USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.18) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.735 (180deg=-1.04) USER MOD Single : A 13 ASN : amide:sc= -3 K(o=-3,f=-5.5!) USER MOD Single : A 14 GLN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.252 -0.010 -0.055 1.00 50.34 N ATOM 2 CA CYS A 1 2.013 0.009 -1.299 1.00 13.51 C ATOM 3 C CYS A 1 1.127 -0.364 -2.484 1.00 61.21 C ATOM 4 O CYS A 1 1.484 -1.223 -3.292 1.00 13.51 O ATOM 5 CB CYS A 1 3.199 -0.953 -1.211 1.00 35.34 C ATOM 6 SG CYS A 1 4.688 -0.381 -2.090 1.00 74.34 S ATOM 0 H1 CYS A 1 1.875 0.247 0.737 1.00 50.34 H new ATOM 0 H2 CYS A 1 0.470 0.673 -0.116 1.00 50.34 H new ATOM 0 H3 CYS A 1 0.867 -0.963 0.102 1.00 50.34 H new ATOM 0 HA CYS A 1 2.387 1.021 -1.452 1.00 13.51 H new ATOM 0 HB2 CYS A 1 3.448 -1.111 -0.162 1.00 35.34 H new ATOM 0 HB3 CYS A 1 2.900 -1.920 -1.616 1.00 35.34 H new ATOM 11 N ILE A 2 -0.028 0.286 -2.581 1.00 5.01 N ATOM 12 CA ILE A 2 -0.963 0.023 -3.667 1.00 41.25 C ATOM 13 C ILE A 2 -1.495 -1.404 -3.602 1.00 22.43 C ATOM 14 O ILE A 2 -0.727 -2.359 -3.484 1.00 11.23 O ATOM 15 CB ILE A 2 -0.307 0.252 -5.042 1.00 55.03 C ATOM 16 CG1 ILE A 2 0.103 1.718 -5.198 1.00 65.41 C ATOM 17 CG2 ILE A 2 -1.258 -0.159 -6.157 1.00 41.40 C ATOM 18 CD1 ILE A 2 -1.070 2.664 -5.320 1.00 42.52 C ATOM 0 H ILE A 2 -0.338 0.999 -1.920 1.00 5.01 H new ATOM 0 HA ILE A 2 -1.791 0.722 -3.547 1.00 41.25 H new ATOM 0 HB ILE A 2 0.589 -0.365 -5.108 1.00 55.03 H new ATOM 0 HG12 ILE A 2 0.708 2.011 -4.340 1.00 65.41 H new ATOM 0 HG13 ILE A 2 0.734 1.818 -6.081 1.00 65.41 H new ATOM 0 HG21 ILE A 2 -0.781 0.009 -7.123 1.00 41.40 H new ATOM 0 HG22 ILE A 2 -1.506 -1.215 -6.053 1.00 41.40 H new ATOM 0 HG23 ILE A 2 -2.170 0.435 -6.095 1.00 41.40 H new ATOM 0 HD11 ILE A 2 -0.704 3.685 -5.427 1.00 42.52 H new ATOM 0 HD12 ILE A 2 -1.663 2.397 -6.195 1.00 42.52 H new ATOM 0 HD13 ILE A 2 -1.689 2.593 -4.426 1.00 42.52 H new ATOM 30 N ALA A 3 -2.814 -1.543 -3.681 1.00 13.44 N ATOM 31 CA ALA A 3 -3.449 -2.854 -3.634 1.00 52.20 C ATOM 32 C ALA A 3 -3.129 -3.664 -4.886 1.00 0.41 C ATOM 33 O ALA A 3 -2.767 -3.106 -5.923 1.00 13.14 O ATOM 34 CB ALA A 3 -4.954 -2.706 -3.470 1.00 15.25 C ATOM 0 H ALA A 3 -3.464 -0.763 -3.778 1.00 13.44 H new ATOM 0 HA ALA A 3 -3.052 -3.392 -2.773 1.00 52.20 H new ATOM 0 HB1 ALA A 3 -5.415 -3.693 -3.436 1.00 15.25 H new ATOM 0 HB2 ALA A 3 -5.168 -2.174 -2.543 1.00 15.25 H new ATOM 0 HB3 ALA A 3 -5.358 -2.145 -4.313 1.00 15.25 H new ATOM 40 N HIS A 4 -3.263 -4.982 -4.783 1.00 35.02 N ATOM 41 CA HIS A 4 -2.988 -5.869 -5.908 1.00 11.14 C ATOM 42 C HIS A 4 -3.770 -5.437 -7.144 1.00 51.33 C ATOM 43 O HIS A 4 -5.000 -5.382 -7.125 1.00 70.25 O ATOM 44 CB HIS A 4 -3.341 -7.312 -5.545 1.00 51.30 C ATOM 45 CG HIS A 4 -2.256 -8.024 -4.797 1.00 53.21 C ATOM 46 ND1 HIS A 4 -1.521 -7.431 -3.793 1.00 24.13 N ATOM 47 CD2 HIS A 4 -1.785 -9.288 -4.911 1.00 13.32 C ATOM 48 CE1 HIS A 4 -0.643 -8.299 -3.322 1.00 42.02 C ATOM 49 NE2 HIS A 4 -0.783 -9.434 -3.983 1.00 51.35 N ATOM 0 H HIS A 4 -3.560 -5.460 -3.932 1.00 35.02 H new ATOM 0 HA HIS A 4 -1.923 -5.809 -6.134 1.00 