USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 1 CYS N :NH3+ -154:sc= 0.473 (180deg=0.108) USER MOD Single : A 4 HIS : no HD1:sc= -0.358 X(o=-0.36,f=-0.014) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.139) USER MOD Single : A 13 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.0031) USER MOD Single : A 14 GLN : amide:sc=-0.000537 X(o=-0.00054,f=-0.17) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.453 -0.005 -0.005 1.00 72.21 N ATOM 2 CA CYS A 1 2.193 -0.027 -1.261 1.00 54.11 C ATOM 3 C CYS A 1 1.269 0.259 -2.442 1.00 31.04 C ATOM 4 O CYS A 1 1.002 -0.620 -3.261 1.00 62.43 O ATOM 5 CB CYS A 1 2.876 -1.382 -1.451 1.00 64.31 C ATOM 6 SG CYS A 1 1.787 -2.812 -1.155 1.00 64.40 S ATOM 0 H1 CYS A 1 2.098 0.239 0.774 1.00 72.21 H new ATOM 0 H2 CYS A 1 0.694 0.704 -0.061 1.00 72.21 H new ATOM 0 H3 CYS A 1 1.038 -0.943 0.170 1.00 72.21 H new ATOM 0 HA CYS A 1 2.953 0.753 -1.219 1.00 54.11 H new ATOM 0 HB2 CYS A 1 3.267 -1.441 -2.467 1.00 64.31 H new ATOM 0 HB3 CYS A 1 3.730 -1.444 -0.777 1.00 64.31 H new ATOM 11 N ILE A 2 0.784 1.494 -2.521 1.00 64.30 N ATOM 12 CA ILE A 2 -0.108 1.896 -3.601 1.00 62.32 C ATOM 13 C ILE A 2 -1.415 1.112 -3.555 1.00 12.23 C ATOM 14 O ILE A 2 -1.443 -0.086 -3.834 1.00 21.02 O ATOM 15 CB ILE A 2 0.550 1.694 -4.979 1.00 72.22 C ATOM 16 CG1 ILE A 2 1.894 2.423 -5.039 1.00 33.41 C ATOM 17 CG2 ILE A 2 -0.374 2.184 -6.084 1.00 33.11 C ATOM 18 CD1 ILE A 2 1.774 3.924 -4.897 1.00 72.14 C ATOM 0 H ILE A 2 0.994 2.233 -1.850 1.00 64.30 H new ATOM 0 HA ILE A 2 -0.318 2.956 -3.459 1.00 62.32 H new ATOM 0 HB ILE A 2 0.729 0.629 -5.127 1.00 72.22 H new ATOM 0 HG12 ILE A 2 2.540 2.042 -4.248 1.00 33.41 H new ATOM 0 HG13 ILE A 2 2.381 2.194 -5.987 1.00 33.41 H new ATOM 0 HG21 ILE A 2 0.105 2.035 -7.052 1.00 33.11 H new ATOM 0 HG22 ILE A 2 -1.309 1.624 -6.051 1.00 33.11 H new ATOM 0 HG23 ILE A 2 -0.581 3.245 -5.942 1.00 33.11 H new ATOM 0 HD11 ILE A 2 2.765 4.375 -4.949 1.00 72.14 H new ATOM 0 HD12 ILE A 2 1.154 4.317 -5.703 1.00 72.14 H new ATOM 0 HD13 ILE A 2 1.316 4.163 -3.937 1.00 72.14 H new ATOM 30 N ALA A 3 -2.497 1.798 -3.202 1.00 15.04 N ATOM 31 CA ALA A 3 -3.809 1.168 -3.122 1.00 73.43 C ATOM 32 C ALA A 3 -4.222 0.588 -4.471 1.00 54.31 C ATOM 33 O ALA A 3 -3.686 0.970 -5.512 1.00 74.53 O ATOM 34 CB ALA A 3 -4.847 2.168 -2.635 1.00 70.12 C ATOM 0 H ALA A 3 -2.491 2.790 -2.967 1.00 15.04 H new ATOM 0 HA ALA A 3 -3.748 0.348 -2.406 1.00 73.43 H new ATOM 0 HB1 ALA A 3 -5.822 1.683 -2.580 1.00 70.12 H new ATOM 0 HB2 ALA A 3 -4.566 2.531 -1.646 1.00 70.12 H new ATOM 0 HB3 ALA A 3 -4.898 3.007 -3.329 1.00 70.12 H new ATOM 40 N HIS A 4 -5.178 -0.335 -4.446 1.00 20.43 N ATOM 41 CA HIS A 4 -5.663 -0.968 -5.667 1.00 42.44 C ATOM 42 C HIS A 4 -6.035 0.081 -6.711 1.00 14.31 C ATOM 43 O HIS A 4 -6.899 0.926 -6.475 1.00 54.21 O ATOM 44 CB HIS A 4 -6.872 -1.853 -5.363 1.00 65.34 C ATOM 45 CG HIS A 4 -6.539 -3.311 -5.277 1.00 73.15 C ATOM 46 ND1 HIS A 4 -5.835 -3.862 -4.228 1.00 2.12 N ATOM 47 CD2 HIS A 4 -6.821 -4.334 -6.118 1.00 21.33 C ATOM 48 CE1 HIS A 4 -5.696 -5.160 -4.427 1.00 22.40 C ATOM 49 NE2 HIS