 -3.217 3.838 -3.574 1.00 0.00 C ATOM 128 CD ARG A 13 -2.147 4.588 -4.373 1.00 0.00 C ATOM 129 NE ARG A 13 -1.758 5.829 -3.693 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.799 6.671 -4.109 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.006 6.361 -5.145 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.630 7.839 -3.480 1.00 0.00 N ATOM 0 H ARG A 13 -4.170 4.617 -0.926 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.313 1.998 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.119 4.074 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.862 2.531 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.627 3.027 -4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.043 4.510 -3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.272 3.951 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.526 4.818 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.256 6.071 -2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.126 5.472 -5.631 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.717 7.014 -5.447 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.227 8.084 -2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.096 8.485 -3.790 1.00 0.00 H new ATOM 146 N PHE A 14 -2.646 2.292 0.839 1.00 0.00 N ATOM 147 CA PHE A 14 -2.153 1.493 1.959 1.00 0.00 C ATOM 148 C PHE A 14 -3.229 0.506 2.411 1.00 0.00 C ATOM 149 O PHE A 14 -2.986 -0.697 2.432 1.00 0.00 O ATOM 150 CB PHE A 14 -1.726 2.369 3.150 1.00 0.00 C ATOM 151 CG PHE A 14 -0.614 3.380 2.934 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.466 3.114 2.069 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.598 4.553 3.715 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.510 4.045 1.945 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.421 5.505 3.550 1.00 0.00 C ATOM 156 CZ PHE A 14 1.471 5.256 2.653 1.00 0.00 C ATOM 0 H PHE A 14 -2.639 3.297 1.010 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.274 0.952 1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.606 2.911 3.497 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.420 1.705 3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.491 2.195 1.502 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.375 4.721 4.446 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.349 3.828 1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.397 6.427 4.112 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.246 5.994 2.508 1.00 0.00 H new ATOM 166 N TYR A 15 -4.411 1.027 2.763 1.00 0.00 N ATOM 167 CA TYR A 15 -5.569 0.264 3.208 1.00 0.00 C ATOM 168 C TYR A 15 -5.895 -0.854 2.216 1.00 0.00 C ATOM 169 O TYR A 15 -6.033 -2.011 2.610 1.00 0.00 O ATOM 170 CB TYR A 15 -6.741 1.239 3.382 1.00 0.00 C ATOM 171 CG TYR A 15 -8.057 0.619 3.806 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.362 0.479 5.173 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.029 0.299 2.839 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.637 0.040 5.571 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.296 -0.160 3.236 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.600 -0.292 4.602 1.00 0.00 C ATOM 177 OH TYR A 15 -11.829 -0.743 4.984 1.00 0.00 O ATOM 0 H TYR A 15 -4.587 2.031 2.743 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.363 -0.222 4.162 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.459 1.988 4.122 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.895 1.764 2.439 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.615 0.709 5.918 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.800 0.407 1.789 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.877 -0.042 6.621 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.037 -0.412 2.491 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.372 -0.925 4.189 1.00 0.00 H new ATOM 187 N GLU A 16 -5.998 -0.503 0.928 1.00 0.00 N ATOM 188 CA GLU A 16 -6.274 -1.443 -0.145 1.00 0.00 C ATOM 189 C GLU A 16 -5.241 -2.570 -0.154 1.00 0.00 C ATOM 190 O GLU A 16 -5.618 -3.735 -0.090 1.00 0.00 O ATOM 191 CB GLU A 16 -6.319 -0.693 -1.485 1.00 0.00 C ATOM 192 CG GLU A 16 -6.629 -1.611 -2.675 1.00 0.00 C ATOM 193 CD GLU A 16 -7.963 -2.336 -2.511 1.00 0.00 C ATOM 194 OE1 GLU A 16 -9.000 -1.645 -2.602 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.921 -3.567 -2.294 1.00 0.00 O ATOM 0 H GLU A 16 -5.889 0.459 0.606 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.247 -1.906 0.017 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.074 0.091 -1.431 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.361 -0.201 -1.652 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.648 -1.021 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.830 -2.344 -2.784 1.00 0.00 H new ATOM 202 N ALA A 17 -3.948 -2.228 -0.225 1.00 0.00 N ATOM 203 CA ALA A 17 -2.851 -3.189 -0.260 1.00 0.00 C ATOM 204 C ALA A 17 -2.863 -4.123 0.955 1.00 0.00 C ATOM 205 O ALA A 17 -2.597 -5.315 0.815 1.00 0.00 O ATOM 206 CB ALA A 17 -1.520 -2.440 -0.357 1.00 0.00 C ATOM 0 H ALA A 17 -3.635 -1.258 -0.260 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.979 -3.819 -1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.700 -3.157 -0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.506 -1.839 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.405 -1.789 0.510 1.00 0.00 H new ATOM 212 N LEU A 18 -3.176 -3.577 2.138 1.00 0.00 N ATOM 213 CA LEU A 18 -3.252 -4.308 3.398 1.00 0.00 C ATOM 214 C LEU A 18 -4.240 -5.474 3.283 1.00 0.00 C ATOM 215 O LEU A 18 -3.929 -6.596 3.676 1.00 0.00 O ATOM 216 CB LEU A 18 -3.660 -3.334 4.519 1.00 0.00 C ATOM 217 CG LEU A 18 -3.093 -3.668 5.908 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.504 -2.557 6.881 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.573 -5.019 6.446 1.00 0.00 C ATOM 0 H LEU A 18 -3.389 -2.585 2.241 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.277 -4.732 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.337 -2.330 4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.748 -3.312 4.583 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.009 -3.736 5.814 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.110 -2.778 7.873 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.104 -1.604 6.535 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.591 -2.498 6.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.137 -5.195 7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.660 -5.013 6.527 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.264 -5.812 5.765 1.00 0.00 H new ATOM 231 N HIS A 19 -5.433 -5.205 2.742 1.00 0.00 N ATOM 232 CA HIS A 19 -6.538 -6.157 2.716 1.00 0.00 C ATOM 233 C HIS A 19 -6.506 -7.035 1.463 1.00 0.00 C ATOM 234 O HIS A 19 -6.943 -8.183 1.512 1.00 0.00 O ATOM 235 CB HIS A 19 -7.859 -5.388 2.820 1.00 0.00 C ATOM 236 CG HIS A 19 -7.911 -4.454 4.003 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.381 -4.780 5.244 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.376 -3.169 4.136 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.530 -3.705 6.036 1.00 0.00 C ATOM 240 NE2 HIS A 19 -8.133 -2.690 5.419 1.00 0.00 N ATOM 0 H HIS A 19 -5.656 -4.310 2.307 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.441 -6.831 3.567 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -8.011 -4.815 1.906 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.682 -6.100 2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.863 -2.608 3.353 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.197 -3.668 7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.364 -1.772 5.800 1.00 0.00 H new ATOM 248 N ASP A 20 -5.991 -6.501 0.349 1.00 0.00 N ATOM 249 CA ASP