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+ -147:sc= 0.508 (180deg=0.111) USER MOD Single : A 4 HIS : no HD1:sc= -1.04 X(o=-1,f=-0.77) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.44 K(o=-1.4,f=-4.4!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 32:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.224 -0.045 0.071 1.00 12.41 N ATOM 2 CA CYS A 1 1.968 -0.232 -1.168 1.00 43.12 C ATOM 3 C CYS A 1 1.105 0.111 -2.379 1.00 11.53 C ATOM 4 O CYS A 1 0.867 -0.732 -3.244 1.00 23.24 O ATOM 5 CB CYS A 1 2.466 -1.675 -1.276 1.00 0.43 C ATOM 6 SG CYS A 1 1.207 -2.928 -0.870 1.00 42.55 S ATOM 0 H1 CYS A 1 1.872 0.268 0.821 1.00 12.41 H new ATOM 0 H2 CYS A 1 0.487 0.675 -0.072 1.00 12.41 H new ATOM 0 H3 CYS A 1 0.781 -0.944 0.349 1.00 12.41 H new ATOM 0 HA CYS A 1 2.825 0.441 -1.152 1.00 43.12 H new ATOM 0 HB2 CYS A 1 2.823 -1.850 -2.291 1.00 0.43 H new ATOM 0 HB3 CYS A 1 3.320 -1.804 -0.611 1.00 0.43 H new ATOM 11 N ILE A 2 0.639 1.355 -2.432 1.00 70.45 N ATOM 12 CA ILE A 2 -0.196 1.810 -3.537 1.00 34.31 C ATOM 13 C ILE A 2 -1.514 1.043 -3.581 1.00 51.44 C ATOM 14 O ILE A 2 -1.540 -0.149 -3.884 1.00 33.23 O ATOM 15 CB ILE A 2 0.523 1.651 -4.889 1.00 72.24 C ATOM 16 CG1 ILE A 2 1.863 2.389 -4.869 1.00 52.20 C ATOM 17 CG2 ILE A 2 -0.355 2.166 -6.020 1.00 11.41 C ATOM 18 CD1 ILE A 2 1.734 3.867 -4.573 1.00 51.03 C ATOM 0 H ILE A 2 0.825 2.065 -1.723 1.00 70.45 H new ATOM 0 HA ILE A 2 -0.398 2.867 -3.365 1.00 34.31 H new ATOM 0 HB ILE A 2 0.716 0.592 -5.059 1.00 72.24 H new ATOM 0 HG12 ILE A 2 2.509 1.932 -4.120 1.00 52.20 H new ATOM 0 HG13 ILE A 2 2.353 2.261 -5.834 1.00 52.20 H new ATOM 0 HG21 ILE A 2 0.167 2.047 -6.969 1.00 11.41 H new ATOM 0 HG22 ILE A 2 -1.286 1.600 -6.044 1.00 11.41 H new ATOM 0 HG23 ILE A 2 -0.576 3.221 -5.858 1.00 11.41 H new ATOM 0 HD11 ILE A 2 2.723 4.326 -4.575 1.00 51.03 H new ATOM 0 HD12 ILE A 2 1.114 4.338 -5.336 1.00 51.03 H new ATOM 0 HD13 ILE A 2 1.272 4.003 -3.595 1.00 51.03 H new ATOM 30 N ALA A 3 -2.606 1.738 -3.280 1.00 35.42 N ATOM 31 CA ALA A 3 -3.929 1.124 -3.289 1.00 65.22 C ATOM 32 C ALA A 3 -4.267 0.571 -4.669 1.00 72.33 C ATOM 33 O ALA A 3 -3.667 0.962 -5.671 1.00 2.24 O ATOM 34 CB ALA A 3 -4.981 2.131 -2.849 1.00 60.41 C ATOM 0 H ALA A 3 -2.601 2.726 -3.027 1.00 35.42 H new ATOM 0 HA ALA A 3 -3.922 0.292 -2.585 1.00 65.22 H new ATOM 0 HB1 ALA A 3 -5.964 1.659 -2.860 1.00 60.41 H new ATOM 0 HB2 ALA A 3 -4.755 2.475 -1.840 1.00 60.41 H new ATOM 0 HB3 ALA A 3 -4.979 2.981 -3.531 1.00 60.41 H new ATOM 40 N HIS A 4 -5.232 -0.342 -4.715 1.00 71.44 N ATOM 41 CA HIS A 4 -5.651 -0.950 -5.974 1.00 5.32 C ATOM 42 C HIS A 4 -5.952 0.120 -7.019 1.00 74.32 C ATOM 43 O HIS A 4 -6.823 0.967 -6.821 1.00 54.21 O ATOM 44 CB HIS A 4 -6.883 -1.828 -5.756 1.00 24.44 C ATOM 45 CG HIS A 4 -6.558 -3.278 -5.565 1.00 33.13 C ATOM 46 ND1 HIS A 4 -5.929 -3.767 -4.439 1.00 43.54 N ATOM 47 CD2 HIS A 4 -6.782 -4.348 -6.363 1.00 44.13 C ATOM 48 CE1 HIS A 4 -5.777 -5.074 -4.555 1.00 12.22 C ATOM 49 NE2 HIS A 4 -6.287 -5.452 -5.713 1.00 42.32 N ATOM 0 H HIS A 4 -5.739 -0.677 -3.896 1.00 71.44 H new