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+ -145:sc= 0.541 (180deg=0.108) 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+ 166:sc= -2.53! (180deg=-2.9!) USER MOD Single : A 13 ASN : amide:sc= -0.366 X(o=-0.37,f=-0.00058) USER MOD Single : A 14 GLN : amide:sc= -0.674 K(o=-0.67,f=-1.6!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.258 -0.030 0.094 1.00 71.20 N ATOM 2 CA CYS A 1 2.006 0.012 -1.157 1.00 32.13 C ATOM 3 C CYS A 1 1.079 0.293 -2.336 1.00 13.23 C ATOM 4 O CYS A 1 0.828 -0.583 -3.164 1.00 12.02 O ATOM 5 CB CYS A 1 2.744 -1.310 -1.378 1.00 42.44 C ATOM 6 SG CYS A 1 1.724 -2.790 -1.085 1.00 52.21 S ATOM 0 H1 CYS A 1 1.841 0.363 0.860 1.00 71.20 H new ATOM 0 H2 CYS A 1 0.388 0.532 -0.002 1.00 71.20 H new ATOM 0 H3 CYS A 1 1.010 -1.015 0.318 1.00 71.20 H new ATOM 0 HA CYS A 1 2.734 0.820 -1.089 1.00 32.13 H new ATOM 0 HB2 CYS A 1 3.119 -1.337 -2.401 1.00 42.44 H new ATOM 0 HB3 CYS A 1 3.612 -1.344 -0.719 1.00 42.44 H new ATOM 11 N ILE A 2 0.574 1.520 -2.404 1.00 54.23 N ATOM 12 CA ILE A 2 -0.324 1.917 -3.482 1.00 11.11 C ATOM 13 C ILE A 2 -1.622 1.117 -3.439 1.00 42.40 C ATOM 14 O ILE A 2 -1.630 -0.085 -3.699 1.00 33.52 O ATOM 15 CB ILE A 2 0.335 1.731 -4.861 1.00 62.12 C ATOM 16 CG1 ILE A 2 1.657 2.500 -4.927 1.00 75.41 C ATOM 17 CG2 ILE A 2 -0.606 2.190 -5.965 1.00 34.44 C ATOM 18 CD1 ILE A 2 1.509 3.980 -4.653 1.00 74.12 C ATOM 0 H ILE A 2 0.771 2.256 -1.726 1.00 54.23 H new ATOM 0 HA ILE A 2 -0.546 2.974 -3.334 1.00 11.11 H new ATOM 0 HB ILE A 2 0.545 0.671 -5.006 1.00 62.12 H new ATOM 0 HG12 ILE A 2 2.353 2.073 -4.205 1.00 75.41 H new ATOM 0 HG13 ILE A 2 2.098 2.364 -5.914 1.00 75.41 H new ATOM 0 HG21 ILE A 2 -0.125 2.052 -6.934 1.00 34.44 H new ATOM 0 HG22 ILE A 2 -1.524 1.603 -5.928 1.00 34.44 H new ATOM 0 HG23 ILE A 2 -0.844 3.244 -5.825 1.00 34.44 H new ATOM 0 HD11 ILE A 2 2.485 4.461 -4.716 1.00 74.12 H new ATOM 0 HD12 ILE A 2 0.838 4.421 -5.390 1.00 74.12 H new ATOM 0 HD13 ILE A 2 1.097 4.126 -3.654 1.00 74.12 H new ATOM 30 N ALA A 3 -2.717 1.795 -3.111 1.00 72.40 N ATOM 31 CA ALA A 3 -4.022 1.148 -3.038 1.00 43.30 C ATOM 32 C ALA A 3 -4.410 0.542 -4.382 1.00 41.13 C ATOM 33 O ALA A 3 -3.861 0.909 -5.422 1.00 22.51 O ATOM 34 CB ALA A 3 -5.078 2.143 -2.580 1.00 74.43 C ATOM 0 H ALA A 3 -2.727 2.791 -2.892 1.00 72.40 H new ATOM 0 HA ALA A 3 -3.960 0.339 -2.310 1.00 43.30 H new ATOM 0 HB1 ALA A 3 -6.047 1.647 -2.530 1.00 74.43 H new ATOM 0 HB2 ALA A 3 -4.814 2.525 -1.594 1.00 74.43 H new ATOM 0 HB3 ALA A 3 -5.130 2.970 -3.288 1.00 74.43 H new ATOM 40 N HIS A 4 -5.359 -0.388 -4.355 1.00 13.01 N ATOM 41 CA HIS A 4 -5.821 -1.045 -5.572 1.00 61.43 C ATOM 42 C HIS A 4 -6.181 -0.018 -6.641 1.00 72.24 C ATOM 43 O HIS A 4 -7.052 0.827 -6.436 1.00 14.15 O ATOM 44 CB HIS A 4 -7.030 -1.931 -5.272 1.00 33.34 C ATOM 45 CG HIS A 4 -6.688 -3.382 -5.125 1.00 75.14 C ATOM 46 ND1 HIS A 4 -6.087 -3.904 -3.999 1.00 52.15 N ATOM 47 CD2 HIS A 4 -6.869 -4.424 -5.971 1.00 4.32 C ATOM 48 CE1 HIS A 4 -5.911 -5.203 -4.159 1.00 64.34 C ATOM 49 NE2 HIS A 4 -6.377 -5.544 -5.347 1.00 42.03 N ATOM 0 H HIS A 4 -5.823 -0.704 -3.503 1.00 13.01 H new ATOM 0 HA HIS A 4 -5.009 -1.667 -5.949 1.00 61.43 H new ATOM 0 HB2 HIS A 4 -7.506 -1.584 -4.355 1.00 33.34 H new ATOM 0 HB3 HIS A 4 -7.761 -1.818 -6.073 1.00 33.34 H new ATOM 0 HD2 HIS A 4 -7.317 -4.382 -6.953 1.00 4.32 H new ATOM 0 HE1 HIS A 4 -5.462 -5.873 -3.440 1.00 64.34 H new ATOM 0 HE2 HIS A 4 -6.372 -6.486 -5.738 1.00 42.03 H new ATOM 57 N TYR A 5 -5.505 -0.097 -7.782 1.00 11.10 N ATOM 58 CA TYR A 5 -5.752 0.828 -8.882 1.00 24.10 C ATOM 59 C TYR A 5 -5.470 2.266 -8.458 1.00 12.20 C ATOM 60 O TYR A 5 -6.148 3.197 -8.892 1.00 4.25 O ATOM 61 CB TYR A 5 -7.196 0.701 -9.368 1.00 53.24 C ATOM 62 CG TYR A 5 -7.702 -0.723 -9.399 1.00 32.31 C ATOM 63 CD1 TYR A 5 -6.898 -1.757 -9.862 1.00 64.13 C ATOM 64 CD2 TYR A 5 -8.985 -1.035 -8.965 1.00 63.53 C ATOM 65 CE1 TYR A 5 -7.356 -3.060 -9.893 1.00 23.14 C ATOM 66 CE2 TYR A 5 -9.451 -2.336 -8.991 1.00 4.33 C ATOM 67 CZ TYR A 5 -8.633 -3.344 -9.455 1.00 64.44 C ATOM 68 OH TYR A 5 -9.093 -4.641 -9.484 1.00 15.34 O ATOM 0 H TYR A 5 -4.782 -0.792 -7.969 1.00 11.10 H new ATOM 0 HA TYR A 5 -5.077 0.571 -9.698 1.00 24.10 H new ATOM 0 HB2 TYR A 5 -7.842 1.293 -8.720 1.00 53.24 H new ATOM 0 HB3 TYR A 5 -7.272 1.127 -10.369 1.00 53.24 H new ATOM 0 HD1 TYR A 5 -5.897 -1.538 -10.204 1.00 64.13 H new ATOM 0 HD2 TYR A 5 -9.629 -0.248 -8.601 1.00 63.53 H new ATOM 0 HE1 TYR A 5 -6.718 -3.852 -10.258 1.00 23.14 H new ATOM 0 HE2 TYR A 5 -10.450 -2.562 -8.650 1.00 4.33 H new ATOM 0 HH TYR A 5 -10.010 -4.670 -9.141 1.00 15.34 H new ATOM 78 N GLY A 6 -4.464 2.439 -7.607 1.00 4.34 N ATOM 79 CA GLY A 6 -4.109 3.766 -7.138 1.00 25.14 C ATOM 80 C GLY A 6 -2.910 4.338 -7.869 1.00 32.23 C ATOM 81 O GLY A 6 -2.149 3.603 -8.498 1.00 44.44 O ATOM 0 H GLY A 6 -3.888 1.684 -7.234 1.00 4.34 H new ATOM 0 HA2 GLY A 6 -4.961 4.433 -7.266 1.00 25.14 H new ATOM 0 HA3 GLY A 6 -3.894 3.725 -6.070 1.00 25.14 H new ATOM 85 N LYS A 7 -2.742 5.653 -7.788 1.00 12.45 N ATOM 86 CA LYS A 7 -1.628 6.325 -8.447 1.00 15.13 C ATOM 87 C LYS A 7 -0.308 5.990 -7.761 1.00 0.04 C ATOM 88 O LYS A 7 -0.269 5.735 -6.557 1.00 34.34 O ATOM 89 CB LYS A 7 -1.846 7.840 -8.445 1.00 34.22 C ATOM 90 CG LYS A 7 -1.672 8.481 -9.811 1.00 1.14 C ATOM 91 CD LYS A 7 -0.270 9.041 -9.989 1.00 34.51 C ATOM 92 CE LYS A 7 -0.028 10.236 -9.080 1.00 64.22 C ATOM 93 NZ LYS A 7 1.046 11.123 -9.606 1.00 45.20 N ATOM 0 H LYS A 7 -3.364 6.276 -7.272 1.00 12.45 H new ATOM 0 HA LYS A 7 -1.582 5.972 -9.477 1.00 15.13 H new ATOM 0 HB2 LYS A 7 -2.850 8.054 -8.078 1.00 34.22 H new ATOM 0 HB3 LYS A 7 -1.146 8.298 -7.746 1.00 34.22 H new ATOM 0 HG2 LYS A 7 -1.872 7.743 -10.588 1.00 1.14 H new ATOM 0 HG3 LYS A 7 -2.403 9.280 -9.935 1.00 1.14 H new ATOM 0 HD2 LYS A 7 0.463 8.264 -9.773 1.00 34.51 H new ATOM 0 HD3 LYS A 7 -0.124 9.337 -11.028 1.00 34.51 H new ATOM 0 HE2 LYS A 7 -0.951 10.806 -8.976 1.00 64.22 H new ATOM 0 HE3 LYS A 7 0.245 9.886 -8.084 1.00 64.22 H new ATOM 0 HZ1 LYS A 7 1.023 12.033 -9.102 1.00 45.20 H new ATOM 0 HZ2 LYS A 7 1.971 10.671 -9.462 1.00 45.20 H new ATOM 0 HZ3 LYS A 7 0.895 11.286 -10.622 1.00 45.20 H new ATOM 107 N CYS