USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 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 28 HIS : no HD1:sc= -1.54 K(o=-0.92,f=-13!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0.619 USER MOD Set 2.1: A 3 SER OG : rot 134:sc= 0.144! USER MOD Set 2.2: A 4 THR OG1 : rot 93:sc= 1.32 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -149:sc= -0.46 (180deg=-1.83) USER MOD Single : A 33 ASN : amide:sc= -0.172 K(o=-0.17,f=-2.5!) USER MOD Single : A 34 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.13) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -59:sc= 0.992 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 8.876 11.414 -3.199 1.00 0.00 N ATOM 2 CA TRP A 1 8.237 10.389 -4.074 1.00 0.00 C ATOM 3 C TRP A 1 6.738 10.289 -3.762 1.00 0.00 C ATOM 4 O TRP A 1 5.961 11.141 -4.147 1.00 0.00 O ATOM 5 CB TRP A 1 8.956 9.083 -3.738 1.00 0.00 C ATOM 6 CG TRP A 1 8.386 7.979 -4.567 1.00 0.00 C ATOM 7 CD1 TRP A 1 7.833 8.135 -5.791 1.00 0.00 C ATOM 8 CD2 TRP A 1 8.301 6.560 -4.255 1.00 0.00 C ATOM 9 NE1 TRP A 1 7.414 6.900 -6.252 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.682 5.897 -5.341 1.00 0.00 C ATOM 11 CE3 TRP A 1 8.698 5.790 -3.147 1.00 0.00 C ATOM 12 CZ2 TRP A 1 7.464 4.519 -5.328 1.00 0.00 C ATOM 13 CZ3 TRP A 1 8.481 4.403 -3.131 1.00 0.00 C ATOM 14 CH2 TRP A 1 7.865 3.769 -4.219 1.00 0.00 C ATOM 0 H1 TRP A 1 9.891 11.474 -3.418 1.00 0.00 H new ATOM 0 H2 TRP A 1 8.431 12.339 -3.366 1.00 0.00 H new ATOM 0 H3 TRP A 1 8.753 11.145 -2.202 1.00 0.00 H new ATOM 0 HA TRP A 1 8.319 10.633 -5.133 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.024 9.183 -3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 1 8.842 8.854 -2.678 1.00 0.00 H new ATOM 0 HD1 TRP A 1 7.735 9.070 -6.322 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.963 6.749 -7.154 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.173 6.269 -2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 6.989 4.035 -6.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 8.790 3.821 -2.275 1.00 0.00 H new ATOM 0 HH2 TRP A 1 7.700 2.702 -4.200 1.00 0.00 H new ATOM 27 N CYS A 2 6.319 9.264 -3.065 1.00 0.00 N ATOM 28 CA CYS A 2 4.872 9.133 -2.736 1.00 0.00 C ATOM 29 C CYS A 2 4.632 9.539 -1.278 1.00 0.00 C ATOM 30 O CYS A 2 5.560 9.782 -0.533 1.00 0.00 O ATOM 31 CB CYS A 2 4.543 7.654 -2.953 1.00 0.00 C ATOM 32 SG CYS A 2 5.282 6.660 -1.633 1.00 0.00 S ATOM 0 H CYS A 2 6.915 8.516 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 2 4.244 9.776 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.463 7.511 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.920 7.327 -3.922 1.00 0.00 H new ATOM 37 N SER A 3 3.398 9.619 -0.867 1.00 0.00 N ATOM 38 CA SER A 3 3.110 10.014 0.541 1.00 0.00 C ATOM 39 C SER A 3 2.591 8.811 1.335 1.00 0.00 C ATOM 40 O SER A 3 3.355 8.055 1.903 1.00 0.00 O ATOM 41 CB SER A 3 2.039 11.097 0.435 1.00 0.00 C ATOM 42 OG SER A 3 0.847 10.530 -0.092 1.00 0.00 O ATOM 0 H SER A 3 2.578 9.429 -1.443 1.00 0.00 H new ATOM 0 HA SER A 3 3.999 10.372 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.846 11.531 1.416 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.386 11.906 -0.208 1.00 0.00 H new ATOM 0 HG SER A 3 0.080 10.828 0.440 1.00 0.00 H new ATOM 48 N THR A 4 1.299 8.627 1.383 1.00 0.00 N ATOM 49 CA THR A 4 0.738 7.473 2.143 1.00 0.00 C ATOM 50 C THR A 4 1.281 6.153 1.588 1.00 0.00 C ATOM 51 O THR A 4 0.622 5.470 0.829 1.00 0.00 O ATOM 52 CB THR A 4 -0.775 7.557 1.937 1.00 0.00 C ATOM 53 OG1 THR A 4 -1.053 8.323 0.774 1.00 0.00 O ATOM 54 CG2 THR A 4 -1.420 8.221 3.153 1.00 0.00 C ATOM 0 H THR A 4 0.608 9.225 0.929 1.00 0.00 H new ATOM 0 HA THR A 4 1.009 7.508 3.198 1.00 0.00 H new ATOM 0 HB THR A 4 -1.181 6.553 1.815 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.128 7.727 -0.000 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.498 8.281 3.006 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.208 7.631 4.045 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.015 9.225 3.277 1.00 0.00 H new ATOM 62 N CYS A 5 2.478 5.789 1.961 1.00 0.00 N ATOM 63 CA CYS A 5 3.060 4.512 1.454 1.00 0.00 C ATOM 64 C CYS A 5 3.468 3.613 2.626 1.00 0.00 C ATOM 65 O CYS A 5 3.569 4.053 3.754 1.00 0.00 O ATOM 66 CB CYS A 5 4.288 4.931 0.645 1.00 0.00 C ATOM 67 SG CYS A 5 3.766 5.486 -0.996 1.00 0.00 S ATOM 0 H CYS A 5 3.077 6.319 2.594 1.00 0.00 H new ATOM 0 HA CYS A 5 2.350 3.944 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.820 