USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 269 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 31 ASN : amide:sc= -4.77! C(o=-6.6!,f=-6.9!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -126:sc= -1.78! (180deg=-0.248) USER MOD Set 2.1: A 7 SER OG : rot 132:sc= 1.47 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.684 USER MOD Single : A 1 ALA N :NH3+ -106:sc= 0.145 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.202 F(o=-1.7,f=-0.2) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -1.28 F(o=-2.4!,f=-1.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.527 X(o=-0.53,f=-0.095) USER MOD Single : A 29 TYR OH : rot 120:sc= 0.89 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.369 5.987 2.284 1.00 0.00 N ATOM 2 CA ALA A 1 -11.565 6.862 1.380 1.00 0.00 C ATOM 3 C ALA A 1 -10.129 6.324 1.305 1.00 0.00 C ATOM 4 O ALA A 1 -9.760 5.441 2.056 1.00 0.00 O ATOM 5 CB ALA A 1 -11.538 8.302 1.924 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.013 5.400 1.716 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.731 5.373 2.830 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.923 6.578 2.936 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.017 6.863 0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.949 8.932 1.257 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.556 8.688 1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.090 8.307 2.918 1.00 0.00 H new ATOM 13 N THR A 2 -9.354 6.879 0.409 1.00 0.00 N ATOM 14 CA THR A 2 -7.934 6.438 0.243 1.00 0.00 C ATOM 15 C THR A 2 -6.980 7.527 0.745 1.00 0.00 C ATOM 16 O THR A 2 -7.396 8.629 1.048 1.00 0.00 O ATOM 17 CB THR A 2 -7.688 6.137 -1.250 1.00 0.00 C ATOM 18 OG1 THR A 2 -8.218 7.259 -1.939 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.547 4.949 -1.724 1.00 0.00 C ATOM 0 H THR A 2 -9.646 7.626 -0.221 1.00 0.00 H new ATOM 0 HA THR A 2 -7.749 5.539 0.830 1.00 0.00 H new ATOM 0 HB THR A 2 -6.631 5.929 -1.419 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.095 7.139 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.354 4.759 -2.780 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.294 4.062 -1.143 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.602 5.185 -1.585 1.00 0.00 H new ATOM 27 N CYS A 3 -5.726 7.169 0.821 1.00 0.00 N ATOM 28 CA CYS A 3 -4.650 8.091 1.291 1.00 0.00 C ATOM 29 C CYS A 3 -3.495 8.107 0.287 1.00 0.00 C ATOM 30 O CYS A 3 -3.348 7.185 -0.493 1.00 0.00 O ATOM 31 CB CYS A 3 -4.188 7.582 2.669 1.00 0.00 C ATOM 32 SG CYS A 3 -2.458 7.798 3.153 1.00 0.00 S ATOM 0 H CYS A 3 -5.391 6.240 0.567 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.015 9.115 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.804 8.072 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.412 6.516 2.718 1.00 0.00 H new ATOM 37 N ASP A 4 -2.713 9.156 0.341 1.00 0.00 N ATOM 38 CA ASP A 4 -1.547 9.285 -0.583 1.00 0.00 C ATOM 39 C ASP A 4 -0.314 9.628 0.283 1.00 0.00 C ATOM 40 O ASP A 4 0.200 8.780 0.981 1.00 0.00 O ATOM 41 CB ASP A 4 -1.836 10.408 -1.621 1.00 0.00 C ATOM 42 CG ASP A 4 -0.650 10.563 -2.605 1.00 0.00 C ATOM 43 OD1 ASP A 4 0.104 9.616 -2.773 1.00 0.00 O ATOM 44 OD2 ASP A 4 -0.568 11.653 -3.144 1.00 0.00 O ATOM 0 H ASP A 4 -2.834 9.933 0.990 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.366 8.362 -1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.745 10.173 -2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.012 11.351 -1.104 1.00 0.00 H new ATOM 49 N LEU A 5 0.122 10.859 0.217 1.00 0.00 N ATOM 50 CA LEU A 5 1.300 11.358 0.997 1.00 0.00 C ATOM 51 C LEU A 5 0.616 12.409 1.887 1.00 0.00 C ATOM 52 O LEU A 5 0.904 13.589 1.832 1.00 0.00 O ATOM 53 CB LEU A 5 2.320 11.995 0.017 1.00 0.00 C ATOM 54 CG LEU A 5 2.829 10.950 -1.018 1.00 0.00 C ATOM 55 CD1 LEU A 5 3.604 11.679 -2.136 1.00 0.00 C ATOM 56 CD2 LEU A 5 3.781 9.930 -0.349 1.00 0.00 C ATOM 0 H LEU A 5 -0.309 11.571 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 5 1.862 10.612 1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.855 12.831 -0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.164 