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= -0.198 K(o=-0.2,f=-0.99) USER MOD Single : A 8 SER OG : rot 180:sc= -2.16! 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= -0.155 K(o=-0.15,f=-1.5!) 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) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.519 -3.860 0.343 1.00 0.00 N ATOM 14 CA CYS A 2 12.284 -3.106 0.704 1.00 0.00 C ATOM 15 C CYS A 2 11.625 -3.731 1.939 1.00 0.00 C ATOM 16 O CYS A 2 11.534 -4.936 2.063 1.00 0.00 O ATOM 17 CB CYS A 2 11.373 -3.215 -0.525 1.00 0.00 C ATOM 18 SG CYS A 2 10.577 -4.844 -0.576 1.00 0.00 S ATOM 0 HA CYS A 2 12.491 -2.066 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.614 -2.433 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.956 -3.059 -1.433 1.00 0.00 H new ATOM 23 N ASN A 3 11.166 -2.920 2.851 1.00 0.00 N ATOM 24 CA ASN A 3 10.515 -3.467 4.077 1.00 0.00 C ATOM 25 C ASN A 3 9.020 -3.137 4.072 1.00 0.00 C ATOM 26 O ASN A 3 8.621 -2.021 3.807 1.00 0.00 O ATOM 27 CB ASN A 3 11.216 -2.768 5.242 1.00 0.00 C ATOM 28 CG ASN A 3 12.164 -3.751 5.932 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.855 -4.918 6.068 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.315 -3.325 6.376 1.00 0.00 N ATOM 0 H ASN A 3 11.213 -1.902 2.802 1.00 0.00 H new ATOM 0 HA ASN A 3 10.600 -4.552 4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.772 -1.904 4.880 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.479 -2.397 5.954 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.955 -3.972 6.837 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.575 -2.345 6.262 1.00 0.00 H new ATOM 37 N ASP A 4 8.189 -4.101 4.365 1.00 0.00 N ATOM 38 CA ASP A 4 6.721 -3.839 4.377 1.00 0.00 C ATOM 39 C ASP A 4 6.414 -2.603 5.227 1.00 0.00 C ATOM 40 O ASP A 4 5.514 -1.842 4.932 1.00 0.00 O ATOM 41 CB ASP A 4 6.100 -5.089 5.004 1.00 0.00 C ATOM 42 CG ASP A 4 4.844 -5.481 4.222 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.825 -4.839 4.416 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.923 -6.417 3.444 1.00 0.00 O ATOM 0 H ASP A 4 8.462 -5.056 4.596 1.00 0.00 H new ATOM 0 HA ASP A 4 6.327 -3.646 3.379 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.818 -5.909 4.994 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.847 -4.899 6.047 1.00 0.00 H new ATOM 49 N ARG A 5 7.160 -2.395 6.279 1.00 0.00 N ATOM 50 CA ARG A 5 6.912 -1.207 7.142 1.00 0.00 C ATOM 51 C ARG A 5 7.211 0.078 6.366 1.00 0.00 C ATOM 52 O ARG A 5 6.412 0.994 6.330 1.00 0.00 O ATOM 53 CB ARG A 5 7.882 -1.361 8.315 1.00 0.00 C ATOM 54 CG ARG A 5 7.413 -0.491 9.484 1.00 0.00 C ATOM 55 CD ARG A 5 7.715 -1.203 10.804 1.00 0.00 C ATOM 56 NE ARG A 5 6.446 -1.131 11.579 1.00 0.00 N ATOM 57 CZ ARG A 5 6.248 -1.934 12.590 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.160 -2.806 12.924 1.00 0.00 N ATOM 59 NH2 ARG A 5 5.133 -1.867 13.267 1.00 0.00 N ATOM 0 H ARG A 5 7.929 -2.996 6.577 1.00 0.00 H new ATOM 0 HA ARG A 5 5.876 -1.146 7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.934 -2.405 8.623 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.887 -1.068 8.010 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.916 0.475 9.457 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.344 -0.296 9.400 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.016 -2.237 10.635 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.531 -0.716 11.337 1.00 0.00 H new ATOM 0 HE ARG A 5 5.729 -0.453 11.320 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.030 -2.862 12.395 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.002 -3.432 13.714 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.418 -1.188 13.006 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.977 -2.494 14.057 1.00 0.00 H new ATOM 73 N ASP A 6 8.354 0.152 5.741 1.00 0.00 N ATOM 74 CA ASP A 6 8.703 1.375 4.965 1.00 0.00 C ATOM 75 C ASP A 6 8.006 1.350 3.602 1.00 0.00 C ATOM 76 O ASP A 6 8.162 2.248 2.797 1.00 0.00 O ATOM 77 CB ASP A 6 10.220 1.315 4.793 1.00 0.00 C ATOM 78 CG ASP A 6 10.831 2.664 5.177 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.448 3.194 6.206 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.674 3.143 4.436 1.00 0.00 O ATOM 0 H ASP A 6 9.062 -0.582 5.734 1.00 0.00 H new ATOM 0 HA ASP A 6 8.387 2.289 5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.636 0.524 5.417 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.470 1.071 3.761 1.00 0.00 H new ATOM 85 N CYS A 7 7.236 0.330 3.336 1.00 0.00 N ATOM 86 CA CYS A 7 6.529 0.250 2.027 1.00 0.00 C ATOM 87 C CYS A 7 5.071 0.688 2.187 1.00 0.00 C ATOM 88 O CYS A 7 4.505 1.321 1.319 1.00 0.00 O ATOM 89 CB CYS A 7 6.604 -1.223 1.625 1.00 0.00 C ATOM 90 SG CYS A 7 5.497 -1.523 0.225 1.00 0.00 S ATOM 0 H CYS A 7 7.066 -0.451 3.969 1.00 0.00 H new ATOM 0 HA CYS A 7 6.976 0.901 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.627 -1.486 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.323 -1.856 2.467 1.00 0.00 H new ATOM 95 N SER A 8 4.461 0.357 3.291 1.00 0.00 N ATOM 96 CA SER A 8 3.040 0.757 3.506 1.00 0.00 C ATOM 97 C SER A 8 2.975 2.160 4.113 1.00 0.00 C ATOM 98 O SER A 8 2.085 2.934 3.818 1.00 0.00 O ATOM 99 CB SER A 8 2.479 -0.277 4.482 1.00 0.00 C ATOM 100 OG SER A 8 1.235 -0.758 3.992 1.00 0.00 O ATOM 0 H SER A 8 4.883 -0.173 4.054 1.00 0.00 H new ATOM 0 HA SER A 8 2.473 0.786 2.576 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.181 -1.103 4.598 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.347 0.170 5.467 1.00 0.00 H new ATOM 0 HG SER A 8 0.873 -1.423 4.615 1.00 0.00 H new ATOM 106 N LEU A 9 3.911 2.495 4.957 1.00 0.00 N ATOM 107 CA LEU A 9 3.902 3.849 5.580 1.00 0.00 C ATOM 108 C LEU A 9 3.879 4.929 4.494 1.00 0.00 C ATOM 109 O LEU A 9 3.012 5.780 4.470 1.00 0.00 O ATOM 110 CB LEU A 9 5.199 3.925 6.385 1.00 0.00 C ATOM 111 CG LEU A 9 4.874 3.916 7.879 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.172 3.833 8.684 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.131 5.203 8.244 1.00 0.00 C ATOM 0 H LEU A 9 4.681 1.891 5.242 1.00 0.00 H new ATOM 0 HA LEU A 9 3.025 4.009 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.843 3.081 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.747 4.831 6.127 1.00 0.00 H new ATOM 0 HG LEU A 9 4.248 3.054 8.110 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.940 3.827 9.749 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.704 2.918 8.423 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.798 4.695 8.454 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.898 5.199 9.309 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.759 6.064 8.013 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.206 5.264 7.670 1.00 0.00 H new ATOM 125 N ASP A 10 4.823 4.897 3.594 1.00 0.00 N ATOM 126 CA ASP A 10 4.851 5.920 2.509 1.00 0.00 C ATOM 127 C ASP A 10 3.594 5.800 1.643 1.00 0.00 C ATOM 128 O ASP A 10 3.109 6.770 1.097 1.00 0.00 O ATOM 129 CB ASP A 10 6.102 5.596 1.689 1.00 0.00 C ATOM 130 CG ASP A 10 7.168 6.661 1.945 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.817 7.830 1.970 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.320 6.292 2.109 1.00 0.00 O ATOM 0 H ASP A 10 5.575 4.209 3.562 1.00 0.00 H new ATOM 0 HA ASP A 10 4.874 6.938 2.899 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.483 4.612 1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.855 5.561 0.628 1.00 0.00 H new ATOM 137 N CYS A 11 3.063 4.616 1.518 1.00 0.00 N ATOM 138 CA CYS A 