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+ -143:sc= 0.481 (180deg=0.115) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.401) USER MOD Single : A 13 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.0054) USER MOD Single : A 14 GLN : amide:sc= -0.661 X(o=-0.66,f=-0.87) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0702 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.502 0.267 -0.136 1.00 72.21 N ATOM 2 CA CYS A 1 2.145 0.077 -1.431 1.00 32.34 C ATOM 3 C CYS A 1 1.183 0.404 -2.569 1.00 72.21 C ATOM 4 O CYS A 1 0.933 -0.427 -3.443 1.00 25.53 O ATOM 5 CB CYS A 1 2.645 -1.363 -1.569 1.00 0.44 C ATOM 6 SG CYS A 1 1.430 -2.623 -1.066 1.00 22.44 S ATOM 0 H1 CYS A 1 2.191 0.655 0.540 1.00 72.21 H new ATOM 0 H2 CYS A 1 0.706 0.928 -0.237 1.00 72.21 H new ATOM 0 H3 CYS A 1 1.150 -0.647 0.214 1.00 72.21 H new ATOM 0 HA CYS A 1 2.995 0.757 -1.490 1.00 32.34 H new ATOM 0 HB2 CYS A 1 2.928 -1.540 -2.607 1.00 0.44 H new ATOM 0 HB3 CYS A 1 3.546 -1.482 -0.968 1.00 0.44 H new ATOM 11 N ILE A 2 0.646 1.619 -2.552 1.00 44.31 N ATOM 12 CA ILE A 2 -0.287 2.057 -3.583 1.00 64.51 C ATOM 13 C ILE A 2 -1.575 1.242 -3.539 1.00 52.45 C ATOM 14 O ILE A 2 -1.567 0.036 -3.780 1.00 34.40 O ATOM 15 CB ILE A 2 0.333 1.941 -4.988 1.00 51.24 C ATOM 16 CG1 ILE A 2 1.698 2.631 -5.026 1.00 23.22 C ATOM 17 CG2 ILE A 2 -0.599 2.543 -6.029 1.00 53.32 C ATOM 18 CD1 ILE A 2 1.633 4.117 -4.750 1.00 75.32 C ATOM 0 H ILE A 2 0.841 2.318 -1.835 1.00 44.31 H new ATOM 0 HA ILE A 2 -0.515 3.104 -3.380 1.00 64.51 H new ATOM 0 HB ILE A 2 0.474 0.885 -5.221 1.00 51.24 H new ATOM 0 HG12 ILE A 2 2.353 2.162 -4.292 1.00 23.22 H new ATOM 0 HG13 ILE A 2 2.150 2.471 -6.005 1.00 23.22 H new ATOM 0 HG21 ILE A 2 -0.147 2.454 -7.017 1.00 53.32 H new ATOM 0 HG22 ILE A 2 -1.551 2.012 -6.016 1.00 53.32 H new ATOM 0 HG23 ILE A 2 -0.768 3.595 -5.801 1.00 53.32 H new ATOM 0 HD11 ILE A 2 2.637 4.539 -4.793 1.00 75.32 H new ATOM 0 HD12 ILE A 2 1.004 4.599 -5.498 1.00 75.32 H new ATOM 0 HD13 ILE A 2 1.211 4.285 -3.759 1.00 75.32 H new ATOM 30 N ALA A 3 -2.682 1.912 -3.233 1.00 25.15 N ATOM 31 CA ALA A 3 -3.979 1.252 -3.161 1.00 70.43 C ATOM 32 C ALA A 3 -4.346 0.617 -4.498 1.00 60.43 C ATOM 33 O ALA A 3 -3.793 0.974 -5.539 1.00 74.22 O ATOM 34 CB ALA A 3 -5.052 2.241 -2.733 1.00 11.43 C ATOM 0 H ALA A 3 -2.706 2.912 -3.031 1.00 25.15 H new ATOM 0 HA ALA A 3 -3.914 0.459 -2.416 1.00 70.43 H new ATOM 0 HB1 ALA A 3 -6.016 1.734 -2.684 1.00 11.43 H new ATOM 0 HB2 ALA A 3 -4.804 2.645 -1.752 1.00 11.43 H new ATOM 0 HB3 ALA A 3 -5.107 3.054 -3.457 1.00 11.43 H new ATOM 40 N HIS A 4 -5.281 -0.328 -4.463 1.00 11.40 N ATOM 41 CA HIS A 4 -5.722 -1.013 -5.673 1.00 3.21 C ATOM 42 C HIS A 4 -6.091 -0.010 -6.761 1.00 55.43 C ATOM 43 O HIS A 4 -6.981 0.822 -6.577 1.00 24.02 O ATOM 44 CB HIS A 4 -6.918 -1.915 -5.367 1.00 3.33 C ATOM 45 CG HIS A 4 -6.557 -3.362 -5.229 1.00 41.22 C ATOM 46 ND1 HIS A 4 -5.905 -3.874 -4.127 1.00 13.51 N ATOM 47 CD2 HIS A 4 -6.762 -4.408 -6.063 1.00 21.43 C ATOM 48 CE1 HIS A 4 -5.724 -5.172 -4.289 1.00 45.11 C ATOM 49 NE2 HIS A 4 -6.235 -5.522 -5.456 1.00 