5.731 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.981 4.094 0.555 1.00 0.00 H new ATOM 72 N LEU A 6 3.706 2.355 2.366 1.00 0.00 N ATOM 73 CA LEU A 6 4.109 1.429 3.465 1.00 0.00 C ATOM 74 C LEU A 6 5.525 0.907 3.225 1.00 0.00 C ATOM 75 O LEU A 6 6.035 0.949 2.123 1.00 0.00 O ATOM 76 CB LEU A 6 3.113 0.272 3.406 1.00 0.00 C ATOM 77 CG LEU A 6 1.702 0.799 3.648 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.701 -0.353 3.541 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.622 1.415 5.045 1.00 0.00 C ATOM 0 H LEU A 6 3.639 1.929 1.442 1.00 0.00 H new ATOM 0 HA LEU A 6 4.104 1.927 4.435 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.167 -0.219 2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.366 -0.477 4.156 1.00 0.00 H new ATOM 0 HG LEU A 6 1.464 1.557 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.307 0.024 3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.758 -0.793 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.938 -1.111 4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.614 1.792 5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.860 0.657 5.791 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.335 2.236 5.122 1.00 0.00 H new ATOM 91 N ASP A 7 6.157 0.399 4.244 1.00 0.00 N ATOM 92 CA ASP A 7 7.532 -0.143 4.070 1.00 0.00 C ATOM 93 C ASP A 7 7.454 -1.632 3.724 1.00 0.00 C ATOM 94 O ASP A 7 8.442 -2.339 3.742 1.00 0.00 O ATOM 95 CB ASP A 7 8.216 0.063 5.422 1.00 0.00 C ATOM 96 CG ASP A 7 9.496 -0.773 5.481 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.491 -0.338 4.927 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.458 -1.835 6.080 1.00 0.00 O ATOM 0 H ASP A 7 5.781 0.336 5.190 1.00 0.00 H new ATOM 0 HA ASP A 7 8.079 0.349 3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.451 1.118 5.565 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.543 -0.226 6.229 1.00 0.00 H new ATOM 103 N LEU A 8 6.280 -2.114 3.409 1.00 0.00 N ATOM 104 CA LEU A 8 6.139 -3.559 3.063 1.00 0.00 C ATOM 105 C LEU A 8 6.054 -3.735 1.547 1.00 0.00 C ATOM 106 O LEU A 8 5.620 -2.856 0.830 1.00 0.00 O ATOM 107 CB LEU A 8 4.838 -4.003 3.734 1.00 0.00 C ATOM 108 CG LEU A 8 4.901 -3.680 5.229 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.485 -3.635 5.806 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.710 -4.762 5.950 1.00 0.00 C ATOM 0 H LEU A 8 5.416 -1.572 3.376 1.00 0.00 H new ATOM 0 HA LEU A 8 6.991 -4.150 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.989 -3.496 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.687 -5.073 3.588 1.00 0.00 H new ATOM 0 HG LEU A 8 5.380 -2.711 5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.533 -3.405 6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.908 -2.865 5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.004 -4.603 5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.756 -4.533 7.015 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.231 -5.730 5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.720 -4.793 5.542 1.00 0.00 H new ATOM 122 N ALA A 9 6.473 -4.867 1.057 1.00 0.00 N ATOM 123 CA ALA A 9 6.428 -5.109 -0.410 1.00 0.00 C ATOM 124 C ALA A 9 4.982 -5.329 -0.870 1.00 0.00 C ATOM 125 O ALA A 9 4.094 -5.546 -0.070 1.00 0.00 O ATOM 126 CB ALA A 9 7.258 -6.373 -0.614 1.00 0.00 C ATOM 0 H ALA A 9 6.846 -5.638 1.612 1.00 0.00 H new ATOM 0 HA ALA A 9 6.812 -4.267 -0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.279 -6.627 -1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.275 -6.201 -0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.813 -7.195 -0.053 1.00 0.00 H new ATOM 132 N CYS A 10 4.740 -5.275 -2.152 1.00 0.00 N ATOM 133 CA CYS A 10 3.351 -5.483 -2.656 1.00 0.00 C ATOM 134 C CYS A 10 3.185 -6.917 -3.174 1.00 0.00 C ATOM 135 O CYS A 10 4.029 -7.766 -2.960 1.00 0.00 O ATOM 136 CB CYS A 10 3.180 -4.463 -3.792 1.00 0.00 C ATOM 137 SG CYS A 10 3.999 -5.064 -5.295 1.00 0.00 S ATOM 0 H CYS A 10 5.441 -5.096 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 10 2.601 -5.344 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.120 -4.298 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.603 -3.503 -3.497 1.00 0.00 H new ATOM 142 N GLY A 11 2.107 -7.189 -3.855 1.00 0.00 N ATOM 143 CA GLY A 11 1.891 -8.564 -4.390 1.00 0.00 C ATOM 144 C GLY A 11 0.409 -8.929 -4.295 1.00 0.00 C ATOM 145 O GLY A 11 -0.077 -9.782 -5.011 1.00 0.00 O ATOM 0 H GLY A 11 1.366 -6.520 -4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.222 -8.617 -5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.489 -9.281 -3.827 1.00 0.00 H new ATOM 149 N ALA A 12 -0.315 -8.293 -3.415 1.00 0.00 N ATOM 150 CA ALA A 12 -1.765 -8.611 -3.278 1.00 0.00 C ATOM 151 C ALA A 12 -2.509 -7.433 -2.647 1.00 0.00 C ATOM 152 O ALA A 12 -2.257 -7.063 -1.517 1.00 0.00 O ATOM 153 CB ALA A 12 -1.816 -9.829 -2.356 1.00 0.00 C ATOM 0 H ALA A 12 0.033 -7.569 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.237 -8.806 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.853 -10.127 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.264 -10.652 -2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.367 -9.577 -1.395 1.00 0.00 H new ATOM 159 N SER A 13 -3.428 -6.845 -3.363 1.00 0.00 N ATOM 160 CA SER A 13 -4.188 -5.698 -2.793 1.00 0.00 C ATOM 161 C SER A 13 -4.597 -6.018 -1.353 1.00 0.00 C ATOM 162 O SER A 13 -4.617 -5.158 -0.494 1.00 0.00 O ATOM 163 CB SER A 13 -5.419 -5.551 -3.686 1.00 0.00 C ATOM 164 OG SER A 13 -6.553 -6.089 -3.018 1.00 0.00 O ATOM 0 H SER A 13 -3.684 -7.108 -4.314 1.00 0.00 H new ATOM 0 HA SER A 13 -3.602 -4.779 -2.765 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.587 -4.500 -3.923 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.260 -6.069 -4.632 1.00 0.00 H new ATOM 0 HG SER A 13 -7.344 -5.994 -3.588 1.00 0.00 H new ATOM 170 N ARG A 14 -4.913 -7.255 -1.082 1.00 0.00 N ATOM 171 CA ARG A 14 -5.309 -7.636 0.302 1.00 0.00 C ATOM 172 C ARG A 14 -4.082 -7.618 1.217 1.00 0.00 C ATOM 173 O ARG A 14 -4.167 -7.273 2.379 1.00 0.00 O ATOM 174 CB ARG A 14 -5.875 -9.050 0.175 1.00 0.00 C ATOM 175 CG ARG A 14 -7.227 -8.990 -0.537 1.00 0.00 C ATOM 176 CD ARG A 14 -8.276 -8.393 0.406 1.00 0.00 C ATOM 177 NE ARG A 14 -8.718 -7.133 -0.253 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.823 -6.547 0.128 1.00 0.00 C ATOM 179 NH1 ARG A 14 -10.543 -7.062 1.087 1.00 0.00 N ATOM 180 NH2 ARG A 14 -10.209 -5.444 -0.452 1.00 0.00 N ATOM 0 H ARG A 14 -4.914 -8.018 -1.759 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.037 -6.950 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.184 -9.682 -0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.990 -9.498 1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.148 -8.384 -1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.530 -9.989 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.112 -9.077 0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.854 -8.195 1.391 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.158 -6.727 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.244 -7.925 1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.404 -6.602 1.381 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.649 -5.039 -1.202 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.071 -4.986 -0.155 1.00 0.00 H new ATOM 194 N GLU A 15 -2.937 -7.976 0.700 1.00 0.00 N ATOM 195 CA GLU A 15 -1.708 -7.962 1.542 1.00 0.00 C ATOM 196 C GLU A 15 -1.477 -6.546 2.072 1.00 0.00 C ATOM 197 O GLU A 15 -1.234 -6.342 3.245 1.00 0.00 O ATOM 198 CB GLU A 15 -0.576 -8.384 0.605 1.00 0.00 C ATOM 199 CG GLU A 15 0.588 -8.944 1.426 1.00 0.00 C ATOM 200 CD GLU A 15 1.841 -8.105 1.170 1.00 0.00 C ATOM 201 OE1 GLU A 15 2.328 -8.131 0.051 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.291 -7.450 2.095 1.00 0.00 O ATOM 0 H GLU A 15 -2.801 -8.276 -0.265 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.777 -8.626 2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.934 -9.136 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.241 -7.531 0.015 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.339 -8.931 2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.772 -9.984 1.155 1.00 0.00 H new ATOM 209 N CYS A 16 -1.572 -5.562 1.218 1.00 0.00 N ATOM 210 CA CYS A 16 -1.381 -4.158 1.680 1.00 0.00 C ATOM 211 C CYS A 16 -2.650 -3.690 2.395 1.00 0.00 C ATOM 212 O CYS A 16 -2.651 -2.707 3.108 1.00 0.00 O ATOM 213 CB CYS A 16 -1.149 -3.328 0.414 1.00 0.00 C ATOM 214 SG CYS A 16 -0.011 -4.195 -0.702 1.00 0.00 S ATOM 0 H CYS A 16 -1.773 -5.670 0.224 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.546 -4.060 2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.098 -3.148 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.739 -2.354 0.679 1.00 0.00 H new ATOM 219 N TYR A 17 -3.731 -4.400 2.212 1.00 0.00 N ATOM 220 CA TYR A 17 -5.008 -4.017 2.879 1.00 0.00 C ATOM 221 C TYR A 17 -4.855 -4.134 4.397 1.00 0.00 C ATOM 222 