11 1.835 4.433 0.690 1.00 0.00 C ATOM 139 C CYS A 11 0.611 4.973 1.437 1.00 0.00 C ATOM 140 O CYS A 11 -0.263 5.582 0.855 1.00 0.00 O ATOM 141 CB CYS A 11 1.717 2.924 0.487 1.00 0.00 C ATOM 142 SG CYS A 11 2.447 2.474 -1.109 1.00 0.00 S ATOM 0 H CYS A 11 3.425 3.767 1.952 1.00 0.00 H new ATOM 0 HA CYS A 11 1.890 4.968 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.226 2.396 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.670 2.622 0.519 1.00 0.00 H new ATOM 147 N ILE A 12 0.546 4.755 2.722 1.00 0.00 N ATOM 148 CA ILE A 12 -0.620 5.259 3.502 1.00 0.00 C ATOM 149 C ILE A 12 -0.655 6.788 3.462 1.00 0.00 C ATOM 150 O ILE A 12 -1.705 7.397 3.486 1.00 0.00 O ATOM 151 CB ILE A 12 -0.382 4.769 4.931 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.422 3.240 4.961 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.472 5.324 5.850 1.00 0.00 C ATOM 154 CD1 ILE A 12 0.407 2.731 6.141 1.00 0.00 C ATOM 0 H ILE A 12 1.248 4.251 3.264 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.570 4.905 3.102 1.00 0.00 H new ATOM 0 HB ILE A 12 0.594 5.114 5.274 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.452 2.894 5.050 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.030 2.837 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.302 4.975 6.868 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.444 6.413 5.831 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.448 4.980 5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.379 1.642 6.163 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.439 3.065 6.032 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.005 3.123 7.071 1.00 0.00 H new ATOM 166 N MET A 13 0.489 7.411 3.396 1.00 0.00 N ATOM 167 CA MET A 13 0.528 8.900 3.350 1.00 0.00 C ATOM 168 C MET A 13 0.401 9.383 1.903 1.00 0.00 C ATOM 169 O MET A 13 0.046 10.517 1.645 1.00 0.00 O ATOM 170 CB MET A 13 1.892 9.277 3.927 1.00 0.00 C ATOM 171 CG MET A 13 2.064 10.796 3.886 1.00 0.00 C ATOM 172 SD MET A 13 3.650 11.202 3.112 1.00 0.00 S ATOM 173 CE MET A 13 2.999 12.262 1.799 1.00 0.00 C ATOM 0 H MET A 13 1.400 6.953 3.372 1.00 0.00 H new ATOM 0 HA MET A 13 -0.289 9.356 3.910 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.976 8.919 4.953 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.686 8.795 3.356 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.247 11.250 3.326 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.024 11.205 4.896 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.822 12.631 1.187 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.312 11.689 1.176 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.470 13.106 2.242 1.00 0.00 H new ATOM 183 N LYS A 14 0.687 8.529 0.959 1.00 0.00 N ATOM 184 CA LYS A 14 0.582 8.936 -0.472 1.00 0.00 C ATOM 185 C LYS A 14 -0.885 8.938 -0.914 1.00 0.00 C ATOM 186 O LYS A 14 -1.255 9.591 -1.870 1.00 0.00 O ATOM 187 CB LYS A 14 1.371 7.879 -1.243 1.00 0.00 C ATOM 188 CG LYS A 14 2.781 8.399 -1.530 1.00 0.00 C ATOM 189 CD LYS A 14 2.880 8.823 -2.996 1.00 0.00 C ATOM 190 CE LYS A 14 3.223 10.313 -3.076 1.00 0.00 C ATOM 191 NZ LYS A 14 4.341 10.397 -4.055 1.00 0.00 N ATOM 0 H LYS A 14 0.989 7.567 1.116 1.00 0.00 H new ATOM 0 HA LYS A 14 0.968 9.940 -0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.423 6.956 -0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.863 7.641 -2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.008 9.244 -0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.517 7.624 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.644 8.235 -3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.937 8.628 -3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.365 10.899 -3.405 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.520 10.703 -2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.633 11.389 -4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.146 9.835 -3.