USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 Single : X 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 THR OG1 : rot 180:sc= 0 USER MOD Single : X 7 SER OG : rot 120:sc= 0.0758 USER MOD Single : X 13 SER OG : rot 180:sc= 0 USER MOD Single : X 14 SER OG : rot 77:sc= 0.139 USER MOD Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 161:sc= -0.109 (180deg=-0.52) USER MOD Single : X 32 ASN : amide:sc= -1.31 K(o=-1.3,f=-0.023) USER MOD Single : X 33 LYS NZ :NH3+ 157:sc= -0.0716 (180deg=-0.429) USER MOD Single : X 36 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-0.32) USER MOD Single : X 40 LYS NZ :NH3+ -112:sc= 1.3 (180deg=-0.702) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 -6.158 7.415 -6.764 1.00 0.00 N ATOM 2 CA ALA X 1 -4.752 7.743 -7.080 1.00 0.00 C ATOM 3 C ALA X 1 -3.825 7.153 -6.029 1.00 0.00 C ATOM 4 O ALA X 1 -4.055 7.317 -4.831 1.00 0.00 O ATOM 5 CB ALA X 1 -4.564 9.251 -7.169 1.00 0.00 C ATOM 0 H1 ALA X 1 -6.781 7.824 -7.489 1.00 0.00 H new ATOM 0 H2 ALA X 1 -6.278 6.382 -6.746 1.00 0.00 H new ATOM 0 H3 ALA X 1 -6.406 7.808 -5.834 1.00 0.00 H new ATOM 0 HA ALA X 1 -4.503 7.308 -8.048 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -3.523 9.475 -7.402 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -5.206 9.652 -7.953 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -4.828 9.708 -6.215 1.00 0.00 H new ATOM 13 N THR X 2 -2.785 6.459 -6.473 1.00 0.00 N ATOM 14 CA THR X 2 -1.841 5.841 -5.555 1.00 0.00 C ATOM 15 C THR X 2 -0.975 6.891 -4.867 1.00 0.00 C ATOM 16 O THR X 2 -0.877 6.924 -3.641 1.00 0.00 O ATOM 17 CB THR X 2 -0.945 4.819 -6.274 1.00 0.00 C ATOM 18 OG1 THR X 2 -1.712 4.095 -7.246 1.00 0.00 O ATOM 19 CG2 THR X 2 -0.350 3.839 -5.277 1.00 0.00 C ATOM 0 H THR X 2 -2.575 6.311 -7.460 1.00 0.00 H new ATOM 0 HA THR X 2 -2.426 5.317 -4.799 1.00 0.00 H new ATOM 0 HB THR X 2 -0.138 5.358 -6.770 1.00 0.00 H new ATOM 0 HG1 THR X 2 -1.135 3.447 -7.701 1.00 0.00 H new ATOM 0 HG21 THR X 2 0.281 3.123 -5.803 1.00 0.00 H new ATOM 0 HG22 THR X 2 0.249 4.382 -4.546 1.00 0.00 H new ATOM 0 HG23 THR X 2 -1.153 3.308 -4.766 1.00 0.00 H new ATOM 27 N CYS X 3 -0.368 7.755 -5.660 1.00 0.00 N ATOM 28 CA CYS X 3 0.474 8.818 -5.128 1.00 0.00 C ATOM 29 C CYS X 3 0.526 9.992 -6.099 1.00 0.00 C ATOM 30 O CYS X 3 1.505 10.735 -6.157 1.00 0.00 O ATOM 31 CB CYS X 3 1.894 8.312 -4.835 1.00 0.00 C ATOM 32 SG CYS X 3 2.883 9.467 -3.822 1.00 0.00 S ATOM 0 H CYS X 3 -0.441 7.744 -6.677 1.00 0.00 H new ATOM 0 HA CYS X 3 0.033 9.153 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS X 3 1.831 7.353 -4.321 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.410 8.135 -5.779 1.00 0.00 H new ATOM 37 N ASP X 4 -0.549 10.168 -6.850 1.00 0.00 N ATOM 38 CA ASP X 4 -0.645 11.261 -7.811 1.00 0.00 C ATOM 39 C ASP X 4 -1.133 12.521 -7.108 1.00 0.00 C ATOM 40 O ASP X 4 -2.088 13.167 -7.541 1.00 0.00 O ATOM 41 CB ASP X 4 -1.598 10.889 -8.935 1.00 0.00 C ATOM 42 CG ASP X 4 -1.281 11.595 -10.242 1.00 0.00 C ATOM 43 OD1 ASP X 4 -1.390 12.836 -10.306 1.00 0.00 O ATOM 44 OD2 ASP X 4 -0.917 10.902 -11.218 1.00 0.00 O ATOM 0 H ASP X 4 -1.372 9.567 -6.814 1.00 0.00 H new ATOM 0 HA ASP X 4 0.341 11.448 -8.237 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -1.561 9.811 -9.093 1.00 0.00 H new ATOM 0 HB3 ASP X 4 -2.617 11.133 -8.635 1.00 0.00 H new ATOM 49 N LEU X 5 -0.470 12.828 -6.005 1.00 0.00 N ATOM 50 CA LEU X 5 -0.767 13.987 -5.154 1.00 0.00 C ATOM 51 C LEU X 5 -2.076 13.798 -4.380 1.00 0.00 C ATOM 52 O LEU X 5 -2.124 14.034 -3.171 1.00 0.00 O ATOM 53 CB LEU X 5 -0.807 15.269 -5.999 1.00 0.00 C ATOM 54 CG LEU X 5 -0.763 16.602 -5.234 1.00 0.00 C ATOM 55 CD1 LEU X 5 -2.107 16.934 -4.600 1.00 0.00 C ATOM 56 CD2 LEU X 5 0.333 16.571 -4.180 1.00 0.00 C ATOM 0 H LEU X 5 0.311 12.269 -5.661 1.00 0.00 H new ATOM 0 HA LEU X 5 0.032 14.079 -4.418 1.00 0.00 H new ATOM 0 HB2 LEU X 5 0.034 15.246 -6.692 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -1.716 15.252 -6.601 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.539 17.389 -5.954 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -2.034 17.883 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -2.867 17.011 -5.378 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -2.383 16.146 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU X 5 0.352 17.521 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU X 5 0.137 15.763 -3.475 1.00 0.00 H new ATOM 0 HD23 LEU X 5 1.297 16.406 -4.662 1.00 0.00 H new ATOM 68 N ALA X 6 -3.123 13.381 -5.083 1.00 0.00 N ATOM 69 CA ALA X 6 -4.438 13.164 -4.487 1.00 0.00 C ATOM 70 C ALA X 6 -4.434 11.981 -3.519 1.00 0.00 C ATOM 71 O ALA X 6 -4.987 10.920 -3.809 1.00 0.00 O ATOM 72 CB ALA X 6 -5.478 12.956 -5.577 1.00 0.00 C ATOM 0 H ALA X 6 -3.085 13.183 -6.083 1.00 0.00 H new ATOM 0 HA ALA X 6 -4.694 14.054 -3.913 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -6.455 12.795 -5.122 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -5.516 13.838 -6.216 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -5.209 12.086 -6.175 1.00 0.00 H new ATOM 78 N SER X 7 -3.801 12.170 -2.375 1.00 0.00 N ATOM 79 CA SER X 7 -3.722 11.128 -1.367 1.00 0.00 C ATOM 80 C SER X 7 -3.833 11.732 0.036 1.00 0.00 C ATOM 81 O SER X 7 -4.457 11.152 0.925 1.00 0.00 O ATOM 82 CB SER X 7 -2.416 10.338 -1.523 1.00 0.00 C ATOM 83 OG SER X 7 -2.523 9.043 -0.962 1.00 0.00 O ATOM 0 H SER X 7 -3.332 13.039 -2.120 1.00 0.00 H new ATOM 0 HA SER X 7 -4.556 10.440 -1.505 1.00 0.00 H new ATOM 0 HB2 SER X 7 -2.162 10.258 -2.580 1.00 0.00 H new ATOM 0 HB3 SER X 7 -1.602 10.879 -1.040 1.00 0.00 H new ATOM 0 HG SER X 7 -2.369 8.371 -1.658 1.00 0.00 H new ATOM 89 N GLY X 8 -3.240 12.907 0.229 1.00 0.00 N ATOM 90 CA GLY X 8 -3.308 13.566 1.520 1.00 0.00 C ATOM 91 C GLY X 8 -1.959 14.058 1.997 1.00 0.00 C ATOM 92 O GLY X 8 -1.020 14.157 1.208 1.00 0.00 O ATOM 0 H GLY X 8 -2.715 13.413 -0.484 1.00 0.00 H new ATOM 0 HA2 GLY X 8 -3.996 14.409 1.457 1.00 0.00 H new ATOM 0 HA3 GLY X 8 -3.718 12.874 2.255 1.00 0.00 H new ATOM 96 N PHE X 9 -1.858 14.351 3.293 1.00 0.00 N ATOM 97 CA PHE X 9 -0.606 14.823 3.895 1.00 0.00 C ATOM 98 C PHE X 9 0.295 13.639 4.228 1.00 0.00 C ATOM 99 O PHE X 9 0.807 13.493 5.340 1.00 0.00 O ATOM 100 CB PHE X 9 -0.880 15.668 5.143 1.00 0.00 C ATOM 101 CG PHE X 9 -1.573 16.971 4.847 1.00 0.00 C ATOM 102 CD1 PHE X 9 -2.898 16.997 4.440 1.00 0.00 C ATOM 103 CD2 PHE X 9 -0.890 18.171 4.963 1.00 0.00 C ATOM 104 CE1 PHE X 9 -3.528 18.193 4.159 1.00 0.00 C ATOM 105 CE2 PHE X 9 -1.516 19.370 4.685 1.00 0.00 C ATOM 106 CZ PHE X 9 -2.836 19.381 4.282 1.00 0.00 C ATOM 0 H PHE X 9 -2.632 14.270 3.952 1.00 0.00 H new ATOM 0 HA PHE X 9 -0.094 15.458 3.172 1.00 0.00 H new ATOM 0 HB2 PHE X 9 -1.491 15.090 5.836 1.00 0.00 H new ATOM 0 HB3 PHE X 9 0.064 15.874 5.647 1.00 0.00 H new ATOM 0 HD1 PHE X 9 -3.444 16.070 4.342 1.00 0.00 H new ATOM 0 HD2 PHE X 9 0.144 18.169 5.275 1.00 0.00 H new ATOM 0 HE1 PHE X 9 -4.561 18.199 3.843 1.00 0.00 H new ATOM 0 HE2 PHE X 9 -0.973 20.298 4.783 1.00 0.00 H new ATOM 0 HZ PHE X 9 -3.327 20.318 4.063 1.00 0.00 H new ATOM 116 N GLY X 10 0.448 12.799 3.233 1.00 0.00 N ATOM 117 CA GLY X 10 1.244 11.599 3.317 1.00 0.00 C ATOM 118 C GLY X 10 0.982 10.796 2.075 1.00 0.00 C ATOM 119 O GLY X 10 0.827 9.573 2.110 1.00 0.00 O ATOM 0 H GLY X 10 0.012 12.934 2.321 1.00 0.00 H new ATOM 0 HA2 GLY X 10 2.303 11.846 3.398 1.00 0.00 H new ATOM 0 HA3 GLY X 10 0.982 11.026 4.206 1.00 0.00 H new ATOM 123 N VAL X 11 0.876 11.540 0.977 1.00 0.00 N ATOM 124 CA VAL X 11 0.569 10.995 -0.332 1.00 0.00 C ATOM 125 C VAL X 11 1.397 9.779 -0.679 1.00 0.00 C ATOM 126 O VAL X 11 2.618 9.745 -0.502 1.00 0.00 O ATOM 127 CB VAL X 11 0.707 12.065 -1.433 1.00 0.00 C ATOM 128 CG1 VAL X 11 2.052 12.770 -1.350 1.00 0.00 C ATOM 129 CG2 VAL X 11 0.503 11.473 -2.818 1.00 0.00 C ATOM 0 H VAL X 11 1.004 12.552 0.977 1.00 0.00 H new ATOM 0 HA VAL X 11 -0.470 10.670 -0.281 1.00 0.00 H new ATOM 0 HB VAL X 11 -0.078 12.802 -1.264 1.00 0.00 H new ATOM 0 HG11 VAL X 11 2.120 13.519 -2.139 1.00 0.00 H new ATOM 0 HG12 VAL X 11 2.149 13.256 -0.379 1.00 0.00 H new ATOM 0 HG13 VAL X 11 2.853 12.041 -1.472 1.00 0.00 H new ATOM 0 HG21 VAL X 11 0.608 12.257 -3.568 1.00 0.00 H new ATOM 0 HG22 VAL X 11 1.249 10.699 -2.996 1.00 0.00 H new ATOM 0 HG23 VAL X 11 -0.494 11.038 -2.885 1.00 0.00 H new ATOM 139 N GLY X 12 0.690 8.791 -1.186 1.00 0.00 N ATOM 140 CA GLY X 12 1.293 7.543 -1.596 1.00 0.00 C ATOM 141 C GLY X 12 1.736 6.671 -0.444 1.00 0.00 C ATOM 142 O GLY X 12 1.394 5.500 -0.400 1.00 0.00 O ATOM 0 H GLY X 12 -0.320 8.832 -1.325 1.00 0.00 H