11.14 H new ATOM 0 HB2 HIS A 4 -4.249 -7.315 -4.942 1.00 51.30 H new ATOM 0 HB3 HIS A 4 -3.564 -7.864 -6.458 1.00 51.30 H new ATOM 0 HD2 HIS A 4 -2.132 -10.041 -5.603 1.00 13.32 H new ATOM 0 HE1 HIS A 4 0.068 -8.112 -2.531 1.00 42.02 H new ATOM 0 HE2 HIS A 4 -0.236 -10.281 -3.829 1.00 51.35 H new ATOM 57 N TYR A 5 -3.049 -5.130 -8.217 1.00 10.02 N ATOM 58 CA TYR A 5 -3.675 -4.699 -9.461 1.00 72.52 C ATOM 59 C TYR A 5 -4.578 -3.492 -9.228 1.00 4.33 C ATOM 60 O TYR A 5 -5.623 -3.352 -9.861 1.00 13.04 O ATOM 61 CB TYR A 5 -4.485 -5.845 -10.072 1.00 42.50 C ATOM 62 CG TYR A 5 -3.905 -7.213 -9.791 1.00 55.34 C ATOM 63 CD1 TYR A 5 -2.667 -7.582 -10.301 1.00 43.12 C ATOM 64 CD2 TYR A 5 -4.597 -8.136 -9.017 1.00 60.34 C ATOM 65 CE1 TYR A 5 -2.134 -8.831 -10.048 1.00 64.10 C ATOM 66 CE2 TYR A 5 -4.071 -9.387 -8.758 1.00 30.01 C ATOM 67 CZ TYR A 5 -2.839 -9.730 -9.276 1.00 13.25 C ATOM 68 OH TYR A 5 -2.313 -10.975 -9.020 1.00 64.25 O ATOM 0 H TYR A 5 -2.030 -5.172 -8.250 1.00 10.02 H new ATOM 0 HA TYR A 5 -2.885 -4.410 -10.154 1.00 72.52 H new ATOM 0 HB2 TYR A 5 -5.504 -5.805 -9.686 1.00 42.50 H new ATOM 0 HB3 TYR A 5 -4.547 -5.700 -11.151 1.00 42.50 H new ATOM 0 HD1 TYR A 5 -2.112 -6.880 -10.906 1.00 43.12 H new ATOM 0 HD2 TYR A 5 -5.562 -7.871 -8.611 1.00 60.34 H new ATOM 0 HE1 TYR A 5 -1.170 -9.102 -10.453 1.00 64.10 H new ATOM 0 HE2 TYR A 5 -4.621 -10.093 -8.153 1.00 30.01 H new ATOM 0 HH TYR A 5 -2.936 -11.484 -8.460 1.00 64.25 H new ATOM 78 N GLY A 6 -4.164 -2.620 -8.313 1.00 2.10 N ATOM 79 CA GLY A 6 -4.945 -1.435 -8.011 1.00 43.51 C ATOM 80 C GLY A 6 -4.411 -0.196 -8.704 1.00 24.44 C ATOM 81 O GLY A 6 -3.212 -0.090 -8.965 1.00 72.25 O ATOM 0 H GLY A 6 -3.302 -2.713 -7.776 1.00 2.10 H new ATOM 0 HA2 GLY A 6 -5.980 -1.599 -8.313 1.00 43.51 H new ATOM 0 HA3 GLY A 6 -4.949 -1.271 -6.933 1.00 43.51 H new ATOM 85 N LYS A 7 -5.301 0.743 -9.003 1.00 74.21 N ATOM 86 CA LYS A 7 -4.914 1.980 -9.670 1.00 54.21 C ATOM 87 C LYS A 7 -3.763 2.658 -8.934 1.00 63.23 C ATOM 88 O LYS A 7 -3.603 2.493 -7.725 1.00 22.24 O ATOM 89 CB LYS A 7 -6.109 2.933 -9.756 1.00 72.42 C ATOM 90 CG LYS A 7 -6.594 3.173 -11.175 1.00 50.53 C ATOM 91 CD LYS A 7 -6.500 4.642 -11.555 1.00 70.20 C ATOM 92 CE LYS A 7 -5.064 5.140 -11.504 1.00 62.33 C ATOM 93 NZ LYS A 7 -4.967 6.588 -11.838 1.00 63.20 N ATOM 0 H LYS A 7 -6.297 0.671 -8.794 1.00 74.21 H new ATOM 0 HA LYS A 7 -4.582 1.731 -10.678 1.00 54.21 H new ATOM 0 HB2 LYS A 7 -6.930 2.528 -9.164 1.00 72.42 H new ATOM 0 HB3 LYS A 7 -5.834 3.888 -9.308 1.00 72.42 H new ATOM 0 HG2 LYS A 7 -6.000 2.578 -11.869 1.00 50.53 H new ATOM 0 HG3 LYS A 7 -7.627 2.837 -11.269 1.00 50.53 H new ATOM 0 HD2 LYS A 7 -6.901 4.786 -12.558 1.00 70.20 H new ATOM 0 HD3 LYS A 7 -7.116 5.234 -10.878 1.00 70.20 H new ATOM 0 HE2 LYS A 7 -4.655 4.969 -10.508 1.00 62.33 H new ATOM 0 HE3 LYS A 7 -4.455 4.565 -12.202 1.00 62.33 H new ATOM 0 HZ1 LYS A 7 -3.974 6.835 -12.025 1.00 63.20 H new ATOM 0 HZ2 LYS A 7 -5.539 6.788 -12.683 1.00 63.20 H new ATOM 0 HZ3 LYS A 7 -5.320 7.153 -11.039 1.00 63.20 H new ATOM 107 N CYS A 8 -2.963 3.422 -9.672 1.00 35.45 N ATOM 