USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 211 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 : A 3 ASN : amide:sc= -0.352 K(o=-0.35,f=-3.5!) USER MOD Single : A 8 SER OG : rot 110:sc= 0.821 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 12.176 -1.584 -0.294 1.00 0.00 N ATOM 14 CA CYS A 2 11.188 -2.697 -0.200 1.00 0.00 C ATOM 15 C CYS A 2 11.087 -3.196 1.242 1.00 0.00 C ATOM 16 O CYS A 2 11.798 -4.094 1.651 1.00 0.00 O ATOM 17 CB CYS A 2 11.734 -3.795 -1.113 1.00 0.00 C ATOM 18 SG CYS A 2 10.807 -5.326 -0.838 1.00 0.00 S ATOM 0 HA CYS A 2 10.187 -2.384 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.651 -3.490 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.793 -3.957 -0.911 1.00 0.00 H new ATOM 23 N ASN A 3 10.207 -2.624 2.017 1.00 0.00 N ATOM 24 CA ASN A 3 10.059 -3.069 3.433 1.00 0.00 C ATOM 25 C ASN A 3 8.596 -2.959 3.869 1.00 0.00 C ATOM 26 O ASN A 3 7.951 -1.949 3.666 1.00 0.00 O ATOM 27 CB ASN A 3 10.935 -2.110 4.240 1.00 0.00 C ATOM 28 CG ASN A 3 12.098 -2.885 4.861 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.120 -4.101 4.830 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.075 -2.231 5.426 1.00 0.00 N ATOM 0 H ASN A 3 9.584 -1.868 1.732 1.00 0.00 H new ATOM 0 HA ASN A 3 10.355 -4.108 3.575 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.315 -1.317 3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.345 -1.631 5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.856 -2.739 5.841 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.058 -1.211 5.453 1.00 0.00 H new ATOM 37 N ASP A 4 8.067 -3.990 4.467 1.00 0.00 N ATOM 38 CA ASP A 4 6.646 -3.945 4.916 1.00 0.00 C ATOM 39 C ASP A 4 6.390 -2.680 5.739 1.00 0.00 C ATOM 40 O ASP A 4 5.342 -2.074 5.653 1.00 0.00 O ATOM 41 CB ASP A 4 6.465 -5.192 5.782 1.00 0.00 C ATOM 42 CG ASP A 4 6.807 -6.438 4.962 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.339 -6.531 3.839 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.531 -7.279 5.471 1.00 0.00 O ATOM 0 H ASP A 4 8.557 -4.863 4.665 1.00 0.00 H new ATOM 0 HA ASP A 4 5.949 -3.925 4.078 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.108 -5.134 6.660 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.438 -5.251 6.142 1.00 0.00 H new ATOM 49 N ARG A 5 7.343 -2.277 6.534 1.00 0.00 N ATOM 50 CA ARG A 5 7.152 -1.051 7.361 1.00 0.00 C ATOM 51 C ARG A 5 7.233 0.198 6.479 1.00 0.00 C ATOM 52 O ARG A 5 6.468 1.128 6.634 1.00 0.00 O ATOM 53 CB ARG A 5 8.302 -1.069 8.369 1.00 0.00 C ATOM 54 CG ARG A 5 8.003 -0.084 9.501 1.00 0.00 C ATOM 55 CD ARG A 5 7.682 -0.857 10.781 1.00 0.00 C ATOM 56 NE ARG A 5 6.308 -0.425 11.157 1.00 0.00 N ATOM 57 CZ ARG A 5 6.108 0.767 11.653 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.111 1.586 11.822 1.00 0.00 N ATOM 59 NH2 ARG A 5 4.901 1.141 11.981 1.00 0.00 N ATOM 0 H ARG A 5 8.244 -2.742 6.647 1.00 0.00 H new ATOM 0 HA ARG A 5 6.179 -1.032 7.853 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.431 -2.074 8.771 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.236 -0.800 7.876 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.860 0.570 9.664 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.162 0.554 9.229 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.726 -1.933 10.614 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.398 -0.628 11.571 1.00 0.00 H new ATOM 0 HE ARG A 5 5.521 -1.061 11.027 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.055 1.296 11.566 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.951 2.516 12.210 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.116 0.503 11.850 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.743 2.071 12.368 1.00 0.00 H new ATOM 73 N ASP A 6 8.156 0.228 