3.33 N ATOM 0 H HIS A 4 -5.748 -0.637 -3.610 1.00 11.40 H new ATOM 0 HA HIS A 4 -4.897 -1.627 -6.034 1.00 3.21 H new ATOM 0 HB2 HIS A 4 -7.391 -1.577 -4.445 1.00 3.33 H new ATOM 0 HB3 HIS A 4 -7.656 -1.807 -6.161 1.00 3.33 H new ATOM 0 HD2 HIS A 4 -7.249 -4.373 -7.026 1.00 21.43 H new ATOM 0 HE1 HIS A 4 -5.240 -5.835 -3.587 1.00 45.11 H new ATOM 0 HE2 HIS A 4 -6.238 -6.466 -5.843 1.00 3.33 H new ATOM 57 N TYR A 5 -5.403 -0.093 -7.894 1.00 74.24 N ATOM 58 CA TYR A 5 -5.657 0.809 -9.011 1.00 53.31 C ATOM 59 C TYR A 5 -5.410 2.259 -8.607 1.00 11.53 C ATOM 60 O TYR A 5 -6.103 3.169 -9.060 1.00 51.21 O ATOM 61 CB TYR A 5 -7.094 0.645 -9.510 1.00 42.23 C ATOM 62 CG TYR A 5 -7.568 -0.790 -9.530 1.00 22.52 C ATOM 63 CD1 TYR A 5 -6.734 -1.812 -9.967 1.00 44.05 C ATOM 64 CD2 TYR A 5 -8.850 -1.125 -9.112 1.00 23.53 C ATOM 65 CE1 TYR A 5 -7.162 -3.125 -9.988 1.00 34.13 C ATOM 66 CE2 TYR A 5 -9.286 -2.436 -9.127 1.00 54.11 C ATOM 67 CZ TYR A 5 -8.439 -3.432 -9.566 1.00 73.01 C ATOM 68 OH TYR A 5 -8.871 -4.738 -9.584 1.00 72.53 O ATOM 0 H TYR A 5 -4.665 -0.776 -8.063 1.00 74.24 H new ATOM 0 HA TYR A 5 -4.968 0.552 -9.816 1.00 53.31 H new ATOM 0 HB2 TYR A 5 -7.759 1.230 -8.875 1.00 42.23 H new ATOM 0 HB3 TYR A 5 -7.170 1.058 -10.516 1.00 42.23 H new ATOM 0 HD1 TYR A 5 -5.733 -1.575 -10.296 1.00 44.05 H new ATOM 0 HD2 TYR A 5 -9.517 -0.348 -8.770 1.00 23.53 H new ATOM 0 HE1 TYR A 5 -6.501 -3.907 -10.333 1.00 34.13 H new ATOM 0 HE2 TYR A 5 -10.285 -2.680 -8.797 1.00 54.11 H new ATOM 0 HH TYR A 5 -9.793 -4.782 -9.254 1.00 72.53 H new ATOM 78 N GLY A 6 -4.415 2.467 -7.750 1.00 21.34 N ATOM 79 CA GLY A 6 -4.092 3.807 -7.298 1.00 10.42 C ATOM 80 C GLY A 6 -2.930 4.412 -8.060 1.00 63.03 C ATOM 81 O GLY A 6 -2.254 3.724 -8.826 1.00 21.15 O ATOM 0 H GLY A 6 -3.827 1.730 -7.361 1.00 21.34 H new ATOM 0 HA2 GLY A 6 -4.968 4.446 -7.410 1.00 10.42 H new ATOM 0 HA3 GLY A 6 -3.851 3.780 -6.235 1.00 10.42 H new ATOM 85 N LYS A 7 -2.696 5.704 -7.853 1.00 72.53 N ATOM 86 CA LYS A 7 -1.608 6.402 -8.527 1.00 11.32 C ATOM 87 C LYS A 7 -0.254 5.938 -8.000 1.00 33.44 C ATOM 88 O LYS A 7 -0.140 5.500 -6.854 1.00 45.12 O ATOM 89 CB LYS A 7 -1.750 7.914 -8.336 1.00 0.10 C ATOM 90 CG LYS A 7 -1.526 8.712 -9.609 1.00 62.51 C ATOM 91 CD LYS A 7 -0.170 9.398 -9.606 1.00 13.25 C ATOM 92 CE LYS A 7 -0.086 10.459 -8.519 1.00 2.21 C ATOM 93 NZ LYS A 7 0.650 11.669 -8.981 1.00 23.54 N ATOM 0 H LYS A 7 -3.246 6.289 -7.223 1.00 72.53 H new ATOM 0 HA LYS A 7 -1.663 6.168 -9.590 1.00 11.32 H new ATOM 0 HB2 LYS A 7 -2.747 8.131 -7.952 1.00 0.10 H new ATOM 0 HB3 LYS A 7 -1.038 8.245 -7.580 1.00 0.10 H new ATOM 0 HG2 LYS A 7 -1.598 8.050 -10.472 1.00 62.51 H new ATOM 0 HG3 LYS A 7 -2.313 9.459 -9.714 1.00 62.51 H new ATOM 0 HD2 LYS A 7 0.614 8.656 -9.454 1.00 13.25 H new ATOM 0 HD3 LYS A 7 0.009 9.856 -10.578 1.00 13.25 H new ATOM 0 HE2 LYS A 7 -1.092 10.742 -8.209 1.00 2.21 H new ATOM 0 HE3 LYS A 7 0.412 10.043 -7.643 1.00 2.21 H new ATOM 0 HZ1 LYS A 7 0.459 12.460 -8.333 1.00 23.54 H new ATOM 0 HZ2 LYS A 7 1.671 11.471 -8.994 1.00 23.54 H new ATOM 0 HZ3 LYS A 7 0.335 11.922 -9.939 