108 CA CYS A 8 -1.827 4.125 -9.090 1.00 11.45 C ATOM 109 C CYS A 8 -1.999 5.636 -9.219 1.00 3.22 C ATOM 110 O CYS A 8 -2.841 6.113 -9.980 1.00 31.23 O ATOM 111 CB CYS A 8 -0.528 3.689 -9.769 1.00 23.32 C ATOM 112 SG CYS A 8 -0.363 1.886 -9.970 1.00 34.40 S ATOM 0 H CYS A 8 -3.081 3.569 -10.674 1.00 35.45 H new ATOM 0 HA CYS A 8 -1.778 3.871 -8.031 1.00 11.45 H new ATOM 0 HB2 CYS A 8 -0.467 4.160 -10.750 1.00 23.32 H new ATOM 0 HB3 CYS A 8 0.316 4.058 -9.186 1.00 23.32 H new ATOM 117 N ASP A 9 -1.194 6.383 -8.471 1.00 14.32 N ATOM 118 CA ASP A 9 -1.256 7.840 -8.502 1.00 44.02 C ATOM 119 C ASP A 9 -0.975 8.366 -9.907 1.00 33.44 C ATOM 120 O ASP A 9 -1.270 9.518 -10.219 1.00 42.42 O ATOM 121 CB ASP A 9 -0.253 8.435 -7.512 1.00 14.30 C ATOM 122 CG ASP A 9 -0.810 8.519 -6.104 1.00 53.24 C ATOM 123 OD1 ASP A 9 -1.802 9.251 -5.901 1.00 2.11 O ATOM 124 OD2 ASP A 9 -0.255 7.852 -5.207 1.00 13.35 O ATOM 0 H ASP A 9 -0.491 6.004 -7.836 1.00 14.32 H new ATOM 0 HA ASP A 9 -2.263 8.143 -8.214 1.00 44.02 H new ATOM 0 HB2 ASP A 9 0.652 7.827 -7.506 1.00 14.30 H new ATOM 0 HB3 ASP A 9 0.035 9.432 -7.846 1.00 14.30 H new ATOM 129 N GLY A 10 -0.403 7.511 -10.750 1.00 2.34 N ATOM 130 CA GLY A 10 -0.091 7.908 -12.110 1.00 51.22 C ATOM 131 C GLY A 10 1.392 8.138 -12.322 1.00 22.23 C ATOM 132 O GLY A 10 2.128 7.211 -12.663 1.00 52.22 O ATOM 0 H GLY A 10 -0.150 6.551 -10.515 1.00 2.34 H new ATOM 0 HA2 GLY A 10 -0.438 7.138 -12.799 1.00 51.22 H new ATOM 0 HA3 GLY A 10 -0.635 8.821 -12.353 1.00 51.22 H new ATOM 136 N ILE A 11 1.832 9.375 -12.120 1.00 44.23 N ATOM 137 CA ILE A 11 3.237 9.723 -12.292 1.00 5.02 C ATOM 138 C ILE A 11 4.124 8.904 -11.360 1.00 2.44 C ATOM 139 O ILE A 11 5.328 8.779 -11.584 1.00 64.30 O ATOM 140 CB ILE A 11 3.482 11.221 -12.031 1.00 25.00 C ATOM 141 CG1 ILE A 11 3.106 11.578 -10.592 1.00 5.55 C ATOM 142 CG2 ILE A 11 2.690 12.067 -13.017 1.00 24.22 C ATOM 143 CD1 ILE A 11 4.274 12.077 -9.768 1.00 75.31 C ATOM 0 H ILE A 11 1.236 10.153 -11.837 1.00 44.23 H new ATOM 0 HA ILE A 11 3.494 9.496 -13.327 1.00 5.02 H new ATOM 0 HB ILE A 11 4.542 11.431 -12.172 1.00 25.00 H new ATOM 0 HG12 ILE A 11 2.329 12.343 -10.607 1.00 5.55 H new ATOM 0 HG13 ILE A 11 2.679 10.700 -10.108 1.00 5.55 H new ATOM 0 HG21 ILE A 11 2.874 13.123 -12.820 1.00 24.22 H new ATOM 0 HG22 ILE A 11 3.002 11.828 -14.034 1.00 24.22 H new ATOM 0 HG23 ILE A 11 1.626 11.856 -12.905 1.00 24.22 H new ATOM 0 HD11 ILE A 11 3.934 12.311 -8.759 1.00 75.31 H new ATOM 0 HD12 ILE A 11 5.043 11.306 -9.722 1.00 75.31 H new ATOM 0 HD13 ILE A 11 4.687 12.974 -10.229 1.00 75.31 H new ATOM 155 N ILE A 12 3.520 8.349 -10.315 1.00 25.53 N ATOM 156 CA ILE A 12 4.255 7.539 -9.350 1.00 51.32 C ATOM 157 C ILE A 12 4.035 6.051 -9.601 1.00 4.22 C ATOM 158 O ILE A 12 2.990 5.501 -9.258 1.00 13.41 O ATOM 159 CB ILE A 12 3.840 7.872 -7.905 1.00 21.43 C ATOM 160 CG1 ILE A 12 3.948 9.377 -7.653 1.00 54.15 C ATOM 161 CG2 ILE A 12 4.702 7.101 -6.916 1.00 2.21 C ATOM 162 CD1 ILE A 12 3.491 9.793 -6.273 1.00 4.34 C ATOM 0 H ILE A 12 2.525 8.445 -10.114 1.00 25.53 H new ATOM 0 HA ILE A 12 5.311 7.774 -9.479 