ATOM 0 HA HIS A 4 -4.833 -1.571 -6.340 1.00 5.32 H new ATOM 0 HB2 HIS A 4 -7.426 -1.468 -4.882 1.00 24.44 H new ATOM 0 HB3 HIS A 4 -7.550 -1.723 -6.612 1.00 24.44 H new ATOM 0 HD2 HIS A 4 -7.261 -4.336 -7.331 1.00 44.13 H new ATOM 0 HE1 HIS A 4 -5.314 -5.723 -3.827 1.00 12.22 H new ATOM 0 HE2 HIS A 4 -6.310 -6.408 -6.067 1.00 42.32 H new ATOM 57 N TYR A 5 -5.227 0.075 -8.131 1.00 71.51 N ATOM 58 CA TYR A 5 -5.415 1.041 -9.206 1.00 51.42 C ATOM 59 C TYR A 5 -5.141 2.460 -8.717 1.00 13.21 C ATOM 60 O TYR A 5 -5.796 3.412 -9.139 1.00 51.24 O ATOM 61 CB TYR A 5 -6.837 0.947 -9.762 1.00 40.32 C ATOM 62 CG TYR A 5 -7.352 -0.470 -9.872 1.00 65.22 C ATOM 63 CD1 TYR A 5 -6.532 -1.494 -10.333 1.00 52.41 C ATOM 64 CD2 TYR A 5 -8.657 -0.786 -9.516 1.00 62.24 C ATOM 65 CE1 TYR A 5 -6.998 -2.790 -10.436 1.00 31.10 C ATOM 66 CE2 TYR A 5 -9.131 -2.080 -9.615 1.00 23.04 C ATOM 67 CZ TYR A 5 -8.298 -3.078 -10.075 1.00 63.41 C ATOM 68 OH TYR A 5 -8.766 -4.368 -10.176 1.00 34.23 O ATOM 0 H TYR A 5 -4.503 -0.621 -8.311 1.00 71.51 H new ATOM 0 HA TYR A 5 -4.706 0.806 -9.999 1.00 51.42 H new ATOM 0 HB2 TYR A 5 -7.507 1.519 -9.121 1.00 40.32 H new ATOM 0 HB3 TYR A 5 -6.864 1.412 -10.747 1.00 40.32 H new ATOM 0 HD1 TYR A 5 -5.513 -1.272 -10.615 1.00 52.41 H new ATOM 0 HD2 TYR A 5 -9.312 -0.007 -9.156 1.00 62.24 H new ATOM 0 HE1 TYR A 5 -6.348 -3.574 -10.797 1.00 31.10 H new ATOM 0 HE2 TYR A 5 -10.148 -2.309 -9.334 1.00 23.04 H new ATOM 0 HH TYR A 5 -9.700 -4.401 -9.882 1.00 34.23 H new ATOM 78 N GLY A 6 -4.167 2.593 -7.822 1.00 44.01 N ATOM 79 CA GLY A 6 -3.821 3.898 -7.289 1.00 55.14 C ATOM 80 C GLY A 6 -2.649 4.529 -8.014 1.00 71.43 C ATOM 81 O GLY A 6 -1.942 3.859 -8.768 1.00 11.22 O ATOM 0 H GLY A 6 -3.611 1.820 -7.456 1.00 44.01 H new ATOM 0 HA2 GLY A 6 -4.686 4.557 -7.361 1.00 55.14 H new ATOM 0 HA3 GLY A 6 -3.580 3.802 -6.230 1.00 55.14 H new ATOM 85 N LYS A 7 -2.442 5.822 -7.788 1.00 61.54 N ATOM 86 CA LYS A 7 -1.348 6.544 -8.425 1.00 45.35 C ATOM 87 C LYS A 7 -0.002 6.102 -7.860 1.00 64.14 C ATOM 88 O LYS A 7 0.088 5.667 -6.712 1.00 4.12 O ATOM 89 CB LYS A 7 -1.523 8.052 -8.231 1.00 55.03 C ATOM 90 CG LYS A 7 -1.274 8.861 -9.493 1.00 32.15 C ATOM 91 CD LYS A 7 0.089 9.531 -9.465 1.00 2.23 C ATOM 92 CE LYS A 7 0.164 10.599 -8.384 1.00 34.42 C ATOM 93 NZ LYS A 7 1.029 11.740 -8.790 1.00 43.11 N ATOM 0 H LYS A 7 -3.018 6.391 -7.168 1.00 61.54 H new ATOM 0 HA LYS A 7 -1.368 6.316 -9.491 1.00 45.35 H new ATOM 0 HB2 LYS A 7 -2.535 8.249 -7.877 1.00 55.03 H new ATOM 0 HB3 LYS A 7 -0.841 8.391 -7.452 1.00 55.03 H new ATOM 0 HG2 LYS A 7 -1.342 8.209 -10.364 1.00 32.15 H new ATOM 0 HG3 LYS A 7 -2.051 9.618 -9.600 1.00 32.15 H new ATOM 0 HD2 LYS A 7 0.861 8.781 -9.291 1.00 2.23 H new ATOM 0 HD3 LYS A 7 0.295 9.980 -10.437 1.00 2.23 H new ATOM 0 HE2 LYS A 7 -0.839 10.964 -8.164 1.00 34.42 H new ATOM 0 HE3 LYS A 7 0.551 10.159 -7.465 1.00 34.42 H new ATOM 0 HZ1 LYS A 7 1.054 12.446 -8.026 1.00 43.11 H new ATOM 0 HZ2 LYS A 7 1.993 11.396 -8.975 1.00 43.11 H new ATOM 0 HZ3 LYS A 7 0.646 12.177 -9.653 1.00 43.11 H new ATOM 107 N CYS A 8 1.043 6.217 -8.674 