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+ -152:sc= 0.518 (180deg=0.116) 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+ -160:sc= -4.18! (180deg=-5.88!) USER MOD Single : A 13 ASN : amide:sc= -0.418 X(o=-0.42,f=-0.024) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 22 THR OG1 : rot 25:sc= 0.00332 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.366 -0.064 0.005 1.00 34.22 N ATOM 2 CA CYS A 1 2.123 -0.074 -1.240 1.00 44.12 C ATOM 3 C CYS A 1 1.216 0.218 -2.432 1.00 14.34 C ATOM 4 O CYS A 1 0.956 -0.658 -3.257 1.00 30.14 O ATOM 5 CB CYS A 1 2.814 -1.426 -1.431 1.00 1.31 C ATOM 6 SG CYS A 1 1.735 -2.862 -1.126 1.00 2.51 S ATOM 0 H1 CYS A 1 1.992 0.209 0.790 1.00 34.22 H new ATOM 0 H2 CYS A 1 0.585 0.619 -0.069 1.00 34.22 H new ATOM 0 H3 CYS A 1 0.980 -1.013 0.184 1.00 34.22 H new ATOM 0 HA CYS A 1 2.879 0.709 -1.181 1.00 44.12 H new ATOM 0 HB2 CYS A 1 3.200 -1.484 -2.449 1.00 1.31 H new ATOM 0 HB3 CYS A 1 3.672 -1.481 -0.761 1.00 1.31 H new ATOM 11 N ILE A 2 0.737 1.455 -2.514 1.00 40.11 N ATOM 12 CA ILE A 2 -0.140 1.863 -3.604 1.00 50.15 C ATOM 13 C ILE A 2 -1.451 1.085 -3.576 1.00 60.31 C ATOM 14 O ILE A 2 -1.479 -0.113 -3.856 1.00 34.42 O ATOM 15 CB ILE A 2 0.534 1.662 -4.975 1.00 20.35 C ATOM 16 CG1 ILE A 2 1.881 2.386 -5.016 1.00 50.31 C ATOM 17 CG2 ILE A 2 -0.375 2.157 -6.090 1.00 24.12 C ATOM 18 CD1 ILE A 2 1.763 3.889 -4.884 1.00 23.53 C ATOM 0 H ILE A 2 0.942 2.192 -1.839 1.00 40.11 H new ATOM 0 HA ILE A 2 -0.347 2.924 -3.462 1.00 50.15 H new ATOM 0 HB ILE A 2 0.711 0.597 -5.124 1.00 20.35 H new ATOM 0 HG12 ILE A 2 2.513 2.007 -4.213 1.00 50.31 H new ATOM 0 HG13 ILE A 2 2.383 2.150 -5.954 1.00 50.31 H new ATOM 0 HG21 ILE A 2 0.115 2.008 -7.052 1.00 24.12 H new ATOM 0 HG22 ILE A 2 -1.312 1.600 -6.070 1.00 24.12 H new ATOM 0 HG23 ILE A 2 -0.581 3.218 -5.948 1.00 24.12 H new ATOM 0 HD11 ILE A 2 2.756 4.337 -4.921 1.00 23.53 H new ATOM 0 HD12 ILE A 2 1.158 4.280 -5.702 1.00 23.53 H new ATOM 0 HD13 ILE A 2 1.290 4.135 -3.933 1.00 23.53 H new ATOM 30 N ALA A 3 -2.535 1.775 -3.238 1.00 33.30 N ATOM 31 CA ALA A 3 -3.851 1.149 -3.177 1.00 5.40 C ATOM 32 C ALA A 3 -4.245 0.568 -4.530 1.00 54.24 C ATOM 33 O ALA A 3 -3.693 0.946 -5.564 1.00 72.44 O ATOM 34 CB ALA A 3 -4.892 2.155 -2.708 1.00 62.12 C ATOM 0 H ALA A 3 -2.528 2.767 -3.002 1.00 33.30 H new ATOM 0 HA ALA A 3 -3.804 0.330 -2.459 1.00 5.40 H new ATOM 0 HB1 ALA A 3 -5.870 1.675 -2.667 1.00 62.12 H new ATOM 0 HB2 ALA A 3 -4.625 2.519 -1.716 1.00 62.12 H new ATOM 0 HB3 ALA A 3 -4.928 2.993 -3.405 1.00 62.12 H new ATOM 40 N HIS A 4 -5.204 -0.353 -4.517 1.00 3.11 N ATOM 41 CA HIS A 4 -5.672 -0.987 -5.744 1.00 53.42 C ATOM 42 C HIS A 4 -6.026 0.061 -6.796 1.00 20.23 C ATOM 43 O HIS A 4 -6.893 0.907 -6.576 1.00 4.41 O ATOM 44 CB HIS A 4 -6.888 -1.868 -5.456 1.00 52.21 C ATOM 45 CG HIS A 4 -6.551 -3.317 -5.286 1.00 22.00 C ATOM 46 ND1 HIS A 4 -5.835 -3.802 -4.212 1.00 21.01 N ATOM 47 CD2 HIS A 4 -6.837 -4.390 -6.060 1.00 52.55 C ATOM 48 CE1 HIS A 4 -5.694 -5.110 -4.334 1.00 42.20 C ATOM 49 NE2 HIS A 4 -6.294 -5.491 -5.447 1.00 65.43 N ATOM 0 H HIS A 4 -5.672 -0.677 -3.670 1.00 3.11 H new ATOM 0 HA HIS A 4 -4.866 -1.609 -6.133 1.00 53.42 H new ATOM 0 HB2 HIS A 4 -7.380 -1.509 -4.552 1.00 52.21 H new ATOM 0 HB3 HIS A 4 -7.604 -1.763 -6.271 1.00 52.21 H new ATOM 0 HD2 HIS A 4 -7.390 -4.381 -6.988 1.00 52.55 H new ATOM 0 HE1 HIS A 4 -5.176 -5.757 -3.642 1.00 42.20 H new ATOM 0 HE2 HIS A 4 -6.345 -6.449 -5.795 1.00 65.43 H new ATOM 57 N TYR A 5 -5.349 -0.002 -7.937 1.00 75.11 N ATOM 58 CA TYR A 5 -5.590 0.943 -9.021 1.00 70.22 C ATOM 59 C TYR A 5 -5.301 2.372 -8.572 1.00 63.04 C ATOM 60 O TYR A 5 -5.978 3.313 -8.983 1.00 52.12 O ATOM 61 CB TYR A 5 -7.035 0.833 -9.511 1.00 31.25 C ATOM 62 CG TYR A 5 -7.544 -0.589 -9.580 1.00 33.22 C ATOM 63 CD1 TYR A 5 -6.735 -1.615 -10.052 1.00 60.31 C ATOM 64 CD2 TYR A 5 -8.835 -0.907 -9.174 1.00 45.31 C ATOM 65 CE1 TYR A 5 -7.196 -2.916 -10.118 1.00 0.11 C ATOM 66 CE2 TYR A 5 -9.303 -2.205 -9.235 1.00 14.30 C ATOM 67 CZ TYR A 5 -8.481 -3.206 -9.708 1.00 4.42 C ATOM 68 OH TYR A 5 -8.944 -4.500 -9.771 1.00 55.44 O ATOM 0 H TYR A 5 -4.629 -0.697 -8.135 1.00 75.11 H new ATOM 0 HA TYR A 5 -4.916 0.695 -9.841 1.00 70.22 H new ATOM 0 HB2 TYR A 5 -7.680 1.409 -8.847 1.00 31.25 H new ATOM 0 HB3 TYR A 5 -7.110 1.285 -10.500 1.00 31.25 H new ATOM 0 HD1 TYR A 5 -5.728 -1.392 -10.373 1.00 60.31 H new ATOM 0 HD2 TYR A 5 -9.483 -0.126 -8.805 1.00 45.31 H new ATOM 0 HE1 TYR A 5 -6.554 -3.701 -10.488 1.00 0.11 H new ATOM 0 HE2 TYR A 5 -10.308 -2.435 -8.914 1.00 14.30 H new ATOM 0 HH TYR A 5 -9.867 -4.533 -9.444 1.00 55.44 H new ATOM 78 N GLY A 6 -4.287 2.526 -7.726 1.00 31.24 N ATOM 79 CA GLY A 6 -3.924 3.842 -7.235 1.00 10.35 C ATOM 80 C GLY A 6 -2.780 4.457 -8.016 1.00 1.32 C ATOM 81 O GLY A 6 -2.103 3.773 -8.783 1.00 22.41 O ATOM 0 H GLY A 6 -3.711 1.763 -7.372 1.00 31.24 H new ATOM 0 HA2 GLY A 6 -4.792 4.499 -7.290 1.00 10.35 H new ATOM 0 HA3 GLY A 6 -3.645 3.770 -6.184 1.00 10.35 H new ATOM 85 N LYS A 7 -2.564 5.754 -7.823 1.00 5.01 N ATOM 86 CA LYS A 7 -1.494 6.463 -8.515 1.00 40.01 C ATOM 87 C LYS A 7 -0.127 6.028 -7.995 1.00 15.51 C ATOM 88 O LYS A 7 0.008 5.623 -6.840 1.00 63.22 O ATOM 89 CB LYS A 7 -1.660 7.974 -8.342 1.00 14.42 C ATOM 90 CG LYS A 7 -1.876 8.717 -9.649 1.00 64.44 C ATOM 91 CD LYS A 7 -0.853 9.825 -9.837 1.00 23.54 C ATOM 92 CE LYS A 7 0.563 9.272 -9.892 1.00 44.20 C ATOM 93 NZ LYS A 7 1.552 10.319 -10.272 1.00 24.35 N ATOM 0 H LYS A 7 -3.116 6.336 -7.193 1.00 5.01 H new ATOM 0 HA LYS A 7 -1.555 6.216 -9.575 1.00 40.01 H new ATOM 0 HB2 LYS A 7 -2.506 8.165 -7.682 1.00 14.42 H new ATOM 0 HB3 LYS A 7 -0.774 8.374 -7.849 1.00 14.42 H new ATOM 0 HG2 LYS A 7 -1.812 8.016 -10.482 1.00 64.44 H new ATOM 0 HG3 LYS A 7 -2.880 9.141 -9.666 1.00 64.44 H new ATOM 0 HD2 LYS A 7 -1.069 10.369 -10.757 1.00 23.54 H new ATOM 0 HD3 LYS A 7 -0.934 10.540 -9.018 1.00 23.54 H new ATOM 0 HE2 LYS A 7 0.829 8.857 -8.920 1.00 44.20 H new ATOM 0 HE3 LYS A 7 0.606 8.454 -10.611 1.00 44.20 H new ATOM 0 HZ1 LYS A 7 2.419 9.866 -10.626 1.00 24.35 H new ATOM 0 HZ2 LYS A 7 1.149 10.924 -11.016 1.00 24.35 H new ATOM 0 HZ3 LYS A 7 1.780 10.900 -9.440 1.00 24.35 H new ATOM 107 N CYS A 8 0.883 6.117 -8.853 1.00 51.14 N ATOM 108 CA CYS A 8 2.239 5.734 -8.481 1.00 4.42 C ATOM 109 C CYS A 8 3.188 6.925 -8.585 1.00 24.24 C ATOM 110 O CYS A 8 2.992 7.818 -9.408 1.00 42.44 O ATOM 111 CB CYS A 8 2.734 4.595 -9.374 1.00 34.30 C ATOM 112 SG CYS A 8 3.196 3.085 -8.465 1.00 60.04 S ATOM 0 H CYS A 8 0.788 6.451 -9.812 1.00 51.14 H new ATOM 0 HA CYS A 8 2.222 5.393 -7.446 1.00 4.42 H new ATOM 0 HB2 CYS A 8 1.955 4.348 -10.095 1.00 34.30 H new ATOM 0 HB3 CYS A 8 3.597 4.942 -9.943 1.00 34.30 H new ATOM 117 N ASP A 9 4.217 6.929 -7.744 1.00 11.22 N ATOM 118 CA ASP A 9 5.198 8.008 -7.741 1.00 53.41 C ATOM 119 C ASP A 9 6.123 7.905 -8.950 1.00 14.21 C ATOM 120 O ASP A 9 6.542 8.916 -9.511 1.00 44.22 O ATOM 121 CB ASP A 9 6.019 7.977 -6.451 1.00 73.00 C ATOM 122 CG ASP A 9 7.222 8.897 -6.508 1.00 40.40 C ATOM 123 OD1 ASP A 9 8.298 8.440 -6.946 1.00 61.10 O ATOM 124 OD2 ASP A 9 7.088 10.075 -6.114 1.00 30.03 O ATOM 0 H ASP A 9 4.393 6.197 -7.056 1.00 11.22 H new ATOM 0 HA ASP A 9 4.660 8.954 -7.797 1.00 53.41 H new ATOM 0 HB2 ASP A 9 5.384 8.265 -5.613 1.00 73.00 H new ATOM 0 HB3 ASP A 9 6.354 6.957 -6.261 1.00 73.00 H new ATOM 129 N GLY A 10 6.437 6.675 -9.345 1.00 1.11 N ATOM 130 CA GLY A 10 7.311 6.462 -10.484 1.00 2.43 C ATOM 131 C GLY A 10 8.576 5.714 -10.112 1.00 0.21 C ATOM 132 O GLY A 10 8.760 4.561 -10.502 1.00 60.20 O ATOM 0 H GLY A 10 6.102 5.822 -8.897 1.00 1.11 H new ATOM 0 HA2 GLY A 10 6.774 5.903 -11.251 1.00 2.43 H new ATOM 0 HA3 GLY A 10 7.577 7.425 -10.919 1.00 2.43 H new ATOM 136 N ILE A 11 9.450 6.372 -9.358 1.00 23.54 N ATOM 137 CA ILE A 11 10.704 5.761 -8.934 1.00 63.12 C ATOM 138 C ILE A 11 10.453 4.490 -8.130 1.00 31.01 C ATOM 139 O ILE A 11 11.297 3.595 -8.085 1.00 22.22 O ATOM 140 CB ILE A 11 11.546 6.733 -8.087 1.00 10.23 C ATOM 141 CG1 ILE A 11 13.019 6.656 -8.494 1.00 72.42 C ATOM 142 CG2 ILE A 11 11.383 6.423 -6.606 1.00 62.33 C ATOM 143 CD1 ILE A 11 13.597 5.261 -8.406 1.00 63.31 C ATOM 0 H ILE A 11 9.313 7.327 -9.028 1.00 23.54 H new ATOM 0 HA ILE A 11 11.255 5.511 -9.841 1.00 63.12 H new ATOM 0 HB ILE A 11 11.192 7.748 -8.267 1.00 10.23 H new ATOM 0 HG12 ILE A 11 13.125 7.021 -9.516 1.00 72.42 H new ATOM 0 HG13 ILE A 11 13.599 7.322 -7.856 1.00 72.42 H new ATOM 0 HG21 ILE A 11 11.984 7.118 -6.020 1.00 62.33 H new ATOM 0 HG22 ILE A 11 10.334 6.525 -6.326 1.00 62.33 H new ATOM 0 HG23 ILE A 11 11.713 5.403 -6.409 1.00 62.33 H new ATOM 0 HD11 ILE A 11 14.644 5.281 -8.709 1.00 63.31 H new ATOM 0 HD12 ILE A 11 13.523 4.901 -7.380 1.00 63.31 H new ATOM 0 HD13 ILE A 11 13.041 4.595 -9.066 1.00 63.31 H new ATOM 155 N ILE A 12 9.286 4.417 -7.498 1.00 3.40 N ATOM 156 CA ILE A 12 8.923 3.255 -6.698 1.00 35.41 C ATOM 157 C ILE A 12 8.062 2.284 -7.499 1.00 31.41 C ATOM 158 O ILE A 12 6.843 2.432 -7.570 1.00 12.22 O ATOM 159 CB ILE A 12 8.163 3.664 -5.422 1.00 52.33 C ATOM 160 CG1 ILE A 12 9.010 4.623 -4.583 1.00 65.33 C ATOM 161 CG2 ILE A 12 7.786 2.433 -4.612 1.00 5.14 C ATOM 162 CD1 ILE A 12 8.451 6.027 -4.520 1.00 63.23 C ATOM 0 H ILE A 12 8.576 5.149 -7.525 1.00 3.40 H new ATOM 0 HA ILE A 12 9.854 2.764 -6.415 1.00 35.41 H new ATOM 0 HB ILE A 12 7.246 4.178 -5.712 1.00 52.33 H new ATOM 0 HG12 ILE A 12 9.095 4.229 -3.570 1.00 65.33 H new ATOM 0 HG13 ILE A 12 10.018 4.660 -4.996 1.00 65.33 H new ATOM 0 HG21 ILE A 12 7.250 2.739 -3.714 1.00 5.14 H new ATOM 0 HG22 ILE A 12 7.148 1.784 -5.212 1.00 5.14 H new ATOM 0 HG23 ILE A 12 8.690 1.893 -4.329 1.00 5.14 H new ATOM 0 HD11 ILE A 12 9.103 6.651 -3.909 1.00 63.23 H new ATOM 0 HD12 ILE A 12 8.392 6.441 -5.527 1.00 63.23 H new ATOM 0 HD13 ILE A 12 7.454 6.002 -4.079 1.00 63.23 H new ATOM 174 N ASN A 13 8.706 1.288 -8.100 1.00 34.15 N ATOM 175 CA ASN A 13 7.999 0.291 -8.895 1.00 32.50 C ATOM 176 C ASN A 13 7.529 -0.869 -8.021 1.00 51.34 C ATOM 177 O ASN A 13 7.065 -1.890 -8.527 1.00 31.32 O ATOM 178 CB ASN A 13 8.901 -0.233 -10.014 1.00 45.20 C ATOM 179 CG ASN A 13 9.258 0.844 -11.021 1.00 13.03 C ATOM 180 OD1 ASN A 13 8.773 0.836 -12.152 1.00 41.24 O ATOM 181 ND2 ASN A 13 10.109 1.777 -10.612 1.00 2.51 N ATOM 0 H ASN A 13 9.716 1.150 -8.051 1.00 34.15 H new ATOM 0 HA ASN A 13 7.124 0.769 -9.336 1.00 32.50 H new ATOM 0 HB2 ASN A 13 9.815 -0.638 -9.580 1.00 45.20 H new ATOM 0 HB3 ASN A 13 8.400 -1.054 -10.527 1.00 45.20 H new ATOM 0 HD21 ASN A 13 10.386 2.527 -11.245 1.00 2.51 H new ATOM 0 HD22 ASN A 13 10.486 1.744 -9.665 1.00 2.51 H new ATOM 188 N GLN A 14 7.652 -0.701 -6.709 1.00 23.13 N ATOM 189 CA GLN A 14 7.240 -1.734 -5.765 1.00 42.42 C ATOM 190 C GLN A 14 5.732 -1.699 -5.545 1.00 15.33 C ATOM 191 O GLN A 14 5.259 -1.331 -4.469 1.00 21.45 O ATOM 192 CB GLN A 14 7.967 -1.555 -4.431 1.00 51.42 C ATOM 193 CG GLN A 14 9.426 -1.979 -4.472 1.00 2.45 C ATOM 194 CD GLN A 14 10.348 -0.856 -4.905 1.00 3.02 C ATOM 195 OE1 GLN A 14 10.564 0.106 -4.166 1.00 62.54 O ATOM 196 NE2 GLN A 14 10.899 -0.972 -6.108 1.00 35.43 N ATOM 0 H GLN A 14 8.033 0.140 -6.275 1.00 23.13 H new ATOM 0 HA GLN A 14 7.505 -2.703 -6.187 1.00 42.42 H new ATOM 0 HB2 GLN A 14 7.910 -0.508 -4.133 1.00 51.42 H new ATOM 0 HB3 GLN A 14 7.451 -2.133 -3.665 1.00 51.42 H new ATOM 0 HG2 GLN A 14 9.726 -2.330 -3.485 1.00 2.45 H new ATOM 0 HG3 GLN A 14 9.537 -2.820 -5.157 1.00 2.45 H new ATOM 0 HE21 GLN A 14 10.692 -1.786 -6.687 1.00 35.43 H new ATOM 0 