5.558 1.00 0.00 N ATOM 74 CA ASP A 6 8.286 1.418 4.668 1.00 0.00 C ATOM 75 C ASP A 6 7.243 1.361 3.549 1.00 0.00 C ATOM 76 O ASP A 6 6.887 2.367 2.970 1.00 0.00 O ATOM 77 CB ASP A 6 9.699 1.330 4.094 1.00 0.00 C ATOM 78 CG ASP A 6 10.687 1.985 5.062 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.258 2.392 6.128 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.855 2.068 4.721 1.00 0.00 O ATOM 0 H ASP A 6 8.827 -0.520 5.382 1.00 0.00 H new ATOM 0 HA ASP A 6 8.122 2.354 5.203 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.972 0.287 3.930 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.740 1.827 3.125 1.00 0.00 H new ATOM 85 N CYS A 7 6.754 0.191 3.242 1.00 0.00 N ATOM 86 CA CYS A 7 5.736 0.072 2.159 1.00 0.00 C ATOM 87 C CYS A 7 4.371 0.545 2.666 1.00 0.00 C ATOM 88 O CYS A 7 3.599 1.139 1.940 1.00 0.00 O ATOM 89 CB CYS A 7 5.694 -1.417 1.820 1.00 0.00 C ATOM 90 SG CYS A 7 7.131 -1.847 0.807 1.00 0.00 S ATOM 0 H CYS A 7 7.014 -0.686 3.693 1.00 0.00 H new ATOM 0 HA CYS A 7 5.982 0.682 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.691 -2.009 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.775 -1.653 1.284 1.00 0.00 H new ATOM 95 N SER A 8 4.065 0.279 3.906 1.00 0.00 N ATOM 96 CA SER A 8 2.750 0.705 4.461 1.00 0.00 C ATOM 97 C SER A 8 2.821 2.153 4.960 1.00 0.00 C ATOM 98 O SER A 8 1.858 2.890 4.885 1.00 0.00 O ATOM 99 CB SER A 8 2.489 -0.250 5.622 1.00 0.00 C ATOM 100 OG SER A 8 3.091 -1.507 5.338 1.00 0.00 O ATOM 0 H SER A 8 4.671 -0.216 4.560 1.00 0.00 H new ATOM 0 HA SER A 8 1.957 0.671 3.714 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.896 0.161 6.546 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.417 -0.373 5.773 1.00 0.00 H new ATOM 0 HG SER A 8 3.860 -1.643 5.930 1.00 0.00 H new ATOM 106 N LEU A 9 3.949 2.565 5.472 1.00 0.00 N ATOM 107 CA LEU A 9 4.068 3.964 5.975 1.00 0.00 C ATOM 108 C LEU A 9 4.090 4.950 4.804 1.00 0.00 C ATOM 109 O LEU A 9 3.322 5.890 4.756 1.00 0.00 O ATOM 110 CB LEU A 9 5.394 4.005 6.736 1.00 0.00 C ATOM 111 CG LEU A 9 5.122 3.938 8.239 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.310 3.283 8.946 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.923 5.354 8.784 1.00 0.00 C ATOM 0 H LEU A 9 4.791 1.996 5.564 1.00 0.00 H new ATOM 0 HA LEU A 9 3.227 4.244 6.609 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.026 3.170 6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.936 4.919 6.494 1.00 0.00 H new ATOM 0 HG LEU A 9 4.223 3.348 8.419 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.115 3.236 10.017 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.453 2.274 8.558 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.210 3.872 8.767 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.729 5.307 9.856 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.822 5.943 8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.076 5.821 8.282 1.00 0.00 H new ATOM 125 N ASP A 10 4.964 4.742 3.857 1.00 0.00 N ATOM 126 CA ASP A 10 5.030 5.668 2.691 1.00 0.00 C ATOM 127 C ASP A 10 3.714 5.628 1.911 1.00 0.00 C ATOM 128 O ASP A 10 3.357 6.566 1.225 1.00 0.00 O ATOM 129 CB ASP A 10 6.180 5.142 1.831 1.00 0.00 C ATOM 130 CG ASP A 10 6.901 6.317 1.167 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.224 7.156 0.597 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.118 6.357 1.241 1.00 0.00 O ATOM 0 H ASP A 10 5.634 3.973 3.840 1.00 0.00 H new ATOM 0 HA ASP A 10 5.189 6.703 2.993 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.878 4.574 2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.798 4.460 1.071 1.00 0.00 H new ATOM 137 N CYS A 11 2.988 4.547 2.009 1.00 0.00 N ATOM 138 CA CYS A 11 1.695 4.446 1.273 1.00 0.00 C ATOM 139 C CYS A 11 0.600 