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+ -150:sc= 0.518 (180deg=0.111) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.0042) USER MOD Single : A 14 GLN : amide:sc= -0.402 X(o=-0.4,f=-0.25) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0672 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.368 -0.131 0.025 1.00 63.23 N ATOM 2 CA CYS A 1 2.136 -0.120 -1.215 1.00 13.42 C ATOM 3 C CYS A 1 1.235 0.183 -2.409 1.00 62.42 C ATOM 4 O CYS A 1 0.974 -0.689 -3.239 1.00 22.22 O ATOM 5 CB CYS A 1 2.837 -1.464 -1.418 1.00 34.31 C ATOM 6 SG CYS A 1 1.764 -2.911 -1.143 1.00 0.12 S ATOM 0 H1 CYS A 1 1.977 0.168 0.813 1.00 63.23 H new ATOM 0 H2 CYS A 1 0.564 0.523 -0.059 1.00 63.23 H new ATOM 0 H3 CYS A 1 1.014 -1.092 0.206 1.00 63.23 H new ATOM 0 HA CYS A 1 2.888 0.665 -1.141 1.00 13.42 H new ATOM 0 HB2 CYS A 1 3.232 -1.506 -2.433 1.00 34.31 H new ATOM 0 HB3 CYS A 1 3.689 -1.523 -0.741 1.00 34.31 H new ATOM 11 N ILE A 2 0.764 1.422 -2.489 1.00 44.52 N ATOM 12 CA ILE A 2 -0.105 1.840 -3.582 1.00 72.21 C ATOM 13 C ILE A 2 -1.423 1.073 -3.560 1.00 21.23 C ATOM 14 O ILE A 2 -1.460 -0.126 -3.833 1.00 65.45 O ATOM 15 CB ILE A 2 0.572 1.635 -4.950 1.00 60.20 C ATOM 16 CG1 ILE A 2 1.918 2.362 -4.991 1.00 73.25 C ATOM 17 CG2 ILE A 2 -0.335 2.124 -6.069 1.00 13.31 C ATOM 18 CD1 ILE A 2 1.809 3.850 -4.741 1.00 33.43 C ATOM 0 H ILE A 2 0.969 2.155 -1.810 1.00 44.52 H new ATOM 0 HA ILE A 2 -0.303 2.902 -3.439 1.00 72.21 H new ATOM 0 HB ILE A 2 0.751 0.570 -5.094 1.00 60.20 H new ATOM 0 HG12 ILE A 2 2.581 1.924 -4.245 1.00 73.25 H new ATOM 0 HG13 ILE A 2 2.381 2.198 -5.964 1.00 73.25 H new ATOM 0 HG21 ILE A 2 0.158 1.972 -7.029 1.00 13.31 H new ATOM 0 HG22 ILE A 2 -1.271 1.566 -6.049 1.00 13.31 H new ATOM 0 HG23 ILE A 2 -0.543 3.185 -5.932 1.00 13.31 H new ATOM 0 HD11 ILE A 2 2.801 4.300 -4.785 1.00 33.43 H new ATOM 0 HD12 ILE A 2 1.172 4.301 -5.502 1.00 33.43 H new ATOM 0 HD13 ILE A 2 1.376 4.023 -3.756 1.00 33.43 H new ATOM 30 N ALA A 3 -2.504 1.774 -3.233 1.00 62.24 N ATOM 31 CA ALA A 3 -3.825 1.160 -3.179 1.00 62.02 C ATOM 32 C ALA A 3 -4.215 0.577 -4.533 1.00 71.30 C ATOM 33 O ALA A 3 -3.650 0.943 -5.564 1.00 54.12 O ATOM 34 CB ALA A 3 -4.861 2.176 -2.722 1.00 4.33 C ATOM 0 H ALA A 3 -2.491 2.767 -3.002 1.00 62.24 H new ATOM 0 HA ALA A 3 -3.790 0.344 -2.458 1.00 62.02 H new ATOM 0 HB1 ALA A 3 -5.843 1.704 -2.686 1.00 4.33 H new ATOM 0 HB2 ALA A 3 -4.598 2.542 -1.730 1.00 4.33 H new ATOM 0 HB3 ALA A 3 -4.885 3.011 -3.422 1.00 4.33 H new ATOM 40 N HIS A 4 -5.184 -0.334 -4.523 1.00 43.40 N ATOM 41 CA HIS A 4 -5.649 -0.968 -5.751 1.00 53.01 C ATOM 42 C HIS A 4 -5.981 0.078 -6.811 1.00 14.22 C ATOM 43 O HIS A 4 -6.839 0.937 -6.602 1.00 60.23 O ATOM 44 CB HIS A 4 -6.878 -1.833 -5.469 1.00 71.11 C ATOM 45 CG HIS A 4 -6.567 -3.293 -5.346 1.00 13.02 C ATOM 46 ND1 HIS A 4 -5.981 -3.846 -4.227 1.00 0.32 N ATOM 47 CD2 HIS A 4 -6.766 -4.316 -6.209 1.00 33.51 C ATOM 48 CE1 HIS A 4 -5.831 -5.146 -4.408 1.00 12.34 C ATOM 49 NE2 HIS A 4 -6.300 -5.457 -5.602 1.00 73.05 N ATOM 0 H HIS A 4 -5.662 -0.649 -3.679 1.00 43.40 H new ATOM 0 HA