O TYR A 17 -5.179 -3.228 5.139 1.00 0.00 O ATOM 223 CB TYR A 17 -6.028 -5.029 2.355 1.00 0.00 C ATOM 224 CG TYR A 17 -7.419 -4.642 2.793 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.750 -4.633 4.153 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.382 -4.303 1.836 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.044 -4.284 4.555 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.676 -3.953 2.237 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.007 -3.943 3.598 1.00 0.00 C ATOM 230 OH TYR A 17 -11.284 -3.600 3.995 1.00 0.00 O ATOM 0 H TYR A 17 -3.784 -5.233 1.626 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.307 -2.990 2.670 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.981 -5.074 1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.786 -6.025 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.007 -4.895 4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.126 -4.312 0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.300 -4.278 5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.419 -3.691 1.498 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.827 -3.390 3.206 1.00 0.00 H new ATOM 240 N ASP A 18 -4.356 -5.246 4.861 1.00 0.00 N ATOM 241 CA ASP A 18 -4.172 -5.431 6.329 1.00 0.00 C ATOM 242 C ASP A 18 -3.387 -4.255 6.927 1.00 0.00 C ATOM 243 O ASP A 18 -3.834 -3.630 7.869 1.00 0.00 O ATOM 244 CB ASP A 18 -3.379 -6.731 6.466 1.00 0.00 C ATOM 245 CG ASP A 18 -4.043 -7.627 7.513 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.954 -7.300 8.685 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.629 -8.623 7.126 1.00 0.00 O ATOM 0 H ASP A 18 -4.067 -6.037 4.286 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.123 -5.473 6.859 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.336 -7.246 5.506 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.351 -6.513 6.757 1.00 0.00 H new ATOM 252 N PRO A 19 -2.237 -3.992 6.361 1.00 0.00 N ATOM 253 CA PRO A 19 -1.382 -2.878 6.851 1.00 0.00 C ATOM 254 C PRO A 19 -2.024 -1.521 6.546 1.00 0.00 C ATOM 255 O PRO A 19 -2.232 -0.711 7.428 1.00 0.00 O ATOM 256 CB PRO A 19 -0.085 -3.049 6.064 1.00 0.00 C ATOM 257 CG PRO A 19 -0.482 -3.794 4.833 1.00 0.00 C ATOM 258 CD PRO A 19 -1.623 -4.692 5.225 1.00 0.00 C ATOM 0 HA PRO A 19 -1.233 -2.904 7.930 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.358 -2.084 5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.657 -3.603 6.639 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.784 -3.106 4.044 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.354 -4.376 4.446 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.330 -4.824 4.406 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.273 -5.685 5.507 1.00 0.00 H new ATOM 266 N CYS A 20 -2.336 -1.266 5.306 1.00 0.00 N ATOM 267 CA CYS A 20 -2.961 0.040 4.947 1.00 0.00 C ATOM 268 C CYS A 20 -4.179 0.290 5.833 1.00 0.00 C ATOM 269 O CYS A 20 -4.444 1.400 6.249 1.00 0.00 O ATOM 270 CB CYS A 20 -3.383 -0.110 3.485 1.00 0.00 C ATOM 271 SG CYS A 20 -3.634 1.527 2.756 1.00 0.00 S ATOM 0 H CYS A 20 -2.186 -1.905 4.525 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.281 0.881 5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.619 -0.654 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.301 -0.694 3.419 1.00 0.00 H new ATOM 276 N PHE A 21 -4.917 -0.742 6.130 1.00 0.00 N ATOM 277 CA PHE A 21 -6.118 -0.573 6.998 1.00 0.00 C ATOM 278 C PHE A 21 -5.678 -0.303 8.436 1.00 0.00 C ATOM 279 O PHE A 21 -6.353 0.372 9.188 1.00 0.00 O ATOM 280 CB PHE A 21 -6.875 -1.898 6.902 1.00 0.00 C ATOM 281 CG PHE A 21 -8.058 -1.872 7.841 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.297 -1.394 7.396 1.00 0.00 C ATOM 283 CD2 PHE A 21 -7.916 -2.328 9.158 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.393 -1.371 8.268 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.013 -2.306 10.029 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.251 -1.827 9.584 1.00 0.00 C ATOM 0 H PHE A 21 -4.742 -1.695 5.810 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.742 0.265 6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.213 -2.063 5.879 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.214 -2.726 7.156 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.407 -1.043 6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.961 -2.697 9.502 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.348 -1.001 7.925 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.904 -2.659 11.044 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.096 -1.809 10.256 1.00 0.00 H new ATOM 296 N LYS A 22 -4.545 -0.819 8.822 1.00 0.00 N ATOM 297 CA LYS A 22 -4.055 -0.582 10.208 1.00 0.00 C ATOM 298 C LYS A 22 -3.250 0.720 10.254 1.00 0.00 C ATOM 299 O LYS A 22 -3.148 1.364 11.279 1.00 0.00 O ATOM 300 CB LYS A 22 -3.164 -1.786 10.527 1.00 0.00 C ATOM 301 CG LYS A 22 -3.817 -2.629 11.625 1.00 0.00 C ATOM 302 CD LYS A 22 -4.267 -3.972 11.045 1.00 0.00 C ATOM 303 CE LYS A 22 -3.393 -5.096 11.616 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.342 -6.172 12.027 1.00 0.00 N ATOM 0 H LYS A 22 -3.938 -1.394 8.238 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.866 -0.483 10.929 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.015 -2.389 9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.180 -1.448 10.851 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.112 -2.792 12.440 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.672 -2.098 12.045 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.314 -4.152 11.288 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.191 -3.954 9.958 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.686 -5.460 10.870 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.807 -4.744 12.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.809 -6.971 12.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.998 -5.801 12.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.881 -6.495 11.198 1.00 0.00 H new ATOM 318 N ALA A 23 -2.680 1.112 9.145 1.00 0.00 N ATOM 319 CA ALA A 23 -1.881 2.373 9.116 1.00 0.00 C ATOM 320 C ALA A 23 -2.768 3.567 8.745 1.00 0.00 C ATOM 321 O ALA A 23 -3.065 4.412 9.567 1.00 0.00 O ATOM 322 CB ALA A 23 -0.823 2.144 8.037 1.00 0.00 C ATOM 0 H ALA A 23 -2.733 0.613 8.257 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.440 2.598 10.087 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.192 3.029 7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.209 1.284 8.306 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.313 1.955 7.082 1.00 0.00 H new ATOM 328 N PHE A 24 -3.181 3.649 7.509 1.00 0.00 N ATOM 329 CA PHE A 24 -4.036 4.793 7.079 1.00 0.00 C ATOM 330 C PHE A 24 -5.505 4.530 7.428 1.00 0.00 C ATOM 331 O PHE A 24 -6.331 5.419 7.375 1.00 0.00 O ATOM 332 CB PHE A 24 -3.839 4.879 5.564 1.00 0.00 C ATOM 333 CG PHE A 24 -2.371 5.072 5.266 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.624 5.996 6.007 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.755 4.327 4.252 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.263 6.175 5.736 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.393 4.507 3.981 1.00 0.00 C ATOM 338 CZ PHE A 24 0.353 5.431 4.723 1.00 0.00 C ATOM 0 H PHE A 24 -2.963 2.972 6.778 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.766 5.723 7.579 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.203 3.970 5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.418 5.708 5.156 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.099 6.571 6.788 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.330 3.614 3.680 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.312 6.887 6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.082 3.933 3.199 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.403 5.570 4.514 1.00 0.00 H new ATOM 348 N GLY A 25 -5.838 3.321 7.792 1.00 0.00 N ATOM 349 CA GLY A 25 -7.252 3.014 8.152 1.00 0.00 C ATOM 350 C GLY A 25 -8.015 2.538 6.915 1.00 0.00 C ATOM 351 O GLY A 25 -8.723 1.551 6.954 1.00 0.00 O ATOM 0 H GLY A 25 -5.193 2.534 7.856 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.281 2.246 8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.731 3.901 8.566 1.00 0.00 H new ATOM 355 N ARG A 26 -7.886 3.232 5.817 1.00 0.00 N ATOM 356 CA ARG A 26 -8.614 2.812 4.586 1.00 0.00 C ATOM 357 C ARG A 26 -7.725 1.910 3.725 1.00 0.00 C ATOM 358 O ARG A 26 -6.753 2.351 3.143 1.00 0.00 O ATOM 359 CB ARG A 26 -8.935 4.114 3.850 1.00 0.00 C ATOM 360 CG ARG A 26 -9.482 5.143 4.843 1.00 0.00 C ATOM 361 CD ARG A 26 -10.173 6.272 4.078 1.00 0.00 C ATOM 362 NE ARG A 26 -11.350 6.639 4.912 1.00 0.00 N ATOM 363 CZ ARG A 26 -12.358 5.814 5.023 1.00 0.00 C ATOM 364 NH1 ARG A 26 -12.333 4.660 4.411 1.00 0.00 N ATOM 365 NH2 ARG A 26 -13.392 6.145 5.749 1.00 0.00 N ATOM 0 H ARG A 26 -7.310 4.068 5.719 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.515 2.242 4.814 