5.215 2.016 1.00 0.00 C ATOM 140 O CYS A 11 -0.161 5.957 1.426 1.00 0.00 O ATOM 141 CB CYS A 11 1.378 2.952 1.240 1.00 0.00 C ATOM 142 SG CYS A 11 2.161 2.201 -0.202 1.00 0.00 S ATOM 0 H CYS A 11 3.234 3.729 2.567 1.00 0.00 H new ATOM 0 HA CYS A 11 1.753 4.873 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.736 2.473 2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.299 2.799 1.202 1.00 0.00 H new ATOM 147 N ILE A 12 0.511 5.045 3.307 1.00 0.00 N ATOM 148 CA ILE A 12 -0.537 5.769 4.083 1.00 0.00 C ATOM 149 C ILE A 12 -0.304 7.280 4.005 1.00 0.00 C ATOM 150 O ILE A 12 -1.231 8.064 4.057 1.00 0.00 O ATOM 151 CB ILE A 12 -0.381 5.274 5.521 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.824 3.812 5.606 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.250 6.124 6.449 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.611 3.295 7.031 1.00 0.00 C ATOM 0 H ILE A 12 1.117 4.437 3.858 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.539 5.583 3.696 1.00 0.00 H new ATOM 0 HB ILE A 12 0.663 5.357 5.824 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.874 3.723 5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.255 3.207 4.900 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.140 5.772 7.475 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.937 7.166 6.387 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.294 6.041 6.147 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.927 2.253 7.091 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.445 3.370 7.291 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.199 3.893 7.727 1.00 0.00 H new ATOM 166 N MET A 13 0.927 7.694 3.878 1.00 0.00 N ATOM 167 CA MET A 13 1.216 9.155 3.793 1.00 0.00 C ATOM 168 C MET A 13 1.050 9.643 2.352 1.00 0.00 C ATOM 169 O MET A 13 0.747 10.794 2.106 1.00 0.00 O ATOM 170 CB MET A 13 2.672 9.299 4.242 1.00 0.00 C ATOM 171 CG MET A 13 2.835 8.711 5.646 1.00 0.00 C ATOM 172 SD MET A 13 4.549 8.918 6.190 1.00 0.00 S ATOM 173 CE MET A 13 4.207 9.994 7.605 1.00 0.00 C ATOM 0 H MET A 13 1.744 7.086 3.829 1.00 0.00 H new ATOM 0 HA MET A 13 0.539 9.746 4.410 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.332 8.786 3.543 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.962 10.350 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.159 9.208 6.341 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.568 7.654 5.643 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.143 10.252 8.100 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.716 10.904 7.260 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.556 9.475 8.308 1.00 0.00 H new ATOM 183 N LYS A 14 1.244 8.775 1.397 1.00 0.00 N ATOM 184 CA LYS A 14 1.096 9.189 -0.028 1.00 0.00 C ATOM 185 C LYS A 14 -0.384 9.243 -0.414 1.00 0.00 C ATOM 186 O LYS A 14 -0.778 9.982 -1.293 1.00 0.00 O ATOM 187 CB LYS A 14 1.821 8.105 -0.829 1.00 0.00 C ATOM 188 CG LYS A 14 3.294 8.486 -0.988 1.00 0.00 C ATOM 189 CD LYS A 14 3.643 8.567 -2.474 1.00 0.00 C ATOM 190 CE LYS A 14 4.285 9.923 -2.775 1.00 0.00 C ATOM 191 NZ LYS A 14 4.571 9.898 -4.237 1.00 0.00 N ATOM 0 H LYS A 14 1.498 7.798 1.541 1.00 0.00 H new ATOM 0 HA LYS A 14 1.507 10.181 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.736 7.144 -0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.357 7.990 -1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.487 9.444 -0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.927 7.748 -0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.327 7.762 -2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.744 8.436 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.614 10.743 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.198 10.065 -2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.013 