A 20 -5.853 -7.203 -0.917 1.00 0.00 C ATOM 250 C ASP A 20 -4.996 -8.456 -0.721 1.00 0.00 C ATOM 251 O ASP A 20 -3.861 -8.330 -0.263 1.00 0.00 O ATOM 252 CB ASP A 20 -5.183 -6.264 -1.933 1.00 0.00 C ATOM 253 CG ASP A 20 -4.918 -6.940 -3.276 1.00 0.00 C ATOM 254 OD1 ASP A 20 -5.903 -7.429 -3.870 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.738 -6.950 -3.689 1.00 0.00 O ATOM 0 H ASP A 20 -5.651 -5.540 0.310 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.834 -7.503 -1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.818 -5.392 -2.089 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.241 -5.903 -1.521 1.00 0.00 H new ATOM 260 N PRO A 21 -5.492 -9.657 -1.072 1.00 0.00 N ATOM 261 CA PRO A 21 -4.688 -10.861 -1.110 1.00 0.00 C ATOM 262 C PRO A 21 -3.911 -10.814 -2.433 1.00 0.00 C ATOM 263 O PRO A 21 -3.396 -9.755 -2.783 1.00 0.00 O ATOM 264 CB PRO A 21 -5.717 -11.989 -0.990 1.00 0.00 C ATOM 265 CG PRO A 21 -6.870 -11.459 -1.838 1.00 0.00 C ATOM 266 CD PRO A 21 -6.831 -9.954 -1.561 1.00 0.00 C ATOM 0 HA PRO A 21 -3.942 -10.991 -0.326 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.332 -12.935 -1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.016 -12.160 0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.728 -11.679 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.823 -11.900 -1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.048 -9.387 -2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.584 -9.676 -0.823 1.00 0.00 H new ATOM 274 N ASN A 22 -3.831 -11.928 -3.171 1.00 0.00 N ATOM 275 CA ASN A 22 -3.099 -12.080 -4.433 1.00 0.00 C ATOM 276 C ASN A 22 -1.578 -12.051 -4.234 1.00 0.00 C ATOM 277 O ASN A 22 -0.879 -12.957 -4.683 1.00 0.00 O ATOM 278 CB ASN A 22 -3.557 -11.064 -5.493 1.00 0.00 C ATOM 279 CG ASN A 22 -5.074 -11.072 -5.674 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.762 -10.160 -5.223 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.601 -12.106 -6.332 1.00 0.00 N ATOM 0 H ASN A 22 -4.298 -12.790 -2.890 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.345 -13.071 -4.814 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.232 -10.065 -5.202 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.077 -11.291 -6.445 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.609 -12.159 -6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.995 -12.844 -6.691 1.00 0.00 H new ATOM 288 N LEU A 23 -1.074 -11.018 -3.552 1.00 0.00 N ATOM 289 CA LEU A 23 0.321 -10.807 -3.223 1.00 0.00 C ATOM 290 C LEU A 23 0.614 -11.489 -1.888 1.00 0.00 C ATOM 291 O LEU A 23 -0.272 -11.611 -1.042 1.00 0.00 O ATOM 292 CB LEU A 23 0.579 -9.298 -3.069 1.00 0.00 C ATOM 293 CG LEU A 23 0.072 -8.428 -4.232 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.381 -6.957 -3.929 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.704 -8.829 -5.569 1.00 0.00 C ATOM 0 H LEU A 23 -1.670 -10.270 -3.199 1.00 0.00 H new ATOM 0 HA LEU A 23 0.956 -11.216 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.107 -8.957 -2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.651 -9.138 -2.956 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.004 -8.579 -4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.024 -6.334 -4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.119 -6.663 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.457 -6.827 -3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.317 -8.188 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.786 -8.717 -5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.459 -9.868 -5.790 1.00 0.00 H new ATOM 307 N ASN A 24 1.867 -11.913 -1.697 1.00 0.00 N ATOM 308 CA ASN A 24 2.348 -12.438 -0.426 1.00 0.00 C ATOM 309 C ASN A 24 2.891 -11.285 0.420 1.00 0.00 C ATOM 310 O ASN A 24 2.785 -10.122 0.035 1.00 0.00 O ATOM 311 CB ASN A 24 3.408 -13.522 -0.667 1.00 0.00 C ATOM 312 CG ASN A 24 4.668 -12.954 -1.312 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.583 -12.511 -0.622 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.710 -12.968 -2.643 1.00 0.00 N ATOM 0 H ASN A 24 2.577 -11.899 -2.429 1.00 0.00 H new ATOM 0 HA ASN A 24 1.528 -12.905 0.120 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.667 -13.993 0.281 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.992 -14.300 -1.307 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.527 -12.600 -3.131 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.926 -13.346 -3.174 1.00 0.00 H new ATOM 321 N GLU A 25 3.474 -11.613 1.577 1.00 0.00 N ATOM 322 CA GLU A 25 3.967 -10.639 2.540 1.00 0.00 C ATOM 323 C GLU A 25 5.014 -9.709 1.920 1.00 0.00 C ATOM 324 O GLU A 25 4.937 -8.498 2.108 1.00 0.00 O ATOM 325 CB GLU A 25 4.523 -11.377 3.766 1.00 0.00 C ATOM 326 CG GLU A 25 4.956 -10.403 4.869 1.00 0.00 C ATOM 327 CD GLU A 25 5.432 -11.153 6.109 1.00 0.00 C ATOM 328 OE1 GLU A 25 4.567 -11.454 6.960 1.00 0.00 O ATOM 329 OE2 GLU A 25 6.653 -11.414 6.183 1.00 0.00 O ATOM 0 H GLU A 25 3.616 -12.580 1.870 1.00 0.00 H new ATOM 0 HA GLU A 25 3.139 -10.004 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.764 -12.055 4.157 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.374 -11.989 3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.756 -9.762 4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.122 -9.752 5.132 1.00 0.00 H new ATOM 336 N GLU A 26 5.988 -10.263 1.187 1.00 0.00 N ATOM 337 CA GLU A 26 7.078 -9.488 0.612 1.00 0.00 C ATOM 338 C GLU A 26 6.553 -8.498 -0.429 1.00 0.00 C ATOM 339 O GLU A 26 6.901 -7.322 -0.389 1.00 0.00 O ATOM 340 CB GLU A 26 8.133 -10.433 0.017 1.00 0.00 C ATOM 341 CG GLU A 26 9.365 -9.686 -0.514 1.00 0.00 C ATOM 342 CD GLU A 26 10.062 -8.874 0.576 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.715 -9.512 1.430 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.927 -7.632 0.537 1.00 0.00 O ATOM 0 H GLU A 26 6.036 -11.261 0.980 1.00 0.00 H new ATOM 0 HA GLU A 26 7.552 -8.903 1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.446 -11.147 0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.684 -11.008 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.069 -10.403 -0.936 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.064 -9.021 -1.323 1.00 0.00 H new ATOM 351 N GLN A 27 5.716 -8.971 -1.358 1.00 0.00 N ATOM 352 CA GLN A 27 5.147 -8.143 -2.415 1.00 0.00 C ATOM 353 C GLN A 27 4.172 -7.103 -1.851 1.00 0.00 C ATOM 354 O GLN A 27 4.117 -5.985 -2.359 1.00 0.00 O ATOM 355 CB GLN A 27 4.502 -9.033 -3.486 1.00 0.00 C ATOM 356 CG GLN A 27 5.505 -9.477 -4.562 1.00 0.00 C ATOM 357 CD GLN A 27 6.767 -10.130 -3.998 1.00 0.00 C ATOM 358 OE1 GLN A 27 6.782 -11.326 -3.721 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.838 -9.352 -3.832 1.00 0.00 N ATOM 0 H GLN A 27 5.415 -9.945 -1.394 1.00 0.00 H new ATOM 0 HA GLN A 27 5.949 -7.578 -2.890 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.070 -9.914 -3.011 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.682 -8.492 -3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.014 -10.179 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.791 -8.611 -5.158 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.791 -8.362 -4.072 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.704 -9.747 -3.465 1.00 0.00 H new ATOM 368 N ARG A 28 3.423 -7.447 -0.797 1.00 0.00 N ATOM 369 CA ARG A 28 2.588 -6.495 -0.076 1.00 0.00 C ATOM 370 C ARG A 28 3.463 -5.389 0.518 1.00 0.00 C ATOM 371 O ARG A 28 3.190 -4.211 0.308 1.00 0.00 O ATOM 372 CB ARG A 28 1.778 -7.226 1.002 1.00 0.00 C ATOM 373 CG ARG A 28 0.894 -6.264 1.808 1.00 0.00 C ATOM 374 CD ARG A 28 0.063 -7.029 2.841 1.00 0.00 C ATOM 375 NE ARG A 28 -0.954 -7.867 2.197 