new ATOM 0 HA2 GLY X 12 0.579 6.989 -2.205 1.00 0.00 H new ATOM 0 HA3 GLY X 12 2.154 7.757 -2.229 1.00 0.00 H new ATOM 146 N SER X 13 2.506 7.239 0.471 1.00 0.00 N ATOM 147 CA SER X 13 3.030 6.510 1.619 1.00 0.00 C ATOM 148 C SER X 13 1.929 5.788 2.397 1.00 0.00 C ATOM 149 O SER X 13 2.042 4.591 2.672 1.00 0.00 O ATOM 150 CB SER X 13 3.781 7.478 2.535 1.00 0.00 C ATOM 151 OG SER X 13 4.439 6.796 3.591 1.00 0.00 O ATOM 0 H SER X 13 2.786 8.219 0.440 1.00 0.00 H new ATOM 0 HA SER X 13 3.712 5.744 1.249 1.00 0.00 H new ATOM 0 HB2 SER X 13 4.512 8.038 1.952 1.00 0.00 H new ATOM 0 HB3 SER X 13 3.081 8.203 2.950 1.00 0.00 H new ATOM 0 HG SER X 13 4.910 7.444 4.156 1.00 0.00 H new ATOM 157 N SER X 14 0.875 6.509 2.753 1.00 0.00 N ATOM 158 CA SER X 14 -0.225 5.924 3.508 1.00 0.00 C ATOM 159 C SER X 14 -0.905 4.789 2.737 1.00 0.00 C ATOM 160 O SER X 14 -1.016 3.667 3.241 1.00 0.00 O ATOM 161 CB SER X 14 -1.246 7.001 3.852 1.00 0.00 C ATOM 162 OG SER X 14 -0.631 8.103 4.500 1.00 0.00 O ATOM 0 H SER X 14 0.758 7.498 2.532 1.00 0.00 H new ATOM 0 HA SER X 14 0.188 5.501 4.424 1.00 0.00 H new ATOM 0 HB2 SER X 14 -1.741 7.341 2.942 1.00 0.00 H new ATOM 0 HB3 SER X 14 -2.018 6.581 4.497 1.00 0.00 H new ATOM 0 HG SER X 14 -0.167 8.655 3.837 1.00 0.00 H new ATOM 168 N LEU X 15 -1.364 5.087 1.526 1.00 0.00 N ATOM 169 CA LEU X 15 -2.043 4.098 0.699 1.00 0.00 C ATOM 170 C LEU X 15 -1.138 2.916 0.375 1.00 0.00 C ATOM 171 O LEU X 15 -1.529 1.768 0.550 1.00 0.00 O ATOM 172 CB LEU X 15 -2.539 4.725 -0.604 1.00 0.00 C ATOM 173 CG LEU X 15 -3.087 3.722 -1.618 1.00 0.00 C ATOM 174 CD1 LEU X 15 -4.307 3.004 -1.059 1.00 0.00 C ATOM 175 CD2 LEU X 15 -3.432 4.406 -2.927 1.00 0.00 C ATOM 0 H LEU X 15 -1.277 6.008 1.095 1.00 0.00 H new ATOM 0 HA LEU X 15 -2.895 3.736 1.275 1.00 0.00 H new ATOM 0 HB2 LEU X 15 -3.319 5.450 -0.370 1.00 0.00 H new ATOM 0 HB3 LEU X 15 -1.718 5.276 -1.063 1.00 0.00 H new ATOM 0 HG LEU X 15 -2.309 2.984 -1.813 1.00 0.00 H new ATOM 0 HD11 LEU X 15 -4.681 2.294 -1.797 1.00 0.00 H new ATOM 0 HD12 LEU X 15 -4.030 2.470 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU X 15 -5.084 3.733 -0.829 1.00 0.00 H new ATOM 0 HD21 LEU X 15 -3.820 3.670 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU X 15 -4.187 5.171 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU X 15 -2.537 4.869 -3.342 1.00 0.00 H new ATOM 187 N CYS X 16 0.059 3.210 -0.107 1.00 0.00 N ATOM 188 CA CYS X 16 1.028 2.183 -0.476 1.00 0.00 C ATOM 189 C CYS X 16 1.251 1.205 0.673 1.00 0.00 C ATOM 190 O CYS X 16 1.347 -0.003 0.454 1.00 0.00 O ATOM 191 CB CYS X 16 2.353 2.837 -0.875 1.00 0.00 C ATOM 192 SG CYS X 16 3.476 1.775 -1.837 1.00 0.00 S ATOM 0 H CYS X 16 0.388 4.164 -0.254 1.00 0.00 H new ATOM 0 HA CYS X 16 0.632 1.625 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS X 16 2.138 3.733 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.868 3.160 0.030 1.00 0.00 H new ATOM 197 N ALA X 17 1.311 1.727 1.895 1.00 0.00 N ATOM 198 CA ALA X 17 1.509 0.888 3.070 1.00 0.00 C ATOM 199 C ALA X 17 0.320 -0.042 3.289 1.00 0.00 C ATOM 200 O ALA X 17 0.483 -1.252 3.439 1.00 0.00 O ATOM 201 CB ALA X 17 1.743 1.751 4.299 1.00 0.00 C ATOM 0 H ALA X 17 1.226 2.723 2.096 1.00 0.00 H new ATOM 0 HA ALA X 17 2.391 0.270 2.901 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.889 1.112 5.170 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.629 2.367 4.148 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.878 2.394 4.462 1.00 0.00 H new ATOM 207 N ALA X 18 -0.870 0.539 3.295 1.00 0.00 N ATOM 208 CA ALA X 18 -2.110 -0.206 3.491 1.00 0.00 C ATOM 209 C ALA X 18 -2.338 -1.220 2.382 1.00 0.00 C ATOM 210 O ALA X 18 -2.624 -2.392 2.623 1.00 0.00 O ATOM 211 CB ALA X 18 -3.274 0.760 3.498 1.00 0.00 C ATOM 0 H ALA X 18 -1.006 1.541 3.164 1.00 0.00 H new ATOM 0 HA ALA X 18 -2.033 -0.738 4.439 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.203 0.209 3.644 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.146 1.478 4.308 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.312 1.290 2.546 1.00 0.00 H new ATOM 217 N HIS X 19 -2.239 -0.725 1.169 1.00 0.00 N ATOM 218 CA HIS X 19 -2.455 -1.511 -0.027 1.00 0.00 C ATOM 219 C HIS X 19 -1.462 -2.673 -0.138 1.00 0.00 C ATOM 220 O HIS X 19 -1.855 -3.796 -0.447 1.00 0.00 O ATOM 221 CB HIS X 19 -2.358 -0.573 -1.230 1.00 0.00 C ATOM 222 CG HIS X 19 -2.323 -1.251 -2.552 1.00 0.00 C ATOM 223 ND1 HIS X 19 -3.433 -1.743 -3.196 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.277 -1.511 -3.344 1.00 0.00 C ATOM 225 CE1 HIS X 19 -3.063 -2.282 -4.342 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.753 -2.156 -4.457 1.00 0.00 N ATOM 0 H HIS X 19 -2.003 0.249 0.982 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.444 -1.969 0.011 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.208 0.109 -1.210 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.460 0.035 -1.126 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -0.246 -1.259 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -3.719 -2.747 -5.063 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -1.190 -2.483 -5.242 1.00 0.00 H new ATOM 235 N CYS X 20 -0.182 -2.415 0.106 1.00 0.00 N ATOM 236 CA CYS X 20 0.819 -3.475 0.011 1.00 0.00 C ATOM 237 C CYS X 20 0.704 -4.460 1.161 1.00 0.00 C ATOM 238 O CYS X 20 1.133 -5.611 1.041 1.00 0.00 O ATOM 239 CB CYS X 20 2.229 -2.914 -0.106 1.00 0.00 C ATOM 240 SG CYS X 20 3.048 -3.465 -1.636 1.00 0.00 S ATOM 0 H CYS X 20 0.184 -1.499 0.366 1.00 0.00 H new ATOM 0 HA CYS X 20 0.615 -4.024 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.190 -1.825 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS X 20 2.818 -3.228 0.756 1.00 0.00 H new ATOM 245 N LEU X 21 0.089 -4.028 2.257 1.00 0.00 N ATOM 246 CA LEU X 21 -0.120 -4.902 3.402 1.00 0.00 C ATOM 247 C LEU X 21 -0.987 -6.077 2.979 1.00 0.00 C ATOM 248 O LEU X 21 -0.790 -7.209 3.420 1.00 0.00 O ATOM 249 CB LEU X 21 -0.785 -4.144 4.554 1.00 0.00 C ATOM 250 CG LEU X 21 0.162 -3.664 5.651 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.531 -2.648 6.543 1.00 0.00 C ATOM 252 CD2 LEU X 21 0.650 -4.845 6.477 1.00 0.00 C ATOM 0 H LEU X 21 -0.272 -3.081 2.375 1.00 0.00 H new ATOM 0 HA LEU X 21 0.846 -5.264 3.753 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.308 -3.280 4.145 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.539 -4.789 5.004 1.00 0.00 H new ATOM 0 HG LEU X 21 1.022 -3.184 5.183 1.00 0.00 H new ATOM 0 HD11 LEU X 21 0.158 -2.316 7.320 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -0.843 -1.792 5.945 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.405 -3.106 7.005 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.325 -4.490 7.256 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -0.203 -5.345 6.936 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.178 -5.547 5.832 1.00 0.00 H new ATOM 264 N VAL X 22 -1.932 -5.783 2.097 1.00 0.00 N ATOM 265 CA VAL X 22 -2.839 -6.782 1.560 1.00 0.00 C ATOM 266 C VAL X 22 -2.070 -7.775 0.693 1.00 0.00 C ATOM 267 O VAL X 22 -2.272 -8.990 0.770 1.00 0.00 O ATOM 268 CB VAL X 22 -3.929 -6.114 0.696 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.904 -7.147 0.166 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.652 -5.030 1.478 1.00 0.00 C ATOM 0 H VAL X 22 -2.090 -4.843 1.734 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.305 -7.301 2.397 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.443 -5.642 -0.158 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.663 -6.653 -0.440 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.368 -7.873 -0.445 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.382 -7.658 1.001 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.415 -4.574 0.847 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.123 -5.469 2.358 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.937 -4.269 1.790 1.00 0.00 H new ATOM 280 N LYS X 23 -1.186 -7.226 -0.132 1.00 0.00 N ATOM 281 CA LYS X 23 -0.360 -8.015 -1.042 1.00 0.00 C ATOM 282 C LYS X 23 0.536 -8.986 -0.285 1.00 0.00 C ATOM 283 O LYS X 23 0.628 -10.164 -0.633 1.00 0.00 O ATOM 284 CB LYS X 23 0.503 -7.092 -1.910 1.00 0.00 C ATOM 285 CG LYS X 23 -0.277 -6.314 -2.956 1.00 0.00 C ATOM 286 CD LYS X 23 -0.863 -7.240 -4.011 1.00 0.00 C ATOM 287 CE LYS X 23 -1.565 -6.464 -5.113 1.00 0.00 C ATOM 288 NZ LYS X 23 -2.091 -7.363 -6.173 1.00 0.00 N ATOM 0 H LYS X 23 -1.021 -6.221 -0.190 1.00 0.00 H new ATOM 0 HA LYS X 23 -1.031 -8.593 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.025 -6.387 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.265 -7.690 -2.411 