1.00 23.54 H new ATOM 107 N CYS A 8 0.769 6.037 -8.841 1.00 61.54 N ATOM 108 CA CYS A 8 2.116 5.628 -8.461 1.00 34.45 C ATOM 109 C CYS A 8 3.077 6.812 -8.506 1.00 61.33 C ATOM 110 O CYS A 8 2.835 7.795 -9.207 1.00 33.32 O ATOM 111 CB CYS A 8 2.614 4.516 -9.385 1.00 62.45 C ATOM 112 SG CYS A 8 3.359 3.100 -8.513 1.00 14.44 S ATOM 0 H CYS A 8 0.691 6.398 -9.792 1.00 61.54 H new ATOM 0 HA CYS A 8 2.080 5.251 -7.439 1.00 34.45 H new ATOM 0 HB2 CYS A 8 1.779 4.159 -9.988 1.00 62.45 H new ATOM 0 HB3 CYS A 8 3.349 4.933 -10.073 1.00 62.45 H new ATOM 117 N ASP A 9 4.168 6.710 -7.755 1.00 61.24 N ATOM 118 CA ASP A 9 5.167 7.771 -7.711 1.00 24.03 C ATOM 119 C ASP A 9 6.091 7.699 -8.923 1.00 21.14 C ATOM 120 O ASP A 9 6.629 8.712 -9.367 1.00 52.22 O ATOM 121 CB ASP A 9 5.987 7.675 -6.423 1.00 12.22 C ATOM 122 CG ASP A 9 7.240 8.527 -6.469 1.00 51.22 C ATOM 123 OD1 ASP A 9 7.153 9.728 -6.138 1.00 21.25 O ATOM 124 OD2 ASP A 9 8.307 7.994 -6.838 1.00 64.41 O ATOM 0 H ASP A 9 4.383 5.904 -7.169 1.00 61.24 H new ATOM 0 HA ASP A 9 4.646 8.728 -7.731 1.00 24.03 H new ATOM 0 HB2 ASP A 9 5.371 7.986 -5.579 1.00 12.22 H new ATOM 0 HB3 ASP A 9 6.264 6.635 -6.249 1.00 12.22 H new ATOM 129 N GLY A 10 6.272 6.493 -9.452 1.00 74.41 N ATOM 130 CA GLY A 10 7.132 6.310 -10.607 1.00 12.43 C ATOM 131 C GLY A 10 8.430 5.611 -10.258 1.00 24.15 C ATOM 132 O GLY A 10 8.648 4.463 -10.646 1.00 23.23 O ATOM 0 H GLY A 10 5.838 5.639 -9.101 1.00 74.41 H new ATOM 0 HA2 GLY A 10 6.602 5.730 -11.362 1.00 12.43 H new ATOM 0 HA3 GLY A 10 7.353 7.282 -11.049 1.00 12.43 H new ATOM 136 N ILE A 11 9.295 6.304 -9.525 1.00 24.13 N ATOM 137 CA ILE A 11 10.579 5.742 -9.124 1.00 62.34 C ATOM 138 C ILE A 11 10.391 4.473 -8.300 1.00 13.03 C ATOM 139 O ILE A 11 11.265 3.606 -8.267 1.00 53.23 O ATOM 140 CB ILE A 11 11.407 6.753 -8.309 1.00 34.44 C ATOM 141 CG1 ILE A 11 12.872 6.719 -8.749 1.00 34.22 C ATOM 142 CG2 ILE A 11 11.288 6.456 -6.821 1.00 51.31 C ATOM 143 CD1 ILE A 11 13.498 5.345 -8.659 1.00 20.11 C ATOM 0 H ILE A 11 9.130 7.256 -9.197 1.00 24.13 H new ATOM 0 HA ILE A 11 11.117 5.500 -10.041 1.00 62.34 H new ATOM 0 HB ILE A 11 11.016 7.754 -8.493 1.00 34.44 H new ATOM 0 HG12 ILE A 11 12.943 7.075 -9.777 1.00 34.22 H new ATOM 0 HG13 ILE A 11 13.445 7.411 -8.132 1.00 34.22 H new ATOM 0 HG21 ILE A 11 11.878 7.178 -6.257 1.00 51.31 H new ATOM 0 HG22 ILE A 11 10.243 6.526 -6.518 1.00 51.31 H new ATOM 0 HG23 ILE A 11 11.657 5.450 -6.620 1.00 51.31 H new ATOM 0 HD11 ILE A 11 14.536 5.396 -8.986 1.00 20.11 H new ATOM 0 HD12 ILE A 11 13.459 4.994 -7.628 1.00 20.11 H new ATOM 0 HD13 ILE A 11 12.950 4.653 -9.298 1.00 20.11 H new ATOM 155 N ILE A 12 9.244 4.370 -7.636 1.00 42.30 N ATOM 156 CA ILE A 12 8.940 3.206 -6.814 1.00 32.03 C ATOM 157 C ILE A 12 8.065 2.212 -7.570 1.00 41.13 C ATOM 158 O ILE A 12 6.851 2.387 -7.669 1.00 5.52 O ATOM 159 CB ILE A 12 8.228 3.609 -5.509 1.00 23.04 C ATOM 160 CG1 ILE A 12 9.104 4.568 -4.700 1.00 23.13 C ATOM 161 CG2 ILE A 12 7.888 2.374 -4.688 1.00 12.01 C ATOM 162 CD1 ILE A 12 8.420 5.875 -4.365 1.00 61.21 C ATOM 0 H ILE A 12 8.511 5.079 -7.652 1.00 42.30 