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.038 4.501 3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.666 3.928 3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.187 4.667 5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.671 5.544 5.451 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.505 7.123 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.480 5.945 3.084 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.370 7.536 5.398 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.525 4.401 3.845 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.121 4.019 4.500 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.412 7.045 6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.180 5.503 5.837 1.00 0.00 H new ATOM 379 N ALA A 27 -8.052 0.650 3.640 1.00 0.00 N ATOM 380 CA ALA A 27 -7.228 -0.282 2.818 1.00 0.00 C ATOM 381 C ALA A 27 -7.397 0.036 1.330 1.00 0.00 C ATOM 382 O ALA A 27 -7.972 -0.729 0.582 1.00 0.00 O ATOM 383 CB ALA A 27 -7.771 -1.675 3.134 1.00 0.00 C ATOM 0 H ALA A 27 -8.855 0.225 4.104 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.164 -0.200 3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.214 -2.420 2.566 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.661 -1.875 4.200 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.825 -1.725 2.862 1.00 0.00 H new ATOM 389 N HIS A 28 -6.898 1.160 0.898 1.00 0.00 N ATOM 390 CA HIS A 28 -7.025 1.533 -0.540 1.00 0.00 C ATOM 391 C HIS A 28 -5.676 2.028 -1.068 1.00 0.00 C ATOM 392 O HIS A 28 -5.254 3.131 -0.778 1.00 0.00 O ATOM 393 CB HIS A 28 -8.062 2.656 -0.565 1.00 0.00 C ATOM 394 CG HIS A 28 -8.378 3.023 -1.989 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.535 2.598 -2.623 1.00 0.00 N ATOM 396 CD2 HIS A 28 -7.700 3.778 -2.914 1.00 0.00 C ATOM 397 CE1 HIS A 28 -9.518 3.095 -3.873 1.00 0.00 C ATOM 398 NE2 HIS A 28 -8.421 3.822 -4.103 1.00 0.00 N ATOM 0 H HIS A 28 -6.406 1.839 1.479 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.324 0.693 -1.167 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.969 2.338 -0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.682 3.527 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -6.751 4.264 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.297 2.927 -4.602 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.167 4.305 -4.965 1.00 0.00 H new ATOM 406 N GLY A 29 -4.988 1.222 -1.831 1.00 0.00 N ATOM 407 CA GLY A 29 -3.663 1.657 -2.358 1.00 0.00 C ATOM 408 C GLY A 29 -3.318 0.880 -3.630 1.00 0.00 C ATOM 409 O GLY A 29 -4.174 0.557 -4.429 1.00 0.00 O ATOM 0 H GLY A 29 -5.284 0.287 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.681 2.726 -2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.893 1.495 -1.604 1.00 0.00 H new ATOM 413 N LYS A 30 -2.061 0.588 -3.823 1.00 0.00 N ATOM 414 CA LYS A 30 -1.638 -0.160 -5.046 1.00 0.00 C ATOM 415 C LYS A 30 -0.190 -0.639 -4.897 1.00 0.00 C ATOM 416 O LYS A 30 0.504 -0.255 -3.981 1.00 0.00 O ATOM 417 CB LYS A 30 -1.742 0.862 -6.177 1.00 0.00 C ATOM 418 CG LYS A 30 -1.989 0.141 -7.504 1.00 0.00 C ATOM 419 CD LYS A 30 -3.350 -0.557 -7.464 1.00 0.00 C ATOM 420 CE LYS A 30 -3.227 -1.950 -8.085 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.226 -1.967 -9.189 1.00 0.00 N ATOM 0 H LYS A 30 -1.304 0.835 -3.185 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.250 -1.043 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.554 1.560 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.825 1.448 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.959 0.854 -8.328 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.200 -0.589 -7.685 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.700 -0.636 -6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.089 0.032 -8.008 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.219 -2.127 -8.461 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.435 -2.729 -7.