1.00 20.14 N ATOM 108 CA CYS A 8 2.385 5.830 -8.255 1.00 51.10 C ATOM 109 C CYS A 8 3.329 7.029 -8.280 1.00 62.52 C ATOM 110 O CYS A 8 3.160 7.948 -9.081 1.00 1.53 O ATOM 111 CB CYS A 8 2.925 4.722 -9.161 1.00 50.14 C ATOM 112 SG CYS A 8 3.336 3.179 -8.285 1.00 75.31 S ATOM 0 H CYS A 8 0.986 6.575 -9.627 1.00 20.14 H new ATOM 0 HA CYS A 8 2.327 5.457 -7.232 1.00 51.10 H new ATOM 0 HB2 CYS A 8 2.185 4.504 -9.931 1.00 50.14 H new ATOM 0 HB3 CYS A 8 3.817 5.087 -9.671 1.00 50.14 H new ATOM 117 N ASP A 9 4.323 7.010 -7.399 1.00 61.10 N ATOM 118 CA ASP A 9 5.296 8.094 -7.320 1.00 74.34 C ATOM 119 C ASP A 9 6.152 8.148 -8.582 1.00 22.34 C ATOM 120 O ASP A 9 6.725 9.185 -8.911 1.00 4.21 O ATOM 121 CB ASP A 9 6.188 7.919 -6.090 1.00 75.02 C ATOM 122 CG ASP A 9 5.585 8.539 -4.845 1.00 54.32 C ATOM 123 OD1 ASP A 9 4.348 8.711 -4.807 1.00 64.04 O ATOM 124 OD2 ASP A 9 6.349 8.854 -3.909 1.00 0.01 O ATOM 0 H ASP A 9 4.476 6.256 -6.729 1.00 61.10 H new ATOM 0 HA ASP A 9 4.751 9.034 -7.232 1.00 74.34 H new ATOM 0 HB2 ASP A 9 6.359 6.856 -5.917 1.00 75.02 H new ATOM 0 HB3 ASP A 9 7.161 8.371 -6.283 1.00 75.02 H new ATOM 129 N GLY A 10 6.235 7.021 -9.283 1.00 43.33 N ATOM 130 CA GLY A 10 7.025 6.962 -10.499 1.00 71.45 C ATOM 131 C GLY A 10 8.133 5.930 -10.421 1.00 42.41 C ATOM 132 O GLY A 10 7.948 4.779 -10.817 1.00 50.34 O ATOM 0 H GLY A 10 5.770 6.149 -9.031 1.00 43.33 H new ATOM 0 HA2 GLY A 10 6.373 6.728 -11.341 1.00 71.45 H new ATOM 0 HA3 GLY A 10 7.459 7.943 -10.695 1.00 71.45 H new ATOM 136 N ILE A 11 9.288 6.343 -9.910 1.00 42.35 N ATOM 137 CA ILE A 11 10.430 5.447 -9.782 1.00 63.35 C ATOM 138 C ILE A 11 10.096 4.255 -8.892 1.00 24.22 C ATOM 139 O ILE A 11 10.702 3.190 -9.011 1.00 25.54 O ATOM 140 CB ILE A 11 11.657 6.177 -9.205 1.00 63.12 C ATOM 141 CG1 ILE A 11 12.924 5.767 -9.960 1.00 14.20 C ATOM 142 CG2 ILE A 11 11.800 5.880 -7.720 1.00 20.11 C ATOM 143 CD1 ILE A 11 13.169 4.275 -9.963 1.00 21.42 C ATOM 0 H ILE A 11 9.457 7.292 -9.578 1.00 42.35 H new ATOM 0 HA ILE A 11 10.667 5.093 -10.785 1.00 63.35 H new ATOM 0 HB ILE A 11 11.514 7.250 -9.329 1.00 63.12 H new ATOM 0 HG12 ILE A 11 12.853 6.117 -10.990 1.00 14.20 H new ATOM 0 HG13 ILE A 11 13.782 6.267 -9.511 1.00 14.20 H new ATOM 0 HG21 ILE A 11 12.672 6.403 -7.327 1.00 20.11 H new ATOM 0 HG22 ILE A 11 10.907 6.217 -7.194 1.00 20.11 H new ATOM 0 HG23 ILE A 11 11.924 4.807 -7.574 1.00 20.11 H new ATOM 0 HD11 ILE A 11 14.083 4.057 -10.516 1.00 21.42 H new ATOM 0 HD12 ILE A 11 13.272 3.921 -8.937 1.00 21.42 H new ATOM 0 HD13 ILE A 11 12.329 3.769 -10.438 1.00 21.42 H new ATOM 155 N ILE A 12 9.128 4.442 -8.001 1.00 70.45 N ATOM 156 CA ILE A 12 8.711 3.381 -7.093 1.00 24.32 C ATOM 157 C ILE A 12 7.504 2.629 -7.642 1.00 53.12 C ATOM 158 O ILE A 12 6.361 3.030 -7.428 1.00 54.15 O ATOM 159 CB ILE A 12 8.365 3.937 -5.699 1.00 42.00 C ATOM 160 CG1 ILE A 12 9.565 4.683 -5.111 1.00 60.40 C ATOM 161 CG2 ILE A 12 7.928 2.812 -4.773 1.00 64.42 C ATOM 162 CD1 ILE A 12 9.301 6.151 -4.862 1.00 31.15 C ATOM 0 H ILE A 12 8.618 5.318 -7.889 1.00 70.45 H new ATOM 0 HA ILE A 12 9.553 2.694 -7.003 