HIS A 4 -4.847 -1.601 -6.130 1.00 53.01 H new ATOM 0 HB2 HIS A 4 -7.349 -1.491 -4.547 1.00 71.11 H new ATOM 0 HB3 HIS A 4 -7.604 -1.691 -6.270 1.00 71.11 H new ATOM 0 HD2 HIS A 4 -7.209 -4.248 -7.192 1.00 33.51 H new ATOM 0 HE1 HIS A 4 -5.398 -5.837 -3.700 1.00 12.34 H new ATOM 0 HE2 HIS A 4 -6.314 -6.393 -6.008 1.00 73.05 H new ATOM 57 N TYR A 5 -5.297 0.001 -7.946 1.00 61.35 N ATOM 58 CA TYR A 5 -5.517 0.943 -9.037 1.00 60.24 C ATOM 59 C TYR A 5 -5.214 2.371 -8.594 1.00 24.43 C ATOM 60 O TYR A 5 -5.876 3.318 -9.016 1.00 25.15 O ATOM 61 CB TYR A 5 -6.959 0.848 -9.538 1.00 32.01 C ATOM 62 CG TYR A 5 -7.484 -0.568 -9.607 1.00 72.34 C ATOM 63 CD1 TYR A 5 -6.683 -1.605 -10.069 1.00 64.10 C ATOM 64 CD2 TYR A 5 -8.782 -0.870 -9.213 1.00 3.55 C ATOM 65 CE1 TYR A 5 -7.158 -2.901 -10.135 1.00 40.40 C ATOM 66 CE2 TYR A 5 -9.265 -2.162 -9.274 1.00 30.24 C ATOM 67 CZ TYR A 5 -8.450 -3.174 -9.736 1.00 24.13 C ATOM 68 OH TYR A 5 -8.928 -4.463 -9.799 1.00 42.25 O ATOM 0 H TYR A 5 -4.585 -0.704 -8.135 1.00 61.35 H new ATOM 0 HA TYR A 5 -4.839 0.683 -9.850 1.00 60.24 H new ATOM 0 HB2 TYR A 5 -7.602 1.433 -8.881 1.00 32.01 H new ATOM 0 HB3 TYR A 5 -7.021 1.298 -10.529 1.00 32.01 H new ATOM 0 HD1 TYR A 5 -5.671 -1.394 -10.382 1.00 64.10 H new ATOM 0 HD2 TYR A 5 -9.424 -0.080 -8.853 1.00 3.55 H new ATOM 0 HE1 TYR A 5 -6.522 -3.695 -10.497 1.00 40.40 H new ATOM 0 HE2 TYR A 5 -10.276 -2.379 -8.962 1.00 30.24 H new ATOM 0 HH TYR A 5 -9.855 -4.484 -9.481 1.00 42.25 H new ATOM 78 N GLY A 6 -4.206 2.516 -7.739 1.00 4.32 N ATOM 79 CA GLY A 6 -3.830 3.831 -7.251 1.00 73.35 C ATOM 80 C GLY A 6 -2.681 4.433 -8.035 1.00 10.11 C ATOM 81 O GLY A 6 -2.002 3.737 -8.790 1.00 3.11 O ATOM 0 H GLY A 6 -3.643 1.747 -7.376 1.00 4.32 H new ATOM 0 HA2 GLY A 6 -4.692 4.496 -7.307 1.00 73.35 H new ATOM 0 HA3 GLY A 6 -3.550 3.759 -6.200 1.00 73.35 H new ATOM 85 N LYS A 7 -2.463 5.732 -7.858 1.00 24.35 N ATOM 86 CA LYS A 7 -1.388 6.429 -8.554 1.00 0.44 C ATOM 87 C LYS A 7 -0.025 6.000 -8.020 1.00 31.21 C ATOM 88 O LYS A 7 0.103 5.604 -6.861 1.00 15.22 O ATOM 89 CB LYS A 7 -1.553 7.943 -8.402 1.00 2.21 C ATOM 90 CG LYS A 7 -1.664 8.679 -9.726 1.00 62.33 C ATOM 91 CD LYS A 7 -0.384 9.428 -10.057 1.00 61.21 C ATOM 92 CE LYS A 7 -0.133 10.562 -9.076 1.00 3.53 C ATOM 93 NZ LYS A 7 0.769 11.600 -9.647 1.00 45.40 N ATOM 0 H LYS A 7 -3.017 6.323 -7.238 1.00 24.35 H new ATOM 0 HA LYS A 7 -1.443 6.167 -9.611 1.00 0.44 H new ATOM 0 HB2 LYS A 7 -2.444 8.145 -7.808 1.00 2.21 H new ATOM 0 HB3 LYS A 7 -0.703 8.339 -7.846 1.00 2.21 H new ATOM 0 HG2 LYS A 7 -1.886 7.967 -10.521 1.00 62.33 H new ATOM 0 HG3 LYS A 7 -2.497 9.381 -9.684 1.00 62.33 H new ATOM 0 HD2 LYS A 7 0.458 8.737 -10.039 1.00 61.21 H new ATOM 0 HD3 LYS A 7 -0.446 9.828 -11.069 1.00 61.21 H new ATOM 0 HE2 LYS A 7 -1.083 11.019 -8.799 1.00 3.53 H new ATOM 0 HE3 LYS A 7 0.307 10.161 -8.163 1.00 3.53 H new ATOM 0 HZ1 LYS A 7 0.915 12.356 -8.948 1.00 45.40 H new ATOM 0 HZ2 LYS A 7 1.684 11.170 -9.888 1.00 45.40 H new ATOM 0 HZ3 LYS A 7 0.338 12.001 -10.504 1.00 45.40 H new ATOM 107 N CYS A 8 0.991 6.081 -8.872 1.00 