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -1.079 -5.755 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS X 23 0.378 -5.584 -3.433 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -0.068 -7.848 -4.444 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -1.569 -7.925 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -2.385 -5.887 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -0.870 -5.750 -5.554 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -2.563 -6.796 -6.906 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -1.305 -7.895 -6.599 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -2.774 -8.028 -5.757 1.00 0.00 H new ATOM 302 N GLY X 24 1.197 -8.489 0.748 1.00 0.00 N ATOM 303 CA GLY X 24 2.075 -9.333 1.530 1.00 0.00 C ATOM 304 C GLY X 24 3.215 -8.557 2.154 1.00 0.00 C ATOM 305 O GLY X 24 4.020 -9.112 2.895 1.00 0.00 O ATOM 0 H GLY X 24 1.142 -7.519 1.059 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.499 -9.823 2.315 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.480 -10.120 0.894 1.00 0.00 H new ATOM 309 N TYR X 25 3.282 -7.271 1.855 1.00 0.00 N ATOM 310 CA TYR X 25 4.321 -6.415 2.398 1.00 0.00 C ATOM 311 C TYR X 25 3.874 -5.852 3.734 1.00 0.00 C ATOM 312 O TYR X 25 2.677 -5.787 4.010 1.00 0.00 O ATOM 313 CB TYR X 25 4.647 -5.264 1.437 1.00 0.00 C ATOM 314 CG TYR X 25 5.248 -5.701 0.121 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.477 -6.346 -0.839 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.585 -5.456 -0.167 1.00 0.00 C ATOM 317 CE1 TYR X 25 5.018 -6.729 -2.047 1.00 0.00 C ATOM 318 CE2 TYR X 25 7.135 -5.840 -1.374 1.00 0.00 C ATOM 319 CZ TYR X 25 6.346 -6.475 -2.311 1.00 0.00 C ATOM 320 OH TYR X 25 6.885 -6.847 -3.519 1.00 0.00 O ATOM 0 H TYR X 25 2.625 -6.796 1.236 1.00 0.00 H new ATOM 0 HA TYR X 25 5.221 -7.015 2.533 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.734 -4.704 1.237 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.339 -4.581 1.929 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.436 -6.550 -0.635 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.204 -4.957 0.565 1.00 0.00 H new ATOM 0 HE1 TYR X 25 4.404 -7.226 -2.783 1.00 0.00 H new ATOM 0 HE2 TYR X 25 8.176 -5.644 -1.583 1.00 0.00 H new ATOM 0 HH TYR X 25 7.832 -6.595 -3.546 1.00 0.00 H new ATOM 330 N ARG X 26 4.824 -5.440 4.558 1.00 0.00 N ATOM 331 CA ARG X 26 4.498 -4.864 5.854 1.00 0.00 C ATOM 332 C ARG X 26 3.890 -3.485 5.647 1.00 0.00 C ATOM 333 O ARG X 26 3.163 -2.971 6.495 1.00 0.00 O ATOM 334 CB ARG X 26 5.741 -4.754 6.738 1.00 0.00 C ATOM 335 CG ARG X 26 6.788 -3.793 6.202 1.00 0.00 C ATOM 336 CD ARG X 26 6.996 -2.603 7.131 1.00 0.00 C ATOM 337 NE ARG X 26 5.804 -1.755 7.230 1.00 0.00 N ATOM 338 CZ ARG X 26 5.737 -0.648 7.971 1.00 0.00 C ATOM 339 NH1 ARG X 26 6.778 -0.270 8.703 1.00 0.00 N ATOM 340 NH2 ARG X 26 4.622 0.072 7.996 1.00 0.00 N ATOM 0 H ARG X 26 5.822 -5.493 4.355 1.00 0.00 H new ATOM 0 HA ARG X 26 3.784 -5.517 6.357 1.00 0.00 H new ATOM 0 HB2 ARG X 26 5.440 -4.431 7.734 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.188 -5.742 6.845 1.00 0.00 H new ATOM 0 HG2 ARG X 26 7.733 -4.321 6.072 1.00 0.00 H new ATOM 0 HG3 ARG X 26 6.484 -3.436 5.218 1.00 0.00 H new ATOM 0 HD2 ARG X 26 7.265 -2.964 8.124 1.00 0.00 H new ATOM 0 HD3 ARG X 26 7.834 -2.006 6.770 1.00 0.00 H new ATOM 0 HE ARG X 26 4.976 -2.028 6.700 1.00 0.00 H new ATOM 0 HH11 ARG X 26 7.633 -0.827 8.700 1.00 0.00 H new ATOM 0 HH12 ARG X 26 6.723 0.577 9.268 1.00 0.00 H new ATOM 0 HH21 ARG X 26 3.813 -0.221 7.448 1.00 0.00 H new ATOM 0 HH22 ARG X 26 4.574 0.918 8.564 1.00 0.00 H new ATOM 354 N GLY X 27 4.220 -2.891 4.513 1.00 0.00 N ATOM 355 CA GLY X 27 3.732 -1.578 4.182 1.00 0.00 C ATOM 356 C GLY X 27 4.389 -1.048 2.930 1.00 0.00 C ATOM 357 O GLY X 27 4.629 -1.800 1.983 1.00 0.00 O ATOM 0 H GLY X 27 4.828 -3.306 3.807 1.00 0.00 H new ATOM 0 HA2 GLY X 27 2.652 -1.614 4.041 1.00 0.00 H new ATOM 0 HA3 GLY X 27 3.923 -0.897 5.011 1.00 0.00 H new ATOM 361 N GLY X 28 4.699 0.233 2.930 1.00 0.00 N ATOM 362 CA GLY X 28 5.339 0.839 1.789 1.00 0.00 C ATOM 363 C GLY X 28 5.535 2.326 1.982 1.00 0.00 C ATOM 364 O GLY X 28 5.572 2.808 3.116 1.00 0.00 O ATOM 0 H GLY X 28 4.517 0.869 3.706 1.00 0.00 H new ATOM 0 HA2 GLY X 28 6.305 0.364 1.619 