A 8 0.773 5.994 -8.534 1.00 32.14 N ATOM 108 CA CYS A 8 2.096 5.692 -8.001 1.00 33.42 C ATOM 109 C CYS A 8 3.042 6.874 -8.191 1.00 32.24 C ATOM 110 O CYS A 8 2.795 7.753 -9.016 1.00 42.22 O ATOM 111 CB CYS A 8 2.671 4.449 -8.683 1.00 24.01 C ATOM 112 SG CYS A 8 2.270 4.320 -10.455 1.00 52.21 S ATOM 0 H CYS A 8 0.759 6.203 -9.532 1.00 32.14 H new ATOM 0 HA CYS A 8 1.995 5.499 -6.933 1.00 33.42 H new ATOM 0 HB2 CYS A 8 3.755 4.452 -8.566 1.00 24.01 H new ATOM 0 HB3 CYS A 8 2.298 3.562 -8.172 1.00 24.01 H new ATOM 117 N ASP A 9 4.125 6.887 -7.421 1.00 54.12 N ATOM 118 CA ASP A 9 5.109 7.960 -7.505 1.00 31.22 C ATOM 119 C ASP A 9 5.867 7.900 -8.828 1.00 14.24 C ATOM 120 O ASP A 9 6.227 8.930 -9.395 1.00 40.42 O ATOM 121 CB ASP A 9 6.091 7.872 -6.336 1.00 22.12 C ATOM 122 CG ASP A 9 5.466 8.296 -5.021 1.00 60.32 C ATOM 123 OD1 ASP A 9 4.698 9.280 -5.019 1.00 54.45 O ATOM 124 OD2 ASP A 9 5.744 7.642 -3.994 1.00 45.34 O ATOM 0 H ASP A 9 4.343 6.167 -6.732 1.00 54.12 H new ATOM 0 HA ASP A 9 4.579 8.911 -7.454 1.00 31.22 H new ATOM 0 HB2 ASP A 9 6.456 6.849 -6.248 1.00 22.12 H new ATOM 0 HB3 ASP A 9 6.956 8.502 -6.544 1.00 22.12 H new ATOM 129 N GLY A 10 6.106 6.685 -9.313 1.00 12.53 N ATOM 130 CA GLY A 10 6.820 6.514 -10.564 1.00 64.11 C ATOM 131 C GLY A 10 8.125 5.762 -10.389 1.00 33.05 C ATOM 132 O GLY A 10 8.254 4.619 -10.828 1.00 34.22 O ATOM 0 H GLY A 10 5.818 5.817 -8.862 1.00 12.53 H new ATOM 0 HA2 GLY A 10 6.187 5.977 -11.270 1.00 64.11 H new ATOM 0 HA3 GLY A 10 7.024 7.492 -10.999 1.00 64.11 H new ATOM 136 N ILE A 11 9.095 6.405 -9.747 1.00 35.44 N ATOM 137 CA ILE A 11 10.395 5.789 -9.515 1.00 63.12 C ATOM 138 C ILE A 11 10.260 4.507 -8.700 1.00 54.13 C ATOM 139 O ILE A 11 11.101 3.613 -8.787 1.00 63.52 O ATOM 140 CB ILE A 11 11.351 6.750 -8.784 1.00 11.02 C ATOM 141 CG1 ILE A 11 12.750 6.680 -9.400 1.00 54.42 C ATOM 142 CG2 ILE A 11 11.403 6.418 -7.300 1.00 70.10 C ATOM 143 CD1 ILE A 11 13.335 5.286 -9.414 1.00 22.23 C ATOM 0 H ILE A 11 9.005 7.352 -9.379 1.00 35.44 H new ATOM 0 HA ILE A 11 10.810 5.551 -10.495 1.00 63.12 H new ATOM 0 HB ILE A 11 10.976 7.767 -8.896 1.00 11.02 H new ATOM 0 HG12 ILE A 11 12.708 7.058 -10.422 1.00 54.42 H new ATOM 0 HG13 ILE A 11 13.416 7.339 -8.844 1.00 54.42 H new ATOM 0 HG21 ILE A 11 12.083 7.106 -6.797 1.00 70.10 H new ATOM 0 HG22 ILE A 11 10.406 6.514 -6.870 1.00 70.10 H new ATOM 0 HG23 ILE A 11 11.758 5.396 -7.168 1.00 70.10 H new ATOM 0 HD11 ILE A 11 14.327 5.312 -9.864 1.00 22.23 H new ATOM 0 HD12 ILE A 11 13.410 4.913 -8.393 1.00 22.23 H new ATOM 0 HD13 ILE A 11 12.690 4.627 -9.995 1.00 22.23 H new ATOM 155 N ILE A 12 9.194 4.425 -7.911 1.00 22.44 N ATOM 156 CA ILE A 12 8.947 3.251 -7.083 1.00 32.24 C ATOM 157 C ILE A 12 8.112 2.217 -7.830 1.00 61.33 C ATOM 158 O ILE A 12 6.892 2.341 -7.927 1.00 20.05 O ATOM 159 CB ILE A 12 8.226 3.627 -5.774 1.00 65.42 C ATOM 160 CG1 ILE A 12 8.924 4.812 -5.104 1.00 45.15 C ATOM 161 CG2 ILE A 12 8.180 2.432 -4.833 1.00 72.13 C ATOM 162 CD1 ILE A 12 8.282 5.234 -3.802 1.00 0.33 C ATOM 0 H ILE A 12 8.488 5.157 -7.828 1.00 22.44 H new ATOM 0 HA ILE