1.00 24.32 H new ATOM 0 HB ILE A 12 7.538 4.640 -5.800 1.00 42.00 H new ATOM 0 HG12 ILE A 12 9.852 4.210 -4.172 1.00 60.40 H new ATOM 0 HG13 ILE A 12 10.412 4.585 -5.790 1.00 60.40 H new ATOM 0 HG21 ILE A 12 7.687 3.221 -3.792 1.00 64.42 H new ATOM 0 HG22 ILE A 12 7.048 2.321 -5.188 1.00 64.42 H new ATOM 0 HG23 ILE A 12 8.736 2.087 -4.675 1.00 64.42 H new ATOM 0 HD11 ILE A 12 10.194 6.616 -4.445 1.00 31.15 H new ATOM 0 HD12 ILE A 12 9.043 6.639 -5.802 1.00 31.15 H new ATOM 0 HD13 ILE A 12 8.475 6.258 -4.159 1.00 31.15 H new ATOM 174 N ASN A 13 7.766 1.535 -8.350 1.00 3.11 N ATOM 175 CA ASN A 13 6.700 0.726 -8.929 1.00 65.43 C ATOM 176 C ASN A 13 6.428 -0.508 -8.074 1.00 62.10 C ATOM 177 O ASN A 13 5.846 -1.485 -8.545 1.00 15.44 O ATOM 178 CB ASN A 13 7.070 0.302 -10.352 1.00 54.04 C ATOM 179 CG ASN A 13 7.330 1.489 -11.260 1.00 24.04 C ATOM 180 OD1 ASN A 13 6.513 1.819 -12.119 1.00 70.00 O ATOM 181 ND2 ASN A 13 8.474 2.137 -11.072 1.00 23.21 N ATOM 0 H ASN A 13 8.707 1.189 -8.536 1.00 3.11 H new ATOM 0 HA ASN A 13 5.794 1.331 -8.960 1.00 65.43 H new ATOM 0 HB2 ASN A 13 7.958 -0.329 -10.321 1.00 54.04 H new ATOM 0 HB3 ASN A 13 6.264 -0.302 -10.769 1.00 54.04 H new ATOM 0 HD21 ASN A 13 8.705 2.944 -11.652 1.00 23.21 H new ATOM 0 HD22 ASN A 13 9.122 1.828 -10.347 1.00 23.21 H new ATOM 188 N GLN A 14 6.854 -0.455 -6.816 1.00 53.10 N ATOM 189 CA GLN A 14 6.656 -1.568 -5.895 1.00 73.24 C ATOM 190 C GLN A 14 5.239 -1.562 -5.331 1.00 72.51 C ATOM 191 O GLN A 14 5.030 -1.279 -4.151 1.00 24.30 O ATOM 192 CB GLN A 14 7.672 -1.501 -4.754 1.00 41.13 C ATOM 193 CG GLN A 14 9.047 -2.028 -5.132 1.00 50.14 C ATOM 194 CD GLN A 14 9.952 -0.948 -5.691 1.00 65.12 C ATOM 195 OE1 GLN A 14 10.496 -0.131 -4.947 1.00 64.53 O ATOM 196 NE2 GLN A 14 10.119 -0.938 -7.009 1.00 24.44 N ATOM 0 H GLN A 14 7.338 0.346 -6.411 1.00 53.10 H new ATOM 0 HA GLN A 14 6.803 -2.495 -6.449 1.00 73.24 H new ATOM 0 HB2 GLN A 14 7.767 -0.467 -4.423 1.00 41.13 H new ATOM 0 HB3 GLN A 14 7.293 -2.073 -3.907 1.00 41.13 H new ATOM 0 HG2 GLN A 14 9.516 -2.471 -4.254 1.00 50.14 H new ATOM 0 HG3 GLN A 14 8.937 -2.823 -5.870 1.00 50.14 H new ATOM 0 HE21 GLN A 14 9.649 -1.634 -7.588 1.00 24.44 H new ATOM 0 HE22 GLN A 14 10.717 -0.234 -7.442 1.00 24.44 H new ATOM 205 N CYS A 15 4.267 -1.877 -6.181 1.00 43.45 N ATOM 206 CA CYS A 15 2.869 -1.907 -5.769 1.00 24.11 C ATOM 207 C CYS A 15 2.361 -3.343 -5.674 1.00 4.11 C ATOM 208 O CYS A 15 2.212 -4.029 -6.686 1.00 3.32 O ATOM 209 CB CYS A 15 2.008 -1.114 -6.753 1.00 52.24 C ATOM 210 SG CYS A 15 2.161 -1.662 -8.484 1.00 14.40 S ATOM 0 H CYS A 15 4.423 -2.115 -7.160 1.00 43.45 H new ATOM 0 HA CYS A 15 2.797 -1.448 -4.783 1.00 24.11 H new ATOM 0 HB2 CYS A 15 0.964 -1.191 -6.450 1.00 52.24 H new ATOM 0 HB3 CYS A 15 2.281 -0.061 -6.691 1.00 52.24 H new ATOM 215 N CYS A 16 2.097 -3.791 -4.451 1.00 60.44 N ATOM 216 CA CYS A 16 1.606 -5.145 -4.222 1.00 40.14 C ATOM 217 C CYS A 16 0.596 -5.546 -5.294 1.00 44.21 C ATOM 218 O CYS A 16 0.831 -6.476 -6.065 1.00 72.34 O ATOM 219 CB CYS A 16 0.965 -5.250 -2.837 1.00 52.33 C ATOM 220 SG CYS A 16 2.064 -4.760 -1.470 1.00 2.31 S ATOM 0 H CYS A 16 2.215 -3.236 -3.603 1.00 60.44 H new ATOM 0 HA CYS A 16 2.455 -5.826 -4.275 1.00 40.14 H new ATOM 0 HB2 CYS A 16 0.072 -4.625 -2.813 1.00 52.33 H new ATOM 0 HB3 CYS A 16 0.639 -6.278 -2.676 1.00 52.33 H new ATOM 225 N ASP A 17 -0.526 -4.837 -5.336 1.00 34.24 N ATOM 226 CA ASP A 17 -1.572 -5.118 -6.313 1.00 42.51 C ATOM 227 C ASP A 17 -1.966 -3.850 -7.065 1.00 74.31 C ATOM 228 O ASP A 17 -1.682 -2.731 -6.637 1.00 73.35 O ATOM 229 CB ASP A 17 -2.797 -5.718 -5.623 1.00 32.42 C ATOM 230 CG ASP A 17 -2.833 -7.231 -5.720 1.00 41.10 C ATOM 231 OD1 ASP A 17 -1.751 -7.853 -5.680 1.00 72.32 O ATOM 232 OD2 ASP A 17 -3.943 -7.792 -5.837 1.00 24.32 O ATOM 0 H ASP A 17 -0.735 -4.063 -4.705 1.00 34.24 H new ATOM 0 HA ASP A 17 -1.181 -5.839 -7.031 1.00 42.51 H new ATOM 0 HB2 ASP A 17 -2.800 -5.424 -4.573 1.00 32.42 H new ATOM 0 HB3 ASP A 17 -3.701 -5.306 -6.072 1.00 32.42 H new ATOM 237 N PRO A 18 -2.636 -4.028 -8.214 1.00 13.25 N ATOM 238 CA PRO A 18 -2.980 -5.355 -8.733 1.00 4.02 C ATOM 239 C PRO A 18 -1.754 -6.124 -9.215 1.00 11.41 C ATOM 240 O PRO A 18 -1.541 -7.274 -8.832 1.00 73.00 O ATOM 241 CB PRO A 18 -3.913 -5.046 -9.906 1.00 60.31 C ATOM 242 CG PRO A 18 -3.534 -3.673 -10.340 1.00 40.44 C ATOM 243 CD PRO A 18 -3.110 -2.946 -9.094 1.00 22.42 C ATOM 0 HA PRO A 18 -3.430 -5.988 -7.968 1.00 4.02 H new ATOM 0 HB2 PRO A 18 -3.785 -5.766 -10.714 1.00 60.31 H new ATOM 0 HB3 PRO A 18 -4.959 -5.091 -9.602 1.00 60.31 H new ATOM 0 HG2 PRO A 18 -2.724 -3.704 -11.068 1.00 40.44 H new ATOM 0 HG3 PRO A 18 -4.374 -3.169 -10.819 1.00 40.44 H new ATOM 0 HD2 PRO A 18 -2.323 -2.221 -9.300 1.00 22.42 H new ATOM 0 HD3 PRO A 18 -3.939 -2.398 -8.646 1.00 22.42 H new ATOM 251 N TRP A 19 -0.952 -5.481 -10.056 1.00 1.02 N ATOM 252 CA TRP A 19 0.253 -6.105 -10.590 1.00 24.23 C ATOM 253 C TRP A 19 1.459 -5.185 -10.431 1.00 31.42 C ATOM 254 O TRP A 19 2.116 -5.181 -9.389 1.00 11.11 O ATOM 255 CB TRP A 19 0.058 -6.460 -12.065 1.00 21.24 C ATOM 256 CG TRP A 19 -0.967 -7.530 -12.287 1.00 75.23 C ATOM 257 CD1 TRP A 19 -2.284 -7.351 -12.604 1.00 43.33 C ATOM 258 CD2 TRP A 19 -0.761 -8.945 -12.208 1.00 12.24 C ATOM 259 NE1 TRP A 19 -2.908 -8.569 -12.726 1.00 51.45 N ATOM 260 CE2 TRP A 19 -1.996 -9.562 -12.489 1.00 23.21 C ATOM 261 CE3 TRP A 19 0.346 -9.750 -11.928 1.00 42.13 C ATOM 262 CZ2 TRP A 19 -2.151 -10.946 -12.497 1.00 1.22 C ATOM 263 CZ3 TRP A 19 0.190 -11.123 -11.936 1.00 45.13 C ATOM 264 CH2 TRP A 19 -1.050 -11.710 -12.220 1.00 1.23 C ATOM 0 H TRP A 19 -1.114 -4.528 -10.383 1.00 1.02 H new ATOM 0 HA TRP A 19 0.439 -7.019 -10.025 1.00 24.23 H new ATOM 0 HB2 TRP A 19 -0.238 -5.564 -12.611 1.00 21.24 H new ATOM 0 HB3 TRP A 19 1.011 -6.787 -12.482 1.00 21.24 H new ATOM 0 HD1 TRP A 19 -2.764 -6.393 -12.739 1.00 43.33 H new ATOM 0 HE1 TRP A 19 -3.892 -8.710 -12.956 1.00 51.45 H new ATOM 0 HE3 TRP A 19 1.306 -9.307 -11.709 1.00 42.13 H new ATOM 0 HZ2 TRP A 19 -3.106 -11.400 -12.714 1.00 1.22 H new ATOM 0 HZ3 TRP A 19 1.039 -11.755 -11.720 1.00 45.13 H new ATOM 0 HH2 TRP A 19 -1.139 -12.786 -12.220 1.00 1.23 H new