H new ATOM 0 HA ILE A 12 9.892 2.736 -6.569 1.00 32.03 H new ATOM 0 HB ILE A 12 7.299 4.120 -5.762 1.00 23.04 H new ATOM 0 HG12 ILE A 12 9.406 4.078 -3.775 1.00 23.13 H new ATOM 0 HG13 ILE A 12 10.014 4.777 -5.262 1.00 23.13 H new ATOM 0 HG21 ILE A 12 7.385 2.675 -3.769 1.00 12.01 H new ATOM 0 HG22 ILE A 12 7.231 1.723 -5.265 1.00 12.01 H new ATOM 0 HG23 ILE A 12 8.804 1.837 -4.441 1.00 12.01 H new ATOM 0 HD11 ILE A 12 9.100 6.505 -3.791 1.00 61.21 H new ATOM 0 HD12 ILE A 12 8.142 6.387 -5.286 1.00 61.21 H new ATOM 0 HD13 ILE A 12 7.525 5.677 -3.776 1.00 61.21 H new ATOM 174 N ASN A 13 8.691 1.167 -8.102 1.00 34.21 N ATOM 175 CA ASN A 13 7.969 0.143 -8.849 1.00 51.10 C ATOM 176 C ASN A 13 7.475 -0.962 -7.920 1.00 12.30 C ATOM 177 O ASN A 13 6.998 -2.001 -8.375 1.00 63.00 O ATOM 178 CB ASN A 13 8.866 -0.452 -9.936 1.00 21.41 C ATOM 179 CG ASN A 13 9.249 0.566 -10.992 1.00 54.22 C ATOM 180 OD1 ASN A 13 8.762 0.518 -12.122 1.00 60.10 O ATOM 181 ND2 ASN A 13 10.125 1.495 -10.628 1.00 52.31 N ATOM 0 H ASN A 13 9.696 1.007 -8.030 1.00 34.21 H new ATOM 0 HA ASN A 13 7.104 0.612 -9.318 1.00 51.10 H new ATOM 0 HB2 ASN A 13 9.770 -0.853 -9.478 1.00 21.41 H new ATOM 0 HB3 ASN A 13 8.351 -1.287 -10.411 1.00 21.41 H new ATOM 0 HD21 ASN A 13 10.420 2.207 -11.296 1.00 52.31 H new ATOM 0 HD22 ASN A 13 10.503 1.496 -9.681 1.00 52.31 H new ATOM 188 N GLN A 14 7.592 -0.728 -6.617 1.00 10.21 N ATOM 189 CA GLN A 14 7.157 -1.703 -5.624 1.00 63.31 C ATOM 190 C GLN A 14 5.647 -1.636 -5.419 1.00 45.14 C ATOM 191 O GLN A 14 5.171 -1.201 -4.370 1.00 43.14 O ATOM 192 CB GLN A 14 7.875 -1.464 -4.295 1.00 23.22 C ATOM 193 CG GLN A 14 9.365 -1.764 -4.345 1.00 52.44 C ATOM 194 CD GLN A 14 10.187 -0.565 -4.779 1.00 35.55 C ATOM 195 OE1 GLN A 14 10.582 0.261 -3.956 1.00 33.03 O ATOM 196 NE2 GLN A 14 10.449 -0.465 -6.076 1.00 73.14 N ATOM 0 H GLN A 14 7.984 0.128 -6.224 1.00 10.21 H new ATOM 0 HA GLN A 14 7.411 -2.697 -5.993 1.00 63.31 H new ATOM 0 HB2 GLN A 14 7.732 -0.426 -3.996 1.00 23.22 H new ATOM 0 HB3 GLN A 14 7.414 -2.084 -3.526 1.00 23.22 H new ATOM 0 HG2 GLN A 14 9.699 -2.092 -3.361 1.00 52.44 H new ATOM 0 HG3 GLN A 14 9.543 -2.590 -5.033 1.00 52.44 H new ATOM 0 HE21 GLN A 14 10.101 -1.173 -6.723 1.00 73.14 H new ATOM 0 HE22 GLN A 14 10.998 0.320 -6.426 1.00 73.14 H new ATOM 205 N CYS A 15 4.899 -2.069 -6.428 1.00 53.53 N ATOM 206 CA CYS A 15 3.442 -2.057 -6.360 1.00 44.13 C ATOM 207 C CYS A 15 2.898 -3.461 -6.115 1.00 61.34 C ATOM 208 O CYS A 15 2.854 -4.289 -7.026 1.00 32.54 O ATOM 209 CB CYS A 15 2.855 -1.489 -7.654 1.00 2.22 C ATOM 210 SG CYS A 15 1.067 -1.150 -7.573 1.00 1.03 S ATOM 0 H CYS A 15 5.277 -2.433 -7.303 1.00 53.53 H new ATOM 0 HA CYS A 15 3.147 -1.421 -5.525 1.00 44.13 H new ATOM 0 HB2 CYS A 15 3.378 -0.566 -7.903 1.00 2.22 H new ATOM 0 HB3 CYS A 15 3.044 -2.192 -8.465 1.00 2.22 H new ATOM 215 N CYS A 16 2.484 -3.722 -4.880 1.00 24.31 N ATOM 216 CA CYS A 16 1.943 -5.025 -4.513 1.00 71.35 C ATOM 217 C CYS A 16 0.868 -5.465 -5.503 1.00 33.31 C ATOM 218 O CYS A 16 1.011 -6.484 -6.180 1.00 5.34 O ATOM 219 CB CYS A 16 1.362 -4.980 -3.099 1.00 