A 4 -6.286 -5.473 -5.567 1.00 2.33 N ATOM 0 H HIS A 4 -5.632 -0.661 -3.593 1.00 20.43 H new ATOM 0 HA HIS A 4 -4.861 -1.588 -6.069 1.00 42.44 H new ATOM 0 HB2 HIS A 4 -7.318 -1.534 -4.421 1.00 65.34 H new ATOM 0 HB3 HIS A 4 -7.624 -1.705 -6.138 1.00 65.34 H new ATOM 0 HD2 HIS A 4 -7.365 -4.267 -7.049 1.00 21.33 H new ATOM 0 HE1 HIS A 4 -5.187 -5.849 -3.769 1.00 22.40 H new ATOM 0 HE2 HIS A 4 -6.336 -6.408 -5.972 1.00 2.33 H new ATOM 57 N TYR A 5 -5.378 0.021 -7.864 1.00 10.44 N ATOM 58 CA TYR A 5 -5.638 0.968 -8.942 1.00 20.12 C ATOM 59 C TYR A 5 -5.344 2.397 -8.495 1.00 61.30 C ATOM 60 O TYR A 5 -6.028 3.338 -8.895 1.00 62.34 O ATOM 61 CB TYR A 5 -7.091 0.856 -9.408 1.00 4.13 C ATOM 62 CG TYR A 5 -7.602 -0.566 -9.460 1.00 10.22 C ATOM 63 CD1 TYR A 5 -6.807 -1.593 -9.953 1.00 22.11 C ATOM 64 CD2 TYR A 5 -8.880 -0.882 -9.017 1.00 74.00 C ATOM 65 CE1 TYR A 5 -7.270 -2.894 -10.003 1.00 40.32 C ATOM 66 CE2 TYR A 5 -9.351 -2.180 -9.062 1.00 53.12 C ATOM 67 CZ TYR A 5 -8.543 -3.182 -9.556 1.00 64.12 C ATOM 68 OH TYR A 5 -9.008 -4.476 -9.604 1.00 55.01 O ATOM 0 H TYR A 5 -4.662 -0.673 -8.076 1.00 10.44 H new ATOM 0 HA TYR A 5 -4.977 0.724 -9.773 1.00 20.12 H new ATOM 0 HB2 TYR A 5 -7.725 1.437 -8.738 1.00 4.13 H new ATOM 0 HB3 TYR A 5 -7.182 1.302 -10.398 1.00 4.13 H new ATOM 0 HD1 TYR A 5 -5.810 -1.371 -10.303 1.00 22.11 H new ATOM 0 HD2 TYR A 5 -9.516 -0.100 -8.631 1.00 74.00 H new ATOM 0 HE1 TYR A 5 -6.639 -3.681 -10.390 1.00 40.32 H new ATOM 0 HE2 TYR A 5 -10.347 -2.409 -8.712 1.00 53.12 H new ATOM 0 HH TYR A 5 -9.922 -4.509 -9.251 1.00 55.01 H new ATOM 78 N GLY A 6 -4.319 2.550 -7.662 1.00 12.43 N ATOM 79 CA GLY A 6 -3.951 3.867 -7.174 1.00 22.52 C ATOM 80 C GLY A 6 -2.816 4.482 -7.967 1.00 44.34 C ATOM 81 O GLY A 6 -2.148 3.799 -8.744 1.00 73.31 O ATOM 0 H GLY A 6 -3.737 1.787 -7.317 1.00 12.43 H new ATOM 0 HA2 GLY A 6 -4.820 4.524 -7.220 1.00 22.52 H new ATOM 0 HA3 GLY A 6 -3.661 3.795 -6.126 1.00 22.52 H new ATOM 85 N LYS A 7 -2.596 5.778 -7.774 1.00 43.42 N ATOM 86 CA LYS A 7 -1.534 6.488 -8.478 1.00 21.12 C ATOM 87 C LYS A 7 -0.162 6.051 -7.975 1.00 3.11 C ATOM 88 O LYS A 7 -0.013 5.638 -6.824 1.00 53.23 O ATOM 89 CB LYS A 7 -1.697 7.999 -8.299 1.00 41.12 C ATOM 90 CG LYS A 7 -1.632 8.776 -9.603 1.00 15.03 C ATOM 91 CD LYS A 7 -0.293 9.474 -9.770 1.00 54.41 C ATOM 92 CE LYS A 7 -0.100 10.567 -8.729 1.00 74.42 C ATOM 93 NZ LYS A 7 0.884 11.591 -9.176 1.00 54.01 N ATOM 0 H LYS A 7 -3.139 6.359 -7.135 1.00 43.42 H new ATOM 0 HA LYS A 7 -1.608 6.244 -9.538 1.00 21.12 H new ATOM 0 HB2 LYS A 7 -2.653 8.198 -7.814 1.00 41.12 H new ATOM 0 HB3 LYS A 7 -0.918 8.363 -7.629 1.00 41.12 H new ATOM 0 HG2 LYS A 7 -1.797 8.098 -10.440 1.00 15.03 H new ATOM 0 HG3 LYS A 7 -2.434 9.514 -9.628 1.00 15.03 H new ATOM 0 HD2 LYS A 7 0.512 8.744 -9.686 1.00 54.41 H new ATOM 0 HD3 LYS A 7 -0.229 9.906 -10.769 1.00 54.41 H new ATOM 0 HE2 LYS A 7 -1.057 11.047 -8.525 1.00 74.42 H new ATOM 0 HE3 LYS A 7 0.239 10.122 -7.794 1.00 74.42 H new ATOM 0 HZ1 LYS A 7 0.876 12.393 -8.514 1.00 54.01 H new ATOM 0 HZ2 LYS A 7 1.835 11.171 -9.199 1.00 54.01 H new ATOM 0 HZ3 