ATOM 275 N LEU A 20 1.745 -4.407 -11.469 1.00 31.41 N ATOM 276 CA LEU A 20 2.873 -3.482 -11.444 1.00 35.20 C ATOM 277 C LEU A 20 2.426 -2.069 -11.805 1.00 73.32 C ATOM 278 O LEU A 20 1.361 -1.874 -12.392 1.00 33.30 O ATOM 279 CB LEU A 20 3.961 -3.948 -12.412 1.00 65.10 C ATOM 280 CG LEU A 20 3.475 -4.546 -13.732 1.00 73.24 C ATOM 281 CD1 LEU A 20 2.777 -3.488 -14.573 1.00 1.23 C ATOM 282 CD2 LEU A 20 4.636 -5.159 -14.501 1.00 24.45 C ATOM 0 H LEU A 20 1.212 -4.398 -12.338 1.00 31.41 H new ATOM 0 HA LEU A 20 3.278 -3.468 -10.432 1.00 35.20 H new ATOM 0 HB2 LEU A 20 4.607 -3.099 -12.637 1.00 65.10 H new ATOM 0 HB3 LEU A 20 4.576 -4.691 -11.905 1.00 65.10 H new ATOM 0 HG LEU A 20 2.757 -5.335 -13.507 1.00 73.24 H new ATOM 0 HD11 LEU A 20 2.438 -3.932 -15.509 1.00 1.23 H new ATOM 0 HD12 LEU A 20 1.920 -3.096 -14.026 1.00 1.23 H new ATOM 0 HD13 LEU A 20 3.473 -2.677 -14.788 1.00 1.23 H new ATOM 0 HD21 LEU A 20 4.270 -5.580 -15.438 1.00 24.45 H new ATOM 0 HD22 LEU A 20 5.378 -4.390 -14.714 1.00 24.45 H new ATOM 0 HD23 LEU A 20 5.093 -5.948 -13.903 1.00 24.45 H new ATOM 294 N CYS A 21 3.247 -1.086 -11.453 1.00 23.21 N ATOM 295 CA CYS A 21 2.939 0.309 -11.741 1.00 13.31 C ATOM 296 C CYS A 21 3.399 0.689 -13.145 1.00 50.43 C ATOM 297 O CYS A 21 4.563 0.503 -13.502 1.00 1.45 O ATOM 298 CB CYS A 21 3.603 1.224 -10.710 1.00 31.44 C ATOM 299 SG CYS A 21 2.488 1.777 -9.379 1.00 42.13 S ATOM 0 H CYS A 21 4.132 -1.230 -10.967 1.00 23.21 H new ATOM 0 HA CYS A 21 1.858 0.435 -11.685 1.00 13.31 H new ATOM 0 HB2 CYS A 21 4.449 0.700 -10.266 1.00 31.44 H new ATOM 0 HB3 CYS A 21 4.003 2.099 -11.221 1.00 31.44 H new ATOM 304 N THR A 22 2.477 1.224 -13.940 1.00 72.20 N ATOM 305 CA THR A 22 2.786 1.630 -15.305 1.00 65.51 C ATOM 306 C THR A 22 1.862 2.749 -15.769 1.00 53.01 C ATOM 307 O THR A 22 0.657 2.737 -15.516 1.00 31.30 O ATOM 308 CB THR A 22 2.671 0.445 -16.283 1.00 50.11 C ATOM 309 OG1 THR A 22 3.932 -0.225 -16.392 1.00 34.23 O ATOM 310 CG2 THR A 22 2.223 0.920 -17.657 1.00 62.33 C ATOM 0 H THR A 22 1.509 1.386 -13.661 1.00 72.20 H new ATOM 0 HA THR A 22 3.815 1.991 -15.302 1.00 65.51 H new ATOM 0 HB THR A 22 1.925 -0.248 -15.894 1.00 50.11 H new ATOM 0 HG1 THR A 22 4.413 -0.157 -15.541 1.00 34.23 H new ATOM 0 HG21 THR A 22 2.149 0.066 -18.331 1.00 62.33 H new ATOM 0 HG22 THR A 22 1.250 1.403 -17.575 1.00 62.33 H new ATOM 0 HG23 THR A 22 2.949 1.631 -18.051 1.00 62.33 H new ATOM 318 N PRO A 23 2.436 3.741 -16.466 1.00 14.23 N ATOM 319 CA PRO A 23 3.869 3.767 -16.773 1.00 32.15 C ATOM 320 C PRO A 23 4.723 4.011 -15.533 1.00 53.20 C ATOM 321 O PRO A 23 4.221 4.354 -14.462 1.00 44.21 O ATOM 322 CB PRO A 23 4.001 4.936 -17.752 1.00 31.02 C ATOM 323 CG PRO A 23 2.846 5.824 -17.440 1.00 3.14 C ATOM 324 CD PRO A 23 1.730 4.915 -17.007 1.00 34.21 C ATOM 0 HA PRO A 23 4.217 2.816 -17.175 1.00 32.15 H new ATOM 0 HB2 PRO A 23 4.949 5.458 -17.620 1.00 31.02 H new ATOM 0 HB3 PRO A 23 3.968 4.592 -18.786 1.00 31.02 H new ATOM 0 HG2 PRO A 23 3.100 6.533 -16.652 1.00 3.14 H new ATOM 0 HG3 PRO A 23 2.556 6.409 -18.313 1.00 3.14 H new ATOM 0 HD2 PRO A 23 1.098 