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.736 0.664 0.898 1.00 0.00 H new ATOM 368 N TYR X 29 5.663 3.049 0.880 1.00 0.00 N ATOM 369 CA TYR X 29 5.868 4.490 0.917 1.00 0.00 C ATOM 370 C TYR X 29 5.748 5.059 -0.492 1.00 0.00 C ATOM 371 O TYR X 29 5.371 4.347 -1.419 1.00 0.00 O ATOM 372 CB TYR X 29 7.251 4.810 1.512 1.00 0.00 C ATOM 373 CG TYR X 29 8.414 4.193 0.755 1.00 0.00 C ATOM 374 CD1 TYR X 29 8.975 4.837 -0.344 1.00 0.00 C ATOM 375 CD2 TYR X 29 8.947 2.966 1.136 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.029 4.277 -1.037 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.002 2.401 0.445 1.00 0.00 C ATOM 378 CZ TYR X 29 10.538 3.061 -0.639 1.00 0.00 C ATOM 379 OH TYR X 29 11.587 2.500 -1.332 1.00 0.00 O ATOM 0 H TYR X 29 5.628 2.657 -0.061 1.00 0.00 H new ATOM 0 HA TYR X 29 5.107 4.948 1.548 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.382 5.892 1.537 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.279 4.462 2.545 1.00 0.00 H new ATOM 0 HD1 TYR X 29 8.579 5.791 -0.660 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.530 2.446 1.986 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.453 4.790 -1.888 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.404 1.447 0.753 1.00 0.00 H new ATOM 0 HH TYR X 29 11.828 1.643 -0.923 1.00 0.00 H new ATOM 389 N CYS X 30 6.089 6.322 -0.659 1.00 0.00 N ATOM 390 CA CYS X 30 6.038 6.944 -1.969 1.00 0.00 C ATOM 391 C CYS X 30 7.355 7.648 -2.262 1.00 0.00 C ATOM 392 O CYS X 30 7.932 8.302 -1.392 1.00 0.00 O ATOM 393 CB CYS X 30 4.880 7.942 -2.086 1.00 0.00 C ATOM 394 SG CYS X 30 4.736 8.657 -3.754 1.00 0.00 S ATOM 0 H CYS X 30 6.403 6.936 0.092 1.00 0.00 H new ATOM 0 HA CYS X 30 5.870 6.154 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS X 30 3.947 7.442 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS X 30 5.022 8.744 -1.362 1.00 0.00 H new ATOM 399 N LYS X 31 7.828 7.507 -3.488 1.00 0.00 N ATOM 400 CA LYS X 31 9.074 8.124 -3.903 1.00 0.00 C ATOM 401 C LYS X 31 8.916 8.626 -5.331 1.00 0.00 C ATOM 402 O LYS X 31 8.557 7.858 -6.223 1.00 0.00 O ATOM 403 CB LYS X 31 10.210 7.103 -3.796 1.00 0.00 C ATOM 404 CG LYS X 31 11.572 7.708 -3.504 1.00 0.00 C ATOM 405 CD LYS X 31 12.174 8.379 -4.724 1.00 0.00 C ATOM 406 CE LYS X 31 13.580 8.875 -4.441 1.00 0.00 C ATOM 407 NZ LYS X 31 14.481 7.774 -4.005 1.00 0.00 N ATOM 0 H LYS X 31 7.363 6.966 -4.218 1.00 0.00 H new ATOM 0 HA LYS X 31 9.318 8.968 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.967 6.389 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.267 6.542 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS X 31 11.479 8.437 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS X 31 12.246 6.928 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS X 31 12.195 7.675 -5.556 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.545 9.215 -5.029 1.00 0.00 H new ATOM 0 HE2 LYS X 31 13.987 9.343 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS X 31 13.545 9.643 -3.668 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 15.471 8.066 -4.130 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 14.307 7.560 -3.002 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 14.295 6.926 -4.577 1.00 0.00 H new ATOM 421 N ASN X 32 9.143 9.925 -5.525 1.00 0.00 N ATOM 422 CA ASN X 32 8.985 10.563 -6.836 1.00 0.00 C ATOM 423 C ASN X 32 7.532 10.464 -7.282 1.00 0.00 C ATOM 424 O ASN X 32 7.242 10.263 -8.461 1.00 0.00 O ATOM 425 CB ASN X 32 9.899 9.933 -7.899 1.00 0.00 C ATOM 426 CG ASN X 32 11.357 10.358 -7.800 1.00 0.00 C ATOM 427 OD1 ASN X 32 12.180 9.958 -8.623 1.00 0.00 O ATOM 428 ND2 ASN X 32 11.699 11.169 -6.809 1.00 0.00 N ATOM 0 H ASN X 32 9.439 10.562 -4.786 1.00 0.00 H new ATOM 0 HA ASN X 32 9.274 11.609 -6.732 1.00 0.00 H new ATOM 0 HB2 ASN X 32 9.842 8.848 -7.814 1.00 0.00 H new ATOM 0 HB3 ASN X 32 9.522 10.195 -8.888 1.00 0.00 H new ATOM 0 HD21 ASN X 32 12.666 11.478 -6.714 1.00 0.00 H new ATOM 0 HD22 ASN X 32 10.995 11.484 -6.142 1.00 0.00 H new ATOM 435 N LYS X 33 6.627 10.596 -6.311 1.00 0.00 N ATOM 436 CA LYS X 33 5.190 10.518 -6.554 1.00 0.00 C ATOM 437 C LYS X 33 4.798 9.160 -7.128 1.00 0.00 C ATOM 438 O LYS X 33 3.901 9.058 -7.967 1.00 0.00 O ATOM 439 CB LYS X 33 4.721 11.654 -7.465 1.00 0.00 C ATOM 440 CG LYS X 33 4.806 13.038 -6.830 1.00 0.00 C ATOM 441 