0.02 C ATOM 220 SG CYS A 16 0.566 -3.398 -2.672 1.00 51.13 S ATOM 0 H CYS A 16 2.513 -3.047 -4.115 1.00 24.31 H new ATOM 0 HA CYS A 16 2.757 -5.750 -4.541 1.00 71.35 H new ATOM 0 HB2 CYS A 16 0.632 -5.782 -2.992 1.00 0.02 H new ATOM 0 HB3 CYS A 16 2.160 -5.178 -2.383 1.00 0.02 H new ATOM 225 N ASP A 17 -0.209 -4.691 -5.581 1.00 43.21 N ATOM 226 CA ASP A 17 -1.308 -4.999 -6.488 1.00 51.03 C ATOM 227 C ASP A 17 -1.788 -3.742 -7.208 1.00 24.12 C ATOM 228 O ASP A 17 -1.533 -2.616 -6.779 1.00 31.41 O ATOM 229 CB ASP A 17 -2.468 -5.636 -5.721 1.00 24.02 C ATOM 230 CG ASP A 17 -2.563 -7.131 -5.953 1.00 31.25 C ATOM 231 OD1 ASP A 17 -1.536 -7.823 -5.794 1.00 23.55 O ATOM 232 OD2 ASP A 17 -3.665 -7.609 -6.292 1.00 35.30 O ATOM 0 H ASP A 17 -0.344 -3.845 -5.027 1.00 43.21 H new ATOM 0 HA ASP A 17 -0.943 -5.706 -7.233 1.00 51.03 H new ATOM 0 HB2 ASP A 17 -2.344 -5.444 -4.655 1.00 24.02 H new ATOM 0 HB3 ASP A 17 -3.403 -5.164 -6.024 1.00 24.02 H new ATOM 237 N PRO A 18 -2.498 -3.936 -8.329 1.00 64.20 N ATOM 238 CA PRO A 18 -2.806 -5.271 -8.849 1.00 73.44 C ATOM 239 C PRO A 18 -1.571 -5.982 -9.392 1.00 0.10 C ATOM 240 O PRO A 18 -1.300 -7.131 -9.042 1.00 12.55 O ATOM 241 CB PRO A 18 -3.801 -4.991 -9.979 1.00 1.24 C ATOM 242 CG PRO A 18 -3.499 -3.598 -10.412 1.00 11.32 C ATOM 243 CD PRO A 18 -3.053 -2.867 -9.175 1.00 74.05 C ATOM 0 HA PRO A 18 -3.195 -5.930 -8.073 1.00 73.44 H new ATOM 0 HB2 PRO A 18 -3.676 -5.697 -10.800 1.00 1.24 H new ATOM 0 HB3 PRO A 18 -4.830 -5.084 -9.632 1.00 1.24 H new ATOM 0 HG2 PRO A 18 -2.720 -3.587 -11.174 1.00 11.32 H new ATOM 0 HG3 PRO A 18 -4.379 -3.126 -10.849 1.00 11.32 H new ATOM 0 HD2 PRO A 18 -2.306 -2.107 -9.405 1.00 74.05 H new ATOM 0 HD3 PRO A 18 -3.885 -2.359 -8.687 1.00 74.05 H new ATOM 251 N TRP A 19 -0.826 -5.292 -10.248 1.00 4.15 N ATOM 252 CA TRP A 19 0.382 -5.858 -10.838 1.00 50.00 C ATOM 253 C TRP A 19 1.556 -4.894 -10.707 1.00 13.34 C ATOM 254 O TRP A 19 2.250 -4.881 -9.689 1.00 44.45 O ATOM 255 CB TRP A 19 0.145 -6.194 -12.311 1.00 73.31 C ATOM 256 CG TRP A 19 -0.847 -7.299 -12.516 1.00 22.41 C ATOM 257 CD1 TRP A 19 -2.180 -7.166 -12.778 1.00 54.12 C ATOM 258 CD2 TRP A 19 -0.583 -8.706 -12.473 1.00 72.01 C ATOM 259 NE1 TRP A 19 -2.762 -8.405 -12.901 1.00 43.20 N ATOM 260 CE2 TRP A 19 -1.803 -9.366 -12.719 1.00 71.11 C ATOM 261 CE3 TRP A 19 0.565 -9.472 -12.253 1.00 74.11 C ATOM 262 CZ2 TRP A 19 -1.905 -10.754 -12.749 1.00 61.43 C ATOM 263 CZ3 TRP A 19 0.462 -10.850 -12.283 1.00 52.21 C ATOM 264 CH2 TRP A 19 -0.765 -11.480 -12.530 1.00 53.44 C ATOM 0 H TRP A 19 -1.037 -4.340 -10.549 1.00 4.15 H new ATOM 0 HA TRP A 19 0.626 -6.773 -10.298 1.00 50.00 H new ATOM 0 HB2 TRP A 19 -0.205 -5.301 -12.828 1.00 73.31 H new ATOM 0 HB3 TRP A 19 1.093 -6.477 -12.769 1.00 73.31 H new ATOM 0 HD1 TRP A 19 -2.701 -6.225 -12.875 1.00 54.12 H new ATOM 0 HE1 TRP A 19 -3.748 -8.580 -13.096 1.00 43.20 H new ATOM 0 HE3 TRP A 19 1.516 -8.996 -12.063 1.00 74.11 H new ATOM 0 HZ2 TRP A 19 -2.850 -11.241 -12.938 1.00 61.43 H new ATOM 0 HZ3 TRP A 19 1.343 -11.452 -12.113 1.00 52.21 H new ATOM 0 HH2 TRP A 19 -0.812 -12.559 -12.548 1.00 53.44 H new ATOM 275 N LEU A 20 1.772 -4.088 -11.740 1.00 40.41 N ATOM 276 CA LEU A 20 2.863 -3.119 -11.740 1.00 13.25 C ATOM 277 C LEU A 20 2.375 -1.749 -12.201 1.00 72.44 C ATOM 278 O LEU A 20 1.326 -1.634 -12.837 1.00 4.30 O ATOM 279 CB LEU A 20 3.999 -3.600 -12.644 1.00 12.31 C ATOM 280 CG LEU A 20 3.579 -4.362 -13.901 1.00 51.23 C ATOM 281 CD1 LEU A 20 2.589 -3.544 -14.715 1.00 55.25 C ATOM 282 CD2 LEU A 20 4.797 -4.717 -14.741 1.00 62.50 C ATOM 0 H LEU A 20 1.206 -4.086 -12.589 1.00 40.41 H new ATOM 0 HA LEU A 20 3.234 -3.027 -10.719 1.00 13.25 H new ATOM 0 HB2 LEU A 20 4.586 -2.734 -12.948 1.00 12.31 H new ATOM 0 HB3 LEU A 20 4.657 -4.241 -12.057 1.00 12.31 H new ATOM 0 HG LEU A 20 3.090 -5.287 -13.595 1.00 51.23 H new ATOM 0 HD11 LEU A 20 2.301 -4.102 -15.606 1.00 55.25 H new ATOM 0 HD12 LEU A 20 1.704 -3.340 -14.113 1.00 55.25 H new ATOM 0 HD13 LEU A 20 3.051 -2.602 -15.011 1.00 55.25 H new ATOM 0 HD21 LEU A 20 4.479 -5.259 -15.632 1.00 62.50 H new ATOM 0 HD22 LEU A 20 5.314 -3.804 -15.037 1.00 62.50 H new ATOM 0 HD23 LEU A 20 5.472 -5.343 -14.157 1.00 62.50 H new ATOM 294 N CYS A 21 3.143 -0.714 -11.880 1.00 11.14 N ATOM 295 CA CYS A 21 2.791 0.648 -12.262 1.00 50.14 C ATOM 296 C CYS A 21 3.253 0.950 -13.685 1.00 24.00 C ATOM 297 O CYS A 21 4.428 0.786 -14.017 1.00 20.04 O ATOM 298 CB CYS A 21 3.413 1.651 -11.289 1.00 21.34 C ATOM 299 SG CYS A 21 2.751 1.550 -9.594 1.00 44.33 S ATOM 0 H CYS A 21 4.014 -0.793 -11.356 1.00 11.14 H new ATOM 0 HA CYS A 21 1.706 0.740 -12.223 1.00 50.14 H new ATOM 0 HB2 CYS A 21 4.491 1.490 -11.257 1.00 21.34 H new ATOM 0 HB3 CYS A 21 3.253 2.659 -11.671 1.00 21.34 H new ATOM 304 N THR A 22 2.321 1.393 -14.523 1.00 61.20 N ATOM 305 CA THR A 22 2.631 1.717 -15.910 1.00 25.14 C ATOM 306 C THR A 22 1.789 2.888 -16.402 1.00 60.13 C ATOM 307 O THR A 22 0.588 2.970 -16.147 1.00 15.54 O ATOM 308 CB THR A 22 2.400 0.507 -16.835 1.00 12.33 C ATOM 309 OG1 THR A 22 3.241 -0.581 -16.438 1.00 64.20 O ATOM 310 CG2 THR A 22 2.684 0.872 -18.284 1.00 14.30 C ATOM 0 H THR A 22 1.345 1.536 -14.265 1.00 61.20 H new ATOM 0 HA THR A 22 3.685 1.993 -15.942 1.00 25.14 H new ATOM 0 HB THR A 22 1.355 0.207 -16.750 1.00 12.33 H new ATOM 0 HG1 THR A 22 3.087 -1.347 -17.030 1.00 64.20 H new ATOM 0 HG21 THR A 22 2.514 0.002 -18.918 1.00 14.30 H new ATOM 0 HG22 THR A 22 2.021 1.681 -18.592 1.00 14.30 H new ATOM 0 HG23 THR A 22 3.720 1.195 -18.381 1.00 14.30 H new ATOM 318 N PRO A 23 2.431 3.816 -17.127 1.00 1.21 N ATOM 319 CA PRO A 23 3.861 3.729 -17.437 1.00 61.22 C ATOM 320 C PRO A 23 4.735 3.944 -16.206 1.00 64.35 C ATOM 321 O PRO A 23 4.293 4.470 -15.185 1.00 50.02 O ATOM 322 CB PRO A 23 4.074 4.858 -18.448 1.00 43.04 C ATOM 323 CG PRO A 23 2.989 5.836 -18.158 1.00 52.24 C ATOM 324 CD PRO A 23 1.810 5.023 -17.699 1.00 5.03 C ATOM 0 HA PRO A 23 4.137 2.744 -17.813 1.00 61.22 H new ATOM 0 HB2 PRO A 23 5.058 5.313 -18.332 1.00 43.04 H new ATOM 0 HB3 PRO A 23 4.012 4.489 -19.472 1.00 43.04 H new ATOM 0 HG2 PRO A 23 3.298 6.544 -17.389 1.00 52.24 H new ATOM 0 HG3 PRO A 23 2.740 6.417 -19.046 1.00 52.24 H new