LYS A 7 0.629 11.925 -10.127 1.00 54.01 H new ATOM 107 N CYS A 8 0.839 6.146 -8.843 1.00 65.05 N ATOM 108 CA CYS A 8 2.200 5.762 -8.488 1.00 21.22 C ATOM 109 C CYS A 8 3.146 6.955 -8.587 1.00 51.32 C ATOM 110 O CYS A 8 2.938 7.859 -9.397 1.00 3.32 O ATOM 111 CB CYS A 8 2.688 4.633 -9.398 1.00 42.21 C ATOM 112 SG CYS A 8 3.202 3.129 -8.508 1.00 14.23 S ATOM 0 H CYS A 8 0.733 6.486 -9.799 1.00 65.05 H new ATOM 0 HA CYS A 8 2.194 5.411 -7.456 1.00 21.22 H new ATOM 0 HB2 CYS A 8 1.892 4.375 -10.097 1.00 42.21 H new ATOM 0 HB3 CYS A 8 3.527 4.996 -9.991 1.00 42.21 H new ATOM 117 N ASP A 9 4.184 6.951 -7.759 1.00 23.53 N ATOM 118 CA ASP A 9 5.163 8.031 -7.754 1.00 2.45 C ATOM 119 C ASP A 9 6.078 7.942 -8.971 1.00 24.42 C ATOM 120 O ASP A 9 6.587 8.952 -9.453 1.00 45.32 O ATOM 121 CB ASP A 9 5.995 7.989 -6.471 1.00 32.14 C ATOM 122 CG ASP A 9 5.233 8.513 -5.269 1.00 72.41 C ATOM 123 OD1 ASP A 9 3.988 8.412 -5.266 1.00 32.34 O ATOM 124 OD2 ASP A 9 5.881 9.023 -4.332 1.00 64.30 O ATOM 0 H ASP A 9 4.369 6.211 -7.082 1.00 23.53 H new ATOM 0 HA ASP A 9 4.623 8.977 -7.797 1.00 2.45 H new ATOM 0 HB2 ASP A 9 6.310 6.963 -6.279 1.00 32.14 H new ATOM 0 HB3 ASP A 9 6.901 8.580 -6.609 1.00 32.14 H new ATOM 129 N GLY A 10 6.284 6.723 -9.462 1.00 53.21 N ATOM 130 CA GLY A 10 7.138 6.524 -10.618 1.00 24.32 C ATOM 131 C GLY A 10 8.421 5.794 -10.271 1.00 71.24 C ATOM 132 O GLY A 10 8.614 4.643 -10.666 1.00 11.34 O ATOM 0 H GLY A 10 5.875 5.871 -9.080 1.00 53.21 H new ATOM 0 HA2 GLY A 10 6.595 5.958 -11.375 1.00 24.32 H new ATOM 0 HA3 GLY A 10 7.381 7.491 -11.057 1.00 24.32 H new ATOM 136 N ILE A 11 9.300 6.464 -9.534 1.00 63.41 N ATOM 137 CA ILE A 11 10.571 5.871 -9.136 1.00 1.13 C ATOM 138 C ILE A 11 10.354 4.598 -8.325 1.00 11.13 C ATOM 139 O ILE A 11 11.214 3.718 -8.290 1.00 63.11 O ATOM 140 CB ILE A 11 11.416 6.856 -8.307 1.00 44.31 C ATOM 141 CG1 ILE A 11 12.880 6.802 -8.748 1.00 45.43 C ATOM 142 CG2 ILE A 11 11.293 6.543 -6.824 1.00 33.34 C ATOM 143 CD1 ILE A 11 13.484 5.417 -8.673 1.00 55.23 C ATOM 0 H ILE A 11 9.156 7.417 -9.200 1.00 63.41 H new ATOM 0 HA ILE A 11 11.107 5.627 -10.054 1.00 1.13 H new ATOM 0 HB ILE A 11 11.041 7.865 -8.477 1.00 44.31 H new ATOM 0 HG12 ILE A 11 12.956 7.168 -9.772 1.00 45.43 H new ATOM 0 HG13 ILE A 11 13.464 7.478 -8.124 1.00 45.43 H new ATOM 0 HG21 ILE A 11 11.896 7.248 -6.252 1.00 33.34 H new ATOM 0 HG22 ILE A 11 10.250 6.628 -6.520 1.00 33.34 H new ATOM 0 HG23 ILE A 11 11.645 5.529 -6.636 1.00 33.34 H new ATOM 0 HD11 ILE A 11 14.523 5.455 -9.000 1.00 55.23 H new ATOM 0 HD12 ILE A 11 13.440 5.056 -7.645 1.00 55.23 H new ATOM 0 HD13 ILE A 11 12.924 4.741 -9.319 1.00 55.23 H new ATOM 155 N ILE A 12 9.198 4.507 -7.675 1.00 63.13 N ATOM 156 CA ILE A 12 8.867 3.340 -6.867 1.00 52.10 C ATOM 157 C ILE A 12 7.998 2.359 -7.648 1.00 3.55 C ATOM 158 O ILE A 12 6.779 2.511 -7.713 1.00 62.15 O ATOM 159 CB ILE A 12 8.133 3.741 -5.574 1.00 3.24 C ATOM 160 CG1 ILE A 12 8.992 4.705 -4.752 1.00 61.02 C ATOM 161 CG2 ILE A 12 7.786 2.506 -4.757 1.00 34.50 C ATOM 162 CD1 ILE A 12 8.317 6.030 -4.475 1.00 71.13 C ATOM 0 H ILE A 12 8.476 