12.398 0.577 1.00 0.00 H new ATOM 0 HG LEU A 5 1.967 10.421 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.963 10.951 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.944 12.392 -2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.453 12.209 -1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.123 9.210 -1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.639 10.454 0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.252 9.406 0.447 1.00 0.00 H new ATOM 68 N LEU A 6 -0.288 11.904 2.690 1.00 0.00 N ATOM 69 CA LEU A 6 -1.085 12.752 3.632 1.00 0.00 C ATOM 70 C LEU A 6 -0.777 12.505 5.112 1.00 0.00 C ATOM 71 O LEU A 6 -0.899 13.412 5.913 1.00 0.00 O ATOM 72 CB LEU A 6 -2.575 12.482 3.344 1.00 0.00 C ATOM 73 CG LEU A 6 -2.892 12.725 1.832 1.00 0.00 C ATOM 74 CD1 LEU A 6 -4.348 12.318 1.550 1.00 0.00 C ATOM 75 CD2 LEU A 6 -2.708 14.219 1.471 1.00 0.00 C ATOM 0 H LEU A 6 -0.513 10.910 2.733 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.816 13.794 3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.824 11.456 3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.195 13.133 3.961 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.207 12.128 1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.575 12.485 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.483 11.263 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.019 12.917 2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.933 14.369 0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.383 14.825 2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.678 14.517 1.668 1.00 0.00 H new ATOM 87 N SER A 7 -0.392 11.299 5.440 1.00 0.00 N ATOM 88 CA SER A 7 -0.068 10.954 6.860 1.00 0.00 C ATOM 89 C SER A 7 1.442 11.125 7.075 1.00 0.00 C ATOM 90 O SER A 7 2.121 11.680 6.232 1.00 0.00 O ATOM 91 CB SER A 7 -0.502 9.493 7.109 1.00 0.00 C ATOM 92 OG SER A 7 0.216 8.771 6.118 1.00 0.00 O ATOM 0 H SER A 7 -0.287 10.529 4.779 1.00 0.00 H new ATOM 0 HA SER A 7 -0.593 11.606 7.558 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.245 9.162 8.115 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.579 9.368 6.998 1.00 0.00 H new ATOM 0 HG SER A 7 0.660 8.001 6.531 1.00 0.00 H new ATOM 98 N GLY A 8 1.931 10.645 8.192 1.00 0.00 N ATOM 99 CA GLY A 8 3.395 10.773 8.475 1.00 0.00 C ATOM 100 C GLY A 8 4.127 9.519 7.987 1.00 0.00 C ATOM 101 O GLY A 8 5.254 9.269 8.361 1.00 0.00 O ATOM 0 H GLY A 8 1.386 10.174 8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.795 11.656 7.977 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.558 10.908 9.544 1.00 0.00 H new ATOM 105 N THR A 9 3.441 8.772 7.161 1.00 0.00 N ATOM 106 CA THR A 9 3.983 7.517 6.575 1.00 0.00 C ATOM 107 C THR A 9 3.821 7.631 5.053 1.00 0.00 C ATOM 108 O THR A 9 4.751 7.391 4.307 1.00 0.00 O ATOM 109 CB THR A 9 3.190 6.310 7.155 1.00 0.00 C ATOM 110 OG1 THR A 9 1.816 6.587 6.920 1.00 0.00 O ATOM 111 CG2 THR A 9 3.299 6.263 8.692 1.00 0.00 C ATOM 0 H THR A 9 2.492 8.993 6.860 1.00 0.00 H new ATOM 0 HA THR A 9 5.035 7.364 6.817 1.00 0.00 H new ATOM 0 HB THR A 9 3.568 5.391 6.706 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.270 5.851 7.268 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.736 5.410 9.071 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.346 6.163 8.980 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.893 7.182 9.114 1.00 0.00 H new ATOM 119 N GLY A 10 2.628 7.992 4.638 1.00 0.00 N ATOM 120 CA GLY A 10 2.331 8.145 3.188 1.00 0.00 C ATOM 121 C GLY A 10 1.948 6.786 2.616 1.00 0.00 C ATOM 122 O GLY A 10 1.768 5.835 3.354 1.00 0.00 O ATOM 0 H GLY A 10 1.841 8.188 5.256 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.519 8.857 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.201 8.542 2.665 1.00 0.00 H new ATOM 126 N ILE A 11 1.831 6.738 1.313 1.00 0.00 N ATOM 127 CA ILE A 11 1.472 5.473 0.592 1.00 0.00 C ATOM 128 C ILE A 11 2.343 4.278 1.006 1.00 0.00 C ATOM 129 O ILE A 11 1.998 3.146 0.728 1.00 0.00 O ATOM 130 CB ILE A 11 1.602 5.694 -0.955 1.00 0.00 C ATOM 131 CG1 ILE A 11 2.770 6.649 -1.382 1.00 0.00 C ATOM 