A 12 9.921 2.824 -6.843 1.00 32.24 H new ATOM 0 HB ILE A 12 7.203 3.919 -6.011 1.00 65.42 H new ATOM 0 HG12 ILE A 12 9.966 4.552 -4.918 1.00 45.15 H new ATOM 0 HG13 ILE A 12 8.924 5.659 -5.791 1.00 45.15 H new ATOM 0 HG21 ILE A 12 7.668 2.713 -3.913 1.00 72.13 H new ATOM 0 HG22 ILE A 12 7.643 1.613 -5.311 1.00 72.13 H new ATOM 0 HG23 ILE A 12 9.196 2.113 -4.600 1.00 72.13 H new ATOM 0 HD11 ILE A 12 8.829 6.079 -3.384 1.00 0.33 H new ATOM 0 HD12 ILE A 12 7.248 5.526 -3.984 1.00 0.33 H new ATOM 0 HD13 ILE A 12 8.306 4.402 -3.098 1.00 0.33 H new ATOM 174 N ASN A 13 8.779 1.195 -8.357 1.00 20.30 N ATOM 175 CA ASN A 13 8.098 0.137 -9.095 1.00 45.14 C ATOM 176 C ASN A 13 7.618 -0.962 -8.153 1.00 13.12 C ATOM 177 O ASN A 13 7.168 -2.019 -8.595 1.00 4.22 O ATOM 178 CB ASN A 13 9.031 -0.455 -10.154 1.00 73.32 C ATOM 179 CG ASN A 13 9.374 0.541 -11.245 1.00 31.21 C ATOM 180 OD1 ASN A 13 8.905 0.424 -12.377 1.00 51.52 O ATOM 181 ND2 ASN A 13 10.197 1.527 -10.908 1.00 14.14 N ATOM 0 H ASN A 13 9.790 1.077 -8.287 1.00 20.30 H new ATOM 0 HA ASN A 13 7.229 0.573 -9.588 1.00 45.14 H new ATOM 0 HB2 ASN A 13 9.949 -0.796 -9.676 1.00 73.32 H new ATOM 0 HB3 ASN A 13 8.560 -1.331 -10.600 1.00 73.32 H new ATOM 0 HD21 ASN A 13 10.465 2.227 -11.600 1.00 14.14 H new ATOM 0 HD22 ASN A 13 10.562 1.584 -9.957 1.00 14.14 H new ATOM 188 N GLN A 14 7.716 -0.703 -6.853 1.00 35.53 N ATOM 189 CA GLN A 14 7.291 -1.671 -5.848 1.00 14.00 C ATOM 190 C GLN A 14 5.779 -1.626 -5.654 1.00 75.34 C ATOM 191 O GLN A 14 5.288 -1.188 -4.614 1.00 12.33 O ATOM 192 CB GLN A 14 7.995 -1.399 -4.518 1.00 22.23 C ATOM 193 CG GLN A 14 9.474 -1.752 -4.529 1.00 52.12 C ATOM 194 CD GLN A 14 10.347 -0.594 -4.971 1.00 14.32 C ATOM 195 OE1 GLN A 14 10.597 0.338 -4.205 1.00 34.51 O ATOM 196 NE2 GLN A 14 10.816 -0.645 -6.212 1.00 21.42 N ATOM 0 H GLN A 14 8.085 0.168 -6.471 1.00 35.53 H new ATOM 0 HA GLN A 14 7.565 -2.666 -6.200 1.00 14.00 H new ATOM 0 HB2 GLN A 14 7.884 -0.344 -4.267 1.00 22.23 H new ATOM 0 HB3 GLN A 14 7.500 -1.968 -3.731 1.00 22.23 H new ATOM 0 HG2 GLN A 14 9.775 -2.069 -3.531 1.00 52.12 H new ATOM 0 HG3 GLN A 14 9.636 -2.599 -5.195 1.00 52.12 H new ATOM 0 HE21 GLN A 14 10.584 -1.436 -6.813 1.00 21.42 H new ATOM 0 HE22 GLN A 14 11.408 0.107 -6.565 1.00 21.42 H new ATOM 205 N CYS A 15 5.044 -2.083 -6.663 1.00 42.45 N ATOM 206 CA CYS A 15 3.587 -2.094 -6.606 1.00 25.53 C ATOM 207 C CYS A 15 3.066 -3.500 -6.320 1.00 52.22 C ATOM 208 O CYS A 15 3.064 -4.364 -7.198 1.00 3.34 O ATOM 209 CB CYS A 15 3.000 -1.578 -7.920 1.00 51.25 C ATOM 210 SG CYS A 15 1.322 -0.885 -7.764 1.00 23.13 S ATOM 0 H CYS A 15 5.434 -2.451 -7.531 1.00 42.45 H new ATOM 0 HA CYS A 15 3.274 -1.437 -5.795 1.00 25.53 H new ATOM 0 HB2 CYS A 15 3.662 -0.812 -8.325 1.00 51.25 H new ATOM 0 HB3 CYS A 15 2.979 -2.395 -8.641 1.00 51.25 H new ATOM 215 N CYS A 16 2.623 -3.721 -5.087 1.00 62.30 N ATOM 216 CA CYS A 16 2.099 -5.021 -4.684 1.00 51.50 C ATOM 217 C CYS A 16 0.966 -5.460 -5.607 1.00 60.11 C ATOM 218 O CYS A 16 1.084 -6.456 -6.321 1.00 21.20 O ATOM 219 CB CYS A 16 1.602 -4.967 -3.238 1.00 74.11 C ATOM 