1.00 51.32 H new ATOM 0 HB ILE A 12 2.801 7.573 -7.763 1.00 21.43 H new ATOM 0 HG12 ILE A 12 4.984 9.687 -7.793 1.00 54.15 H new ATOM 0 HG13 ILE A 12 3.354 9.906 -8.398 1.00 54.15 H new ATOM 0 HG21 ILE A 12 4.397 7.347 -5.899 1.00 2.21 H new ATOM 0 HG22 ILE A 12 4.579 6.031 -7.083 1.00 2.21 H new ATOM 0 HG23 ILE A 12 5.748 7.372 -7.057 1.00 2.21 H new ATOM 0 HD11 ILE A 12 3.596 10.873 -6.165 1.00 4.34 H new ATOM 0 HD12 ILE A 12 2.446 9.514 -6.136 1.00 4.34 H new ATOM 0 HD13 ILE A 12 4.101 9.292 -5.521 1.00 4.34 H new ATOM 174 N ASN A 13 5.030 5.405 -10.200 1.00 21.41 N ATOM 175 CA ASN A 13 4.946 3.979 -10.496 1.00 25.15 C ATOM 176 C ASN A 13 5.479 3.150 -9.331 1.00 31.32 C ATOM 177 O ASN A 13 6.023 2.064 -9.528 1.00 24.23 O ATOM 178 CB ASN A 13 5.731 3.654 -11.768 1.00 61.22 C ATOM 179 CG ASN A 13 5.157 4.340 -12.993 1.00 11.25 C ATOM 180 OD1 ASN A 13 4.636 3.687 -13.897 1.00 1.30 O ATOM 181 ND2 ASN A 13 5.250 5.664 -13.026 1.00 41.54 N ATOM 0 H ASN A 13 5.903 5.846 -10.490 1.00 21.41 H new ATOM 0 HA ASN A 13 3.897 3.726 -10.650 1.00 25.15 H new ATOM 0 HB2 ASN A 13 6.770 3.958 -11.638 1.00 61.22 H new ATOM 0 HB3 ASN A 13 5.732 2.575 -11.926 1.00 61.22 H new ATOM 0 HD21 ASN A 13 4.881 6.181 -13.824 1.00 41.54 H new ATOM 0 HD22 ASN A 13 5.690 6.164 -12.253 1.00 41.54 H new ATOM 188 N GLN A 14 5.317 3.670 -8.118 1.00 73.34 N ATOM 189 CA GLN A 14 5.781 2.977 -6.922 1.00 42.23 C ATOM 190 C GLN A 14 4.780 1.912 -6.487 1.00 3.13 C ATOM 191 O GLN A 14 4.117 2.052 -5.459 1.00 22.45 O ATOM 192 CB GLN A 14 6.009 3.975 -5.786 1.00 10.24 C ATOM 193 CG GLN A 14 7.042 3.515 -4.770 1.00 3.10 C ATOM 194 CD GLN A 14 8.451 3.939 -5.137 1.00 73.25 C ATOM 195 OE1 GLN A 14 8.978 4.914 -4.602 1.00 14.32 O ATOM 196 NE2 GLN A 14 9.069 3.206 -6.056 1.00 21.42 N ATOM 0 H GLN A 14 4.868 4.568 -7.938 1.00 73.34 H new ATOM 0 HA GLN A 14 6.725 2.486 -7.160 1.00 42.23 H new ATOM 0 HB2 GLN A 14 6.327 4.928 -6.209 1.00 10.24 H new ATOM 0 HB3 GLN A 14 5.063 4.153 -5.275 1.00 10.24 H new ATOM 0 HG2 GLN A 14 6.788 3.920 -3.791 1.00 3.10 H new ATOM 0 HG3 GLN A 14 7.004 2.429 -4.685 1.00 3.10 H new ATOM 0 HE21 GLN A 14 8.594 2.406 -6.474 1.00 21.42 H new ATOM 0 HE22 GLN A 14 10.018 3.443 -6.344 1.00 21.42 H new ATOM 205 N CYS A 15 4.676 0.848 -7.276 1.00 35.15 N ATOM 206 CA CYS A 15 3.755 -0.241 -6.973 1.00 21.43 C ATOM 207 C CYS A 15 4.516 -1.496 -6.553 1.00 41.31 C ATOM 208 O CYS A 15 5.091 -2.195 -7.388 1.00 5.32 O ATOM 209 CB CYS A 15 2.876 -0.547 -8.187 1.00 65.03 C ATOM 210 SG CYS A 15 1.384 -1.517 -7.800 1.00 71.01 S ATOM 0 H CYS A 15 5.218 0.717 -8.130 1.00 35.15 H new ATOM 0 HA CYS A 15 3.121 0.073 -6.144 1.00 21.43 H new ATOM 0 HB2 CYS A 15 2.575 0.393 -8.650 1.00 65.03 H new ATOM 0 HB3 CYS A 15 3.468 -1.090 -8.923 1.00 65.03 H new ATOM 215 N CYS A 16 4.515 -1.775 -5.254 1.00 35.10 N ATOM 216 CA CYS A 16 5.204 -2.944 -4.722 1.00 31.22 C ATOM 217 C CYS A 16 4.875 -4.189 -5.540 1.00 73.24 C ATOM 218 O CYS A 16 5.721 -4.707 -6.269 1.00 71.23 O ATOM 219 CB CYS A 16 4.819 -3.167 -3.258 1.00 3.52 C ATOM 220 SG CYS A 16 5.786 -2.173 -2.076 1.00 21.22 S ATOM 0 H CYS