132 CG2 ILE A 11 0.307 6.319 -1.464 1.00 0.00 C ATOM 133 CD1 ILE A 11 4.127 6.283 -0.762 1.00 0.00 C ATOM 0 H ILE A 11 1.973 7.542 0.702 1.00 0.00 H new ATOM 0 HA ILE A 11 0.444 5.235 0.865 1.00 0.00 H new ATOM 0 HB ILE A 11 1.811 4.712 -1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.861 6.634 -2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.515 7.670 -1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.379 6.480 -2.540 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.527 5.650 -1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.143 7.274 -0.964 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.885 6.988 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.054 6.327 0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.406 5.274 -1.067 1.00 0.00 H new ATOM 145 N ASN A 12 3.437 4.597 1.658 1.00 0.00 N ATOM 146 CA ASN A 12 4.452 3.622 2.164 1.00 0.00 C ATOM 147 C ASN A 12 4.574 2.381 1.256 1.00 0.00 C ATOM 148 O ASN A 12 4.717 1.252 1.689 1.00 0.00 O ATOM 149 CB ASN A 12 4.019 3.253 3.608 1.00 0.00 C ATOM 150 CG ASN A 12 5.091 2.447 4.362 1.00 0.00 C ATOM 151 OD1 ASN A 12 6.231 2.165 3.795 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 4.901 2.060 5.497 1.00 0.00 N flip ATOM 0 H ASN A 12 3.679 5.565 1.872 1.00 0.00 H new ATOM 0 HA ASN A 12 5.448 4.065 2.160 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.800 4.166 4.162 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.096 2.675 3.569 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.019 2.266 5.965 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.624 1.529 5.982 1.00 0.00 H new ATOM 159 N HIS A 13 4.528 2.656 -0.024 1.00 0.00 N ATOM 160 CA HIS A 13 4.634 1.548 -1.011 1.00 0.00 C ATOM 161 C HIS A 13 6.107 1.165 -1.076 1.00 0.00 C ATOM 162 O HIS A 13 6.960 1.976 -0.777 1.00 0.00 O ATOM 163 CB HIS A 13 4.061 2.057 -2.375 1.00 0.00 C ATOM 164 CG HIS A 13 4.626 3.396 -2.899 1.00 0.00 C ATOM 165 ND1 HIS A 13 5.828 4.079 -2.685 1.00 0.00 N flip ATOM 166 CD2 HIS A 13 3.948 4.149 -3.728 1.00 0.00 C flip ATOM 167 CE1 HIS A 13 5.746 5.168 -3.406 1.00 0.00 C flip ATOM 168 NE2 HIS A 13 4.616 5.219 -4.039 1.00 0.00 N flip ATOM 0 H HIS A 13 4.423 3.590 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 13 4.061 0.662 -0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.242 1.291 -3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.980 2.157 -2.276 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.605 3.789 -2.092 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.964 3.912 -4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.516 5.923 -3.466 1.00 0.00 H new ATOM 177 N SER A 14 6.323 -0.068 -1.457 1.00 0.00 N ATOM 178 CA SER A 14 7.678 -0.717 -1.595 1.00 0.00 C ATOM 179 C SER A 14 7.635 -1.744 -0.449 1.00 0.00 C ATOM 180 O SER A 14 8.030 -2.882 -0.604 1.00 0.00 O ATOM 181 CB SER A 14 8.877 0.264 -1.345 1.00 0.00 C ATOM 182 OG SER A 14 10.035 -0.522 -1.591 1.00 0.00 O ATOM 0 H SER A 14 5.560 -0.701 -1.697 1.00 0.00 H new ATOM 0 HA SER A 14 7.841 -1.109 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.832 1.125 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.868 0.650 -0.326 1.00 0.00 H new ATOM 0 HG SER A 14 10.837 0.025 -1.456 1.00 0.00 H new ATOM 188 N ALA A 15 7.127 -1.277 0.673 1.00 0.00 N ATOM 189 CA ALA A 15 6.997 -2.116 1.901 1.00 0.00 C ATOM 190 C ALA A 15 5.558 -2.648 1.902 1.00 0.00 C ATOM 191 O ALA A 15 5.377 -3.852 1.902 1.00 0.00 O ATOM 192 CB ALA A 15 7.255 -1.241 3.134 1.00 0.00 C ATOM 0 H ALA A 15 6.789 -0.321 0.785 1.00 0.00 H new ATOM 0 HA ALA A 15 7.712 -2.939 1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.162 -1.846 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.260 -0.823 3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.526 -0.431 3.164 1.00 0.00 H new ATOM 198 N CYS A 16 4.582 -1.757 1.901 1.00 0.00 N ATOM 199 CA CYS A 16 3.144 -2.195 1.890 1.00 0.00 C ATOM 200 C CYS A 16 3.039 -3.219 0.743 1.00 0.00 C ATOM 201 O CYS A 16 2.521 -4.309 0.887 1.00 0.00 O ATOM 202 CB CYS A 16 2.176 -1.022 1.575 1.00 0.00 C ATOM 203 SG CYS A 16 2.096 0.500 