220 SG CYS A 16 2.824 -4.317 -2.055 1.00 5.41 S ATOM 0 H CYS A 16 2.616 -3.017 -4.349 1.00 62.30 H new ATOM 0 HA CYS A 16 2.906 -5.750 -4.757 1.00 51.50 H new ATOM 0 HB2 CYS A 16 0.706 -4.347 -3.196 1.00 74.11 H new ATOM 0 HB3 CYS A 16 1.310 -5.970 -2.928 1.00 74.11 H new ATOM 225 N ASP A 17 -0.130 -4.710 -5.587 1.00 73.22 N ATOM 226 CA ASP A 17 -1.284 -5.021 -6.423 1.00 14.21 C ATOM 227 C ASP A 17 -1.788 -3.772 -7.140 1.00 62.00 C ATOM 228 O ASP A 17 -1.486 -2.642 -6.756 1.00 15.21 O ATOM 229 CB ASP A 17 -2.406 -5.625 -5.577 1.00 21.24 C ATOM 230 CG ASP A 17 -2.349 -5.172 -4.131 1.00 41.21 C ATOM 231 OD1 ASP A 17 -2.176 -3.958 -3.897 1.00 0.31 O ATOM 232 OD2 ASP A 17 -2.476 -6.031 -3.234 1.00 34.42 O ATOM 0 H ASP A 17 -0.244 -3.883 -5.001 1.00 73.22 H new ATOM 0 HA ASP A 17 -0.973 -5.748 -7.173 1.00 14.21 H new ATOM 0 HB2 ASP A 17 -3.369 -5.347 -6.004 1.00 21.24 H new ATOM 0 HB3 ASP A 17 -2.342 -6.712 -5.617 1.00 21.24 H new ATOM 237 N PRO A 18 -2.573 -3.978 -8.208 1.00 23.40 N ATOM 238 CA PRO A 18 -2.938 -5.319 -8.675 1.00 23.22 C ATOM 239 C PRO A 18 -1.753 -6.065 -9.279 1.00 22.32 C ATOM 240 O PRO A 18 -1.486 -7.214 -8.926 1.00 3.00 O ATOM 241 CB PRO A 18 -3.999 -5.046 -9.744 1.00 3.02 C ATOM 242 CG PRO A 18 -3.702 -3.669 -10.229 1.00 64.22 C ATOM 243 CD PRO A 18 -3.164 -2.919 -9.042 1.00 43.23 C ATOM 0 HA PRO A 18 -3.288 -5.953 -7.860 1.00 23.22 H new ATOM 0 HB2 PRO A 18 -3.941 -5.772 -10.555 1.00 3.02 H new ATOM 0 HB3 PRO A 18 -5.005 -5.111 -9.329 1.00 3.02 H new ATOM 0 HG2 PRO A 18 -2.974 -3.689 -11.040 1.00 64.22 H new ATOM 0 HG3 PRO A 18 -4.600 -3.190 -10.619 1.00 64.22 H new ATOM 0 HD2 PRO A 18 -2.421 -2.179 -9.338 1.00 43.23 H new ATOM 0 HD3 PRO A 18 -3.953 -2.385 -8.513 1.00 43.23 H new ATOM 251 N TRP A 19 -1.046 -5.405 -10.189 1.00 73.33 N ATOM 252 CA TRP A 19 0.111 -6.007 -10.842 1.00 20.12 C ATOM 253 C TRP A 19 1.328 -5.094 -10.742 1.00 21.24 C ATOM 254 O TRP A 19 2.085 -5.156 -9.771 1.00 54.24 O ATOM 255 CB TRP A 19 -0.201 -6.302 -12.310 1.00 14.22 C ATOM 256 CG TRP A 19 -1.232 -7.374 -12.494 1.00 54.01 C ATOM 257 CD1 TRP A 19 -2.572 -7.198 -12.691 1.00 12.52 C ATOM 258 CD2 TRP A 19 -1.007 -8.788 -12.497 1.00 12.13 C ATOM 259 NE1 TRP A 19 -3.194 -8.417 -12.816 1.00 4.35 N ATOM 260 CE2 TRP A 19 -2.255 -9.408 -12.701 1.00 74.10 C ATOM 261 CE3 TRP A 19 0.127 -9.590 -12.348 1.00 62.34 C ATOM 262 CZ2 TRP A 19 -2.398 -10.792 -12.759 1.00 50.20 C ATOM 263 CZ3 TRP A 19 -0.016 -10.963 -12.406 1.00 31.51 C ATOM 264 CH2 TRP A 19 -1.271 -11.553 -12.611 1.00 24.14 C ATOM 0 H TRP A 19 -1.253 -4.453 -10.492 1.00 73.33 H new ATOM 0 HA TRP A 19 0.339 -6.943 -10.332 1.00 20.12 H new ATOM 0 HB2 TRP A 19 -0.548 -5.388 -12.791 1.00 14.22 H new ATOM 0 HB3 TRP A 19 0.717 -6.600 -12.816 1.00 14.22 H new ATOM 0 HD1 TRP A 19 -3.070 -6.241 -12.741 1.00 12.52 H new ATOM 0 HE1 TRP A 19 -4.192 -8.561 -12.969 1.00 4.35 H new ATOM 0 HE3 TRP A 19 1.098 -9.145 -12.190 1.00 62.34 H new ATOM 0 HZ2 TRP A 19 -3.364 -11.248 -12.915 1.00 50.20 H new ATOM 0 HZ3 TRP A 19 0.854 -11.593 -12.291 1.00 31.51 H new ATOM 0 HH2 TRP A 19 -1.350 -12.629 -12.653 