CD LYS X 33 3.805 13.214 -5.692 1.00 0.00 C ATOM 442 CE LYS X 33 4.375 12.784 -4.345 1.00 0.00 C ATOM 443 NZ LYS X 33 5.508 13.646 -3.915 1.00 0.00 N ATOM 0 H LYS X 33 6.872 10.760 -5.335 1.00 0.00 H new ATOM 0 HA LYS X 33 4.688 10.630 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS X 33 5.321 11.646 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS X 33 3.689 11.465 -7.761 1.00 0.00 H new ATOM 0 HG2 LYS X 33 5.815 13.201 -6.452 1.00 0.00 H new ATOM 0 HG3 LYS X 33 4.625 13.797 -7.591 1.00 0.00 H new ATOM 0 HD2 LYS X 33 3.501 14.259 -5.638 1.00 0.00 H new ATOM 0 HD3 LYS X 33 2.909 12.632 -5.907 1.00 0.00 H new ATOM 0 HE2 LYS X 33 3.588 12.818 -3.592 1.00 0.00 H new ATOM 0 HE3 LYS X 33 4.711 11.749 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 5.612 13.593 -2.882 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 6.385 13.318 -4.368 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 5.321 14.630 -4.194 1.00 0.00 H new ATOM 457 N ILE X 34 5.463 8.119 -6.643 1.00 0.00 N ATOM 458 CA ILE X 34 5.195 6.752 -7.055 1.00 0.00 C ATOM 459 C ILE X 34 5.311 5.836 -5.840 1.00 0.00 C ATOM 460 O ILE X 34 6.344 5.817 -5.167 1.00 0.00 O ATOM 461 CB ILE X 34 6.178 6.254 -8.142 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.286 7.260 -9.292 1.00 0.00 C ATOM 463 CG2 ILE X 34 5.724 4.902 -8.672 1.00 0.00 C ATOM 464 CD1 ILE X 34 7.315 6.882 -10.336 1.00 0.00 C ATOM 0 H ILE X 34 6.206 8.202 -5.950 1.00 0.00 H new ATOM 0 HA ILE X 34 4.191 6.731 -7.478 1.00 0.00 H new ATOM 0 HB ILE X 34 7.164 6.151 -7.689 1.00 0.00 H new ATOM 0 HG12 ILE X 34 5.312 7.355 -9.772 1.00 0.00 H new ATOM 0 HG13 ILE X 34 6.538 8.239 -8.884 1.00 0.00 H new ATOM 0 HG21 ILE X 34 6.421 4.558 -9.436 1.00 0.00 H new ATOM 0 HG22 ILE X 34 5.697 4.181 -7.855 1.00 0.00 H new ATOM 0 HG23 ILE X 34 4.728 4.997 -9.105 1.00 0.00 H new ATOM 0 HD11 ILE X 34 7.335 7.641 -11.118 1.00 0.00 H new ATOM 0 HD12 ILE X 34 8.298 6.815 -9.870 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.054 5.918 -10.772 1.00 0.00 H new ATOM 476 N CYS X 35 4.253 5.096 -5.553 1.00 0.00 N ATOM 477 CA CYS X 35 4.237 4.185 -4.413 1.00 0.00 C ATOM 478 C CYS X 35 5.243 3.054 -4.596 1.00 0.00 C ATOM 479 O CYS X 35 5.289 2.403 -5.640 1.00 0.00 O ATOM 480 CB CYS X 35 2.823 3.620 -4.212 1.00 0.00 C ATOM 481 SG CYS X 35 2.733 1.856 -3.727 1.00 0.00 S ATOM 0 H CYS X 35 3.389 5.106 -6.095 1.00 0.00 H new ATOM 0 HA CYS X 35 4.525 4.745 -3.524 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.320 4.214 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.264 3.752 -5.138 1.00 0.00 H new ATOM 486 N HIS X 36 6.031 2.820 -3.559 1.00 0.00 N ATOM 487 CA HIS X 36 7.024 1.761 -3.556 1.00 0.00 C ATOM 488 C HIS X 36 6.960 1.053 -2.216 1.00 0.00 C ATOM 489 O HIS X 36 7.071 1.681 -1.166 1.00 0.00 O ATOM 490 CB HIS X 36 8.437 2.304 -3.798 1.00 0.00 C ATOM 491 CG HIS X 36 8.602 3.019 -5.104 1.00 0.00 C ATOM 492 ND1 HIS X 36 8.267 2.467 -6.321 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.075 4.255 -5.374 1.00 0.00 C ATOM 494 CE1 HIS X 36 8.529 3.334 -7.280 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.021 4.428 -6.733 1.00 0.00 N ATOM 0 H HIS X 36 5.999 3.361 -2.695 1.00 0.00 H new ATOM 0 HA HIS X 36 6.804 1.068 -4.368 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.697 2.985 -2.988 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.145 1.476 -3.757 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.431 4.975 -4.652 1.00 0.00 H new ATOM 0 HE1 HIS X 36 8.368 3.174 -8.336 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.313 5.265 -7.238 1.00 0.00 H new ATOM 504 N CYS X 37 6.739 -0.242 -2.258 1.00 0.00 N ATOM 505 CA CYS X 37 6.614 -1.039 -1.052 1.00 0.00 C ATOM 506 C CYS X 37 7.970 -1.425 -0.484 1.00 0.00 C ATOM 507 O CYS X 37 8.994 -1.314 -1.163 1.00 0.00 O ATOM 508 CB CYS X 37 5.795 -2.278 -1.360 1.00 0.00 C ATOM 509 SG CYS X 37 4.210 -1.903 -2.165 1.00 0.00 S ATOM 0 H CYS X 37 6.641 -0.773 -3.123 1.00 0.00 H new ATOM 0 HA CYS X 37 6.111 -0.440 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.375 -2.939 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.606 -2.821 -0.434 1.00 0.00 H new ATOM 514 N ARG X 38 7.969 -1.880 0.763 1.00 0.00 N ATOM 515 CA ARG X 38 9.194 -2.286 1.424 1.00 0.00 C ATOM 516 C ARG X 38 8.901 -3.359 2.467 1.00 