2.557 1.00 0.00 S ATOM 0 H CYS A 16 4.723 -0.747 1.907 1.00 0.00 H new ATOM 0 HA CYS A 16 2.868 -2.592 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.388 -0.716 0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.171 -1.444 1.580 1.00 0.00 H new ATOM 208 N ALA A 17 3.566 -2.788 -0.379 1.00 0.00 N ATOM 209 CA ALA A 17 3.576 -3.623 -1.615 1.00 0.00 C ATOM 210 C ALA A 17 4.188 -4.985 -1.286 1.00 0.00 C ATOM 211 O ALA A 17 3.474 -5.963 -1.317 1.00 0.00 O ATOM 212 CB ALA A 17 4.399 -2.900 -2.695 1.00 0.00 C ATOM 0 H ALA A 17 3.999 -1.871 -0.488 1.00 0.00 H new ATOM 0 HA ALA A 17 2.563 -3.775 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.414 -3.501 -3.604 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.948 -1.931 -2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.419 -2.755 -2.339 1.00 0.00 H new ATOM 218 N ALA A 18 5.467 -5.021 -0.988 1.00 0.00 N ATOM 219 CA ALA A 18 6.165 -6.308 -0.644 1.00 0.00 C ATOM 220 C ALA A 18 5.228 -7.252 0.125 1.00 0.00 C ATOM 221 O ALA A 18 4.957 -8.357 -0.304 1.00 0.00 O ATOM 222 CB ALA A 18 7.406 -5.989 0.210 1.00 0.00 C ATOM 0 H ALA A 18 6.069 -4.198 -0.968 1.00 0.00 H new ATOM 0 HA ALA A 18 6.464 -6.808 -1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.920 -6.916 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.080 -5.344 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.098 -5.481 1.124 1.00 0.00 H new ATOM 228 N HIS A 19 4.764 -6.759 1.245 1.00 0.00 N ATOM 229 CA HIS A 19 3.832 -7.531 2.127 1.00 0.00 C ATOM 230 C HIS A 19 2.690 -8.169 1.299 1.00 0.00 C ATOM 231 O HIS A 19 2.507 -9.374 1.287 1.00 0.00 O ATOM 232 CB HIS A 19 3.308 -6.534 3.185 1.00 0.00 C ATOM 233 CG HIS A 19 2.286 -7.182 4.119 1.00 0.00 C ATOM 234 ND1 HIS A 19 2.512 -8.232 4.864 1.00 0.00 N ATOM 235 CD2 HIS A 19 0.968 -6.809 4.368 1.00 0.00 C ATOM 236 CE1 HIS A 19 1.450 -8.537 5.548 1.00 0.00 C ATOM 237 NE2 HIS A 19 0.527 -7.674 5.243 1.00 0.00 N ATOM 0 H HIS A 19 4.998 -5.830 1.595 1.00 0.00 H new ATOM 0 HA HIS A 19 4.338 -8.364 2.616 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.144 -6.152 3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.853 -5.679 2.685 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.426 -5.983 3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.352 -9.358 6.243 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.415 -7.672 5.634 1.00 0.00 H new ATOM 246 N CYS A 20 1.955 -7.321 0.622 1.00 0.00 N ATOM 247 CA CYS A 20 0.813 -7.795 -0.225 1.00 0.00 C ATOM 248 C CYS A 20 1.274 -8.797 -1.309 1.00 0.00 C ATOM 249 O CYS A 20 0.663 -9.827 -1.514 1.00 0.00 O ATOM 250 CB CYS A 20 0.161 -6.567 -0.880 1.00 0.00 C ATOM 251 SG CYS A 20 -0.445 -5.265 0.219 1.00 0.00 S ATOM 0 H CYS A 20 2.098 -6.311 0.619 1.00 0.00 H new ATOM 0 HA CYS A 20 0.098 -8.321 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.887 -6.123 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.676 -6.913 -1.487 1.00 0.00 H new ATOM 256 N LEU A 21 2.337 -8.448 -1.984 1.00 0.00 N ATOM 257 CA LEU A 21 2.921 -9.306 -3.065 1.00 0.00 C ATOM 258 C LEU A 21 3.155 -10.728 -2.549 1.00 0.00 C ATOM 259 O LEU A 21 2.677 -11.664 -3.159 1.00 0.00 O ATOM 260 CB LEU A 21 4.249 -8.650 -3.538 1.00 0.00 C ATOM 261 CG LEU A 21 4.027 -7.645 -4.720 1.00 0.00 C ATOM 262 CD1 LEU A 21 3.722 -8.423 -6.019 1.00 0.00 C ATOM 263 CD2 LEU A 21 2.856 -6.660 -4.457 1.00 0.00 C ATOM 0 H LEU A 21 2.843 -7.576 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 21 2.232 -9.379 -3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.712 -8.127 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.945 -9.428 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 21 4.946 -7.066 -4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.569 -7.719 -6.837 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.560 -9.078 -6.256 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.821 -9.022 -5.882 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.748 -5.988 -5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.932 -7.222 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.065 -6.078 -3.559 1.00 