5.227 -7.692 1.00 63.13 H new ATOM 0 HA ILE A 12 9.810 2.859 -6.606 1.00 52.10 H new ATOM 0 HB ILE A 12 7.206 4.248 -5.843 1.00 3.24 H new ATOM 0 HG12 ILE A 12 9.249 4.232 -3.804 1.00 61.02 H new ATOM 0 HG13 ILE A 12 9.927 4.887 -5.281 1.00 61.02 H new ATOM 0 HG21 ILE A 12 7.268 2.806 -3.846 1.00 34.50 H new ATOM 0 HG22 ILE A 12 7.141 1.852 -5.343 1.00 34.50 H new ATOM 0 HG23 ILE A 12 8.701 1.974 -4.495 1.00 34.50 H new ATOM 0 HD11 ILE A 12 8.984 6.662 -3.888 1.00 71.13 H new ATOM 0 HD12 ILE A 12 8.085 6.524 -5.418 1.00 71.13 H new ATOM 0 HD13 ILE A 12 7.396 5.860 -3.918 1.00 71.13 H new ATOM 174 N ASN A 13 8.635 1.352 -8.236 1.00 41.33 N ATOM 175 CA ASN A 13 7.920 0.345 -9.012 1.00 3.03 C ATOM 176 C ASN A 13 7.465 -0.806 -8.120 1.00 14.22 C ATOM 177 O ASN A 13 7.003 -1.837 -8.608 1.00 41.34 O ATOM 178 CB ASN A 13 8.810 -0.188 -10.137 1.00 34.32 C ATOM 179 CG ASN A 13 9.169 0.884 -11.147 1.00 60.02 C ATOM 180 OD1 ASN A 13 8.663 0.890 -12.270 1.00 21.35 O ATOM 181 ND2 ASN A 13 10.047 1.798 -10.752 1.00 43.31 N ATOM 0 H ASN A 13 9.644 1.211 -8.190 1.00 41.33 H new ATOM 0 HA ASN A 13 7.038 0.815 -9.447 1.00 3.03 H new ATOM 0 HB2 ASN A 13 9.724 -0.601 -9.709 1.00 34.32 H new ATOM 0 HB3 ASN A 13 8.298 -1.005 -10.645 1.00 34.32 H new ATOM 0 HD21 ASN A 13 10.328 2.544 -11.388 1.00 43.31 H new ATOM 0 HD22 ASN A 13 10.441 1.754 -9.812 1.00 43.31 H new ATOM 188 N GLN A 14 7.597 -0.621 -6.810 1.00 43.33 N ATOM 189 CA GLN A 14 7.199 -1.644 -5.851 1.00 1.45 C ATOM 190 C GLN A 14 5.691 -1.619 -5.623 1.00 62.10 C ATOM 191 O GLN A 14 5.221 -1.240 -4.550 1.00 74.11 O ATOM 192 CB GLN A 14 7.930 -1.439 -4.523 1.00 25.33 C ATOM 193 CG GLN A 14 9.394 -1.850 -4.565 1.00 35.05 C ATOM 194 CD GLN A 14 10.302 -0.728 -5.027 1.00 53.15 C ATOM 195 OE1 GLN A 14 10.580 0.210 -4.280 1.00 33.15 O ATOM 196 NE2 GLN A 14 10.770 -0.818 -6.267 1.00 30.02 N ATOM 0 H GLN A 14 7.976 0.227 -6.389 1.00 43.33 H new ATOM 0 HA GLN A 14 7.470 -2.617 -6.262 1.00 1.45 H new ATOM 0 HB2 GLN A 14 7.864 -0.389 -4.240 1.00 25.33 H new ATOM 0 HB3 GLN A 14 7.423 -2.011 -3.746 1.00 25.33 H new ATOM 0 HG2 GLN A 14 9.704 -2.178 -3.573 1.00 35.05 H new ATOM 0 HG3 GLN A 14 9.509 -2.704 -5.233 1.00 35.05 H new ATOM 0 HE21 GLN A 14 10.514 -1.613 -6.852 1.00 30.02 H new ATOM 0 HE22 GLN A 14 11.385 -0.092 -6.634 1.00 30.02 H new ATOM 205 N CYS A 15 4.938 -2.025 -6.639 1.00 71.35 N ATOM 206 CA CYS A 15 3.483 -2.050 -6.552 1.00 12.43 C ATOM 207 C CYS A 15 2.976 -3.467 -6.302 1.00 65.44 C ATOM 208 O CYS A 15 2.967 -4.303 -7.207 1.00 22.34 O ATOM 209 CB CYS A 15 2.864 -1.494 -7.836 1.00 2.21 C ATOM 210 SG CYS A 15 1.076 -1.168 -7.719 1.00 74.44 S ATOM 0 H CYS A 15 5.312 -2.342 -7.534 1.00 71.35 H new ATOM 0 HA CYS A 15 3.184 -1.423 -5.712 1.00 12.43 H new ATOM 0 HB2 CYS A 15 3.375 -0.568 -8.101 1.00 2.21 H new ATOM 0 HB3 CYS A 15 3.041 -2.200 -8.647 1.00 2.21 H new ATOM 215 N CYS A 16 2.556 -3.731 -5.070 1.00 33.11 N ATOM 216 CA CYS A 16 2.048 -5.047 -4.700 1.00 12.42 C ATOM 217 C CYS A 16 0.914 -5.473 -5.628 1.00 13.44 C ATOM 218 O CYS A 16 1.038 -6.447 -6.369 1.00 74.35 O ATOM 219 CB CYS A 16 1.560 -5.038 -3.250 1.00 35.51 C ATOM 220 SG CYS A 16 2.791 -4.427 -2.054 1.00 75.42 S ATOM 0 H CYS A 16 2.557 -3.051 -4.310 1.00 33.11 H new ATOM 0 HA CYS A 16 2.862 -5.765 -4.798 1.00 12.42 H new ATOM 0 HB2 CYS A 16 0.666 -4.419 -3.183 1.00 35.51 H new ATOM 0 HB3 CYS A 16 1.268 -6.050 -2.970 1.00 35.51 H new ATOM 225 N ASP A 17 -0.190 -4.735 -5.580 1.00 74.51 N ATOM 226 CA ASP A 17 -1.347 -5.035 -6.417 1.00 25.22 C ATOM 227 C ASP A 17 -1.825 -3.786 -7.151 1.00 23.23 C ATOM 228 O ASP A 17 -1.500 -2.657 -6.782 1.00 64.33 O ATOM 229 CB ASP A 17 -2.482 -5.609 -5.568 1.00 71.31 C ATOM 230 CG ASP A 17 -2.638 -7.107 -5.747 1.00 13.33 C ATOM 231 OD1 ASP A 17 -1.631 -7.775 -6.061 1.00 32.41 O ATOM 232 OD2 ASP A 17 -3.767 -7.610 -5.571 1.00 74.05 O ATOM 0 H ASP A 17 -0.308 -3.925 -4.971 1.00 74.51 H new ATOM 0 HA ASP A 17 -1.047 -5.777 -7.157 1.00 25.22 H new ATOM 0 HB2 ASP A 17 -2.293 -5.389 -4.517 1.00 71.31 H new ATOM 0 HB3 ASP A 17 -3.416 -5.115 -5.834 1.00 71.31 H new ATOM 237 N PRO A 18 -2.615 -3.991 -8.215 1.00 44.12 N ATOM 238 CA PRO A 18 -3.008 -5.330 -8.663 1.00 63.24 C ATOM 239 C PRO A 18 -1.839 -6.109 -9.258 1.00 11.22 C ATOM 240 O PRO A 18 -1.599 -7.260 -8.893 1.00 44.41 O ATOM 241 CB PRO A 18 -4.064 -5.050 -9.735 1.00 41.33 C ATOM 242 CG PRO A 18 -3.739 -3.686 -10.240 1.00 22.13 C ATOM 243 CD PRO A 18 -3.184 -2.931 -9.064 1.00 14.24 C ATOM 0 HA PRO A 18 -3.370 -5.945 -7.839 1.00 63.24 H new ATOM 0 HB2 PRO A 18 -4.021 -5.789 -10.535 1.00 41.33 H new ATOM 0 HB3 PRO A 18 -5.071 -5.089 -9.319 1.00 41.33 H new ATOM 0 HG2 PRO A 18 -3.013 -3.733 -11.052 1.00 22.13 H new ATOM 0 HG3 PRO A 18 -4.628 -3.194 -10.635 1.00 22.13 H new ATOM 0 HD2 PRO A 18 -2.425 -2.211 -9.371 1.00 14.24 H new ATOM 0 HD3 PRO A 18 -3.961 -2.372 -8.542 1.00 14.24 H new ATOM 251 N TRP A 19 -1.117 -5.474 -10.174 1.00 25.14 N ATOM 252 CA TRP A 19 0.028 -6.108 -10.818 1.00 71.31 C ATOM 253 C TRP A 19 1.267 -5.225 -10.719 1.00 53.05 C ATOM 254 O TRP A 19 2.020 -5.301 -9.748 1.00 62.40 O ATOM 255 CB TRP A 19 -0.287 -6.405 -12.285 1.00 43.13 C ATOM 256 CG TRP A 19 -1.343 -7.452 -12.466 1.00 71.53 C ATOM 257 CD1 TRP A 19 -2.677 -7.244 -12.672 1.00 71.30 C ATOM 258 CD2 TRP A 19 -1.153 -8.872 -12.456 1.00 15.44 C ATOM 259 NE1 TRP A 19 -3.328 -8.449 -12.790 1.00 12.51 N ATOM 260 CE2 TRP A 19 -2.416 -9.462 -12.662 1.00 23.13 C ATOM 261 CE3 TRP A 19 -0.040 -9.701 -12.294 1.00 54.22 C ATOM 262 CZ2 TRP A 19 -2.593 -10.842 -12.709 1.00 23.32 C ATOM 263 CZ3 TRP A 19 -0.218 -11.070 -12.341 1.00 23.42 C ATOM 264 CH2 TRP A 19 -1.486 -11.630 -12.548 1.00 24.24 C ATOM 0 H TRP A 19 -1.304 -4.521 -10.487 1.00 25.14 H new ATOM 0 HA TRP A 19 0.232 -7.045 -10.300 1.00 71.31 H new ATOM 0 HB2 TRP A 19 -0.610 -5.485 -12.773 1.00 43.13 H new ATOM 0 HB3 TRP A 19 0.625 -6.729 -12.787 1.00 43.13 H new ATOM 0 HD1 TRP A 19 -3.151 -6.275 -12.733 1.00 71.30 H new ATOM 0 HE1 TRP A 19 -4.329 -8.569 -12.947 1.00 12.51 H new ATOM 0 HE3 TRP A 19 0.941 -9.279 -12.135 1.00 54.22 H new ATOM 0 HZ2 TRP A 19 -3.570 -11.275 -12.867 1.00 23.32 H new ATOM 0 HZ3 TRP A 19 0.635 -11.720 -12.216 1.00 23.42 H new ATOM 0 HH2 