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.778 -8.704 2.848 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.671 -8.880 4.172 1.00 0.00 N ATOM 378 NH2 ARG A 28 -2.722 -9.367 2.167 1.00 0.00 N ATOM 0 H ARG A 28 3.383 -8.396 -0.424 1.00 0.00 H new ATOM 0 HA ARG A 28 1.880 -6.028 -0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.153 -7.986 0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.458 -7.745 1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.517 -5.525 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.233 -5.719 1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.719 -7.653 3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.420 -6.323 3.516 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.042 -7.810 1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.957 -8.375 4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.303 -9.519 4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.812 -9.235 1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.351 -10.004 2.656 1.00 0.00 H new ATOM 392 N ASN A 29 4.520 -5.760 1.247 1.00 0.00 N ATOM 393 CA ASN A 29 5.447 -4.806 1.844 1.00 0.00 C ATOM 394 C ASN A 29 6.112 -3.938 0.772 1.00 0.00 C ATOM 395 O ASN A 29 6.327 -2.751 1.002 1.00 0.00 O ATOM 396 CB ASN A 29 6.511 -5.537 2.677 1.00 0.00 C ATOM 397 CG ASN A 29 5.939 -6.275 3.888 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.776 -6.106 4.249 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.767 -7.104 4.526 1.00 0.00 N ATOM 0 H ASN A 29 4.754 -6.734 1.438 1.00 0.00 H new ATOM 0 HA ASN A 29 4.877 -4.152 2.503 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.032 -6.251 2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.252 -4.815 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.441 -7.622 5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.726 -7.219 4.198 1.00 0.00 H new ATOM 406 N ALA A 30 6.427 -4.513 -0.395 1.00 0.00 N ATOM 407 CA ALA A 30 6.979 -3.781 -1.526 1.00 0.00 C ATOM 408 C ALA A 30 5.983 -2.738 -2.042 1.00 0.00 C ATOM 409 O ALA A 30 6.379 -1.610 -2.324 1.00 0.00 O ATOM 410 CB ALA A 30 7.392 -4.751 -2.635 1.00 0.00 C ATOM 0 H ALA A 30 6.302 -5.509 -0.576 1.00 0.00 H new ATOM 0 HA ALA A 30 7.869 -3.247 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.803 -4.190 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.147 -5.439 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.521 -5.316 -2.968 1.00 0.00 H new ATOM 416 N LYS A 31 4.699 -3.107 -2.154 1.00 0.00 N ATOM 417 CA LYS A 31 3.633 -2.197 -2.556 1.00 0.00 C ATOM 418 C LYS A 31 3.539 -1.024 -1.575 1.00 0.00 C ATOM 419 O LYS A 31 3.570 0.131 -1.999 1.00 0.00 O ATOM 420 CB LYS A 31 2.312 -2.972 -2.691 1.00 0.00 C ATOM 421 CG LYS A 31 1.089 -2.099 -3.007 1.00 0.00 C ATOM 422 CD LYS A 31 1.217 -1.234 -4.270 1.00 0.00 C ATOM 423 CE LYS A 31 1.550 -2.028 -5.536 1.00 0.00 C ATOM 424 NZ LYS A 31 0.565 -3.090 -5.801 1.00 0.00 N ATOM 0 H LYS A 31 4.375 -4.056 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 31 3.857 -1.769 -3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.422 -3.718 -3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.126 -3.512 -1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.218 -2.746 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.898 -1.446 -2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.282 -0.696 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.992 -0.485 -4.108 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.589 -1.350 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.541 -2.471 -5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.792 -3.557 -6.