A 16 4.044 -1.207 -4.550 1.00 35.10 H new ATOM 0 HA CYS A 16 6.277 -2.762 -4.785 1.00 31.22 H new ATOM 0 HB2 CYS A 16 3.761 -2.935 -3.132 1.00 3.52 H new ATOM 0 HB3 CYS A 16 4.945 -4.223 -3.017 1.00 3.52 H new ATOM 225 N ASP A 17 3.640 -4.664 -5.415 1.00 3.44 N ATOM 226 CA ASP A 17 3.198 -5.847 -6.143 1.00 51.23 C ATOM 227 C ASP A 17 2.061 -5.502 -7.101 1.00 23.04 C ATOM 228 O ASP A 17 1.391 -4.478 -6.964 1.00 70.42 O ATOM 229 CB ASP A 17 2.747 -6.934 -5.167 1.00 32.21 C ATOM 230 CG ASP A 17 2.217 -6.362 -3.867 1.00 50.40 C ATOM 231 OD1 ASP A 17 1.052 -5.912 -3.848 1.00 11.43 O ATOM 232 OD2 ASP A 17 2.967 -6.364 -2.869 1.00 30.12 O ATOM 0 H ASP A 17 2.927 -4.247 -4.816 1.00 3.44 H new ATOM 0 HA ASP A 17 4.040 -6.220 -6.726 1.00 51.23 H new ATOM 0 HB2 ASP A 17 1.972 -7.541 -5.636 1.00 32.21 H new ATOM 0 HB3 ASP A 17 3.585 -7.597 -4.954 1.00 32.21 H new ATOM 237 N PRO A 18 1.839 -6.375 -8.094 1.00 74.21 N ATOM 238 CA PRO A 18 2.630 -7.597 -8.267 1.00 5.32 C ATOM 239 C PRO A 18 4.059 -7.303 -8.713 1.00 72.40 C ATOM 240 O PRO A 18 5.017 -7.826 -8.143 1.00 75.44 O ATOM 241 CB PRO A 18 1.875 -8.358 -9.359 1.00 12.11 C ATOM 242 CG PRO A 18 1.152 -7.304 -10.124 1.00 52.12 C ATOM 243 CD PRO A 18 0.797 -6.237 -9.126 1.00 10.12 C ATOM 0 HA PRO A 18 2.731 -8.152 -7.335 1.00 5.32 H new ATOM 0 HB2 PRO A 18 2.560 -8.913 -10.000 1.00 12.11 H new ATOM 0 HB3 PRO A 18 1.182 -9.082 -8.930 1.00 12.11 H new ATOM 0 HG2 PRO A 18 1.778 -6.901 -10.920 1.00 52.12 H new ATOM 0 HG3 PRO A 18 0.257 -7.709 -10.597 1.00 52.12 H new ATOM 0 HD2 PRO A 18 0.807 -5.245 -9.577 1.00 10.12 H new ATOM 0 HD3 PRO A 18 -0.200 -6.389 -8.713 1.00 10.12 H new ATOM 251 N TRP A 19 4.194 -6.465 -9.734 1.00 0.43 N ATOM 252 CA TRP A 19 5.507 -6.102 -10.256 1.00 12.43 C ATOM 253 C TRP A 19 5.653 -4.587 -10.356 1.00 21.33 C ATOM 254 O TRP A 19 6.055 -3.928 -9.396 1.00 44.33 O ATOM 255 CB TRP A 19 5.727 -6.739 -11.628 1.00 73.54 C ATOM 256 CG TRP A 19 5.991 -8.213 -11.563 1.00 62.30 C ATOM 257 CD1 TRP A 19 5.218 -9.209 -12.088 1.00 52.22 C ATOM 258 CD2 TRP A 19 7.105 -8.857 -10.935 1.00 42.10 C ATOM 259 NE1 TRP A 19 5.784 -10.433 -11.825 1.00 10.35 N ATOM 260 CE2 TRP A 19 6.943 -10.244 -11.119 1.00 71.12 C ATOM 261 CE3 TRP A 19 8.225 -8.397 -10.237 1.00 50.21 C ATOM 262 CZ2 TRP A 19 7.858 -11.172 -10.629 1.00 42.21 C ATOM 263 CZ3 TRP A 19 9.132 -9.319 -9.751 1.00 42.20 C ATOM 264 CH2 TRP A 19 8.945 -10.693 -9.949 1.00 62.34 C ATOM 0 H TRP A 19 3.411 -6.024 -10.217 1.00 0.43 H new ATOM 0 HA TRP A 19 6.262 -6.476 -9.564 1.00 12.43 H new ATOM 0 HB2 TRP A 19 4.848 -6.562 -12.248 1.00 73.54 H new ATOM 0 HB3 TRP A 19 6.568 -6.248 -12.118 1.00 73.54 H new ATOM 0 HD1 TRP A 19 4.297 -9.057 -12.631 1.00 52.22 H new ATOM 0 HE1 TRP A 19 5.403 -11.336 -12.109 1.00 10.35 H new ATOM 0 HE3 TRP A 19 8.379 -7.340 -10.080 1.00 50.21 H new ATOM 0 HZ2 TRP A 19 7.715 -12.232 -10.780 1.00 42.21 H new ATOM 0 HZ3 TRP A 19 10.000 -8.974 -9.209 1.00 42.20 H new ATOM 0 HH2 TRP A 19 9.673 -11.388 -9.557 1.00 62.34 H new ATOM 275 N LEU A 20 5.325 -4.041 -11.521 1.00 75.32 N ATOM 276 CA LEU A 20 5.419 -2.603 -11.746 