TRP A 19 -1.591 -12.704 -12.581 1.00 24.24 H new ATOM 275 N LEU A 20 1.472 -4.387 -11.729 1.00 64.05 N ATOM 276 CA LEU A 20 2.621 -3.488 -11.756 1.00 50.00 C ATOM 277 C LEU A 20 2.188 -2.060 -12.073 1.00 72.32 C ATOM 278 O LEU A 20 1.104 -1.834 -12.613 1.00 21.15 O ATOM 279 CB LEU A 20 3.643 -3.965 -12.790 1.00 12.43 C ATOM 280 CG LEU A 20 3.069 -4.598 -14.058 1.00 44.50 C ATOM 281 CD1 LEU A 20 2.083 -3.653 -14.727 1.00 12.01 C ATOM 282 CD2 LEU A 20 4.188 -4.972 -15.020 1.00 34.23 C ATOM 0 H LEU A 20 0.858 -4.311 -12.540 1.00 64.05 H new ATOM 0 HA LEU A 20 3.082 -3.497 -10.768 1.00 50.00 H new ATOM 0 HB2 LEU A 20 4.261 -3.115 -13.080 1.00 12.43 H new ATOM 0 HB3 LEU A 20 4.302 -4.690 -12.312 1.00 12.43 H new ATOM 0 HG LEU A 20 2.537 -5.507 -13.779 1.00 44.50 H new ATOM 0 HD11 LEU A 20 1.685 -4.120 -15.628 1.00 12.01 H new ATOM 0 HD12 LEU A 20 1.266 -3.434 -14.040 1.00 12.01 H new ATOM 0 HD13 LEU A 20 2.591 -2.726 -14.994 1.00 12.01 H new ATOM 0 HD21 LEU A 20 3.762 -5.421 -15.917 1.00 34.23 H new ATOM 0 HD22 LEU A 20 4.747 -4.077 -15.293 1.00 34.23 H new ATOM 0 HD23 LEU A 20 4.857 -5.686 -14.540 1.00 34.23 H new ATOM 294 N CYS A 21 3.042 -1.100 -11.737 1.00 2.31 N ATOM 295 CA CYS A 21 2.750 0.306 -11.987 1.00 12.41 C ATOM 296 C CYS A 21 3.207 0.717 -13.383 1.00 43.25 C ATOM 297 O CYS A 21 4.370 0.537 -13.747 1.00 3.44 O ATOM 298 CB CYS A 21 3.431 1.185 -10.936 1.00 40.30 C ATOM 299 SG CYS A 21 2.352 1.653 -9.545 1.00 54.53 S ATOM 0 H CYS A 21 3.943 -1.270 -11.290 1.00 2.31 H new ATOM 0 HA CYS A 21 1.671 0.444 -11.922 1.00 12.41 H new ATOM 0 HB2 CYS A 21 4.301 0.657 -10.545 1.00 40.30 H new ATOM 0 HB3 CYS A 21 3.798 2.091 -11.418 1.00 40.30 H new ATOM 304 N THR A 22 2.284 1.271 -14.164 1.00 21.31 N ATOM 305 CA THR A 22 2.591 1.706 -15.520 1.00 42.33 C ATOM 306 C THR A 22 1.740 2.907 -15.918 1.00 62.11 C ATOM 307 O THR A 22 0.537 2.957 -15.662 1.00 51.43 O ATOM 308 CB THR A 22 2.367 0.573 -16.539 1.00 22.33 C ATOM 309 OG1 THR A 22 3.216 -0.538 -16.230 1.00 30.44 O ATOM 310 CG2 THR A 22 2.648 1.054 -17.954 1.00 63.43 C ATOM 0 H THR A 22 1.317 1.429 -13.879 1.00 21.31 H new ATOM 0 HA THR A 22 3.643 1.990 -15.529 1.00 42.33 H new ATOM 0 HB THR A 22 1.324 0.261 -16.479 1.00 22.33 H new ATOM 0 HG1 THR A 22 3.067 -1.255 -16.881 1.00 30.44 H new ATOM 0 HG21 THR A 22 2.483 0.236 -18.656 1.00 63.43 H new ATOM 0 HG22 THR A 22 1.980 1.881 -18.197 1.00 63.43 H new ATOM 0 HG23 THR A 22 3.682 1.390 -18.025 1.00 63.43 H new ATOM 318 N PRO A 23 2.377 3.898 -16.560 1.00 32.13 N ATOM 319 CA PRO A 23 3.809 3.849 -16.869 1.00 12.10 C ATOM 320 C PRO A 23 4.676 3.968 -15.620 1.00 50.54 C ATOM 321 O PRO A 23 4.203 4.314 -14.537 1.00 72.54 O ATOM 322 CB PRO A 23 4.016 5.060 -17.782 1.00 1.43 C ATOM 323 CG PRO A 23 2.920 6.002 -17.417 1.00 25.43 C ATOM 324 CD PRO A 23 1.748 5.143 -17.032 1.00 74.41 C ATOM 0 HA PRO A 23 4.096 2.901 -17.324 1.00 12.10 H new ATOM 0 HB2 PRO A 23 4.995 5.512 -17.624 1.00 1.43 H new ATOM 0 HB3 PRO A 23 3.961 4.777 -18.833 1.00 1.43 H new ATOM 0 HG2 PRO A 23 3.219 6.647 -16.591 1.00 25.43 H new ATOM 0 HG3 PRO A 23 2.669 6.652 -18.255 1.00 