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.593 -3.789 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.387 -2.675 -5.856 1.00 0.00 H new ATOM 438 N ILE A 32 3.443 -1.313 -0.270 1.00 0.00 N ATOM 439 CA ILE A 32 3.435 -0.293 0.774 1.00 0.00 C ATOM 440 C ILE A 32 4.648 0.628 0.615 1.00 0.00 C ATOM 441 O ILE A 32 4.491 1.844 0.586 1.00 0.00 O ATOM 442 CB ILE A 32 3.394 -0.944 2.173 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.116 -1.767 2.429 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.577 0.108 3.279 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.821 -0.952 2.453 1.00 0.00 C ATOM 0 H ILE A 32 3.369 -2.266 0.087 1.00 0.00 H new ATOM 0 HA ILE A 32 2.535 0.313 0.672 1.00 0.00 H new ATOM 0 HB ILE A 32 4.230 -1.643 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.033 -2.532 1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.220 -2.286 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.544 -0.379 4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.540 0.604 3.154 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.778 0.846 3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.023 -1.616 2.639 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.876 -0.204 3.244 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.686 -0.454 1.493 1.00 0.00 H new ATOM 457 N LYS A 33 5.847 0.047 0.503 1.00 0.00 N ATOM 458 CA LYS A 33 7.107 0.769 0.387 1.00 0.00 C ATOM 459 C LYS A 33 7.106 1.718 -0.815 1.00 0.00 C ATOM 460 O LYS A 33 7.511 2.871 -0.677 1.00 0.00 O ATOM 461 CB LYS A 33 8.253 -0.248 0.327 1.00 0.00 C ATOM 462 CG LYS A 33 9.636 0.404 0.408 1.00 0.00 C ATOM 463 CD LYS A 33 10.779 -0.598 0.181 1.00 0.00 C ATOM 464 CE LYS A 33 10.819 -1.753 1.193 1.00 0.00 C ATOM 465 NZ LYS A 33 9.964 -2.887 0.794 1.00 0.00 N ATOM 0 H LYS A 33 5.965 -0.966 0.491 1.00 0.00 H new ATOM 0 HA LYS A 33 7.246 1.403 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.144 -0.959 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.179 -0.816 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.702 1.199 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.756 0.871 1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.688 -1.013 -0.823 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.728 -0.063 0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.847 -2.099 1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.499 -1.387 2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.095 -2.885 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.716 -2.798 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.477 -3.779 0.947 1.00 0.00 H new ATOM 479 N SER A 34 6.654 1.253 -1.986 1.00 0.00 N ATOM 480 CA SER A 34 6.598 2.073 -3.188 1.00 0.00 C ATOM 481 C SER A 34 5.619 3.241 -3.031 1.00 0.00 C ATOM 482 O SER A 34 5.907 4.337 -3.506 1.00 0.00 O ATOM 483 CB SER A 34 6.283 1.216 -4.421 1.00 0.00 C ATOM 484 OG SER A 34 5.135 0.418 -4.239 1.00 0.00 O ATOM 0 H SER A 34 6.319 0.299 -2.120 1.00 0.00 H new ATOM 0 HA SER A 34 7.584 2.513 -3.340 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.138 1.865 -5.285 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.137 0.575 -4.643 1.00 0.00 H new ATOM 0 HG SER A 34 4.736 0.613 -3.365 1.00 0.00 H new ATOM 490 N ILE A 35 4.478 3.026 -2.363 1.00 0.00 N ATOM 491 CA ILE A 35 3.513 4.090 -2.103 1.00 0.00 C ATOM 492 C ILE A 35 4.116 5.106 -1.122 1.00 0.00 C ATOM 493 O ILE A 35 4.012 6.306 -1.354 1.00 0.00 O ATOM 494 CB ILE A 35 2.175 3.512 -1.607 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.526 2.597 -2.661 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.191 4.651 -1.279 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.592 1.580 -1.998 1.00 0.00 C ATOM 0 H ILE A 35 4.204 2.116 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 35 3.294 4.616 -3.032 1.00 0.00 H new ATOM 0 HB ILE A 35 2.390 2.926 -0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.966 3.199 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.301 