0.00 H new ATOM 275 N LEU A 22 3.881 -10.846 -1.459 1.00 0.00 N ATOM 276 CA LEU A 22 4.173 -12.189 -0.850 1.00 0.00 C ATOM 277 C LEU A 22 2.900 -13.045 -0.870 1.00 0.00 C ATOM 278 O LEU A 22 2.897 -14.153 -1.370 1.00 0.00 O ATOM 279 CB LEU A 22 4.652 -12.017 0.616 1.00 0.00 C ATOM 280 CG LEU A 22 6.023 -11.283 0.685 1.00 0.00 C ATOM 281 CD1 LEU A 22 6.358 -10.990 2.163 1.00 0.00 C ATOM 282 CD2 LEU A 22 7.144 -12.171 0.097 1.00 0.00 C ATOM 0 H LEU A 22 4.290 -10.057 -0.958 1.00 0.00 H new ATOM 0 HA LEU A 22 4.957 -12.678 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.908 -11.454 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.737 -12.995 1.089 1.00 0.00 H new ATOM 0 HG LEU A 22 5.957 -10.359 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.317 -10.476 2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.580 -10.360 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.414 -11.928 2.716 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.095 -11.641 0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.210 -13.098 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.918 -12.400 -0.944 1.00 0.00 H new ATOM 294 N ARG A 23 1.856 -12.478 -0.313 1.00 0.00 N ATOM 295 CA ARG A 23 0.533 -13.182 -0.260 1.00 0.00 C ATOM 296 C ARG A 23 0.099 -13.589 -1.682 1.00 0.00 C ATOM 297 O ARG A 23 -0.266 -14.724 -1.921 1.00 0.00 O ATOM 298 CB ARG A 23 -0.514 -12.241 0.356 1.00 0.00 C ATOM 299 CG ARG A 23 -0.127 -11.904 1.813 1.00 0.00 C ATOM 300 CD ARG A 23 -1.225 -11.042 2.467 1.00 0.00 C ATOM 301 NE ARG A 23 -2.544 -11.709 2.233 1.00 0.00 N ATOM 302 CZ ARG A 23 -3.127 -12.363 3.197 1.00 0.00 C ATOM 303 NH1 ARG A 23 -2.680 -13.554 3.482 1.00 0.00 N ATOM 304 NH2 ARG A 23 -4.120 -11.811 3.828 1.00 0.00 N ATOM 0 H ARG A 23 1.863 -11.550 0.111 1.00 0.00 H new ATOM 0 HA ARG A 23 0.622 -14.080 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.583 -11.326 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.497 -12.711 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.012 -12.823 2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.824 -11.371 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.038 -10.934 3.535 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.225 -10.039 2.041 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.988 -11.651 1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.898 -13.945 2.956 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.112 -14.095 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.434 -10.876 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.585 -12.312 4.585 1.00 0.00 H new ATOM 318 N GLY A 24 0.157 -12.625 -2.567 1.00 0.00 N ATOM 319 CA GLY A 24 -0.220 -12.834 -4.004 1.00 0.00 C ATOM 320 C GLY A 24 -1.195 -11.769 -4.525 1.00 0.00 C ATOM 321 O GLY A 24 -2.204 -12.091 -5.123 1.00 0.00 O ATOM 0 H GLY A 24 0.458 -11.675 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.682 -12.825 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.672 -13.820 -4.117 1.00 0.00 H new ATOM 325 N ASN A 25 -0.849 -10.529 -4.283 1.00 0.00 N ATOM 326 CA ASN A 25 -1.688 -9.360 -4.722 1.00 0.00 C ATOM 327 C ASN A 25 -0.814 -8.432 -5.582 1.00 0.00 C ATOM 328 O ASN A 25 0.356 -8.711 -5.761 1.00 0.00 O ATOM 329 CB ASN A 25 -2.184 -8.637 -3.468 1.00 0.00 C ATOM 330 CG ASN A 25 -2.949 -9.636 -2.599 1.00 0.00 C ATOM 331 OD1 ASN A 25 -4.153 -9.769 -2.679 1.00 0.00 O ATOM 332 ND2 ASN A 25 -2.274 -10.371 -1.759 1.00 0.00 N ATOM 0 H ASN A 25 0.002 -10.267 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.546 -9.680 -5.313 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.343 -8.220 -2.914 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.829 -7.803 -3.743 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.758 -11.052 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.262 -10.264 -1.687 1.00 0.00 H new ATOM 339 N ARG A 26 -1.383 -7.365 -6.093 1.00 0.00 N ATOM 340 CA ARG A 26 -0.591 -6.414 -6.942 1.00 0.00 C ATOM 341 C ARG A 26 -0.869 -4.954 -6.536 1.00 0.00 C ATOM 342 O ARG A 26 -0.893 -4.059 -7.361 1.00 0.00 O ATOM 343 CB ARG A 26 -0.953 -6.647 -8.454 1.00 0.00 C ATOM 344 CG ARG A 26 -2.479 -6.573 -8.737 1.00 0.00 C ATOM 345 CD ARG A 26 -3.194 -7.917 -8.457 1.00 0.00 C ATOM 346 NE ARG A 26 -2.610 -8.978 -9.336 1.00 0.00 N ATOM 347 CZ ARG A 26 -1.957 -9.977 -8.802 1.00 0.00 C ATOM 348 NH1 ARG A 26 -2.584 -10.756 -7.965 1.00 0.00 N ATOM 349 NH2 ARG A 26 -0.708 -10.148 -9.130 1.00 0.00 N ATOM 0 H ARG A 26 -2.362 -7.111 -5.959 1.00 0.00 H new ATOM 0 HA ARG A 26 0.472 -6.602 -6.792 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.441 -5.902 -9.062 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.580 -7.623 -8.764 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.923 -5.792 -8.120 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.640 -6.288 -9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.079 -8.192 -7.409 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.263 -7.820 -8.645 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.721 -8.922 -10.348 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.563 -10.580 -7.740 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.095 -11.542 -7.536 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.262 -9.510 -9.789 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.176 -10.920 -8.728 1.00 0.00 H new ATOM 363 N GLY A 27 -1.062 -4.774 -5.254 1.00 0.00 N ATOM 364 CA GLY A 27 -1.344 -3.426 -4.668 1.00 0.00 C ATOM 365 C GLY A 27 -0.401 -3.151 -3.492 1.00 0.00 C ATOM 366 O GLY A 27 0.573 -3.856 -3.310 1.00 0.00 O ATOM 0 H GLY A 27 -1.035 -5.528 -4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.220 -2.657 -5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.380 -3.377 -4.332 1.00 0.00 H new ATOM 370 N GLY A 28 -0.718 -2.135 -2.724 1.00 0.00 N ATOM 371 CA GLY A 28 0.132 -1.772 -1.541 1.00 0.00 C ATOM 372 C GLY A 28 0.353 -0.262 -1.406 1.00 0.00 C ATOM 373 O GLY A 28 1.452 0.230 -1.588 1.00 0.00 O ATOM 0 H GLY A 28 -1.533 -1.538 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.339 -2.148 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.098 -2.269 -1.628 1.00 0.00 H new ATOM 377 N TYR A 29 -0.723 0.413 -1.086 1.00 0.00 N ATOM 378 CA TYR A 29 -0.701 1.904 -0.906 1.00 0.00 C ATOM 379 C TYR A 29 -1.453 2.200 0.409 1.00 0.00 C ATOM 380 O TYR A 29 -1.795 1.256 1.097 1.00 0.00 O ATOM 381 CB TYR A 29 -1.374 2.555 -2.152 1.00 0.00 C ATOM 382 CG TYR A 29 -2.900 2.394 -2.192 1.00 0.00 C ATOM 383 CD1 TYR A 29 -3.486 1.263 -2.721 1.00 0.00 C ATOM 384 CD2 TYR A 29 -3.709 3.395 -1.700 1.00 0.00 C ATOM 385 CE1 TYR A 29 -4.859 1.142 -2.754 1.00 0.00 C ATOM 386 CE2 TYR A 29 -5.080 3.274 -1.734 1.00 0.00 C ATOM 387 CZ TYR A 29 -5.670 2.148 -2.260 1.00 0.00 C ATOM 388 OH TYR A 29 -7.048 2.047 -2.295 1.00 0.00 O ATOM 0 H TYR A 29 -1.638 -0.014 -0.938 1.00 0.00 H new ATOM 0 HA TYR A 29 0.305 2.317 -0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.130 3.617 -2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.949 2.115 -3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.867 0.469 -3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.262 4.285 -1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.307 0.252 -3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.698 4.070 -1.344 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.402 2.089 -1.382 1.00 0.00 H new ATOM 398 N CYS A 30 -1.709 3.448 0.738 1.00 0.00 N ATOM 399 CA CYS A 30 -2.434 3.734 2.024 1.00 0.00 C ATOM 400 C CYS A 30 -3.899 4.166 1.868 1.00 0.00 C ATOM 401 O CYS A 30 -4.322 4.690 0.858 1.00 0.00 O ATOM 402 CB CYS A 30 -1.658 4.839 2.788 1.00 0.00 C ATOM 403 SG CYS A 30 -1.479 6.459 1.996 1.00 0.00 S ATOM 0 H CYS A 30 -1.454 4.266 0.185 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.467 2.791 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.152 4.990 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.659 4.459 3.000 1.00 0.00 H new ATOM 408 N ASN A 31 -4.633 3.910 2.923 1.00 0.00 N ATOM 409 CA ASN A 31 -6.094 4.259 2.979 1.00 0.00 C ATOM 410 C ASN A 31 -6.385 5.195 4.154 1.00 0.00 C ATOM 411 O ASN A 31 -5.592 5.256 5.072 1.00 0.00 O ATOM 412 CB ASN A 31 -6.960 2.987 3.153 1.00 0.00 C ATOM 