5.386 -16.254 1.00 34.21 H new ATOM 0 HD3 PRO A 23 1.084 4.646 -17.843 1.00 34.21 H new ATOM 332 N PRO A 24 6.044 3.832 -15.679 1.00 31.41 N ATOM 333 CA PRO A 24 6.995 4.028 -14.581 1.00 44.32 C ATOM 334 C PRO A 24 7.139 5.496 -14.194 1.00 54.33 C ATOM 335 O PRO A 24 7.776 5.824 -13.193 1.00 43.43 O ATOM 336 CB PRO A 24 8.312 3.495 -15.153 1.00 15.11 C ATOM 337 CG PRO A 24 8.169 3.638 -16.629 1.00 32.11 C ATOM 338 CD PRO A 24 6.711 3.423 -16.927 1.00 13.23 C ATOM 0 HA PRO A 24 6.674 3.523 -13.670 1.00 44.32 H new ATOM 0 HB2 PRO A 24 9.164 4.064 -14.781 1.00 15.11 H new ATOM 0 HB3 PRO A 24 8.475 2.455 -14.870 1.00 15.11 H new ATOM 0 HG2 PRO A 24 8.493 4.625 -16.959 1.00 32.11 H new ATOM 0 HG3 PRO A 24 8.786 2.908 -17.153 1.00 32.11 H new ATOM 0 HD2 PRO A 24 6.381 4.024 -17.775 1.00 13.23 H new ATOM 0 HD3 PRO A 24 6.500 2.382 -17.173 1.00 13.23 H new ATOM 346 N ILE A 25 6.542 6.375 -14.993 1.00 33.34 N ATOM 347 CA ILE A 25 6.602 7.808 -14.732 1.00 21.52 C ATOM 348 C ILE A 25 5.227 8.359 -14.371 1.00 51.13 C ATOM 349 O ILE A 25 4.453 8.746 -15.248 1.00 2.14 O ATOM 350 CB ILE A 25 7.150 8.579 -15.947 1.00 75.54 C ATOM 351 CG1 ILE A 25 6.459 8.109 -17.230 1.00 23.03 C ATOM 352 CG2 ILE A 25 8.656 8.398 -16.054 1.00 44.31 C ATOM 353 CD1 ILE A 25 6.192 9.225 -18.215 1.00 70.24 C ATOM 0 H ILE A 25 6.012 6.120 -15.826 1.00 33.34 H new ATOM 0 HA ILE A 25 7.279 7.947 -13.889 1.00 21.52 H new ATOM 0 HB ILE A 25 6.940 9.640 -15.811 1.00 75.54 H new ATOM 0 HG12 ILE A 25 7.078 7.352 -17.710 1.00 23.03 H new ATOM 0 HG13 ILE A 25 5.515 7.631 -16.970 1.00 23.03 H new ATOM 0 HG21 ILE A 25 9.028 8.949 -16.918 1.00 44.31 H new ATOM 0 HG22 ILE A 25 9.133 8.776 -15.150 1.00 44.31 H new ATOM 0 HG23 ILE A 25 8.888 7.339 -16.172 1.00 44.31 H new ATOM 0 HD11 ILE A 25 5.701 8.820 -19.100 1.00 70.24 H new ATOM 0 HD12 ILE A 25 5.547 9.972 -17.752 1.00 70.24 H new ATOM 0 HD13 ILE A 25 7.135 9.689 -18.504 1.00 70.24 H new ATOM 365 N ILE A 26 4.930 8.394 -13.077 1.00 21.53 N ATOM 366 CA ILE A 26 3.649 8.901 -12.600 1.00 63.23 C ATOM 367 C ILE A 26 2.489 8.254 -13.349 1.00 40.02 C ATOM 368 O ILE A 26 1.996 8.795 -14.338 1.00 12.22 O ATOM 369 CB ILE A 26 3.557 10.430 -12.755 1.00 53.32 C ATOM 370 CG1 ILE A 26 4.673 11.114 -11.963 1.00 65.53 C ATOM 371 CG2 ILE A 26 2.194 10.928 -12.297 1.00 20.44 C ATOM 372 CD1 ILE A 26 5.964 11.256 -12.739 1.00 42.10 C ATOM 0 H ILE A 26 5.559 8.077 -12.339 1.00 21.53 H new ATOM 0 HA ILE A 26 3.582 8.647 -11.542 1.00 63.23 H new ATOM 0 HB ILE A 26 3.679 10.681 -13.809 1.00 53.32 H new ATOM 0 HG12 ILE A 26 4.334 12.102 -11.653 1.00 65.53 H new ATOM 0 HG13 ILE A 26 4.865 10.543 -11.054 1.00 65.53 H new ATOM 0 HG21 ILE A 26 2.145 12.011 -12.413 1.00 20.44 H new ATOM 0 HG22 ILE A 26 1.415 10.463 -12.901 1.00 20.44 H new ATOM 0 HG23 ILE A 26 2.045 10.668 -11.249 1.00 20.44 H new ATOM 0 HD11 ILE A 26 6.710 11.749 -12.116 1.00 42.10 H new ATOM 0 HD12 ILE A 26 6.326 10.269 -13.027 1.00 42.10 H new ATOM 0 HD13 ILE A 26 5.787 11.852 -13.634 1.00 42.10 H new ATOM 384 N GLY A 27 2.056 7.092 -12.869 1.00 62.02 N ATOM 385 CA GLY A 27 