25.43 H new ATOM 0 HD2 PRO A 23 1.147 5.610 -16.252 1.00 74.41 H new ATOM 0 HD3 PRO A 23 1.087 4.963 -17.879 1.00 74.41 H new ATOM 332 N PRO A 24 5.976 3.677 -15.772 1.00 45.20 N ATOM 333 CA PRO A 24 6.937 3.746 -14.667 1.00 21.11 C ATOM 334 C PRO A 24 7.209 5.179 -14.223 1.00 42.35 C ATOM 335 O PRO A 24 7.854 5.410 -13.200 1.00 43.44 O ATOM 336 CB PRO A 24 8.203 3.120 -15.258 1.00 32.43 C ATOM 337 CG PRO A 24 8.080 3.331 -16.727 1.00 54.12 C ATOM 338 CD PRO A 24 6.609 3.259 -17.034 1.00 43.01 C ATOM 0 HA PRO A 24 6.570 3.238 -13.776 1.00 21.11 H new ATOM 0 HB2 PRO A 24 9.101 3.596 -14.864 1.00 32.43 H new ATOM 0 HB3 PRO A 24 8.271 2.060 -15.015 1.00 32.43 H new ATOM 0 HG2 PRO A 24 8.493 4.297 -17.018 1.00 54.12 H new ATOM 0 HG3 PRO A 24 8.631 2.569 -17.278 1.00 54.12 H new ATOM 0 HD2 PRO A 24 6.338 3.919 -17.858 1.00 43.01 H new ATOM 0 HD3 PRO A 24 6.307 2.252 -17.321 1.00 43.01 H new ATOM 346 N ILE A 25 6.713 6.138 -14.999 1.00 23.33 N ATOM 347 CA ILE A 25 6.902 7.548 -14.684 1.00 1.30 C ATOM 348 C ILE A 25 5.579 8.212 -14.319 1.00 33.04 C ATOM 349 O ILE A 25 4.968 8.896 -15.141 1.00 20.15 O ATOM 350 CB ILE A 25 7.536 8.308 -15.864 1.00 0.41 C ATOM 351 CG1 ILE A 25 6.828 7.948 -17.171 1.00 75.51 C ATOM 352 CG2 ILE A 25 9.022 7.997 -15.957 1.00 43.22 C ATOM 353 CD1 ILE A 25 6.896 9.039 -18.217 1.00 34.34 C ATOM 0 H ILE A 25 6.178 5.964 -15.850 1.00 23.33 H new ATOM 0 HA ILE A 25 7.576 7.593 -13.829 1.00 1.30 H new ATOM 0 HB ILE A 25 7.419 9.378 -15.693 1.00 0.41 H new ATOM 0 HG12 ILE A 25 7.272 7.039 -17.577 1.00 75.51 H new ATOM 0 HG13 ILE A 25 5.783 7.725 -16.959 1.00 75.51 H new ATOM 0 HG21 ILE A 25 9.456 8.541 -16.796 1.00 43.22 H new ATOM 0 HG22 ILE A 25 9.516 8.300 -15.034 1.00 43.22 H new ATOM 0 HG23 ILE A 25 9.161 6.927 -16.109 1.00 43.22 H new ATOM 0 HD11 ILE A 25 6.373 8.714 -19.116 1.00 34.34 H new ATOM 0 HD12 ILE A 25 6.426 9.943 -17.831 1.00 34.34 H new ATOM 0 HD13 ILE A 25 7.938 9.247 -18.458 1.00 34.34 H new ATOM 365 N ILE A 26 5.142 8.007 -13.080 1.00 63.24 N ATOM 366 CA ILE A 26 3.893 8.588 -12.605 1.00 72.33 C ATOM 367 C ILE A 26 2.707 8.083 -13.420 1.00 31.41 C ATOM 368 O ILE A 26 2.491 8.511 -14.553 1.00 13.24 O ATOM 369 CB ILE A 26 3.927 10.126 -12.669 1.00 41.22 C ATOM 370 CG1 ILE A 26 5.105 10.666 -11.855 1.00 53.11 C ATOM 371 CG2 ILE A 26 2.615 10.707 -12.162 1.00 63.34 C ATOM 372 CD1 ILE A 26 6.395 10.746 -12.640 1.00 5.13 C ATOM 0 H ILE A 26 5.635 7.443 -12.388 1.00 63.24 H new ATOM 0 HA ILE A 26 3.776 8.278 -11.567 1.00 72.33 H new ATOM 0 HB ILE A 26 4.058 10.429 -13.708 1.00 41.22 H new ATOM 0 HG12 ILE A 26 4.854 11.659 -11.482 1.00 53.11 H new ATOM 0 HG13 ILE A 26 5.258 10.028 -10.985 1.00 53.11 H new ATOM 0 HG21 ILE A 26 2.655 11.795 -12.214 1.00 63.34 H new ATOM 0 HG22 ILE A 26 1.794 10.344 -12.780 1.00 63.34 H new ATOM 0 HG23 ILE A 26 2.456 10.398 -11.129 1.00 63.34 H new ATOM 0 HD11 ILE A 26 7.186 11.137 -12.001 1.00 5.13 H new ATOM 0 HD12 ILE A 26 6.670 9.751 -12.990 1.00 5.13 H new ATOM 0 HD13 ILE A 26 6.260 11.408 -13.496 1.00 5.13 H new ATOM 384 N GLY A 27 1.939 7.169 -12.834 1.00 22.24 N ATOM 