0.00 C ATOM 517 O ARG X 38 7.820 -3.379 3.062 1.00 0.00 O ATOM 518 CB ARG X 38 9.877 -1.077 2.078 1.00 0.00 C ATOM 519 CG ARG X 38 9.261 -0.651 3.403 1.00 0.00 C ATOM 520 CD ARG X 38 9.796 0.697 3.858 1.00 0.00 C ATOM 521 NE ARG X 38 9.517 0.950 5.270 1.00 0.00 N ATOM 522 CZ ARG X 38 9.351 2.166 5.791 1.00 0.00 C ATOM 523 NH1 ARG X 38 9.372 3.234 5.002 1.00 0.00 N ATOM 524 NH2 ARG X 38 9.169 2.313 7.098 1.00 0.00 N ATOM 0 H ARG X 38 7.129 -1.976 1.334 1.00 0.00 H new ATOM 0 HA ARG X 38 9.870 -2.702 0.677 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.929 -1.312 2.239 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.840 -0.235 1.386 1.00 0.00 H new ATOM 0 HG2 ARG X 38 8.177 -0.598 3.301 1.00 0.00 H new ATOM 0 HG3 ARG X 38 9.473 -1.403 4.163 1.00 0.00 H new ATOM 0 HD2 ARG X 38 10.872 0.735 3.689 1.00 0.00 H new ATOM 0 HD3 ARG X 38 9.350 1.487 3.253 1.00 0.00 H new ATOM 0 HE ARG X 38 9.445 0.147 5.895 1.00 0.00 H new ATOM 0 HH11 ARG X 38 9.515 3.124 3.998 1.00 0.00 H new ATOM 0 HH12 ARG X 38 9.245 4.165 5.400 1.00 0.00 H new ATOM 0 HH21 ARG X 38 9.156 1.494 7.706 1.00 0.00 H new ATOM 0 HH22 ARG X 38 9.042 3.245 7.494 1.00 0.00 H new ATOM 538 N ASP X 39 9.873 -4.241 2.664 1.00 0.00 N ATOM 539 CA ASP X 39 9.783 -5.343 3.622 1.00 0.00 C ATOM 540 C ASP X 39 8.624 -6.280 3.314 1.00 0.00 C ATOM 541 O ASP X 39 7.522 -6.148 3.856 1.00 0.00 O ATOM 542 CB ASP X 39 9.693 -4.837 5.064 1.00 0.00 C ATOM 543 CG ASP X 39 11.010 -4.304 5.592 1.00 0.00 C ATOM 544 OD1 ASP X 39 11.995 -4.240 4.822 1.00 0.00 O ATOM 545 OD2 ASP X 39 11.068 -3.937 6.786 1.00 0.00 O ATOM 0 H ASP X 39 10.758 -4.213 2.158 1.00 0.00 H new ATOM 0 HA ASP X 39 10.707 -5.913 3.519 1.00 0.00 H new ATOM 0 HB2 ASP X 39 8.941 -4.050 5.120 1.00 0.00 H new ATOM 0 HB3 ASP X 39 9.353 -5.649 5.707 1.00 0.00 H new ATOM 550 N LYS X 40 8.898 -7.241 2.455 1.00 0.00 N ATOM 551 CA LYS X 40 7.924 -8.242 2.065 1.00 0.00 C ATOM 552 C LYS X 40 7.998 -9.425 3.022 1.00 0.00 C ATOM 553 O LYS X 40 9.088 -9.932 3.299 1.00 0.00 O ATOM 554 CB LYS X 40 8.202 -8.696 0.625 1.00 0.00 C ATOM 555 CG LYS X 40 7.450 -9.948 0.190 1.00 0.00 C ATOM 556 CD LYS X 40 5.947 -9.742 0.175 1.00 0.00 C ATOM 557 CE LYS X 40 5.223 -10.960 -0.382 1.00 0.00 C ATOM 558 NZ LYS X 40 5.443 -12.181 0.441 1.00 0.00 N ATOM 0 H LYS X 40 9.807 -7.351 2.005 1.00 0.00 H new ATOM 0 HA LYS X 40 6.921 -7.817 2.110 1.00 0.00 H new ATOM 0 HB2 LYS X 40 7.946 -7.882 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.272 -8.876 0.516 1.00 0.00 H new ATOM 0 HG2 LYS X 40 7.784 -10.242 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.695 -10.769 0.864 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.596 -9.540 1.187 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.705 -8.866 -0.427 1.00 0.00 H new ATOM 0 HE2 LYS X 40 4.155 -10.750 -0.436 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.563 -11.146 -1.401 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 6.013 -12.864 -0.097 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.944 -11.925 1.316 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 4.526 -12.608 0.680 1.00 0.00 H new ATOM 572 N PHE X 41 6.846 -9.861 3.521 1.00 0.00 N ATOM 573 CA PHE X 41 6.792 -10.996 4.435 1.00 0.00 C ATOM 574 C PHE X 41 7.344 -12.238 3.752 1.00 0.00 C ATOM 575 O PHE X 41 8.076 -13.004 4.406 1.00 0.00 O ATOM 576 CB PHE X 41 5.357 -11.268 4.895 1.00 0.00 C ATOM 577 CG PHE X 41 4.854 -10.343 5.970 1.00 0.00 C ATOM 578 CD1 PHE X 41 5.048 -8.974 5.887 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.175 -10.852 7.064 1.00 0.00 C ATOM 580 CE1 PHE X 41 4.577 -8.134 6.876 1.00 0.00 C ATOM 581 CE2 PHE X 41 3.700 -10.016 8.055 1.00 0.00 C ATOM 582 CZ PHE X 41 3.902 -8.656 7.960 1.00 0.00 C ATOM 583 OXT PHE X 41 7.048 -12.435 2.553 1.00 0.00 O ATOM 0 H PHE X 41 5.939 -9.446 3.308 1.00 0.00 H new ATOM 0 HA PHE X 41 7.397 -10.753 5.308 1.00 0.00 H new ATOM 0 HB2 PHE X 41 4.694 -11.195 4.033 1.00 0.00 H new ATOM 0 HB3 PHE X 41 5.295 -12.293 5.259 1.00 0.00 H new ATOM 0 HD1 PHE X 41 5.573 -8.559 5.039 1.00 0.00 H new ATOM 0 HD2 PHE X 41 4.015 -11.917 7.143 1.00 0.00 H new ATOM 0 HE1 PHE X 41 4.737 -7.069 6.801 1.00 0.00 H new ATOM 0 HE2 PHE X 41 3.171 -10.427 8.902 1.00 0.00 H new ATOM 0 HZ PHE X 41 3.532 -7.999 8.734 1.00 0.00 H new TER 593 PHE X 41