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.026 10.025 -4.974 1.00 0.00 H new ATOM 205 N GLY A 15 -1.722 8.211 -0.226 1.00 0.00 N ATOM 206 CA GLY A 15 -3.162 8.172 -0.607 1.00 0.00 C ATOM 207 C GLY A 15 -3.604 6.720 -0.799 1.00 0.00 C ATOM 208 O GLY A 15 -4.716 6.449 -1.209 1.00 0.00 O ATOM 0 H GLY A 15 -1.471 7.643 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.766 8.647 0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.320 8.735 -1.527 1.00 0.00 H new ATOM 212 N TYR A 16 -2.743 5.782 -0.508 1.00 0.00 N ATOM 213 CA TYR A 16 -3.116 4.350 -0.674 1.00 0.00 C ATOM 214 C TYR A 16 -3.635 3.784 0.650 1.00 0.00 C ATOM 215 O TYR A 16 -3.822 4.504 1.613 1.00 0.00 O ATOM 216 CB TYR A 16 -1.821 3.654 -1.087 1.00 0.00 C ATOM 217 CG TYR A 16 -1.415 4.116 -2.465 1.00 0.00 C ATOM 218 CD1 TYR A 16 -0.744 5.336 -2.623 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.706 3.328 -3.584 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.366 5.765 -3.901 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.329 3.759 -4.861 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.657 4.976 -5.020 1.00 0.00 C ATOM 223 OH TYR A 16 -0.284 5.400 -6.279 1.00 0.00 O ATOM 0 H TYR A 16 -1.798 5.947 -0.163 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.907 4.208 -1.410 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.031 3.878 -0.370 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.960 2.573 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.519 5.945 -1.760 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.222 2.387 -3.462 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.151 6.706 -4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.557 3.152 -5.725 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.561 4.735 -6.943 1.00 0.00 H new ATOM 233 N ASN A 17 -3.865 2.501 0.712 1.00 0.00 N ATOM 234 CA ASN A 17 -4.369 1.895 1.976 1.00 0.00 C ATOM 235 C ASN A 17 -3.671 0.557 2.236 1.00 0.00 C ATOM 236 O ASN A 17 -4.019 -0.170 3.146 1.00 0.00 O ATOM 237 CB ASN A 17 -5.866 1.685 1.748 1.00 0.00 C ATOM 238 CG ASN A 17 -6.590 1.656 3.095 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.209 2.349 4.018 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.627 0.878 3.247 1.00 0.00 N ATOM 0 H ASN A 17 -3.726 1.847 -0.058 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.175 2.527 2.842 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.265 2.486 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.035 0.751 1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.118 0.851 4.141 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.946 0.297 2.472 1.00 0.00 H new ATOM 247 N PHE A 18 -2.688 0.227 1.444 1.00 0.00 N ATOM 248 CA PHE A 18 -1.968 -1.063 1.647 1.00 0.00 C ATOM 249 C PHE A 18 -0.478 -0.890 1.338 1.00 0.00 C ATOM 250 O PHE A 18 -0.058 0.113 0.796 1.00 0.00 O ATOM 251 CB PHE A 18 -2.611 -2.038 0.658 1.00 0.00 C ATOM 252 CG PHE A 18 -4.111 -2.006 0.822 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.707 -2.603 1.940 1.00 0.00 C ATOM 254 CD2 PHE A 18 -4.908 -1.382 -0.145 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.098 -2.576 2.091 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.299 -1.354 0.006 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.895 -1.951 1.124 1.00 0.00 C ATOM 0 H PHE A 18 -2.352 0.794 0.666 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.041 -1.419 2.675 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.340 -1.768 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.237 -3.047 