10.796 -4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.217 9.112 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.683 9.769 -4.762 1.00 0.00 H new ATOM 205 N GLY A 15 -1.206 8.466 0.238 1.00 0.00 N ATOM 206 CA GLY A 15 -2.661 8.478 -0.093 1.00 0.00 C ATOM 207 C GLY A 15 -3.108 7.071 -0.498 1.00 0.00 C ATOM 208 O GLY A 15 -4.146 6.892 -1.106 1.00 0.00 O ATOM 0 H GLY A 15 -0.935 7.825 0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.237 8.820 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.854 9.179 -0.905 1.00 0.00 H new ATOM 212 N TYR A 16 -2.337 6.073 -0.168 1.00 0.00 N ATOM 213 CA TYR A 16 -2.721 4.680 -0.536 1.00 0.00 C ATOM 214 C TYR A 16 -3.340 3.965 0.668 1.00 0.00 C ATOM 215 O TYR A 16 -3.619 4.570 1.683 1.00 0.00 O ATOM 216 CB TYR A 16 -1.412 4.008 -0.946 1.00 0.00 C ATOM 217 CG TYR A 16 -1.023 4.465 -2.333 1.00 0.00 C ATOM 218 CD1 TYR A 16 -0.444 5.726 -2.517 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.244 3.629 -3.433 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.084 6.151 -3.800 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.883 4.053 -4.718 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.303 5.315 -4.900 1.00 0.00 C ATOM 223 OH TYR A 16 0.053 5.733 -6.166 1.00 0.00 O ATOM 0 H TYR A 16 -1.457 6.161 0.341 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.462 4.652 -1.334 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.624 4.258 -0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.526 2.924 -0.927 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.275 6.371 -1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.693 2.657 -3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.363 7.124 -3.941 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.052 3.408 -5.568 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.166 5.033 -6.815 1.00 0.00 H new ATOM 233 N ASN A 17 -3.553 2.682 0.564 1.00 0.00 N ATOM 234 CA ASN A 17 -4.152 1.929 1.703 1.00 0.00 C ATOM 235 C ASN A 17 -3.223 0.790 2.132 1.00 0.00 C ATOM 236 O ASN A 17 -2.812 0.705 3.272 1.00 0.00 O ATOM 237 CB ASN A 17 -5.468 1.372 1.162 1.00 0.00 C ATOM 238 CG ASN A 17 -6.615 2.313 1.538 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.798 3.344 0.920 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.400 2.000 2.533 1.00 0.00 N ATOM 0 H ASN A 17 -3.338 2.122 -0.261 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.306 2.560 2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.412 1.265 0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.650 0.378 1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.167 2.620 2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.246 1.135 3.051 1.00 0.00 H new ATOM 247 N PHE A 18 -2.887 -0.087 1.225 1.00 0.00 N ATOM 248 CA PHE A 18 -1.986 -1.222 1.579 1.00 0.00 C ATOM 249 C PHE A 18 -1.113 -1.599 0.377 1.00 0.00 C ATOM 250 O PHE A 18 -1.481 -1.380 -0.761 1.00 0.00 O ATOM 251 CB PHE A 18 -2.919 -2.376 1.947 1.00 0.00 C ATOM 252 CG PHE A 18 -4.047 -2.462 0.946 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.845 -3.100 -0.283 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.295 -1.904 1.248 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.890 -3.178 -1.211 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.341 -1.983 0.320 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.137 -2.620 -0.910 1.00 0.00 C ATOM 0 H PHE A 18 -3.197 -0.067 0.254 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.311 -0.971 2.397 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.363 -3.314 1.964 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.321 -2.225 2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.883 -3.532 -0.515 