1.00 24.14 H new ATOM 275 N LEU A 20 1.512 -4.248 -11.749 1.00 11.22 N ATOM 276 CA LEU A 20 2.638 -3.321 -11.774 1.00 23.14 C ATOM 277 C LEU A 20 2.170 -1.904 -12.088 1.00 4.31 C ATOM 278 O LEU A 20 1.080 -1.703 -12.623 1.00 52.32 O ATOM 279 CB LEU A 20 3.671 -3.771 -12.808 1.00 43.43 C ATOM 280 CG LEU A 20 3.113 -4.403 -14.083 1.00 72.53 C ATOM 281 CD1 LEU A 20 2.231 -3.413 -14.829 1.00 24.42 C ATOM 282 CD2 LEU A 20 4.244 -4.891 -14.977 1.00 2.04 C ATOM 0 H LEU A 20 0.896 -4.185 -12.559 1.00 11.22 H new ATOM 0 HA LEU A 20 3.099 -3.320 -10.786 1.00 23.14 H new ATOM 0 HB2 LEU A 20 4.275 -2.908 -13.088 1.00 43.43 H new ATOM 0 HB3 LEU A 20 4.341 -4.488 -12.334 1.00 43.43 H new ATOM 0 HG LEU A 20 2.503 -5.261 -13.802 1.00 72.53 H new ATOM 0 HD11 LEU A 20 1.843 -3.881 -15.734 1.00 24.42 H new ATOM 0 HD12 LEU A 20 1.400 -3.113 -14.191 1.00 24.42 H new ATOM 0 HD13 LEU A 20 2.817 -2.534 -15.098 1.00 24.42 H new ATOM 0 HD21 LEU A 20 3.827 -5.338 -15.880 1.00 2.04 H new ATOM 0 HD22 LEU A 20 4.881 -4.050 -15.249 1.00 2.04 H new ATOM 0 HD23 LEU A 20 4.835 -5.635 -14.443 1.00 2.04 H new ATOM 294 N CYS A 21 3.003 -0.924 -11.754 1.00 1.42 N ATOM 295 CA CYS A 21 2.677 0.476 -12.001 1.00 72.54 C ATOM 296 C CYS A 21 3.168 0.913 -13.378 1.00 40.23 C ATOM 297 O CYS A 21 4.365 0.870 -13.666 1.00 73.22 O ATOM 298 CB CYS A 21 3.296 1.364 -10.921 1.00 14.33 C ATOM 299 SG CYS A 21 3.427 3.120 -11.388 1.00 4.23 S ATOM 0 H CYS A 21 3.910 -1.074 -11.311 1.00 1.42 H new ATOM 0 HA CYS A 21 1.593 0.582 -11.970 1.00 72.54 H new ATOM 0 HB2 CYS A 21 2.698 1.284 -10.013 1.00 14.33 H new ATOM 0 HB3 CYS A 21 4.291 0.987 -10.682 1.00 14.33 H new ATOM 304 N THR A 22 2.236 1.335 -14.227 1.00 14.54 N ATOM 305 CA THR A 22 2.572 1.780 -15.573 1.00 42.31 C ATOM 306 C THR A 22 1.733 2.986 -15.980 1.00 11.03 C ATOM 307 O THR A 22 0.534 3.057 -15.711 1.00 14.24 O ATOM 308 CB THR A 22 2.367 0.655 -16.604 1.00 72.34 C ATOM 309 OG1 THR A 22 3.589 -0.068 -16.791 1.00 12.02 O ATOM 310 CG2 THR A 22 1.898 1.220 -17.936 1.00 52.34 C ATOM 0 H THR A 22 1.241 1.378 -14.005 1.00 14.54 H new ATOM 0 HA THR A 22 3.625 2.062 -15.558 1.00 42.31 H new ATOM 0 HB THR A 22 1.601 -0.020 -16.223 1.00 72.34 H new ATOM 0 HG1 THR A 22 3.449 -0.783 -17.447 1.00 12.02 H new ATOM 0 HG21 THR A 22 1.760 0.406 -18.648 1.00 52.34 H new ATOM 0 HG22 THR A 22 0.952 1.744 -17.796 1.00 52.34 H new ATOM 0 HG23 THR A 22 2.645 1.915 -18.320 1.00 52.34 H new ATOM 318 N PRO A 23 2.375 3.958 -16.645 1.00 22.05 N ATOM 319 CA PRO A 23 3.803 3.885 -16.970 1.00 34.50 C ATOM 320 C PRO A 23 4.686 4.011 -15.734 1.00 3.52 C ATOM 321 O PRO A 23 4.225 4.350 -14.644 1.00 2.04 O ATOM 322 CB PRO A 23 4.015 5.078 -17.904 1.00 43.32 C ATOM 323 CG PRO A 23 2.937 6.040 -17.541 1.00 41.22 C ATOM 324 CD PRO A 23 1.757 5.204 -17.129 1.00 64.32 C ATOM 0 HA PRO A 23 4.072 2.926 -17.414 1.00 34.50 H new ATOM 0 HB2 PRO A 23 5.002 5.519 -17.765 1.00 43.32 H new ATOM 0 HB3 PRO A 23 3.943 4.779 -18.950 1.00 43.32 H new ATOM 0 HG2 PRO A 23 3.255 6.694 -16.729 1.00 41.22 H new ATOM 0 HG3 PRO A 23 2.685 6.681 -18.386 1.00 41.22 H new ATOM 0 HD2 