1.00 43.02 C ATOM 277 C LEU A 20 4.083 -2.036 -12.214 1.00 52.20 C ATOM 278 O LEU A 20 3.209 -2.773 -12.672 1.00 65.12 O ATOM 279 CB LEU A 20 6.505 -2.299 -12.780 1.00 2.03 C ATOM 280 CG LEU A 20 6.505 -3.178 -14.031 1.00 45.42 C ATOM 281 CD1 LEU A 20 7.042 -2.405 -15.226 1.00 3.31 C ATOM 282 CD2 LEU A 20 7.325 -4.438 -13.797 1.00 71.45 C ATOM 0 H LEU A 20 4.991 -4.572 -12.325 1.00 75.32 H new ATOM 0 HA LEU A 20 5.682 -2.129 -10.801 1.00 43.02 H new ATOM 0 HB2 LEU A 20 6.402 -1.259 -13.091 1.00 2.03 H new ATOM 0 HB3 LEU A 20 7.477 -2.392 -12.295 1.00 2.03 H new ATOM 0 HG LEU A 20 5.477 -3.472 -14.246 1.00 45.42 H new ATOM 0 HD11 LEU A 20 7.035 -3.046 -16.107 1.00 3.31 H new ATOM 0 HD12 LEU A 20 6.414 -1.533 -15.407 1.00 3.31 H new ATOM 0 HD13 LEU A 20 8.063 -2.081 -15.021 1.00 3.31 H new ATOM 0 HD21 LEU A 20 7.314 -5.052 -14.698 1.00 71.45 H new ATOM 0 HD22 LEU A 20 8.352 -4.164 -13.557 1.00 71.45 H new ATOM 0 HD23 LEU A 20 6.897 -5.002 -12.968 1.00 71.45 H new ATOM 294 N CYS A 21 3.931 -0.721 -12.098 1.00 12.14 N ATOM 295 CA CYS A 21 2.702 -0.053 -12.510 1.00 21.22 C ATOM 296 C CYS A 21 2.808 0.440 -13.950 1.00 72.21 C ATOM 297 O CYS A 21 3.472 1.439 -14.230 1.00 32.42 O ATOM 298 CB CYS A 21 2.398 1.122 -11.578 1.00 60.41 C ATOM 299 SG CYS A 21 0.675 1.707 -11.658 1.00 33.15 S ATOM 0 H CYS A 21 4.644 -0.096 -11.722 1.00 12.14 H new ATOM 0 HA CYS A 21 1.888 -0.775 -12.450 1.00 21.22 H new ATOM 0 HB2 CYS A 21 2.623 0.827 -10.553 1.00 60.41 H new ATOM 0 HB3 CYS A 21 3.063 1.949 -11.825 1.00 60.41 H new ATOM 304 N THR A 22 2.148 -0.268 -14.862 1.00 50.20 N ATOM 305 CA THR A 22 2.168 0.096 -16.273 1.00 52.11 C ATOM 306 C THR A 22 0.790 -0.070 -16.903 1.00 72.53 C ATOM 307 O THR A 22 0.127 -1.096 -16.743 1.00 0.52 O ATOM 308 CB THR A 22 3.185 -0.754 -17.058 1.00 51.41 C ATOM 309 OG1 THR A 22 4.505 -0.230 -16.875 1.00 62.14 O ATOM 310 CG2 THR A 22 2.843 -0.775 -18.540 1.00 51.33 C ATOM 0 H THR A 22 1.593 -1.097 -14.648 1.00 50.20 H new ATOM 0 HA THR A 22 2.464 1.144 -16.325 1.00 52.11 H new ATOM 0 HB THR A 22 3.143 -1.775 -16.678 1.00 51.41 H new ATOM 0 HG1 THR A 22 5.146 -0.777 -17.376 1.00 62.14 H new ATOM 0 HG21 THR A 22 3.575 -1.381 -19.074 1.00 51.33 H new ATOM 0 HG22 THR A 22 1.849 -1.201 -18.678 1.00 51.33 H new ATOM 0 HG23 THR A 22 2.859 0.242 -18.932 1.00 51.33 H new ATOM 318 N PRO A 23 0.346 0.960 -17.639 1.00 22.32 N ATOM 319 CA PRO A 23 1.126 2.185 -17.836 1.00 41.14 C ATOM 320 C PRO A 23 1.235 3.015 -16.562 1.00 31.13 C ATOM 321 O PRO A 23 0.580 2.741 -15.556 1.00 32.30 O ATOM 322 CB PRO A 23 0.331 2.944 -18.902 1.00 70.30 C ATOM 323 CG PRO A 23 -1.066 2.446 -18.758 1.00 62.24 C ATOM 324 CD PRO A 23 -0.951 1.008 -18.334 1.00 32.13 C ATOM 0 HA PRO A 23 2.155 1.970 -18.124 1.00 41.14 H new ATOM 0 HB2 PRO A 23 0.386 4.021 -18.745 1.00 70.30 H new ATOM 0 HB3 PRO A 23 0.720 2.748 -19.901 1.00 70.30 H new ATOM 0 HG2 PRO A 23 -1.614 3.029 -18.017 1.00 62.24 H new ATOM 0 HG3 PRO A 23 -1.610 2.533 -19.698 1.00 62.24 H new ATOM 0 HD2 PRO A 23 -1.770 0.716 -17.677 1.00 32.13 H new ATOM 0 HD3 PRO A 23 -0.973 0.334 -19.190 1.00 32.13 H