0.956 6.391 -13.504 1.00 74.13 C ATOM 386 C GLY A 27 0.072 5.673 -12.504 1.00 75.41 C ATOM 387 O GLY A 27 -0.034 6.085 -11.349 1.00 3.31 O ATOM 0 H GLY A 27 2.448 6.624 -12.052 1.00 62.02 H new ATOM 0 HA2 GLY A 27 0.355 7.102 -14.071 1.00 74.13 H new ATOM 0 HA3 GLY A 27 1.353 5.669 -14.218 1.00 74.13 H new ATOM 391 N PHE A 28 -0.567 4.595 -12.948 1.00 55.42 N ATOM 392 CA PHE A 28 -1.450 3.819 -12.084 1.00 44.53 C ATOM 393 C PHE A 28 -1.125 2.331 -12.171 1.00 45.11 C ATOM 394 O PHE A 28 -0.828 1.810 -13.247 1.00 13.31 O ATOM 395 CB PHE A 28 -2.912 4.057 -12.467 1.00 62.15 C ATOM 396 CG PHE A 28 -3.284 5.510 -12.541 1.00 2.21 C ATOM 397 CD1 PHE A 28 -3.477 6.249 -11.385 1.00 23.24 C ATOM 398 CD2 PHE A 28 -3.441 6.138 -13.766 1.00 73.52 C ATOM 399 CE1 PHE A 28 -3.819 7.587 -11.449 1.00 22.54 C ATOM 400 CE2 PHE A 28 -3.783 7.475 -13.836 1.00 62.14 C ATOM 401 CZ PHE A 28 -3.973 8.200 -12.676 1.00 71.03 C ATOM 0 H PHE A 28 -0.490 4.239 -13.901 1.00 55.42 H new ATOM 0 HA PHE A 28 -1.293 4.148 -11.057 1.00 44.53 H new ATOM 0 HB2 PHE A 28 -3.107 3.591 -13.433 1.00 62.15 H new ATOM 0 HB3 PHE A 28 -3.555 3.562 -11.739 1.00 62.15 H new ATOM 0 HD1 PHE A 28 -3.359 5.774 -10.422 1.00 23.24 H new ATOM 0 HD2 PHE A 28 -3.294 5.576 -14.677 1.00 73.52 H new ATOM 0 HE1 PHE A 28 -3.965 8.152 -10.540 1.00 22.54 H new ATOM 0 HE2 PHE A 28 -3.902 7.953 -14.797 1.00 62.14 H new ATOM 0 HZ PHE A 28 -4.242 9.245 -12.729 1.00 71.03 H new ATOM 411 N CYS A 29 -1.182 1.652 -11.031 1.00 25.35 N ATOM 412 CA CYS A 29 -0.893 0.224 -10.975 1.00 63.22 C ATOM 413 C CYS A 29 -2.041 -0.587 -11.570 1.00 3.23 C ATOM 414 O CYS A 29 -3.195 -0.435 -11.169 1.00 35.22 O ATOM 415 CB CYS A 29 -0.641 -0.211 -9.530 1.00 74.31 C ATOM 416 SG CYS A 29 0.385 -1.708 -9.372 1.00 0.10 S ATOM 0 H CYS A 29 -1.426 2.068 -10.132 1.00 25.35 H new ATOM 0 HA CYS A 29 0.004 0.037 -11.565 1.00 63.22 H new ATOM 0 HB2 CYS A 29 -0.157 0.606 -8.995 1.00 74.31 H new ATOM 0 HB3 CYS A 29 -1.600 -0.388 -9.043 1.00 74.31 H new ATOM 421 N LEU A 30 -1.715 -1.448 -12.528 1.00 14.24 N ATOM 422 CA LEU A 30 -2.719 -2.284 -13.178 1.00 43.42 C ATOM 423 C LEU A 30 -2.170 -3.680 -13.452 1.00 23.24 C ATOM 424 O LEU A 30 -1.026 -3.836 -13.880 1.00 14.10 O ATOM 425 CB LEU A 30 -3.178 -1.638 -14.487 1.00 23.40 C ATOM 426 CG LEU A 30 -2.103 -1.458 -15.560 1.00 21.34 C ATOM 427 CD1 LEU A 30 -2.735 -1.376 -16.940 1.00 72.13 C ATOM 428 CD2 LEU A 30 -1.271 -0.216 -15.277 1.00 65.13 C ATOM 0 H LEU A 30 -0.765 -1.586 -12.872 1.00 14.24 H new ATOM 0 HA LEU A 30 -3.572 -2.375 -12.506 1.00 43.42 H new ATOM 0 HB2 LEU A 30 -3.982 -2.243 -14.905 1.00 23.40 H new ATOM 0 HB3 LEU A 30 -3.601 -0.660 -14.257 1.00 23.40 H new ATOM 0 HG LEU A 30 -1.444 -2.326 -15.537 1.00 21.34 H new ATOM 0 HD11 LEU A 30 -1.955 -1.248 -17.690 1.00 72.13 H new ATOM 0 HD12 LEU A 30 -3.286 -2.294 -17.143 1.00 72.13 H new ATOM 0 HD13 LEU A 30 -3.418 -0.527 -16.978 1.00 72.13 H new ATOM 0 HD21 LEU A 30 -0.511 -0.103 -16.050 1.00 65.13 H new ATOM 0 HD22 LEU A 30 -1.917 0.662 -15.273 1.00 65.13 H new ATOM 0 HD23 LEU A 30 -0.788 -0.315 -14.305 1.00 65.13 H new