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.451 -1.412 2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.733 -3.669 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.304 -1.553 0.553 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.943 -2.681 -1.627 1.00 0.00 H new ATOM 267 N GLY A 19 0.037 -2.165 0.619 1.00 0.00 N ATOM 268 CA GLY A 19 0.929 -2.552 -0.512 1.00 0.00 C ATOM 269 C GLY A 19 1.515 -3.944 -0.256 1.00 0.00 C ATOM 270 O GLY A 19 0.881 -4.796 0.334 1.00 0.00 O ATOM 0 H GLY A 19 0.398 -2.376 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.369 -2.549 -1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.732 -1.823 -0.620 1.00 0.00 H new ATOM 274 N LYS A 20 2.721 -4.180 -0.696 1.00 0.00 N ATOM 275 CA LYS A 20 3.348 -5.515 -0.480 1.00 0.00 C ATOM 276 C LYS A 20 4.704 -5.584 -1.190 1.00 0.00 C ATOM 277 O LYS A 20 4.873 -5.063 -2.273 1.00 0.00 O ATOM 278 CB LYS A 20 2.368 -6.515 -1.096 1.00 0.00 C ATOM 279 CG LYS A 20 2.042 -7.608 -0.077 1.00 0.00 C ATOM 280 CD LYS A 20 2.045 -8.972 -0.771 1.00 0.00 C ATOM 281 CE LYS A 20 3.488 -9.441 -0.966 1.00 0.00 C ATOM 282 NZ LYS A 20 3.379 -10.718 -1.726 1.00 0.00 N ATOM 0 H LYS A 20 3.300 -3.505 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 20 3.532 -5.720 0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.455 -6.004 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.800 -6.958 -1.993 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.775 -7.597 0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.068 -7.420 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.493 -9.697 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.540 -8.903 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.072 -8.703 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.986 -9.593 -0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.330 -11.102 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.824 -11.404 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.907 -10.541 -2.636 1.00 0.00 H new ATOM 296 N CYS A 21 5.672 -6.221 -0.587 1.00 0.00 N ATOM 297 CA CYS A 21 7.013 -6.316 -1.232 1.00 0.00 C ATOM 298 C CYS A 21 7.159 -7.649 -1.968 1.00 0.00 C ATOM 299 O CYS A 21 6.976 -8.707 -1.399 1.00 0.00 O ATOM 300 CB CYS A 21 8.017 -6.226 -0.082 1.00 0.00 C ATOM 301 SG CYS A 21 8.981 -4.702 -0.240 1.00 0.00 S ATOM 0 H CYS A 21 5.592 -6.678 0.321 1.00 0.00 H new ATOM 0 HA CYS A 21 7.168 -5.530 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.493 -6.240 0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.680 -7.091 -0.095 1.00 0.00 H new ATOM 306 N VAL A 22 7.492 -7.605 -3.230 1.00 0.00 N ATOM 307 CA VAL A 22 7.654 -8.870 -4.001 1.00 0.00 C ATOM 308 C VAL A 22 9.123 -9.300 -3.997 1.00 0.00 C ATOM 309 O VAL A 22 9.678 -9.669 -5.012 1.00 0.00 O ATOM 310 CB VAL A 22 7.195 -8.532 -5.420 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.316 -9.773 -6.306 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.737 -8.071 -5.386 1.00 0.00 C ATOM 0 H VAL A 22 7.658 -6.749 -3.759 1.00 0.00 H new ATOM 0 HA VAL A 22 7.079 -9.693 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 22 7.820 -7.736 -5.824 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.989 -9.531 -7.317 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.355 -10.103 -6.330 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.691 -10.570 -5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.408 -7.830 -6.397 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.113 -8.868 -4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.650 -7.186 -4.755 1.00 0.00 H new ATOM 322 N ARG A 23 9.756 -9.253 -2.856 1.00 0.00 N ATOM 323 CA ARG A 23 11.189 -9.656 -2.776 1.00 0.00 C ATOM 324 C ARG A 23 12.048 -8.751 -3.664 1.00 