PRO A 23 1.172 5.692 -16.349 1.00 64.32 H new ATOM 0 HD3 PRO A 23 1.083 5.020 -17.966 1.00 64.32 H new ATOM 332 N PRO A 24 5.988 3.734 -15.905 1.00 15.44 N ATOM 333 CA PRO A 24 6.963 3.812 -14.813 1.00 62.13 C ATOM 334 C PRO A 24 7.226 5.248 -14.372 1.00 23.53 C ATOM 335 O PRO A 24 7.903 5.485 -13.371 1.00 21.42 O ATOM 336 CB PRO A 24 8.227 3.200 -15.423 1.00 51.02 C ATOM 337 CG PRO A 24 8.080 3.412 -16.891 1.00 3.15 C ATOM 338 CD PRO A 24 6.607 3.325 -17.176 1.00 74.33 C ATOM 0 HA PRO A 24 6.614 3.299 -13.917 1.00 62.13 H new ATOM 0 HB2 PRO A 24 9.126 3.685 -15.041 1.00 51.02 H new ATOM 0 HB3 PRO A 24 8.310 2.140 -15.182 1.00 51.02 H new ATOM 0 HG2 PRO A 24 8.478 4.383 -17.187 1.00 3.15 H new ATOM 0 HG3 PRO A 24 8.631 2.657 -17.452 1.00 3.15 H new ATOM 0 HD2 PRO A 24 6.317 3.984 -17.994 1.00 74.33 H new ATOM 0 HD3 PRO A 24 6.312 2.315 -17.460 1.00 74.33 H new ATOM 346 N ILE A 25 6.687 6.201 -15.124 1.00 1.13 N ATOM 347 CA ILE A 25 6.863 7.613 -14.808 1.00 12.21 C ATOM 348 C ILE A 25 5.534 8.263 -14.436 1.00 62.11 C ATOM 349 O ILE A 25 4.908 8.932 -15.258 1.00 51.51 O ATOM 350 CB ILE A 25 7.484 8.381 -15.989 1.00 41.24 C ATOM 351 CG1 ILE A 25 8.814 7.745 -16.397 1.00 25.42 C ATOM 352 CG2 ILE A 25 7.681 9.845 -15.625 1.00 11.12 C ATOM 353 CD1 ILE A 25 9.359 8.269 -17.707 1.00 23.01 C ATOM 0 H ILE A 25 6.125 6.021 -15.956 1.00 1.13 H new ATOM 0 HA ILE A 25 7.541 7.663 -13.956 1.00 12.21 H new ATOM 0 HB ILE A 25 6.801 8.326 -16.837 1.00 41.24 H new ATOM 0 HG12 ILE A 25 9.548 7.922 -15.611 1.00 25.42 H new ATOM 0 HG13 ILE A 25 8.683 6.666 -16.473 1.00 25.42 H new ATOM 0 HG21 ILE A 25 8.121 10.374 -16.470 1.00 11.12 H new ATOM 0 HG22 ILE A 25 6.718 10.292 -15.379 1.00 11.12 H new ATOM 0 HG23 ILE A 25 8.346 9.920 -14.765 1.00 11.12 H new ATOM 0 HD11 ILE A 25 10.303 7.773 -17.932 1.00 23.01 H new ATOM 0 HD12 ILE A 25 8.644 8.068 -18.505 1.00 23.01 H new ATOM 0 HD13 ILE A 25 9.523 9.344 -17.629 1.00 23.01 H new ATOM 365 N ILE A 26 5.111 8.062 -13.193 1.00 22.13 N ATOM 366 CA ILE A 26 3.858 8.631 -12.711 1.00 65.33 C ATOM 367 C ILE A 26 2.673 8.113 -13.519 1.00 43.44 C ATOM 368 O ILE A 26 2.417 8.575 -14.631 1.00 3.14 O ATOM 369 CB ILE A 26 3.877 10.169 -12.776 1.00 42.41 C ATOM 370 CG1 ILE A 26 5.038 10.722 -11.947 1.00 1.50 C ATOM 371 CG2 ILE A 26 2.553 10.736 -12.287 1.00 53.22 C ATOM 372 CD1 ILE A 26 6.340 10.809 -12.712 1.00 51.15 C ATOM 0 H ILE A 26 5.617 7.509 -12.501 1.00 22.13 H new ATOM 0 HA ILE A 26 3.749 8.321 -11.672 1.00 65.33 H new ATOM 0 HB ILE A 26 4.019 10.472 -13.813 1.00 42.41 H new ATOM 0 HG12 ILE A 26 4.773 11.715 -11.583 1.00 1.50 H new ATOM 0 HG13 ILE A 26 5.182 10.089 -11.071 1.00 1.50 H new ATOM 0 HG21 ILE A 26 2.582 11.824 -12.339 1.00 53.22 H new ATOM 0 HG22 ILE A 26 1.744 10.364 -12.915 1.00 53.22 H new ATOM 0 HG23 ILE A 26 2.383 10.426 -11.256 1.00 53.22 H new ATOM 0 HD11 ILE A 26 7.118 11.209 -12.062 1.00 51.15 H new ATOM 0 HD12 ILE A 26 6.629 9.815 -13.053 1.00 51.15 H new ATOM 0 HD13 ILE A 26 6.213 11.466 -13.573 1.00 51.15 H new ATOM 384 N GLY A 27 1.951 7.152 -12.952 1.00 23.22 N ATOM 385 CA GLY A 