new ATOM 332 N PRO A 24 2.081 4.055 -16.602 1.00 61.20 N ATOM 333 CA PRO A 24 2.294 4.947 -15.458 1.00 65.53 C ATOM 334 C PRO A 24 1.079 5.821 -15.170 1.00 71.02 C ATOM 335 O PRO A 24 0.241 5.480 -14.335 1.00 23.43 O ATOM 336 CB PRO A 24 3.481 5.808 -15.897 1.00 2.22 C ATOM 337 CG PRO A 24 3.431 5.792 -17.386 1.00 1.33 C ATOM 338 CD PRO A 24 2.894 4.441 -17.767 1.00 63.45 C ATOM 0 HA PRO A 24 2.469 4.393 -14.536 1.00 65.53 H new ATOM 0 HB2 PRO A 24 3.398 6.823 -15.509 1.00 2.22 H new ATOM 0 HB3 PRO A 24 4.423 5.401 -15.528 1.00 2.22 H new ATOM 0 HG2 PRO A 24 2.789 6.588 -17.764 1.00 1.33 H new ATOM 0 HG3 PRO A 24 4.422 5.953 -17.812 1.00 1.33 H new ATOM 0 HD2 PRO A 24 2.295 4.489 -18.677 1.00 63.45 H new ATOM 0 HD3 PRO A 24 3.697 3.727 -17.951 1.00 63.45 H new ATOM 346 N ILE A 25 0.989 6.949 -15.867 1.00 32.22 N ATOM 347 CA ILE A 25 -0.126 7.871 -15.686 1.00 63.32 C ATOM 348 C ILE A 25 -1.457 7.188 -15.981 1.00 31.05 C ATOM 349 O ILE A 25 -1.784 6.916 -17.136 1.00 32.40 O ATOM 350 CB ILE A 25 0.015 9.108 -16.592 1.00 10.42 C ATOM 351 CG1 ILE A 25 1.455 9.626 -16.565 1.00 73.34 C ATOM 352 CG2 ILE A 25 -0.953 10.198 -16.154 1.00 70.54 C ATOM 353 CD1 ILE A 25 1.630 10.960 -17.257 1.00 23.34 C ATOM 0 H ILE A 25 1.674 7.246 -16.562 1.00 32.22 H new ATOM 0 HA ILE A 25 -0.107 8.190 -14.644 1.00 63.32 H new ATOM 0 HB ILE A 25 -0.229 8.821 -17.615 1.00 10.42 H new ATOM 0 HG12 ILE A 25 1.780 9.718 -15.529 1.00 73.34 H new ATOM 0 HG13 ILE A 25 2.106 8.892 -17.039 1.00 73.34 H new ATOM 0 HG21 ILE A 25 -0.842 11.066 -16.804 1.00 70.54 H new ATOM 0 HG22 ILE A 25 -1.975 9.825 -16.219 1.00 70.54 H new ATOM 0 HG23 ILE A 25 -0.736 10.485 -15.125 1.00 70.54 H new ATOM 0 HD11 ILE A 25 2.675 11.266 -17.199 1.00 23.34 H new ATOM 0 HD12 ILE A 25 1.336 10.869 -18.303 1.00 23.34 H new ATOM 0 HD13 ILE A 25 1.005 11.708 -16.769 1.00 23.34 H new ATOM 365 N ILE A 26 -2.222 6.916 -14.928 1.00 65.13 N ATOM 366 CA ILE A 26 -3.519 6.268 -15.074 1.00 61.15 C ATOM 367 C ILE A 26 -3.364 4.834 -15.569 1.00 75.25 C ATOM 368 O ILE A 26 -3.474 4.563 -16.765 1.00 12.34 O ATOM 369 CB ILE A 26 -4.428 7.040 -16.049 1.00 5.40 C ATOM 370 CG1 ILE A 26 -4.422 8.533 -15.712 1.00 22.24 C ATOM 371 CG2 ILE A 26 -5.844 6.487 -16.004 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.836 8.832 -14.288 1.00 54.00 C ATOM 0 H ILE A 26 -1.965 7.135 -13.965 1.00 65.13 H new ATOM 0 HA ILE A 26 -3.981 6.262 -14.087 1.00 61.15 H new ATOM 0 HB ILE A 26 -4.042 6.913 -17.060 1.00 5.40 H new ATOM 0 HG12 ILE A 26 -3.422 8.932 -15.883 1.00 22.24 H new ATOM 0 HG13 ILE A 26 -5.094 9.054 -16.394 1.00 22.24 H new ATOM 0 HG21 ILE A 26 -6.474 7.043 -16.698 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.833 5.435 -16.287 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.242 6.587 -14.994 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.809 9.909 -14.120 1.00 54.00 H new ATOM 0 HD12 ILE A 26 -5.848 8.464 -14.118 1.00 54.00 H new ATOM 0 HD13 ILE A 26 -4.150 8.340 -13.599 1.00 54.00 H new ATOM 384 N GLY A 27 -3.110 3.917 -14.641 1.00 35.14 N ATOM 385 CA GLY A 27 -2.947 2.521 -15.002 1.00 21.23 