0.00 C ATOM 325 O ARG A 23 12.345 -9.075 -4.797 1.00 0.00 O ATOM 326 CB ARG A 23 11.224 -11.098 -3.288 1.00 0.00 C ATOM 327 CG ARG A 23 11.499 -12.047 -2.120 1.00 0.00 C ATOM 328 CD ARG A 23 10.456 -13.167 -2.116 1.00 0.00 C ATOM 329 NE ARG A 23 11.065 -14.261 -2.924 1.00 0.00 N ATOM 330 CZ ARG A 23 11.993 -15.020 -2.408 1.00 0.00 C ATOM 331 NH1 ARG A 23 12.392 -14.826 -1.179 1.00 0.00 N ATOM 332 NH2 ARG A 23 12.523 -15.976 -3.121 1.00 0.00 N ATOM 0 H ARG A 23 9.341 -8.952 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 23 11.584 -9.571 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.275 -11.351 -3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.997 -11.207 -4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.500 -12.468 -2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.465 -11.500 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.238 -13.500 -1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.515 -12.832 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 23 10.756 -14.417 -3.883 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.978 -14.080 -0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.117 -15.421 -0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.212 -16.129 -4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.248 -16.570 -2.719 1.00 0.00 H new ATOM 346 N GLY A 24 12.454 -7.619 -3.154 1.00 0.00 N ATOM 347 CA GLY A 24 13.298 -6.697 -3.967 1.00 0.00 C ATOM 348 C GLY A 24 12.449 -5.527 -4.472 1.00 0.00 C ATOM 349 O GLY A 24 12.964 -4.489 -4.837 1.00 0.00 O ATOM 0 H GLY A 24 12.238 -7.294 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.128 -6.324 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.732 -7.234 -4.810 1.00 0.00 H new ATOM 353 N SER A 25 11.154 -5.684 -4.501 1.00 0.00 N ATOM 354 CA SER A 25 10.281 -4.576 -4.987 1.00 0.00 C ATOM 355 C SER A 25 9.121 -4.346 -4.013 1.00 0.00 C ATOM 356 O SER A 25 8.810 -5.187 -3.194 1.00 0.00 O ATOM 357 CB SER A 25 9.757 -5.051 -6.341 1.00 0.00 C ATOM 358 OG SER A 25 9.385 -3.923 -7.122 1.00 0.00 O ATOM 0 H SER A 25 10.663 -6.529 -4.210 1.00 0.00 H new ATOM 0 HA SER A 25 10.819 -3.632 -5.066 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.523 -5.629 -6.858 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.900 -5.710 -6.202 1.00 0.00 H new ATOM 0 HG SER A 25 9.050 -4.224 -7.992 1.00 0.00 H new ATOM 364 N CYS A 26 8.483 -3.210 -4.094 1.00 0.00 N ATOM 365 CA CYS A 26 7.345 -2.927 -3.171 1.00 0.00 C ATOM 366 C CYS A 26 6.202 -2.243 -3.926 1.00 0.00 C ATOM 367 O CYS A 26 6.376 -1.205 -4.531 1.00 0.00 O ATOM 368 CB CYS A 26 7.921 -1.992 -2.107 1.00 0.00 C ATOM 369 SG CYS A 26 6.578 -1.357 -1.072 1.00 0.00 S ATOM 0 H CYS A 26 8.699 -2.466 -4.758 1.00 0.00 H new ATOM 0 HA CYS A 26 6.933 -3.837 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.647 -2.525 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.451 -1.166 -2.582 1.00 0.00 H new ATOM 374 N GLN A 27 5.032 -2.819 -3.889 1.00 0.00 N ATOM 375 CA GLN A 27 3.875 -2.205 -4.600 1.00 0.00 C ATOM 376 C GLN A 27 2.882 -1.626 -3.587 1.00 0.00 C ATOM 377 O GLN A 27 3.046 -1.772 -2.392 1.00 0.00 O ATOM 378 CB GLN A 27 3.238 -3.352 -5.384 1.00 0.00 C ATOM 379 CG GLN A 27 4.307 -4.049 -6.228 1.00 0.00 C ATOM 380 CD GLN A 27 3.676 -5.208 -6.998 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.907 -5.972 -6.450 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.969 -5.374 -8.260 1.00 0.00 N ATOM 0 H GLN A 27 4.827 -3.689 -3.397 1.00 0.00 H new ATOM 0 HA GLN A 27 4.176 -1.386 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.779 -4.064 -4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.444 -2.971 -6.026 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.756 -3.339 -6.923 