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.202 -2.892 -9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.176 -1.802 -8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.998 -1.219 -9.875 1.00 0.00 H new ATOM 435 N CYS A 31 0.279 -1.466 -5.792 1.00 0.00 N ATOM 436 CA CYS A 31 1.690 -1.943 -5.687 1.00 0.00 C ATOM 437 C CYS A 31 2.613 -0.989 -6.452 1.00 0.00 C ATOM 438 O CYS A 31 2.491 -0.817 -7.648 1.00 0.00 O ATOM 439 CB CYS A 31 1.697 -3.340 -6.321 1.00 0.00 C ATOM 440 SG CYS A 31 3.395 -3.807 -6.761 1.00 0.00 S ATOM 0 H CYS A 31 -0.248 -1.830 -6.586 1.00 0.00 H new ATOM 0 HA CYS A 31 2.044 -1.976 -4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.279 -4.067 -5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.066 -3.349 -7.209 1.00 0.00 H new ATOM 445 N MET A 32 3.535 -0.368 -5.770 1.00 0.00 N ATOM 446 CA MET A 32 4.463 0.574 -6.459 1.00 0.00 C ATOM 447 C MET A 32 5.907 0.309 -6.021 1.00 0.00 C ATOM 448 O MET A 32 6.196 0.183 -4.848 1.00 0.00 O ATOM 449 CB MET A 32 4.013 1.965 -6.015 1.00 0.00 C ATOM 450 CG MET A 32 4.541 3.010 -7.000 1.00 0.00 C ATOM 451 SD MET A 32 3.328 3.264 -8.320 1.00 0.00 S ATOM 452 CE MET A 32 3.239 5.067 -8.202 1.00 0.00 C ATOM 0 H MET A 32 3.686 -0.471 -4.767 1.00 0.00 H new ATOM 0 HA MET A 32 4.436 0.464 -7.543 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.925 2.010 -5.969 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.383 2.176 -5.012 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.732 3.950 -6.482 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.490 2.680 -7.422 1.00 0.00 H new ATOM 0 HE1 MET A 32 2.239 5.401 -8.480 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.453 5.376 -7.179 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.971 5.512 -8.876 1.00 0.00 H new ATOM 462 N ASN A 33 6.815 0.224 -6.956 1.00 0.00 N ATOM 463 CA ASN A 33 8.238 -0.033 -6.591 1.00 0.00 C ATOM 464 C ASN A 33 8.340 -1.283 -5.712 1.00 0.00 C ATOM 465 O ASN A 33 9.022 -1.293 -4.706 1.00 0.00 O ATOM 466 CB ASN A 33 8.678 1.209 -5.814 1.00 0.00 C ATOM 467 CG ASN A 33 10.175 1.442 -6.025 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.730 1.039 -7.028 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.857 2.082 -5.114 1.00 0.00 N ATOM 0 H ASN A 33 6.633 0.321 -7.955 1.00 0.00 H new ATOM 0 HA ASN A 33 8.865 -0.209 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.113 2.079 -6.149 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.466 1.081 -4.753 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.856 2.244 -5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.391 2.420 -4.272 1.00 0.00 H new ATOM 476 N ASN A 34 7.663 -2.337 -6.082 1.00 0.00 N ATOM 477 CA ASN A 34 7.717 -3.586 -5.267 1.00 0.00 C ATOM 478 C ASN A 34 7.202 -3.318 -3.850 1.00 0.00 C ATOM 479 O ASN A 34 7.470 -4.066 -2.932 1.00 0.00 O ATOM 480 CB ASN A 34 9.195 -3.979 -5.236 1.00 0.00 C ATOM 481 CG ASN A 34 9.758 -3.960 -6.658 1.00 0.00 C ATOM 482 OD1 ASN A 34 10.841 -3.459 -6.888 1.00 0.00 O ATOM 483 ND2 ASN A 34 9.063 -4.489 -7.629 1.00 0.00 N ATOM 0 H ASN A 34 7.075 -2.387 -6.914 1.00 0.00 H new ATOM 0 HA ASN A 34 7.095 -4.377 -5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.753 -3.288 -4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.309 -4.972 -4.802 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.429 -4.482 -8.581 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.154 -4.909 -7.435 1.00 0.00 H new ATOM 490 N LYS A 35 6.462 -2.257 -3.666 1.00 0.00 N ATOM 491 CA LYS A 35 5.930 -1.941 -2.307 1.00 0.00 C ATOM 492 C LYS A 35 4.476 -1.468 -2.403 1.00 0.00 C ATOM 493 O LYS A 35 4.018 -1.052 -3.447 1.00 0.00 O ATOM 494 CB LYS A 35 6.825 -0.818 -1.785 1.00 0.00 C ATOM 495 CG LYS A 35 8.109 -1.417 -1.210 1.00 0.00 C ATOM 496 CD LYS A 35 9.072 -0.290 -0.829 1.00 0.00 C ATOM 497 CE LYS A 35 9.070 -0.107 0.690 1.00 0.00 C ATOM 498 NZ LYS A 35 9.283 1.353 0.902 1.00 0.00 N ATOM 0 H LYS A 35 6.203 -1.595 -4.398 1.00 0.00 H new ATOM 0 HA LYS A 35 5.937 -2.809 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.064 -0.124 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.301 -0.248 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.879 -2.025 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.575 -2.076 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.078 -0.525 -1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.774 0.638 -1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.127 -0.436 1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.860 -0.694 1.