4.41 N ATOM 108 CA CYS A 8 2.345 5.702 -8.486 1.00 42.33 C ATOM 109 C CYS A 8 3.292 6.895 -8.582 1.00 42.02 C ATOM 110 O CYS A 8 3.101 7.788 -9.408 1.00 14.25 O ATOM 111 CB CYS A 8 2.851 4.563 -9.374 1.00 13.21 C ATOM 112 SG CYS A 8 3.308 3.055 -8.460 1.00 1.31 S ATOM 0 H CYS A 8 0.902 6.406 -9.835 1.00 4.41 H new ATOM 0 HA CYS A 8 2.319 5.363 -7.450 1.00 42.33 H new ATOM 0 HB2 CYS A 8 2.079 4.314 -10.102 1.00 13.21 H new ATOM 0 HB3 CYS A 8 3.718 4.912 -9.935 1.00 13.21 H new ATOM 117 N ASP A 9 4.314 6.902 -7.733 1.00 32.20 N ATOM 118 CA ASP A 9 5.292 7.983 -7.722 1.00 51.42 C ATOM 119 C ASP A 9 6.202 7.905 -8.944 1.00 24.13 C ATOM 120 O ASP A 9 6.643 8.926 -9.469 1.00 53.40 O ATOM 121 CB ASP A 9 6.128 7.930 -6.443 1.00 4.32 C ATOM 122 CG ASP A 9 5.306 8.214 -5.201 1.00 70.42 C ATOM 123 OD1 ASP A 9 4.481 7.354 -4.828 1.00 13.21 O ATOM 124 OD2 ASP A 9 5.487 9.295 -4.603 1.00 40.21 O ATOM 0 H ASP A 9 4.486 6.171 -7.043 1.00 32.20 H new ATOM 0 HA ASP A 9 4.752 8.929 -7.754 1.00 51.42 H new ATOM 0 HB2 ASP A 9 6.588 6.946 -6.354 1.00 4.32 H new ATOM 0 HB3 ASP A 9 6.939 8.655 -6.512 1.00 4.32 H new ATOM 129 N GLY A 10 6.482 6.684 -9.390 1.00 75.12 N ATOM 130 CA GLY A 10 7.339 6.495 -10.545 1.00 61.45 C ATOM 131 C GLY A 10 8.573 5.675 -10.224 1.00 32.24 C ATOM 132 O GLY A 10 8.673 4.512 -10.617 1.00 2.15 O ATOM 0 H GLY A 10 6.130 5.823 -8.972 1.00 75.12 H new ATOM 0 HA2 GLY A 10 6.774 6.001 -11.336 1.00 61.45 H new ATOM 0 HA3 GLY A 10 7.643 7.468 -10.931 1.00 61.45 H new ATOM 136 N ILE A 11 9.514 6.281 -9.509 1.00 4.42 N ATOM 137 CA ILE A 11 10.747 5.600 -9.135 1.00 64.45 C ATOM 138 C ILE A 11 10.457 4.354 -8.306 1.00 21.51 C ATOM 139 O ILE A 11 11.247 3.409 -8.289 1.00 1.11 O ATOM 140 CB ILE A 11 11.684 6.527 -8.338 1.00 61.44 C ATOM 141 CG1 ILE A 11 13.129 6.356 -8.811 1.00 24.24 C ATOM 142 CG2 ILE A 11 11.571 6.240 -6.849 1.00 15.15 C ATOM 143 CD1 ILE A 11 13.628 4.930 -8.727 1.00 11.12 C ATOM 0 H ILE A 11 9.446 7.243 -9.177 1.00 4.42 H new ATOM 0 HA ILE A 11 11.240 5.310 -10.063 1.00 64.45 H new ATOM 0 HB ILE A 11 11.384 7.560 -8.513 1.00 61.44 H new ATOM 0 HG12 ILE A 11 13.208 6.700 -9.842 1.00 24.24 H new ATOM 0 HG13 ILE A 11 13.777 6.995 -8.211 1.00 24.24 H new ATOM 0 HG21 ILE A 11 12.239 6.903 -6.299 1.00 15.15 H new ATOM 0 HG22 ILE A 11 10.544 6.407 -6.523 1.00 15.15 H new ATOM 0 HG23 ILE A 11 11.848 5.204 -6.656 1.00 15.15 H new ATOM 0 HD11 ILE A 11 14.659 4.884 -9.078 1.00 11.12 H new ATOM 0 HD12 ILE A 11 13.581 4.589 -7.693 1.00 11.12 H new ATOM 0 HD13 ILE A 11 13.004 4.289 -9.349 1.00 11.12 H new ATOM 155 N ILE A 12 9.319 4.358 -7.621 1.00 33.42 N ATOM 156 CA ILE A 12 8.923 3.226 -6.792 1.00 13.14 C ATOM 157 C ILE A 12 8.088 2.228 -7.586 1.00 61.43 C ATOM 158 O ILE A 12 6.869 2.361 -7.684 1.00 41.11 O ATOM 159 CB ILE A 12 8.119 3.685 -5.560 1.00 62.43 C ATOM 160 CG1 ILE A 12 8.879 4.778 -4.807 1.00 11.15 C ATOM 161 CG2 ILE A 12 7.833 2.504 -4.645 1.00 21.42 C ATOM 162 CD1 ILE A 12 8.182 5.238 -3.545 1.00 24.10 C ATOM 0 H ILE A 12 8.655 5.132 -7.623 1.00 33.42 H new ATOM 0 HA ILE A 12 9.841 2.743 -6.458 1.00 13.14 