27 0.800 6.588 -13.633 1.00 3.43 C ATOM 386 C GLY A 27 -0.154 5.895 -12.681 1.00 72.10 C ATOM 387 O GLY A 27 -0.324 6.323 -11.539 1.00 71.22 O ATOM 0 H GLY A 27 2.142 6.754 -12.033 1.00 23.22 H new ATOM 0 HA2 GLY A 27 0.270 7.380 -14.161 1.00 3.43 H new ATOM 0 HA3 GLY A 27 1.140 5.876 -14.385 1.00 3.43 H new ATOM 391 N PHE A 28 -0.781 4.822 -13.152 1.00 23.54 N ATOM 392 CA PHE A 28 -1.726 4.069 -12.335 1.00 63.41 C ATOM 393 C PHE A 28 -1.408 2.577 -12.372 1.00 23.35 C ATOM 394 O PHE A 28 -1.092 2.023 -13.425 1.00 73.12 O ATOM 395 CB PHE A 28 -3.156 4.309 -12.821 1.00 75.31 C ATOM 396 CG PHE A 28 -3.599 5.739 -12.700 1.00 23.02 C ATOM 397 CD1 PHE A 28 -4.053 6.237 -11.489 1.00 44.32 C ATOM 398 CD2 PHE A 28 -3.560 6.585 -13.796 1.00 51.32 C ATOM 399 CE1 PHE A 28 -4.461 7.553 -11.375 1.00 61.23 C ATOM 400 CE2 PHE A 28 -3.967 7.902 -13.688 1.00 64.11 C ATOM 401 CZ PHE A 28 -4.417 8.386 -12.476 1.00 3.43 C ATOM 0 H PHE A 28 -0.652 4.454 -14.095 1.00 23.54 H new ATOM 0 HA PHE A 28 -1.636 4.416 -11.306 1.00 63.41 H new ATOM 0 HB2 PHE A 28 -3.233 4.000 -13.863 1.00 75.31 H new ATOM 0 HB3 PHE A 28 -3.836 3.677 -12.250 1.00 75.31 H new ATOM 0 HD1 PHE A 28 -4.088 5.590 -10.625 1.00 44.32 H new ATOM 0 HD2 PHE A 28 -3.208 6.212 -14.746 1.00 51.32 H new ATOM 0 HE1 PHE A 28 -4.814 7.929 -10.426 1.00 61.23 H new ATOM 0 HE2 PHE A 28 -3.933 8.551 -14.551 1.00 64.11 H new ATOM 0 HZ PHE A 28 -4.734 9.415 -12.389 1.00 3.43 H new ATOM 411 N CYS A 29 -1.492 1.931 -11.213 1.00 54.40 N ATOM 412 CA CYS A 29 -1.213 0.504 -11.110 1.00 13.21 C ATOM 413 C CYS A 29 -2.386 -0.319 -11.636 1.00 0.25 C ATOM 414 O CYS A 29 -3.534 -0.106 -11.243 1.00 2.14 O ATOM 415 CB CYS A 29 -0.920 0.124 -9.657 1.00 41.32 C ATOM 416 SG CYS A 29 0.324 -1.193 -9.470 1.00 5.11 S ATOM 0 H CYS A 29 -1.751 2.374 -10.332 1.00 54.40 H new ATOM 0 HA CYS A 29 -0.336 0.286 -11.720 1.00 13.21 H new ATOM 0 HB2 CYS A 29 -0.578 1.010 -9.123 1.00 41.32 H new ATOM 0 HB3 CYS A 29 -1.847 -0.197 -9.182 1.00 41.32 H new ATOM 421 N LEU A 30 -2.089 -1.259 -12.526 1.00 34.24 N ATOM 422 CA LEU A 30 -3.118 -2.115 -13.106 1.00 33.44 C ATOM 423 C LEU A 30 -2.551 -3.486 -13.459 1.00 25.44 C ATOM 424 O LEU A 30 -1.460 -3.592 -14.019 1.00 62.40 O ATOM 425 CB LEU A 30 -3.711 -1.460 -14.354 1.00 12.41 C ATOM 426 CG LEU A 30 -2.897 -1.606 -15.640 1.00 51.00 C ATOM 427 CD1 LEU A 30 -3.673 -1.060 -16.828 1.00 54.22 C ATOM 428 CD2 LEU A 30 -1.556 -0.899 -15.506 1.00 14.21 C ATOM 0 H LEU A 30 -1.145 -1.448 -12.862 1.00 34.24 H new ATOM 0 HA LEU A 30 -3.905 -2.248 -12.364 1.00 33.44 H new ATOM 0 HB2 LEU A 30 -4.702 -1.881 -14.525 1.00 12.41 H new ATOM 0 HB3 LEU A 30 -3.847 -0.397 -14.152 1.00 12.41 H new ATOM 0 HG LEU A 30 -2.711 -2.666 -15.810 1.00 51.00 H new ATOM 0 HD11 LEU A 30 -3.078 -1.173 -17.734 1.00 54.22 H new ATOM 0 HD12 LEU A 30 -4.607 -1.611 -16.937 1.00 54.22 H new ATOM 0 HD13 LEU A 30 -3.891 -0.004 -16.666 1.00 54.22 H new ATOM 0 HD21 LEU A 30 -0.990 -1.014 -16.431 1.00 14.21 H new ATOM 0 HD22 LEU A 30 -1.721 0.161 -15.311 1.00 14.21 H new ATOM 0 HD23 LEU A 30 -0.995 -1.337 -14.681 1.00 14.21 H new