ATOM 0 HD2 PRO A 23 1.216 5.559 -16.959 1.00 5.03 H new ATOM 0 HD3 PRO A 23 1.144 4.779 -18.526 1.00 5.03 H new ATOM 332 N PRO A 24 6.007 3.528 -16.303 1.00 41.21 N ATOM 333 CA PRO A 24 6.970 3.666 -15.207 1.00 24.12 C ATOM 334 C PRO A 24 7.361 5.119 -14.958 1.00 21.44 C ATOM 335 O PRO A 24 8.544 5.462 -14.961 1.00 14.23 O ATOM 336 CB PRO A 24 8.179 2.863 -15.694 1.00 2.02 C ATOM 337 CG PRO A 24 8.074 2.883 -17.180 1.00 12.34 C ATOM 338 CD PRO A 24 6.603 2.892 -17.490 1.00 55.33 C ATOM 0 HA PRO A 24 6.562 3.315 -14.259 1.00 24.12 H new ATOM 0 HB2 PRO A 24 9.114 3.311 -15.357 1.00 2.02 H new ATOM 0 HB3 PRO A 24 8.158 1.843 -15.309 1.00 2.02 H new ATOM 0 HG2 PRO A 24 8.566 3.763 -17.594 1.00 12.34 H new ATOM 0 HG3 PRO A 24 8.560 2.011 -17.618 1.00 12.34 H new ATOM 0 HD2 PRO A 24 6.387 3.455 -18.398 1.00 55.33 H new ATOM 0 HD3 PRO A 24 6.218 1.883 -17.641 1.00 55.33 H new ATOM 346 N ILE A 25 6.361 5.967 -14.742 1.00 23.33 N ATOM 347 CA ILE A 25 6.602 7.382 -14.489 1.00 72.02 C ATOM 348 C ILE A 25 5.315 8.096 -14.090 1.00 34.40 C ATOM 349 O ILE A 25 4.623 8.667 -14.933 1.00 52.12 O ATOM 350 CB ILE A 25 7.201 8.080 -15.724 1.00 52.43 C ATOM 351 CG1 ILE A 25 6.831 7.318 -16.998 1.00 73.21 C ATOM 352 CG2 ILE A 25 8.712 8.193 -15.588 1.00 51.11 C ATOM 353 CD1 ILE A 25 6.974 8.142 -18.259 1.00 34.44 C ATOM 0 H ILE A 25 5.377 5.699 -14.737 1.00 23.33 H new ATOM 0 HA ILE A 25 7.316 7.439 -13.667 1.00 72.02 H new ATOM 0 HB ILE A 25 6.786 9.085 -15.791 1.00 52.43 H new ATOM 0 HG12 ILE A 25 7.462 6.433 -17.079 1.00 73.21 H new ATOM 0 HG13 ILE A 25 5.802 6.969 -16.917 1.00 73.21 H new ATOM 0 HG21 ILE A 25 9.121 8.688 -16.469 1.00 51.11 H new ATOM 0 HG22 ILE A 25 8.955 8.775 -14.699 1.00 51.11 H new ATOM 0 HG23 ILE A 25 9.145 7.197 -15.499 1.00 51.11 H new ATOM 0 HD11 ILE A 25 6.695 7.538 -19.122 1.00 34.44 H new ATOM 0 HD12 ILE A 25 6.322 9.013 -18.200 1.00 34.44 H new ATOM 0 HD13 ILE A 25 8.008 8.469 -18.364 1.00 34.44 H new ATOM 365 N ILE A 26 5.001 8.060 -12.799 1.00 73.24 N ATOM 366 CA ILE A 26 3.798 8.706 -12.288 1.00 63.20 C ATOM 367 C ILE A 26 2.571 8.302 -13.098 1.00 33.15 C ATOM 368 O ILE A 26 2.148 9.019 -14.003 1.00 50.04 O ATOM 369 CB ILE A 26 3.931 10.240 -12.309 1.00 1.00 C ATOM 370 CG1 ILE A 26 5.120 10.683 -11.453 1.00 73.50 C ATOM 371 CG2 ILE A 26 2.646 10.890 -11.817 1.00 63.42 C ATOM 372 CD1 ILE A 26 6.436 10.678 -12.198 1.00 60.52 C ATOM 0 H ILE A 26 5.562 7.591 -12.088 1.00 73.24 H new ATOM 0 HA ILE A 26 3.675 8.374 -11.257 1.00 63.20 H new ATOM 0 HB ILE A 26 4.107 10.560 -13.336 1.00 1.00 H new ATOM 0 HG12 ILE A 26 4.930 11.687 -11.074 1.00 73.50 H new ATOM 0 HG13 ILE A 26 5.199 10.025 -10.587 1.00 73.50 H new ATOM 0 HG21 ILE A 26 2.756 11.974 -11.838 1.00 63.42 H new ATOM 0 HG22 ILE A 26 1.819 10.597 -12.464 1.00 63.42 H new ATOM 0 HG23 ILE A 26 2.442 10.565 -10.797 1.00 63.42 H new ATOM 0 HD11 ILE A 26 7.234 11.003 -11.530 1.00 60.52 H new ATOM 0 HD12 ILE A 26 6.649 9.670 -12.554 1.00 60.52 H new ATOM 0 HD13 ILE A 26 6.376 11.358 -13.048 1.00 60.52 H new ATOM 384 N GLY A 27 2.001 7.148 -12.763 1.00 11.13 N ATOM 385 CA GLY