413 CG ASN A 31 -6.859 2.354 4.562 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.704 1.575 4.954 1.00 0.00 O ATOM 415 ND2 ASN A 31 -5.873 2.626 5.368 1.00 0.00 N ATOM 0 H ASN A 31 -4.276 3.464 3.768 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.342 4.752 2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.001 3.237 2.950 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.659 2.249 2.410 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.832 2.190 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.142 3.275 5.078 1.00 0.00 H new ATOM 422 N GLY A 32 -7.514 5.859 4.067 1.00 0.00 N ATOM 423 CA GLY A 32 -8.009 6.836 5.100 1.00 0.00 C ATOM 424 C GLY A 32 -7.199 6.918 6.402 1.00 0.00 C ATOM 425 O GLY A 32 -6.450 7.854 6.600 1.00 0.00 O ATOM 0 H GLY A 32 -8.150 5.758 3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.033 7.828 4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.037 6.576 5.352 1.00 0.00 H new ATOM 429 N LYS A 33 -7.392 5.927 7.240 1.00 0.00 N ATOM 430 CA LYS A 33 -6.691 5.818 8.568 1.00 0.00 C ATOM 431 C LYS A 33 -5.247 6.357 8.588 1.00 0.00 C ATOM 432 O LYS A 33 -4.838 7.045 9.502 1.00 0.00 O ATOM 433 CB LYS A 33 -6.639 4.334 9.031 1.00 0.00 C ATOM 434 CG LYS A 33 -8.061 3.713 9.124 1.00 0.00 C ATOM 435 CD LYS A 33 -8.420 2.877 7.862 1.00 0.00 C ATOM 436 CE LYS A 33 -8.077 1.370 8.058 1.00 0.00 C ATOM 437 NZ LYS A 33 -6.620 1.139 8.295 1.00 0.00 N ATOM 0 H LYS A 33 -8.033 5.156 7.052 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.283 6.442 9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.034 3.756 8.333 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.150 4.273 10.003 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.121 3.078 10.008 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.795 4.508 9.252 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.483 2.984 7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.877 3.266 7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.645 0.979 8.902 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.391 0.812 7.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.263 0.443 7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.103 2.034 8.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.478 0.778 9.260 1.00 0.00 H new ATOM 451 N GLY A 34 -4.539 5.998 7.552 1.00 0.00 N ATOM 452 CA GLY A 34 -3.111 6.385 7.349 1.00 0.00 C ATOM 453 C GLY A 34 -2.315 5.090 7.545 1.00 0.00 C ATOM 454 O GLY A 34 -1.246 5.089 8.120 1.00 0.00 O ATOM 0 H GLY A 34 -4.914 5.421 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.952 6.798 6.353 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.804 7.149 8.064 1.00 0.00 H new ATOM 458 N VAL A 35 -2.891 4.024 7.044 1.00 0.00 N ATOM 459 CA VAL A 35 -2.273 2.658 7.141 1.00 0.00 C ATOM 460 C VAL A 35 -2.269 2.029 5.736 1.00 0.00 C ATOM 461 O VAL A 35 -2.899 2.566 4.846 1.00 0.00 O ATOM 462 CB VAL A 35 -3.120 1.813 8.147 1.00 0.00 C ATOM 463 CG1 VAL A 35 -2.440 0.457 8.467 1.00 0.00 C ATOM 464 CG2 VAL A 35 -3.321 2.590 9.474 1.00 0.00 C ATOM 0 H VAL A 35 -3.788 4.042 6.558 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.245 2.701 7.502 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.083 1.624 7.673 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.058 -0.103 9.169 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.324 -0.118 7.548 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.460 0.637 8.909 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.913 1.987 10.163 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.350 2.804 9.921 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.842 3.526 9.272 1.00 0.00 H new ATOM 474 N CYS A 36 -1.586 0.919 5.593 1.00 0.00 N ATOM 475 CA CYS A 36 -1.498 0.209 4.274 1.00 0.00 C ATOM 476 C CYS A 36 -2.659 -0.776 4.018 1.00 0.00 C ATOM 477 O CYS A 36 -3.166 -1.406 4.927 1.00 0.00 O ATOM 478 CB CYS A 36 -0.217 -0.637 4.189 1.00 0.00 C ATOM 479 SG CYS A 36 1.445 0.039 4.413 1.00 0.00 S ATOM 0 H CYS A 36 -1.075 0.465 6.350 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.523 1.011 