2.074 -3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.249 4.229 -0.929 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.615 5.285 -0.501 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.012 5.246 -2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.145 0.944 -2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.161 0.964 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.195 2.107 -1.458 1.00 0.00 H new ATOM 509 N ARG A 36 4.754 4.641 -0.039 1.00 0.00 N ATOM 510 CA ARG A 36 5.436 5.499 0.927 1.00 0.00 C ATOM 511 C ARG A 36 6.520 6.338 0.249 1.00 0.00 C ATOM 512 O ARG A 36 6.667 7.513 0.571 1.00 0.00 O ATOM 513 CB ARG A 36 6.055 4.662 2.056 1.00 0.00 C ATOM 514 CG ARG A 36 5.000 4.065 2.995 1.00 0.00 C ATOM 515 CD ARG A 36 5.637 3.125 4.020 1.00 0.00 C ATOM 516 NE ARG A 36 6.559 3.840 4.907 1.00 0.00 N ATOM 517 CZ ARG A 36 7.345 3.256 5.826 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.326 1.927 6.001 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.157 4.011 6.578 1.00 0.00 N ATOM 0 H ARG A 36 4.809 3.648 0.189 1.00 0.00 H new ATOM 0 HA ARG A 36 4.692 6.172 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.648 3.856 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.738 5.286 2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.474 4.868 3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.257 3.521 2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.856 2.649 4.613 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.173 2.330 3.502 1.00 0.00 H new ATOM 0 HE ARG A 36 6.607 4.855 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.709 1.347 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.928 1.496 6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.176 5.023 6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.757 3.574 7.278 1.00 0.00 H new ATOM 533 N ASP A 37 7.275 5.742 -0.681 1.00 0.00 N ATOM 534 CA ASP A 37 8.305 6.432 -1.443 1.00 0.00 C ATOM 535 C ASP A 37 7.683 7.510 -2.336 1.00 0.00 C ATOM 536 O ASP A 37 8.117 8.659 -2.307 1.00 0.00 O ATOM 537 CB ASP A 37 9.104 5.412 -2.262 1.00 0.00 C ATOM 538 CG ASP A 37 10.207 6.084 -3.073 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.264 6.369 -2.470 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.973 6.305 -4.281 1.00 0.00 O ATOM 0 H ASP A 37 7.182 4.756 -0.923 1.00 0.00 H new ATOM 0 HA ASP A 37 8.988 6.935 -0.758 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.543 4.671 -1.594 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.432 4.877 -2.933 1.00 0.00 H new ATOM 545 N ASP A 38 6.665 7.130 -3.120 1.00 0.00 N ATOM 546 CA ASP A 38 5.920 8.011 -4.012 1.00 0.00 C ATOM 547 C ASP A 38 5.377 9.231 -3.262 1.00 0.00 C ATOM 548 O ASP A 38 5.560 10.364 -3.703 1.00 0.00 O ATOM 549 CB ASP A 38 4.782 7.205 -4.659 1.00 0.00 C ATOM 550 CG ASP A 38 3.817 8.076 -5.460 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.291 8.710 -6.428 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.621 8.092 -5.092 1.00 0.00 O ATOM 0 H ASP A 38 6.331 6.167 -3.147 1.00 0.00 H new ATOM 0 HA ASP A 38 6.586 8.389 -4.788 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.209 6.446 -5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.228 6.679 -3.881 1.00 0.00 H new ATOM 557 N CYS A 39 4.706 8.988 -2.134 1.00 0.00 N ATOM 558 CA CYS A 39 4.051 10.008 -1.331 1.00 0.00 C ATOM 559 C CYS A 39 5.060 10.840 -0.537 1.00 0.00 C ATOM 560 O CYS A 39 4.891 12.048 -0.395 1.00 0.00 O ATOM 561 CB CYS A 39 3.041 9.339 -0.398 1.00 0.00 C ATOM 562 SG CYS A 39 1.692 8.510 -1.276 1.00 0.00 S ATOM 0 H CYS A 39 4.604 8.049 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 39 3.531 10.696 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.560 8.611 0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.622 10.091 0.271 1.00 0.00 H new