HE22 GLN A 14 11.529 -0.247 -6.453 1.00 35.43 H new ATOM 205 N CYS A 15 4.980 -2.083 -6.571 1.00 15.23 N ATOM 206 CA CYS A 15 3.524 -2.095 -6.490 1.00 50.03 C ATOM 207 C CYS A 15 3.004 -3.510 -6.254 1.00 60.11 C ATOM 208 O CYS A 15 2.987 -4.338 -7.166 1.00 1.41 O ATOM 209 CB CYS A 15 2.917 -1.524 -7.773 1.00 73.34 C ATOM 210 SG CYS A 15 1.112 -1.284 -7.699 1.00 5.50 S ATOM 0 H CYS A 15 5.355 -2.390 -7.469 1.00 15.23 H new ATOM 0 HA CYS A 15 3.226 -1.472 -5.646 1.00 50.03 H new ATOM 0 HB2 CYS A 15 3.391 -0.567 -7.992 1.00 73.34 H new ATOM 0 HB3 CYS A 15 3.150 -2.193 -8.602 1.00 73.34 H new ATOM 215 N CYS A 16 2.580 -3.781 -5.024 1.00 62.12 N ATOM 216 CA CYS A 16 2.060 -5.095 -4.666 1.00 53.03 C ATOM 217 C CYS A 16 0.943 -5.515 -5.618 1.00 23.42 C ATOM 218 O CYS A 16 1.078 -6.491 -6.357 1.00 40.42 O ATOM 219 CB CYS A 16 1.542 -5.087 -3.227 1.00 12.32 C ATOM 220 SG CYS A 16 2.751 -4.484 -2.005 1.00 10.21 S ATOM 0 H CYS A 16 2.586 -3.107 -4.258 1.00 62.12 H new ATOM 0 HA CYS A 16 2.874 -5.815 -4.748 1.00 53.03 H new ATOM 0 HB2 CYS A 16 0.649 -4.464 -3.177 1.00 12.32 H new ATOM 0 HB3 CYS A 16 1.240 -6.098 -2.955 1.00 12.32 H new ATOM 225 N ASP A 17 -0.158 -4.773 -5.593 1.00 50.03 N ATOM 226 CA ASP A 17 -1.298 -5.067 -6.454 1.00 62.12 C ATOM 227 C ASP A 17 -1.785 -3.806 -7.160 1.00 51.34 C ATOM 228 O ASP A 17 -1.483 -2.683 -6.756 1.00 53.44 O ATOM 229 CB ASP A 17 -2.436 -5.681 -5.638 1.00 22.44 C ATOM 230 CG ASP A 17 -2.416 -7.197 -5.666 1.00 73.14 C ATOM 231 OD1 ASP A 17 -2.850 -7.777 -6.684 1.00 31.20 O ATOM 232 OD2 ASP A 17 -1.967 -7.803 -4.672 1.00 25.22 O ATOM 0 H ASP A 17 -0.286 -3.963 -4.986 1.00 50.03 H new ATOM 0 HA ASP A 17 -0.976 -5.783 -7.210 1.00 62.12 H new ATOM 0 HB2 ASP A 17 -2.365 -5.339 -4.606 1.00 22.44 H new ATOM 0 HB3 ASP A 17 -3.390 -5.326 -6.026 1.00 22.44 H new ATOM 237 N PRO A 18 -2.556 -3.993 -8.242 1.00 34.04 N ATOM 238 CA PRO A 18 -2.922 -5.325 -8.732 1.00 62.22 C ATOM 239 C PRO A 18 -1.733 -6.069 -9.331 1.00 3.14 C ATOM 240 O PRO A 18 -1.477 -7.225 -8.992 1.00 55.40 O ATOM 241 CB PRO A 18 -3.967 -5.031 -9.811 1.00 61.54 C ATOM 242 CG PRO A 18 -3.656 -3.650 -10.273 1.00 53.43 C ATOM 243 CD PRO A 18 -3.131 -2.919 -9.069 1.00 3.31 C ATOM 0 HA PRO A 18 -3.286 -5.968 -7.931 1.00 62.22 H new ATOM 0 HB2 PRO A 18 -3.902 -5.747 -10.631 