385 CA GLY A 27 0.783 6.621 -13.519 1.00 11.24 C ATOM 386 C GLY A 27 -0.157 5.893 -12.578 1.00 52.43 C ATOM 387 O GLY A 27 -0.305 6.276 -11.417 1.00 61.14 O ATOM 0 H GLY A 27 2.097 6.798 -11.897 1.00 22.24 H new ATOM 0 HA2 GLY A 27 0.243 7.427 -14.016 1.00 11.24 H new ATOM 0 HA3 GLY A 27 1.117 5.935 -14.297 1.00 11.24 H new ATOM 391 N PHE A 28 -0.796 4.842 -13.080 1.00 33.20 N ATOM 392 CA PHE A 28 -1.730 4.060 -12.277 1.00 64.03 C ATOM 393 C PHE A 28 -1.389 2.574 -12.341 1.00 20.14 C ATOM 394 O PHE A 28 -1.074 2.042 -13.406 1.00 3.24 O ATOM 395 CB PHE A 28 -3.164 4.287 -12.759 1.00 60.01 C ATOM 396 CG PHE A 28 -3.596 5.724 -12.699 1.00 14.15 C ATOM 397 CD1 PHE A 28 -3.921 6.313 -11.487 1.00 52.13 C ATOM 398 CD2 PHE A 28 -3.678 6.486 -13.853 1.00 75.21 C ATOM 399 CE1 PHE A 28 -4.319 7.636 -11.428 1.00 31.51 C ATOM 400 CE2 PHE A 28 -4.075 7.809 -13.800 1.00 33.42 C ATOM 401 CZ PHE A 28 -4.397 8.384 -12.586 1.00 72.20 C ATOM 0 H PHE A 28 -0.685 4.512 -14.039 1.00 33.20 H new ATOM 0 HA PHE A 28 -1.646 4.390 -11.242 1.00 64.03 H new ATOM 0 HB2 PHE A 28 -3.254 3.931 -13.785 1.00 60.01 H new ATOM 0 HB3 PHE A 28 -3.842 3.686 -12.153 1.00 60.01 H new ATOM 0 HD1 PHE A 28 -3.863 5.732 -10.578 1.00 52.13 H new ATOM 0 HD2 PHE A 28 -3.429 6.041 -14.805 1.00 75.21 H new ATOM 0 HE1 PHE A 28 -4.569 8.084 -10.477 1.00 31.51 H new ATOM 0 HE2 PHE A 28 -4.133 8.393 -14.707 1.00 33.42 H new ATOM 0 HZ PHE A 28 -4.709 9.417 -12.543 1.00 72.20 H new ATOM 411 N CYS A 29 -1.454 1.909 -11.192 1.00 73.31 N ATOM 412 CA CYS A 29 -1.152 0.485 -11.114 1.00 73.44 C ATOM 413 C CYS A 29 -2.319 -0.348 -11.637 1.00 74.21 C ATOM 414 O CYS A 29 -3.466 -0.155 -11.230 1.00 23.54 O ATOM 415 CB CYS A 29 -0.834 0.087 -9.672 1.00 2.43 C ATOM 416 SG CYS A 29 0.243 -1.375 -9.523 1.00 52.44 S ATOM 0 H CYS A 29 -1.713 2.334 -10.302 1.00 73.31 H new ATOM 0 HA CYS A 29 -0.280 0.290 -11.738 1.00 73.44 H new ATOM 0 HB2 CYS A 29 -0.356 0.929 -9.171 1.00 2.43 H new ATOM 0 HB3 CYS A 29 -1.768 -0.109 -9.146 1.00 2.43 H new ATOM 421 N LEU A 30 -2.020 -1.274 -12.541 1.00 62.21 N ATOM 422 CA LEU A 30 -3.043 -2.138 -13.120 1.00 52.41 C ATOM 423 C LEU A 30 -2.473 -3.513 -13.450 1.00 25.23 C ATOM 424 O LEU A 30 -1.392 -3.626 -14.029 1.00 12.13 O ATOM 425 CB LEU A 30 -3.624 -1.498 -14.383 1.00 4.14 C ATOM 426 CG LEU A 30 -2.793 -1.654 -15.657 1.00 33.50 C ATOM 427 CD1 LEU A 30 -3.564 -1.141 -16.863 1.00 74.10 C ATOM 428 CD2 LEU A 30 -1.465 -0.925 -15.521 1.00 2.20 C ATOM 0 H LEU A 30 -1.077 -1.446 -12.889 1.00 62.21 H new ATOM 0 HA LEU A 30 -3.837 -2.262 -12.384 1.00 52.41 H new ATOM 0 HB2 LEU A 30 -4.611 -1.925 -14.562 1.00 4.14 H new ATOM 0 HB3 LEU A 30 -3.767 -0.434 -14.194 1.00 4.14 H new ATOM 0 HG LEU A 30 -2.588 -2.714 -15.806 1.00 33.50 H new ATOM 0 HD11 LEU A 30 -2.957 -1.260 -17.760 1.00 74.10 H new ATOM 0 HD12 LEU A 30 -4.488 -1.708 -16.972 1.00 74.10 H new ATOM 0 HD13 LEU A 30 -3.800 -0.086 -16.722 1.00 74.10 H new ATOM 0 HD21 LEU A 30 -0.887 -1.047 -16.437 1.00 2.20 H new ATOM 0 HD22 LEU A 30 -1.648 0.135 -15.346 1.00 2.20 H new ATOM 0 HD23 LEU A 30 -0.906 -1.340 -14.682 1.00 2.20 H new