H new ATOM 0 HB ILE A 12 7.168 4.097 -5.897 1.00 62.43 H new ATOM 0 HG12 ILE A 12 9.872 4.408 -4.550 1.00 11.15 H new ATOM 0 HG13 ILE A 12 9.019 5.633 -5.468 1.00 11.15 H new ATOM 0 HG21 ILE A 12 7.265 2.844 -3.779 1.00 21.42 H new ATOM 0 HG22 ILE A 12 7.256 1.755 -5.187 1.00 21.42 H new ATOM 0 HG23 ILE A 12 8.774 2.066 -4.312 1.00 21.42 H new ATOM 0 HD11 ILE A 12 8.777 6.013 -3.063 1.00 24.10 H new ATOM 0 HD12 ILE A 12 7.200 5.638 -3.797 1.00 24.10 H new ATOM 0 HD13 ILE A 12 8.066 4.394 -2.865 1.00 24.10 H new ATOM 174 N ASN A 13 8.754 1.225 -8.151 1.00 52.53 N ATOM 175 CA ASN A 13 8.073 0.202 -8.937 1.00 2.52 C ATOM 176 C ASN A 13 7.596 -0.940 -8.045 1.00 52.04 C ATOM 177 O ASN A 13 7.147 -1.976 -8.535 1.00 40.24 O ATOM 178 CB ASN A 13 9.004 -0.339 -10.024 1.00 10.41 C ATOM 179 CG ASN A 13 9.345 0.708 -11.066 1.00 45.44 C ATOM 180 OD1 ASN A 13 8.882 0.641 -12.205 1.00 64.21 O ATOM 181 ND2 ASN A 13 10.160 1.684 -10.681 1.00 21.45 N ATOM 0 H ASN A 13 9.764 1.099 -8.079 1.00 52.53 H new ATOM 0 HA ASN A 13 7.203 0.659 -9.408 1.00 2.52 H new ATOM 0 HB2 ASN A 13 9.923 -0.702 -9.564 1.00 10.41 H new ATOM 0 HB3 ASN A 13 8.532 -1.192 -10.511 1.00 10.41 H new ATOM 0 HD21 ASN A 13 10.425 2.417 -11.339 1.00 21.45 H new ATOM 0 HD22 ASN A 13 10.521 1.701 -9.727 1.00 21.45 H new ATOM 188 N GLN A 14 7.696 -0.742 -6.735 1.00 31.21 N ATOM 189 CA GLN A 14 7.274 -1.756 -5.776 1.00 24.15 C ATOM 190 C GLN A 14 5.763 -1.720 -5.574 1.00 61.00 C ATOM 191 O GLN A 14 5.277 -1.330 -4.512 1.00 72.20 O ATOM 192 CB GLN A 14 7.984 -1.548 -4.437 1.00 24.13 C ATOM 193 CG GLN A 14 9.481 -1.810 -4.494 1.00 73.34 C ATOM 194 CD GLN A 14 10.272 -0.586 -4.912 1.00 20.44 C ATOM 195 OE1 GLN A 14 10.614 0.258 -4.083 1.00 51.13 O ATOM 196 NE2 GLN A 14 10.568 -0.484 -6.202 1.00 60.10 N ATOM 0 H GLN A 14 8.065 0.110 -6.313 1.00 31.21 H new ATOM 0 HA GLN A 14 7.545 -2.733 -6.176 1.00 24.15 H new ATOM 0 HB2 GLN A 14 7.815 -0.525 -4.101 1.00 24.13 H new ATOM 0 HB3 GLN A 14 7.537 -2.206 -3.692 1.00 24.13 H new ATOM 0 HG2 GLN A 14 9.825 -2.143 -3.515 1.00 73.34 H new ATOM 0 HG3 GLN A 14 9.678 -2.622 -5.194 1.00 73.34 H new ATOM 0 HE21 GLN A 14 10.264 -1.207 -6.854 1.00 60.10 H new ATOM 0 HE22 GLN A 14 11.099 0.318 -6.541 1.00 60.10 H new ATOM 205 N CYS A 15 5.024 -2.129 -6.600 1.00 45.53 N ATOM 206 CA CYS A 15 3.568 -2.143 -6.537 1.00 40.53 C ATOM 207 C CYS A 15 3.048 -3.557 -6.296 1.00 14.53 C ATOM 208 O CYS A 15 3.043 -4.391 -7.201 1.00 31.42 O ATOM 209 CB CYS A 15 2.975 -1.583 -7.832 1.00 63.42 C ATOM 210 SG CYS A 15 1.176 -1.308 -7.768 1.00 74.21 S ATOM 0 H CYS A 15 5.410 -2.455 -7.486 1.00 45.53 H new ATOM 0 HA CYS A 15 3.259 -1.514 -5.702 1.00 40.53 H new ATOM 0 HB2 CYS A 15 3.468 -0.639 -8.066 1.00 63.42 H new ATOM 0 HB3 CYS A 15 3.198 -2.270 -8.648 1.00 63.42 H new ATOM 215 N CYS A 16 2.610 -3.818 -5.069 1.00 34.12 N ATOM 216 CA CYS A 16 2.087 -5.130 -4.706 1.00 51.14 C ATOM 217 C CYS A 16 0.958 -5.544 -5.646 1.00 20.32 C ATOM 218 O CYS A 16 1.080 -6.520 -6.387 1.00 51.42 O ATOM 219 CB CYS A 16 1.585 -5.121 -3.261 1.00 51.41 C ATOM 220 SG CYS A 16 2.804 -4.506 -2.055 1.00 15.23 S ATOM 0 H CYS A 16 2.607 -3.138 -4.309 1.00 34.12 H new ATOM 0 HA CYS A 16 2.897 -5.854 -4.797 1.00 51.14 H new ATOM 0 HB2 CYS A 16 0.689 -4.504 -3.203 1.00 51.41 H new ATOM 0 HB3 CYS A 16 1.293 -6.134 -2.983 1.00 51.41 H new ATOM 225 N ASP A 17 -0.139 -4.796 -5.609 1.00 32.41 N ATOM 226 CA ASP A 17 -1.290 -5.084 -6.457 1.00 63.34 C ATOM 227 C ASP A 17 -1.768 -3.824 -7.171 1.00 44.42 C ATOM 228 O ASP A 17 -1.459 -2.700 -6.773 1.00 21.33 O ATOM 229 CB ASP A 17 -2.428 -5.677 -5.626 1.00 32.13 C ATOM 230 CG ASP A 17 -2.396 -5.210 -4.184 1.00 10.41 C ATOM 231 OD1 ASP A 17 -2.306 -3.984 -3.959 1.00 34.31 O ATOM 232 OD2 ASP A 17 -2.461 -6.069 -3.280 1.00 53.04 O ATOM 0 H ASP A 17 -0.256 -3.985 -5.001 1.00 32.41 H new ATOM 0 HA ASP A 17 -0.983 -5.811 -7.208 1.00 63.34 H new ATOM 0 HB2 ASP A 17 -3.383 -5.401 -6.073 1.00 32.13 H new ATOM 0 HB3 ASP A 17 -2.366 -6.765 -5.654 1.00 32.13 H new ATOM 237 N PRO A 18 -2.538 -4.012 -8.253 1.00 14.43 N ATOM 238 CA PRO A 18 -2.912 -5.344 -8.737 1.00 2.03 C ATOM 239 C PRO A 18 -1.727 -6.099 -9.329 1.00 43.31 C ATOM 240 O PRO A 18 -1.478 -7.254 -8.982 1.00 55.54 O ATOM 241 CB PRO A 18 -3.953 -5.049 -9.819 1.00 72.11 C ATOM 242 CG PRO A 18 -3.633 -3.672 -10.288 1.00 3.20 C ATOM 243 CD PRO A 18 -3.104 -2.938 -9.087 1.00 12.14 C ATOM 0 HA PRO A 18 -3.282 -5.981 -7.933 1.00 2.03 H new ATOM 0 HB2 PRO A 18 -3.891 -5.769 -10.635 1.00 72.11 H new ATOM 0 HB3 PRO A 18 -4.966 -5.106 -9.420 1.00 72.11 H new ATOM 0 HG2 PRO A 18 -2.894 -3.694 -11.089 1.00 3.20 H new ATOM 0 HG3 PRO A 18 -4.520 -3.180 -10.687 1.00 3.20 H new ATOM 0 HD2 PRO A 18 -2.347 -2.204 -9.365 1.00 12.14 H new ATOM 0 HD3 PRO A 18 -3.894 -2.398 -8.565 1.00 12.14 H new ATOM 251 N TRP A 19 -0.999 -5.439 -10.223 1.00 24.42 N ATOM 252 CA TRP A 19 0.161 -6.049 -10.863 1.00 25.10 C ATOM 253 C TRP A 19 1.384 -5.146 -10.747 1.00 65.10 C ATOM 254 O TRP A 19 2.118 -5.202 -9.759 1.00 41.41 O ATOM 255 CB TRP A 19 -0.136 -6.339 -12.335 1.00 52.10 C ATOM 256 CG TRP A 19 -1.175 -7.401 -12.533 1.00 51.11 C ATOM 257 CD1 TRP A 19 -2.510 -7.211 -12.751 1.00 21.12 C ATOM 258 CD2 TRP A 19 -0.964 -8.817 -12.529 1.00 55.04 C ATOM 259 NE1 TRP A 19 -3.142 -8.424 -12.883 1.00 22.13 N ATOM 260 CE2 TRP A 19 -2.216 -9.425 -12.752 1.00 3.22 C ATOM 261 CE3 TRP A 19 0.159 -9.631 -12.362 1.00 42.31 C ATOM 262 CZ2 TRP A 19 -2.372 -10.807 -12.809 1.00 64.23 C ATOM 263 CZ3 TRP A 19 0.003 -11.002 -12.419 1.00 73.51 C ATOM 264 CH2 TRP A 19 -1.255 -11.580 -12.642 1.00 5.30 C ATOM 0 H TRP A 19 -1.191 -4.483 -10.521 1.00 24.42 H new ATOM 0 HA TRP A 19 0.375 -6.987 -10.351 1.00 25.10 H new ATOM 0 HB2 TRP A 19 -0.469 -5.421 -12.819 1.00 52.10 H new ATOM 0 HB3 TRP A 19 0.785 -6.645 -12.831 1.00 52.10 H new ATOM 0 HD1 TRP A 19 -2.997 -6.249 -12.811 1.00 21.12 H new ATOM 0 HE1 TRP A 19 -4.139 -8.557 -13.051 1.00 22.13 H new ATOM 0 HE3 TRP A 19 1.132 -9.196 -12.191 1.00 42.31 H new ATOM 0 HZ2 TRP A 19 -3.341 -11.254 -12.979 1.00 64.23 H new ATOM 0 HZ3 TRP A 19 0.865 -11.640 -12.290 1.00 73.51 H new ATOM 0 HH2 TRP A 19 -1.344 -12.656 -12.683 1.00 5.30 H new ATOM 