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.326 -1.433 4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.226 -1.109 3.206 1.00 0.00 H new ATOM 484 N VAL A 37 -3.027 -0.855 2.763 1.00 0.00 N ATOM 485 CA VAL A 37 -4.121 -1.762 2.298 1.00 0.00 C ATOM 486 C VAL A 37 -3.635 -2.394 0.985 1.00 0.00 C ATOM 487 O VAL A 37 -2.806 -1.815 0.305 1.00 0.00 O ATOM 488 CB VAL A 37 -5.413 -0.944 2.060 1.00 0.00 C ATOM 489 CG1 VAL A 37 -6.560 -1.851 1.567 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.854 -0.311 3.380 1.00 0.00 C ATOM 0 H VAL A 37 -2.598 -0.308 2.016 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.347 -2.530 3.038 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.200 -0.186 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.456 -1.251 1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.271 -2.327 0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.765 -2.617 2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.764 0.267 3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.046 -1.095 4.113 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.067 0.346 3.749 1.00 0.00 H new ATOM 500 N CYS A 38 -4.167 -3.547 0.661 1.00 0.00 N ATOM 501 CA CYS A 38 -3.764 -4.250 -0.599 1.00 0.00 C ATOM 502 C CYS A 38 -4.951 -4.205 -1.576 1.00 0.00 C ATOM 503 O CYS A 38 -6.089 -4.306 -1.155 1.00 0.00 O ATOM 504 CB CYS A 38 -3.404 -5.708 -0.274 1.00 0.00 C ATOM 505 SG CYS A 38 -2.154 -6.004 1.001 1.00 0.00 S ATOM 0 H CYS A 38 -4.868 -4.035 1.218 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.897 -3.766 -1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.318 -6.219 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.063 -6.182 -1.194 1.00 0.00 H new ATOM 510 N ARG A 39 -4.624 -4.048 -2.837 1.00 0.00 N ATOM 511 CA ARG A 39 -5.619 -3.973 -3.963 1.00 0.00 C ATOM 512 C ARG A 39 -5.222 -4.902 -5.128 1.00 0.00 C ATOM 513 O ARG A 39 -4.281 -5.671 -5.042 1.00 0.00 O ATOM 514 CB ARG A 39 -5.700 -2.481 -4.472 1.00 0.00 C ATOM 515 CG ARG A 39 -6.887 -1.691 -3.862 1.00 0.00 C ATOM 516 CD ARG A 39 -6.841 -1.755 -2.332 1.00 0.00 C ATOM 517 NE ARG A 39 -7.700 -0.681 -1.746 1.00 0.00 N ATOM 518 CZ ARG A 39 -8.753 -0.956 -1.022 1.00 0.00 C ATOM 519 NH1 ARG A 39 -8.853 -2.111 -0.414 1.00 0.00 N ATOM 520 NH2 ARG A 39 -9.676 -0.038 -0.938 1.00 0.00 N ATOM 0 H ARG A 39 -3.656 -3.964 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.591 -4.301 -3.594 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.769 -1.970 -4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.790 -2.479 -5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.848 -0.652 -4.190 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.830 -2.104 -4.221 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.184 -2.732 -1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.814 -1.639 -1.986 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.457 0.295 -1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.107 -2.801 -0.504 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.677 -2.321 0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.558 0.850 -1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.516 -0.208 -0.384 1.00 0.00 H new ATOM 534 N ASN A 40 -5.979 -4.782 -6.190 1.00 0.00 N ATOM 535 CA ASN A 40 -5.742 -5.597 -7.418 1.00 0.00 C ATOM 536 C ASN A 40 -5.211 -4.626 -8.504 1.00 0.00 C ATOM 537 O ASN A 40 -5.680 -4.676 -9.631 1.00 0.00 O ATOM 538 CB ASN A 40 -7.085 -6.251 -7.849 1.00 0.00 C ATOM 539 CG ASN A 40 -7.592 -7.203 -6.757 1.00 0.00 C ATOM 540 OD1 ASN A 40 -6.917 -8.139 -6.380 1.00 0.00 O ATOM 541 ND2 ASN A 40 -8.768 -7.013 -6.222 1.00 0.00 N ATOM 542 OXT ASN A 40 -4.332 -3.866 -8.131 1.00 0.00 O ATOM 0 H ASN A 40 -6.768 -4.139 -6.257 1.00 0.00 H new ATOM 0 HA ASN A 40 -5.019 -6.396 -7.253 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -7.829 -5.477 -8.040 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.948 -6.798 -8.782 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.107 -7.646 -5.498 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.347 -6.231 -6.528 1.00 0.00 H new TER 549 ASN A 40