C ATOM 386 C GLY A 27 -2.933 1.607 -13.792 1.00 75.04 C ATOM 387 O GLY A 27 -3.089 2.063 -12.659 1.00 63.51 O ATOM 0 H GLY A 27 -3.014 4.116 -13.645 1.00 35.14 H new ATOM 0 HA2 GLY A 27 -3.757 2.224 -15.668 1.00 21.23 H new ATOM 0 HA3 GLY A 27 -2.017 2.399 -15.557 1.00 21.23 H new ATOM 391 N PHE A 28 -2.749 0.313 -14.033 1.00 12.05 N ATOM 392 CA PHE A 28 -2.719 -0.668 -12.954 1.00 60.00 C ATOM 393 C PHE A 28 -1.491 -1.566 -13.070 1.00 61.20 C ATOM 394 O PHE A 28 -1.132 -2.009 -14.162 1.00 34.35 O ATOM 395 CB PHE A 28 -3.991 -1.519 -12.974 1.00 44.31 C ATOM 396 CG PHE A 28 -5.219 -0.751 -13.372 1.00 30.23 C ATOM 397 CD1 PHE A 28 -5.538 -0.574 -14.708 1.00 55.43 C ATOM 398 CD2 PHE A 28 -6.054 -0.208 -12.409 1.00 75.02 C ATOM 399 CE1 PHE A 28 -6.668 0.133 -15.077 1.00 23.13 C ATOM 400 CE2 PHE A 28 -7.185 0.499 -12.772 1.00 15.13 C ATOM 401 CZ PHE A 28 -7.493 0.669 -14.107 1.00 61.24 C ATOM 0 H PHE A 28 -2.619 -0.080 -14.965 1.00 12.05 H new ATOM 0 HA PHE A 28 -2.666 -0.129 -12.008 1.00 60.00 H new ATOM 0 HB2 PHE A 28 -3.852 -2.350 -13.665 1.00 44.31 H new ATOM 0 HB3 PHE A 28 -4.146 -1.950 -11.985 1.00 44.31 H new ATOM 0 HD1 PHE A 28 -4.897 -0.993 -15.470 1.00 55.43 H new ATOM 0 HD2 PHE A 28 -5.819 -0.339 -11.363 1.00 75.02 H new ATOM 0 HE1 PHE A 28 -6.905 0.266 -16.122 1.00 23.13 H new ATOM 0 HE2 PHE A 28 -7.827 0.918 -12.012 1.00 15.13 H new ATOM 0 HZ PHE A 28 -8.377 1.220 -14.393 1.00 61.24 H new ATOM 411 N CYS A 29 -0.849 -1.830 -11.937 1.00 34.33 N ATOM 412 CA CYS A 29 0.339 -2.674 -11.909 1.00 21.11 C ATOM 413 C CYS A 29 -0.040 -4.150 -11.993 1.00 65.02 C ATOM 414 O CYS A 29 -0.883 -4.630 -11.235 1.00 20.42 O ATOM 415 CB CYS A 29 1.144 -2.415 -10.634 1.00 45.12 C ATOM 416 SG CYS A 29 0.180 -2.583 -9.098 1.00 72.01 S ATOM 0 H CYS A 29 -1.132 -1.471 -11.025 1.00 34.33 H new ATOM 0 HA CYS A 29 0.952 -2.424 -12.775 1.00 21.11 H new ATOM 0 HB2 CYS A 29 1.984 -3.109 -10.601 1.00 45.12 H new ATOM 0 HB3 CYS A 29 1.562 -1.410 -10.679 1.00 45.12 H new ATOM 421 N LEU A 30 0.590 -4.864 -12.920 1.00 35.31 N ATOM 422 CA LEU A 30 0.320 -6.286 -13.104 1.00 33.11 C ATOM 423 C LEU A 30 1.612 -7.058 -13.350 1.00 31.24 C ATOM 424 O LEU A 30 2.652 -6.470 -13.644 1.00 2.21 O ATOM 425 CB LEU A 30 -0.643 -6.495 -14.274 1.00 72.20 C ATOM 426 CG LEU A 30 -1.835 -5.540 -14.341 1.00 52.14 C ATOM 427 CD1 LEU A 30 -1.652 -4.537 -15.470 1.00 11.34 C ATOM 428 CD2 LEU A 30 -3.132 -6.316 -14.521 1.00 25.41 C ATOM 0 H LEU A 30 1.291 -4.482 -13.555 1.00 35.31 H new ATOM 0 HA LEU A 30 -0.140 -6.665 -12.191 1.00 33.11 H new ATOM 0 HB2 LEU A 30 -0.079 -6.406 -15.203 1.00 72.20 H new ATOM 0 HB3 LEU A 30 -1.023 -7.516 -14.228 1.00 72.20 H new ATOM 0 HG LEU A 30 -1.890 -4.993 -13.400 1.00 52.14 H new ATOM 0 HD11 LEU A 30 -2.510 -3.865 -15.503 1.00 11.34 H new ATOM 0 HD12 LEU A 30 -0.744 -3.958 -15.299 1.00 11.34 H new ATOM 0 HD13 LEU A 30 -1.570 -5.068 -16.419 1.00 11.34 H new ATOM 0 HD21 LEU A 30 -3.969 -5.620 -14.567 1.00 25.41 H new ATOM 0 HD22 LEU A 30 -3.087 -6.890 -15.446 1.00 25.41 H new ATOM 0 HD23 LEU A 30 -3.270 -6.995 -13.679 1.00 25.41 H new TER 440 LEU A 30