275 N LEU A 20 1.599 -4.315 -11.761 1.00 11.12 N ATOM 276 CA LEU A 20 2.734 -3.399 -11.772 1.00 42.31 C ATOM 277 C LEU A 20 2.289 -1.985 -12.133 1.00 65.00 C ATOM 278 O LEU A 20 1.220 -1.787 -12.710 1.00 72.40 O ATOM 279 CB LEU A 20 3.794 -3.881 -12.764 1.00 22.11 C ATOM 280 CG LEU A 20 3.269 -4.520 -14.050 1.00 32.43 C ATOM 281 CD1 LEU A 20 2.383 -3.544 -14.808 1.00 42.10 C ATOM 282 CD2 LEU A 20 4.424 -4.986 -14.924 1.00 53.24 C ATOM 0 H LEU A 20 1.002 -4.257 -12.586 1.00 11.12 H new ATOM 0 HA LEU A 20 3.164 -3.380 -10.771 1.00 42.31 H new ATOM 0 HB2 LEU A 20 4.423 -3.032 -13.034 1.00 22.11 H new ATOM 0 HB3 LEU A 20 4.434 -4.604 -12.258 1.00 22.11 H new ATOM 0 HG LEU A 20 2.669 -5.390 -13.782 1.00 32.43 H new ATOM 0 HD11 LEU A 20 2.019 -4.016 -15.720 1.00 42.10 H new ATOM 0 HD12 LEU A 20 1.536 -3.261 -14.183 1.00 42.10 H new ATOM 0 HD13 LEU A 20 2.958 -2.654 -15.065 1.00 42.10 H new ATOM 0 HD21 LEU A 20 4.032 -5.438 -15.835 1.00 53.24 H new ATOM 0 HD22 LEU A 20 5.051 -4.133 -15.183 1.00 53.24 H new ATOM 0 HD23 LEU A 20 5.018 -5.721 -14.381 1.00 53.24 H new ATOM 294 N CYS A 21 3.118 -1.004 -11.791 1.00 64.34 N ATOM 295 CA CYS A 21 2.813 0.392 -12.080 1.00 73.54 C ATOM 296 C CYS A 21 3.320 0.784 -13.465 1.00 73.02 C ATOM 297 O CYS A 21 4.496 0.606 -13.782 1.00 64.51 O ATOM 298 CB CYS A 21 3.436 1.302 -11.020 1.00 74.13 C ATOM 299 SG CYS A 21 2.383 1.568 -9.557 1.00 62.03 S ATOM 0 H CYS A 21 4.007 -1.151 -11.313 1.00 64.34 H new ATOM 0 HA CYS A 21 1.730 0.513 -12.061 1.00 73.54 H new ATOM 0 HB2 CYS A 21 4.384 0.871 -10.698 1.00 74.13 H new ATOM 0 HB3 CYS A 21 3.662 2.268 -11.473 1.00 74.13 H new ATOM 304 N THR A 22 2.423 1.320 -14.288 1.00 3.34 N ATOM 305 CA THR A 22 2.778 1.737 -15.638 1.00 44.41 C ATOM 306 C THR A 22 1.982 2.967 -16.061 1.00 64.30 C ATOM 307 O THR A 22 0.772 3.055 -15.852 1.00 23.22 O ATOM 308 CB THR A 22 2.536 0.608 -16.657 1.00 23.31 C ATOM 309 OG1 THR A 22 3.328 -0.536 -16.317 1.00 73.32 O ATOM 310 CG2 THR A 22 2.879 1.067 -18.066 1.00 53.21 C ATOM 0 H THR A 22 1.445 1.475 -14.042 1.00 3.34 H new ATOM 0 HA THR A 22 3.840 1.982 -15.624 1.00 44.41 H new ATOM 0 HB THR A 22 1.480 0.341 -16.626 1.00 23.31 H new ATOM 0 HG1 THR A 22 3.168 -1.250 -16.968 1.00 73.32 H new ATOM 0 HG21 THR A 22 2.700 0.252 -18.768 1.00 53.21 H new ATOM 0 HG22 THR A 22 2.255 1.920 -18.333 1.00 53.21 H new ATOM 0 HG23 THR A 22 3.929 1.358 -18.108 1.00 53.21 H new ATOM 318 N PRO A 23 2.675 3.940 -16.671 1.00 70.13 N ATOM 319 CA PRO A 23 4.116 3.846 -16.925 1.00 53.51 C ATOM 320 C PRO A 23 4.937 3.931 -15.643 1.00 51.41 C ATOM 321 O PRO A 23 4.423 4.239 -14.567 1.00 70.43 O ATOM 322 CB PRO A 23 4.397 5.055 -17.821 1.00 40.05 C ATOM 323 CG PRO A 23 3.319 6.029 -17.493 1.00 52.23 C ATOM 324 CD PRO A 23 2.105 5.207 -17.160 1.00 30.31 C ATOM 0 HA PRO A 23 4.390 2.892 -17.375 1.00 53.51 H new ATOM 0 HB2 PRO A 23 5.383 5.474 -17.622 1.00 40.05 H new ATOM 0 HB3 PRO A 23 4.374 4.780 -18.875 1.00 40.05 H new ATOM 0 HG2 PRO A 23 3.606 6.660 -16.652 1.00 52.23 H new ATOM 0 HG3 PRO A 23 3.122 6.692 -18.336 1.00 52.23 H new ATOM 0 HD2 PRO A 