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.108 -4.418 -5.587 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.615 -4.734 -8.722 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.552 -6.144 -8.783 1.00 0.00 H new ATOM 391 N CYS A 28 1.858 -0.967 -4.055 1.00 0.00 N ATOM 392 CA CYS A 28 0.860 -0.378 -3.116 1.00 0.00 C ATOM 393 C CYS A 28 -0.531 -0.363 -3.755 1.00 0.00 C ATOM 394 O CYS A 28 -0.670 -0.374 -4.962 1.00 0.00 O ATOM 395 CB CYS A 28 1.346 1.049 -2.869 1.00 0.00 C ATOM 396 SG CYS A 28 0.591 1.677 -1.355 1.00 0.00 S ATOM 0 H CYS A 28 1.669 -0.811 -5.045 1.00 0.00 H new ATOM 0 HA CYS A 28 0.778 -0.951 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.432 1.066 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.083 1.687 -3.713 1.00 0.00 H new ATOM 401 N ARG A 29 -1.562 -0.335 -2.955 1.00 0.00 N ATOM 402 CA ARG A 29 -2.942 -0.317 -3.518 1.00 0.00 C ATOM 403 C ARG A 29 -3.859 0.544 -2.644 1.00 0.00 C ATOM 404 O ARG A 29 -3.819 0.476 -1.432 1.00 0.00 O ATOM 405 CB ARG A 29 -3.398 -1.776 -3.500 1.00 0.00 C ATOM 406 CG ARG A 29 -3.416 -2.321 -4.928 1.00 0.00 C ATOM 407 CD ARG A 29 -4.488 -1.594 -5.741 1.00 0.00 C ATOM 408 NE ARG A 29 -5.783 -2.134 -5.241 1.00 0.00 N ATOM 409 CZ ARG A 29 -6.180 -3.325 -5.599 1.00 0.00 C ATOM 410 NH1 ARG A 29 -5.442 -4.050 -6.396 1.00 0.00 N ATOM 411 NH2 ARG A 29 -7.315 -3.793 -5.158 1.00 0.00 N ATOM 0 H ARG A 29 -1.508 -0.324 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.972 0.106 -4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.726 -2.371 -2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.391 -1.852 -3.057 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.439 -2.186 -5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.618 -3.392 -4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.428 -0.515 -5.597 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.368 -1.781 -6.808 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.361 -1.571 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.553 -3.686 -6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.754 -4.980 -6.674 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.891 -3.228 -4.534 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.626 -4.723 -5.437 1.00 0.00 H new ATOM 425 N ARG A 30 -4.686 1.351 -3.251 1.00 0.00 N ATOM 426 CA ARG A 30 -5.604 2.216 -2.456 1.00 0.00 C ATOM 427 C ARG A 30 -6.917 1.479 -2.180 1.00 0.00 C ATOM 428 O ARG A 30 -6.993 0.270 -2.271 1.00 0.00 O ATOM 429 CB ARG A 30 -5.851 3.443 -3.333 1.00 0.00 C ATOM 430 CG ARG A 30 -4.512 4.022 -3.790 1.00 0.00 C ATOM 431 CD ARG A 30 -4.440 4.000 -5.318 1.00 0.00 C ATOM 432 NE ARG A 30 -5.496 4.948 -5.766 1.00 0.00 N ATOM 433 CZ ARG A 30 -5.669 5.185 -7.039 1.00 0.00 C ATOM 434 NH1 ARG A 30 -4.917 4.591 -7.926 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.597 6.018 -7.425 1.00 0.00 N ATOM 0 H ARG A 30 -4.766 1.449 -4.263 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.182 2.486 -1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.455 3.169 -4.198 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.413 4.193 -2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.402 5.043 -3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.691 3.443 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.456 4.309 -5.671 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.618 2.998 -5.707 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.086 5.414 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.192 3.940 -7.626 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.055 4.778 -8.919 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.185 6.482 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.734 6.205 -8.418 1.00 0.00 H new