A 27 0.826 6.669 -13.467 1.00 12.21 C ATOM 386 C GLY A 27 -0.126 5.915 -12.560 1.00 73.01 C ATOM 387 O GLY A 27 -0.342 6.305 -11.413 1.00 14.25 O ATOM 0 H GLY A 27 2.332 6.537 -12.017 1.00 11.13 H new ATOM 0 HA2 GLY A 27 0.304 7.515 -13.914 1.00 12.21 H new ATOM 0 HA3 GLY A 27 1.136 6.018 -14.285 1.00 12.21 H new ATOM 391 N PHE A 28 -0.699 4.832 -13.075 1.00 41.24 N ATOM 392 CA PHE A 28 -1.636 4.023 -12.305 1.00 22.30 C ATOM 393 C PHE A 28 -1.270 2.543 -12.385 1.00 53.43 C ATOM 394 O PHE A 28 -0.923 2.035 -13.452 1.00 32.23 O ATOM 395 CB PHE A 28 -3.063 4.235 -12.813 1.00 15.24 C ATOM 396 CG PHE A 28 -3.520 5.664 -12.737 1.00 40.14 C ATOM 397 CD1 PHE A 28 -3.855 6.235 -11.520 1.00 41.01 C ATOM 398 CD2 PHE A 28 -3.614 6.437 -13.884 1.00 23.42 C ATOM 399 CE1 PHE A 28 -4.276 7.549 -11.448 1.00 40.44 C ATOM 400 CE2 PHE A 28 -4.034 7.752 -13.818 1.00 62.22 C ATOM 401 CZ PHE A 28 -4.364 8.309 -12.599 1.00 13.14 C ATOM 0 H PHE A 28 -0.531 4.495 -14.023 1.00 41.24 H new ATOM 0 HA PHE A 28 -1.578 4.338 -11.263 1.00 22.30 H new ATOM 0 HB2 PHE A 28 -3.126 3.896 -13.847 1.00 15.24 H new ATOM 0 HB3 PHE A 28 -3.743 3.613 -12.232 1.00 15.24 H new ATOM 0 HD1 PHE A 28 -3.786 5.646 -10.617 1.00 41.01 H new ATOM 0 HD2 PHE A 28 -3.356 6.007 -14.840 1.00 23.42 H new ATOM 0 HE1 PHE A 28 -4.536 7.982 -10.493 1.00 40.44 H new ATOM 0 HE2 PHE A 28 -4.104 8.343 -14.719 1.00 62.22 H new ATOM 0 HZ PHE A 28 -4.690 9.337 -12.545 1.00 13.14 H new ATOM 411 N CYS A 29 -1.350 1.858 -11.250 1.00 32.12 N ATOM 412 CA CYS A 29 -1.027 0.438 -11.189 1.00 74.51 C ATOM 413 C CYS A 29 -2.167 -0.404 -11.756 1.00 71.01 C ATOM 414 O CYS A 29 -3.323 -0.251 -11.360 1.00 54.43 O ATOM 415 CB CYS A 29 -0.740 0.020 -9.746 1.00 24.23 C ATOM 416 SG CYS A 29 0.410 -1.385 -9.593 1.00 43.05 S ATOM 0 H CYS A 29 -1.636 2.264 -10.359 1.00 32.12 H new ATOM 0 HA CYS A 29 -0.136 0.268 -11.794 1.00 74.51 H new ATOM 0 HB2 CYS A 29 -0.328 0.873 -9.207 1.00 24.23 H new ATOM 0 HB3 CYS A 29 -1.681 -0.240 -9.260 1.00 24.23 H new ATOM 421 N LEU A 30 -1.833 -1.293 -12.685 1.00 20.22 N ATOM 422 CA LEU A 30 -2.828 -2.160 -13.307 1.00 23.31 C ATOM 423 C LEU A 30 -2.252 -3.548 -13.570 1.00 42.03 C ATOM 424 O LEU A 30 -1.481 -3.743 -14.510 1.00 32.20 O ATOM 425 CB LEU A 30 -3.323 -1.544 -14.616 1.00 44.14 C ATOM 426 CG LEU A 30 -4.144 -0.261 -14.486 1.00 41.31 C ATOM 427 CD1 LEU A 30 -3.697 0.766 -15.515 1.00 71.24 C ATOM 428 CD2 LEU A 30 -5.628 -0.560 -14.638 1.00 12.32 C ATOM 0 H LEU A 30 -0.881 -1.432 -13.024 1.00 20.22 H new ATOM 0 HA LEU A 30 -3.668 -2.260 -12.620 1.00 23.31 H new ATOM 0 HB2 LEU A 30 -2.458 -1.336 -15.246 1.00 44.14 H new ATOM 0 HB3 LEU A 30 -3.927 -2.286 -15.138 1.00 44.14 H new ATOM 0 HG LEU A 30 -3.977 0.155 -13.492 1.00 41.31 H new ATOM 0 HD11 LEU A 30 -4.293 1.672 -15.407 1.00 71.24 H new ATOM 0 HD12 LEU A 30 -2.645 1.003 -15.359 1.00 71.24 H new ATOM 0 HD13 LEU A 30 -3.833 0.360 -16.517 1.00 71.24 H new ATOM 0 HD21 LEU A 30 -6.197 0.365 -14.543 1.00 12.32 H new ATOM 0 HD22 LEU A 30 -5.812 -1.000 -15.618 1.00 12.32 H new ATOM 0 HD23 LEU A 30 -5.940 -1.259 -13.862 1.00 12.32 H new