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.294 1.558 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.192 1.636 0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.512 1.885 0.450 1.00 0.00 H new ATOM 512 N CYS A 36 3.745 -1.530 -1.323 1.00 0.00 N ATOM 513 CA CYS A 36 2.321 -1.085 -1.362 1.00 0.00 C ATOM 514 C CYS A 36 2.231 0.442 -1.274 1.00 0.00 C ATOM 515 O CYS A 36 2.812 1.061 -0.406 1.00 0.00 O ATOM 516 CB CYS A 36 1.664 -1.718 -0.134 1.00 0.00 C ATOM 517 SG CYS A 36 1.830 -3.521 -0.204 1.00 0.00 S ATOM 0 H CYS A 36 4.070 -1.868 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 36 1.833 -1.383 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.129 -1.337 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.610 -1.443 -0.092 1.00 0.00 H new ATOM 522 N ARG A 37 1.489 1.050 -2.158 1.00 0.00 N ATOM 523 CA ARG A 37 1.337 2.531 -2.122 1.00 0.00 C ATOM 524 C ARG A 37 -0.127 2.876 -1.841 1.00 0.00 C ATOM 525 O ARG A 37 -0.994 2.643 -2.660 1.00 0.00 O ATOM 526 CB ARG A 37 1.747 3.013 -3.515 1.00 0.00 C ATOM 527 CG ARG A 37 1.199 4.423 -3.746 1.00 0.00 C ATOM 528 CD ARG A 37 2.098 5.174 -4.729 1.00 0.00 C ATOM 529 NE ARG A 37 1.154 5.936 -5.593 1.00 0.00 N ATOM 530 CZ ARG A 37 0.357 5.301 -6.410 1.00 0.00 C ATOM 531 NH1 ARG A 37 0.398 3.998 -6.488 1.00 0.00 N ATOM 532 NH2 ARG A 37 -0.486 5.972 -7.148 1.00 0.00 N ATOM 0 H ARG A 37 0.979 0.582 -2.907 1.00 0.00 H new ATOM 0 HA ARG A 37 1.943 3.000 -1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.833 3.013 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.363 2.333 -4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.183 4.369 -4.137 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.148 4.963 -2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.785 5.841 -4.208 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.706 4.486 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 37 1.130 6.955 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.054 3.473 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.226 3.505 -7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.521 6.989 -7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.110 5.479 -7.787 1.00 0.00 H new ATOM 546 N CYS A 38 -0.416 3.415 -0.691 1.00 0.00 N ATOM 547 CA CYS A 38 -1.831 3.752 -0.368 1.00 0.00 C ATOM 548 C CYS A 38 -2.120 5.228 -0.662 1.00 0.00 C ATOM 549 O CYS A 38 -1.339 6.101 -0.339 1.00 0.00 O ATOM 550 CB CYS A 38 -1.974 3.462 1.126 1.00 0.00 C ATOM 551 SG CYS A 38 -2.167 1.680 1.376 1.00 0.00 S ATOM 0 H CYS A 38 0.263 3.637 0.038 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.535 3.175 -0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.097 3.823 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.836 3.993 1.530 1.00 0.00 H new ATOM 556 N TYR A 39 -3.242 5.508 -1.267 1.00 0.00 N ATOM 557 CA TYR A 39 -3.593 6.923 -1.578 1.00 0.00 C ATOM 558 C TYR A 39 -5.082 7.166 -1.305 1.00 0.00 C ATOM 559 O TYR A 39 -5.925 6.356 -1.639 1.00 0.00 O ATOM 560 CB TYR A 39 -3.271 7.101 -3.064 1.00 0.00 C ATOM 561 CG TYR A 39 -4.377 6.512 -3.908 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.463 5.126 -4.086 1.00 0.00 C ATOM 563 CD2 TYR A 39 -5.318 7.355 -4.510 1.00 0.00 C ATOM 564 CE1 TYR A 39 -5.491 4.584 -4.867 1.00 0.00 C ATOM 565 CE2 TYR A 39 -6.345 6.814 -5.291 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.431 5.428 -5.470 1.00 0.00 C ATOM 567 OH TYR A 39 -7.444 4.893 -6.241 1.00 0.00 O ATOM 0 H TYR A 39 -3.932 4.816 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.040 7.633 -0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.152 8.160 -3.294 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.324 6.615 -3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.737 4.475 -3.621 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.251 8.424 -4.372 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.559 3.515 -5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.071 7.465 -5.755 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.010 5.615 -6.585 1.00 0.00 H new ATOM 577 N THR A 40 -5.410 8.271 -0.699 1.00 0.00 N ATOM 578 CA THR A 40 -6.843 8.560 -0.402 1.00 0.00 C ATOM 579 C THR A 40 -7.147 10.041 -0.641 1.00 0.00 C ATOM 580 O THR A 40 -7.848 10.620 0.172 1.00 0.00 O ATOM 581 CB THR A 40 -7.017 8.205 1.077 1.00 0.00 C ATOM 582 OG1 THR A 40 -8.235 8.758 1.556 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.845 8.771 1.880 1.00 0.00 C ATOM 584 OXT THR A 40 -6.673 10.570 -1.633 1.00 0.00 O ATOM 0 H THR A 40 -4.750 8.987 -0.396 1.00 0.00 H new ATOM 0 HA THR A 40 -7.521 7.993 -1.041 1.00 0.00 H new ATOM 0 HB THR A 40 -7.042 7.121 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.219 9.731 1.444 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.969 8.518 2.933 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.912 8.344 1.512 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.817 9.855 1.768 1.00 0.00 H new TER 592 THR A 40