0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.093 -3.085 2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.449 -0.922 -1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.557 -3.037 2.953 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.913 -0.872 -0.740 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.969 -1.929 1.240 1.00 0.00 H new ATOM 267 N GLY A 19 0.323 -1.862 1.677 1.00 0.00 N ATOM 268 CA GLY A 19 1.784 -1.756 1.403 1.00 0.00 C ATOM 269 C GLY A 19 2.388 -3.158 1.314 1.00 0.00 C ATOM 270 O GLY A 19 2.657 -3.795 2.313 1.00 0.00 O ATOM 0 H GLY A 19 0.029 -2.726 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.952 -1.216 0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.273 -1.187 2.194 1.00 0.00 H new ATOM 274 N LYS A 20 2.601 -3.647 0.122 1.00 0.00 N ATOM 275 CA LYS A 20 3.184 -5.011 -0.030 1.00 0.00 C ATOM 276 C LYS A 20 4.504 -4.940 -0.803 1.00 0.00 C ATOM 277 O LYS A 20 4.625 -4.227 -1.779 1.00 0.00 O ATOM 278 CB LYS A 20 2.140 -5.799 -0.821 1.00 0.00 C ATOM 279 CG LYS A 20 2.388 -7.298 -0.640 1.00 0.00 C ATOM 280 CD LYS A 20 2.736 -7.925 -1.991 1.00 0.00 C ATOM 281 CE LYS A 20 2.651 -9.449 -1.884 1.00 0.00 C ATOM 282 NZ LYS A 20 1.231 -9.777 -2.199 1.00 0.00 N ATOM 0 H LYS A 20 2.397 -3.162 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 20 3.405 -5.476 0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.138 -5.541 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.193 -5.536 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.201 -7.460 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.502 -7.776 -0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.051 -7.565 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.739 -7.627 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.333 -9.933 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.923 -9.791 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.093 -10.806 -2.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.606 -9.308 -1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.003 -9.446 -3.158 1.00 0.00 H new ATOM 296 N CYS A 21 5.494 -5.674 -0.375 1.00 0.00 N ATOM 297 CA CYS A 21 6.805 -5.648 -1.085 1.00 0.00 C ATOM 298 C CYS A 21 6.810 -6.672 -2.223 1.00 0.00 C ATOM 299 O CYS A 21 6.110 -7.664 -2.181 1.00 0.00 O ATOM 300 CB CYS A 21 7.841 -6.023 -0.025 1.00 0.00 C ATOM 301 SG CYS A 21 8.828 -4.566 0.399 1.00 0.00 S ATOM 0 H CYS A 21 5.452 -6.291 0.436 1.00 0.00 H new ATOM 0 HA CYS A 21 7.012 -4.675 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.343 -6.409 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.488 -6.817 -0.398 1.00 0.00 H new ATOM 306 N VAL A 22 7.596 -6.441 -3.238 1.00 0.00 N ATOM 307 CA VAL A 22 7.646 -7.403 -4.375 1.00 0.00 C ATOM 308 C VAL A 22 9.093 -7.828 -4.644 1.00 0.00 C ATOM 309 O VAL A 22 9.631 -7.597 -5.708 1.00 0.00 O ATOM 310 CB VAL A 22 7.083 -6.635 -5.572 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.955 -7.576 -6.770 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.703 -6.077 -5.214 1.00 0.00 C ATOM 0 H VAL A 22 8.206 -5.628 -3.329 1.00 0.00 H new ATOM 0 HA VAL A 22 7.079 -8.311 -4.171 1.00 0.00 H new ATOM 0 HB VAL A 22 7.755 -5.815 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.554 -7.028 -7.