23 1.489 5.690 -16.402 1.00 30.31 H new ATOM 0 HD3 PRO A 23 1.472 5.052 -18.034 1.00 30.31 H new ATOM 332 N PRO A 24 6.244 3.654 -15.757 1.00 62.33 N ATOM 333 CA PRO A 24 7.164 3.693 -14.617 1.00 4.31 C ATOM 334 C PRO A 24 7.409 5.113 -14.119 1.00 5.53 C ATOM 335 O PRO A 24 8.060 5.318 -13.093 1.00 72.23 O ATOM 336 CB PRO A 24 8.455 3.095 -15.182 1.00 20.54 C ATOM 337 CG PRO A 24 8.383 3.352 -16.647 1.00 54.22 C ATOM 338 CD PRO A 24 6.925 3.280 -17.009 1.00 13.33 C ATOM 0 HA PRO A 24 6.769 3.153 -13.756 1.00 4.31 H new ATOM 0 HB2 PRO A 24 9.335 3.564 -14.741 1.00 20.54 H new ATOM 0 HB3 PRO A 24 8.523 2.028 -14.970 1.00 20.54 H new ATOM 0 HG2 PRO A 24 8.798 4.329 -16.893 1.00 54.22 H new ATOM 0 HG3 PRO A 24 8.960 2.612 -17.202 1.00 54.22 H new ATOM 0 HD2 PRO A 24 6.678 3.964 -17.821 1.00 13.33 H new ATOM 0 HD3 PRO A 24 6.641 2.280 -17.338 1.00 13.33 H new ATOM 346 N ILE A 25 6.885 6.091 -14.850 1.00 71.22 N ATOM 347 CA ILE A 25 7.046 7.492 -14.481 1.00 31.43 C ATOM 348 C ILE A 25 5.879 7.972 -13.625 1.00 11.12 C ATOM 349 O ILE A 25 6.037 8.233 -12.432 1.00 21.32 O ATOM 350 CB ILE A 25 7.161 8.392 -15.725 1.00 14.33 C ATOM 351 CG1 ILE A 25 8.115 7.770 -16.746 1.00 34.50 C ATOM 352 CG2 ILE A 25 7.633 9.783 -15.330 1.00 4.44 C ATOM 353 CD1 ILE A 25 8.273 8.593 -18.005 1.00 60.42 C ATOM 0 H ILE A 25 6.345 5.939 -15.702 1.00 71.22 H new ATOM 0 HA ILE A 25 7.969 7.563 -13.905 1.00 31.43 H new ATOM 0 HB ILE A 25 6.176 8.480 -16.184 1.00 14.33 H new ATOM 0 HG12 ILE A 25 9.093 7.637 -16.283 1.00 34.50 H new ATOM 0 HG13 ILE A 25 7.751 6.778 -17.013 1.00 34.50 H new ATOM 0 HG21 ILE A 25 7.709 10.408 -16.220 1.00 4.44 H new ATOM 0 HG22 ILE A 25 6.919 10.226 -14.636 1.00 4.44 H new ATOM 0 HG23 ILE A 25 8.609 9.713 -14.851 1.00 4.44 H new ATOM 0 HD11 ILE A 25 8.963 8.092 -18.683 1.00 60.42 H new ATOM 0 HD12 ILE A 25 7.304 8.704 -18.491 1.00 60.42 H new ATOM 0 HD13 ILE A 25 8.666 9.577 -17.749 1.00 60.42 H new ATOM 365 N ILE A 26 4.707 8.085 -14.241 1.00 44.35 N ATOM 366 CA ILE A 26 3.513 8.531 -13.535 1.00 51.43 C ATOM 367 C ILE A 26 2.250 7.976 -14.185 1.00 63.41 C ATOM 368 O ILE A 26 1.974 8.238 -15.355 1.00 2.43 O ATOM 369 CB ILE A 26 3.423 10.068 -13.497 1.00 12.44 C ATOM 370 CG1 ILE A 26 4.425 10.635 -12.488 1.00 74.41 C ATOM 371 CG2 ILE A 26 2.008 10.507 -13.150 1.00 1.54 C ATOM 372 CD1 ILE A 26 5.729 11.076 -13.115 1.00 14.33 C ATOM 0 H ILE A 26 4.559 7.874 -15.228 1.00 44.35 H new ATOM 0 HA ILE A 26 3.590 8.154 -12.515 1.00 51.43 H new ATOM 0 HB ILE A 26 3.671 10.456 -14.485 1.00 12.44 H new ATOM 0 HG12 ILE A 26 3.972 11.484 -11.976 1.00 74.41 H new ATOM 0 HG13 ILE A 26 4.633 9.879 -11.730 1.00 74.41 H new ATOM 0 HG21 ILE A 26 1.960 11.596 -13.127 1.00 1.54 H new ATOM 0 HG22 ILE A 26 1.315 10.129 -13.902 1.00 1.54 H new ATOM 0 HG23 ILE A 26 1.734 10.111 -12.172 1.00 1.54 H new ATOM 0 HD11 ILE A 26 6.391 11.467 -12.342 1.00 14.33 H new ATOM 0 HD12 ILE A 26 6.204 10.225 -13.603 1.00 14.33 H new ATOM 0 HD13 ILE A 26 5.533 11.854 -13.852 1.00 14.33 H new ATOM 384 N GLY A 27 1.485 7.206 -13.417 1.00 2.24 N ATOM 385 CA GLY A 27 