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.936 -7.976 -7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.283 -8.397 -6.518 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.300 -5.529 -6.066 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.033 -6.899 -4.961 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.792 -5.405 -4.360 1.00 0.00 H new ATOM 322 N ARG A 23 9.725 -8.445 -3.683 1.00 0.00 N ATOM 323 CA ARG A 23 11.137 -8.881 -3.880 1.00 0.00 C ATOM 324 C ARG A 23 12.027 -7.670 -4.169 1.00 0.00 C ATOM 325 O ARG A 23 12.598 -7.546 -5.235 1.00 0.00 O ATOM 326 CB ARG A 23 11.097 -9.816 -5.091 1.00 0.00 C ATOM 327 CG ARG A 23 11.281 -11.262 -4.623 1.00 0.00 C ATOM 328 CD ARG A 23 10.003 -12.054 -4.908 1.00 0.00 C ATOM 329 NE ARG A 23 9.986 -12.236 -6.386 1.00 0.00 N ATOM 330 CZ ARG A 23 9.138 -13.064 -6.936 1.00 0.00 C ATOM 331 NH1 ARG A 23 8.303 -13.740 -6.191 1.00 0.00 N ATOM 332 NH2 ARG A 23 9.124 -13.219 -8.232 1.00 0.00 N ATOM 0 H ARG A 23 9.325 -8.666 -2.771 1.00 0.00 H new ATOM 0 HA ARG A 23 11.545 -9.373 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.147 -9.710 -5.615 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.883 -9.548 -5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.127 -11.718 -5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.506 -11.285 -3.557 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.010 -13.014 -4.392 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.120 -11.515 -4.566 1.00 0.00 H new ATOM 0 HE ARG A 23 10.638 -11.713 -6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.313 -13.622 -5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.642 -14.386 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.775 -12.694 -8.816 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.462 -13.865 -8.661 1.00 0.00 H new ATOM 346 N GLY A 24 12.149 -6.773 -3.229 1.00 0.00 N ATOM 347 CA GLY A 24 13.000 -5.570 -3.452 1.00 0.00 C ATOM 348 C GLY A 24 12.141 -4.433 -4.006 1.00 0.00 C ATOM 349 O GLY A 24 12.647 -3.437 -4.485 1.00 0.00 O ATOM 0 H GLY A 24 11.696 -6.821 -2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.468 -5.264 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.805 -5.805 -4.149 1.00 0.00 H new ATOM 353 N SER A 25 10.845 -4.572 -3.946 1.00 0.00 N ATOM 354 CA SER A 25 9.953 -3.496 -4.470 1.00 0.00 C ATOM 355 C SER A 25 8.843 -3.193 -3.461 1.00 0.00 C ATOM 356 O SER A 25 8.813 -3.739 -2.375 1.00 0.00 O ATOM 357 CB SER A 25 9.367 -4.064 -5.761 1.00 0.00 C ATOM 358 OG SER A 25 9.986 -3.434 -6.875 1.00 0.00 O ATOM 0 H SER A 25 10.364 -5.383 -3.557 1.00 0.00 H new ATOM 0 HA SER A 25 10.487 -2.562 -4.642 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.526 -5.141 -5.803 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.290 -3.900 -5.788 1.00 0.00 H new ATOM 0 HG SER A 25 9.613 -3.798 -7.705 1.00 0.00 H new ATOM 364 N CYS A 26 7.930 -2.328 -3.809 1.00 0.00 N ATOM 365 CA CYS A 26 6.825 -1.993 -2.867 1.00 0.00 C ATOM 366 C CYS A 26 5.562 -1.607 -3.642 1.00 0.00 C ATOM 367 O CYS A 26 5.527 -0.610 -4.335 1.00 0.00 O ATOM 368 CB CYS A 26 7.343 -0.801 -2.059 1.00 0.00 C ATOM 369 SG CYS A 26 5.983 -0.083 -1.105 1.00 0.00 S ATOM 0 H CYS A 26 7.901 -1.839 -4.704 1.00 0.00 H new ATOM 0 HA CYS A 26 6.558 -2.836 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.142 -1.121 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.768 -0.052 -2.727 1.00 0.00 H new ATOM 374 N GLN A 27 4.522 -2.389 -3.529 1.00 0.00 N ATOM 375 CA GLN A 27 3.261 -2.067 -4.255 1.00 0.00 C ATOM 376 C GLN A 27 2.144 -1.750 -3.256 1.00 0.00 C ATOM 377 O GLN A 27 2.226 -2.089 -2.092 1.00 0.00 O ATOM 378 CB GLN A 27 2.925 -3.330 -5.050 1.00 0.00 C ATOM 379 CG GLN A 27 3.703 -3.326 -6.368 1.00 0.00 C ATOM 380 CD GLN A 27 2.805 -2.801 -7.489 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.765 -1.615 -7.746 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.077 -3.641 -8.174 1.00 0.00 N ATOM 0 H GLN A 27 4.492 -3.238 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 27 3.368 -1.196 -4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.178 -4.217 -4.469 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.854 -3.374 -5.248 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.591 -2.701 -6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.045 -4.334 -6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.110 -4.638 -7.959 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.475 -3.301 -8.924 1.00 0.00 H new ATOM 391 N CYS A 28 1.102 -1.101 -3.700 1.00 0.00 N ATOM 392 CA CYS A 28 -0.016 -0.764 -2.772 1.00 0.00 C ATOM 393 C CYS A 28 -1.342 -0.715 -3.533 1.00 0.00 C ATOM 394 O CYS A 28 -1.397 -0.959 -4.722 1.00 0.00 O ATOM 395 CB CYS A 28 0.334 0.617 -2.216 1.00 0.00 C ATOM 396 SG CYS A 28 1.926 0.539 -1.361 1.00 0.00 S ATOM 0 H CYS A 28 0.976 -0.790 -4.663 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.133 -1.505 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.379 1.346 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.443 0.952 -1.529 1.00 0.00 H new ATOM 401 N ARG A 29 -2.412 -0.400 -2.856 1.00 0.00 N ATOM 402 CA ARG A 29 -3.736 -0.335 -3.539 1.00 0.00 C ATOM 403 C ARG A 29 -4.607 0.750 -2.901 1.00 0.00 C ATOM 404 O ARG A 29 -4.344 1.207 -1.807 1.00 0.00 O ATOM 405 CB ARG A 29 -4.360 -1.715 -3.327 1.00 0.00 C ATOM 406 CG ARG A 29 -4.492 -2.429 -4.673 1.00 0.00 C ATOM 407 CD ARG A 29 -5.972 -2.602 -5.017 1.00 0.00 C ATOM 408 NE ARG A 29 -5.991 -3.548 -6.168 1.00 0.00 N ATOM 409 CZ ARG A 29 -5.708 -4.809 -5.985 1.00 0.00 C ATOM 410 NH1 ARG A 29 -5.406 -5.249 -4.794 1.00 0.00 N ATOM 411 NH2 ARG A 29 -5.725 -5.633 -6.998 1.00 0.00 N ATOM 0 H ARG A 29 -2.427 -0.185 -1.859 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.643 -0.088 -4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.742 -2.305 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.339 -1.615 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.992 -1.854 -5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.002 -3.402 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.530 -3.000 -4.170 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.430 -1.649 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.226 -3.209 -7.101 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.391 -4.607 -4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.186 -6.235 -4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.959 -5.291 -7.930 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.504 -6.619 -6.857 1.00 0.00 H new ATOM 425 N ARG A 30 -5.643 1.166 -3.577 1.00 0.00 N ATOM 426 CA ARG A 30 -6.532 2.221 -3.008 1.00 0.00 C ATOM 427 C ARG A 30 -7.959 1.686 -2.860 1.00 0.00 C ATOM 428 O ARG A 30 -8.404 0.860 -3.632 1.00 0.00 O ATOM 429 CB ARG A 30 -6.487 3.364 -4.022 1.00 0.00 C ATOM 430 CG ARG A 30 -5.814 4.583 -3.390 1.00 0.00 C ATOM 431 CD ARG A 30 -6.519 5.857 -3.861 1.00 0.00 C ATOM 432 NE ARG A 30 -5.419 6.792 -4.228 1.00 0.00 N ATOM 433 CZ ARG A 30 -4.690 6.566 -5.288 1.00 0.00 C ATOM 434 NH1 ARG A 30 -4.922 5.518 -6.033 1.00 0.00 N ATOM 435 NH2 ARG A 30 -3.729 7.389 -5.605 1.00 0.00 N ATOM 0 H ARG A 30 -5.913 0.822 -4.498 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.211 2.543 -2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.939 3.053 -4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.497 3.619 -4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.856 4.512 -2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.760 4.614 -3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.168 5.657 -4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.146 6.275 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.234 7.612 -3.650 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.674 4.874 -5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.351 5.344 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.547 8.208 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.159 7.213 -6.433 1.00 0.00 H new