0.259 6.626 -13.934 1.00 4.51 C ATOM 386 C GLY A 27 -0.525 5.885 -12.870 1.00 32.30 C ATOM 387 O GLY A 27 -0.590 6.319 -11.720 1.00 10.41 O ATOM 0 H GLY A 27 1.692 6.973 -12.446 1.00 2.24 H new ATOM 0 HA2 GLY A 27 -0.363 7.415 -14.356 1.00 4.51 H new ATOM 0 HA3 GLY A 27 0.499 5.941 -14.747 1.00 4.51 H new ATOM 391 N PHE A 28 -1.125 4.763 -13.254 1.00 23.43 N ATOM 392 CA PHE A 28 -1.912 3.960 -12.325 1.00 24.13 C ATOM 393 C PHE A 28 -1.504 2.491 -12.395 1.00 11.13 C ATOM 394 O PHE A 28 -1.222 1.964 -13.471 1.00 71.22 O ATOM 395 CB PHE A 28 -3.404 4.102 -12.632 1.00 42.11 C ATOM 396 CG PHE A 28 -3.908 5.512 -12.517 1.00 42.31 C ATOM 397 CD1 PHE A 28 -4.104 6.093 -11.274 1.00 61.33 C ATOM 398 CD2 PHE A 28 -4.185 6.258 -13.652 1.00 31.43 C ATOM 399 CE1 PHE A 28 -4.568 7.390 -11.166 1.00 34.11 C ATOM 400 CE2 PHE A 28 -4.649 7.555 -13.549 1.00 54.55 C ATOM 401 CZ PHE A 28 -4.840 8.123 -12.305 1.00 33.43 C ATOM 0 H PHE A 28 -1.081 4.389 -14.202 1.00 23.43 H new ATOM 0 HA PHE A 28 -1.720 4.324 -11.316 1.00 24.13 H new ATOM 0 HB2 PHE A 28 -3.595 3.737 -13.641 1.00 42.11 H new ATOM 0 HB3 PHE A 28 -3.969 3.466 -11.951 1.00 42.11 H new ATOM 0 HD1 PHE A 28 -3.892 5.526 -10.380 1.00 61.33 H new ATOM 0 HD2 PHE A 28 -4.036 5.820 -14.628 1.00 31.43 H new ATOM 0 HE1 PHE A 28 -4.718 7.831 -10.191 1.00 34.11 H new ATOM 0 HE2 PHE A 28 -4.862 8.125 -14.441 1.00 54.55 H new ATOM 0 HZ PHE A 28 -5.201 9.138 -12.223 1.00 33.43 H new ATOM 411 N CYS A 29 -1.475 1.836 -11.239 1.00 62.22 N ATOM 412 CA CYS A 29 -1.101 0.428 -11.167 1.00 11.52 C ATOM 413 C CYS A 29 -2.223 -0.460 -11.695 1.00 74.24 C ATOM 414 O CYS A 29 -3.374 -0.343 -11.273 1.00 35.01 O ATOM 415 CB CYS A 29 -0.766 0.042 -9.725 1.00 64.31 C ATOM 416 SG CYS A 29 0.352 -1.389 -9.580 1.00 61.40 S ATOM 0 H CYS A 29 -1.706 2.258 -10.339 1.00 62.22 H new ATOM 0 HA CYS A 29 -0.220 0.279 -11.791 1.00 11.52 H new ATOM 0 HB2 CYS A 29 -0.310 0.898 -9.227 1.00 64.31 H new ATOM 0 HB3 CYS A 29 -1.692 -0.179 -9.195 1.00 64.31 H new ATOM 421 N LEU A 30 -1.880 -1.349 -12.622 1.00 13.45 N ATOM 422 CA LEU A 30 -2.858 -2.258 -13.208 1.00 71.45 C ATOM 423 C LEU A 30 -2.244 -3.633 -13.454 1.00 33.03 C ATOM 424 O LEU A 30 -1.437 -3.810 -14.366 1.00 54.02 O ATOM 425 CB LEU A 30 -3.394 -1.685 -14.521 1.00 43.25 C ATOM 426 CG LEU A 30 -4.243 -0.419 -14.404 1.00 2.51 C ATOM 427 CD1 LEU A 30 -3.630 0.713 -15.215 1.00 25.53 C ATOM 428 CD2 LEU A 30 -5.670 -0.689 -14.857 1.00 61.43 C ATOM 0 H LEU A 30 -0.932 -1.459 -12.983 1.00 13.45 H new ATOM 0 HA LEU A 30 -3.682 -2.368 -12.503 1.00 71.45 H new ATOM 0 HB2 LEU A 30 -2.547 -1.471 -15.173 1.00 43.25 H new ATOM 0 HB3 LEU A 30 -3.990 -2.454 -15.013 1.00 43.25 H new ATOM 0 HG LEU A 30 -4.266 -0.117 -13.357 1.00 2.51 H new ATOM 0 HD11 LEU A 30 -4.248 1.605 -15.119 1.00 25.53 H new ATOM 0 HD12 LEU A 30 -2.627 0.925 -14.844 1.00 25.53 H new ATOM 0 HD13 LEU A 30 -3.575 0.421 -16.264 1.00 25.53 H new ATOM 0 HD21 LEU A 30 -6.259 0.224 -14.767 1.00 61.43 H new ATOM 0 HD22 LEU A 30 -5.666 -1.017 -15.897 1.00 61.43 H new ATOM 0 HD23 LEU A 30 -6.109 -1.467 -14.233 1.00 61.43 H new