1.00 61.54 H new ATOM 0 HB3 PRO A 18 -4.979 -5.096 -9.411 1.00 61.54 H new ATOM 0 HG2 PRO A 18 -2.917 -3.664 -11.074 1.00 53.43 H new ATOM 0 HG3 PRO A 18 -4.546 -3.161 -10.669 1.00 53.43 H new ATOM 0 HD2 PRO A 18 -2.380 -2.178 -9.344 1.00 3.31 H new ATOM 0 HD3 PRO A 18 -3.925 -2.388 -8.543 1.00 3.31 H new ATOM 251 N TRP A 19 -1.009 -5.399 -10.220 1.00 71.22 N ATOM 252 CA TRP A 19 0.154 -5.998 -10.865 1.00 41.43 C ATOM 253 C TRP A 19 1.374 -5.092 -10.736 1.00 61.32 C ATOM 254 O TRP A 19 2.107 -5.158 -9.748 1.00 73.31 O ATOM 255 CB TRP A 19 -0.140 -6.271 -12.341 1.00 42.33 C ATOM 256 CG TRP A 19 -1.173 -7.336 -12.554 1.00 43.32 C ATOM 257 CD1 TRP A 19 -2.509 -7.151 -12.768 1.00 2.41 C ATOM 258 CD2 TRP A 19 -0.954 -8.750 -12.572 1.00 23.53 C ATOM 259 NE1 TRP A 19 -3.134 -8.365 -12.917 1.00 64.32 N ATOM 260 CE2 TRP A 19 -2.201 -9.362 -12.802 1.00 75.30 C ATOM 261 CE3 TRP A 19 0.175 -9.560 -12.418 1.00 11.15 C ATOM 262 CZ2 TRP A 19 -2.349 -10.745 -12.880 1.00 13.41 C ATOM 263 CZ3 TRP A 19 0.026 -10.932 -12.495 1.00 5.42 C ATOM 264 CH2 TRP A 19 -1.228 -11.513 -12.725 1.00 44.21 C ATOM 0 H TRP A 19 -1.206 -4.441 -10.511 1.00 71.22 H new ATOM 0 HA TRP A 19 0.371 -6.942 -10.365 1.00 41.43 H new ATOM 0 HB2 TRP A 19 -0.477 -5.348 -12.814 1.00 42.33 H new ATOM 0 HB3 TRP A 19 0.783 -6.566 -12.840 1.00 42.33 H new ATOM 0 HD1 TRP A 19 -3.002 -6.191 -12.813 1.00 2.41 H new ATOM 0 HE1 TRP A 19 -4.131 -8.502 -13.086 1.00 64.32 H new ATOM 0 HE3 TRP A 19 1.146 -9.122 -12.242 1.00 11.15 H new ATOM 0 HZ2 TRP A 19 -3.315 -11.195 -13.057 1.00 13.41 H new ATOM 0 HZ3 TRP A 19 0.891 -11.567 -12.376 1.00 5.42 H new ATOM 0 HH2 TRP A 19 -1.311 -12.588 -12.781 1.00 44.21 H new ATOM 275 N LEU A 20 1.587 -4.247 -11.739 1.00 22.51 N ATOM 276 CA LEU A 20 2.720 -3.328 -11.737 1.00 15.32 C ATOM 277 C LEU A 20 2.271 -1.911 -12.082 1.00 21.20 C ATOM 278 O LEU A 20 1.201 -1.710 -12.657 1.00 50.00 O ATOM 279 CB LEU A 20 3.783 -3.795 -12.732 1.00 1.10 C ATOM 280 CG LEU A 20 3.263 -4.424 -14.025 1.00 15.02 C ATOM 281 CD1 LEU A 20 2.492 -3.400 -14.844 1.00 60.20 C ATOM 282 CD2 LEU A 20 4.412 -5.003 -14.836 1.00 71.55 C ATOM 0 H LEU A 20 0.990 -4.179 -12.564 1.00 22.51 H new ATOM 0 HA LEU A 20 3.149 -3.320 -10.735 1.00 15.32 H new ATOM 0 HB2 LEU A 20 4.408 -2.941 -12.993 1.00 1.10 H new ATOM 0 HB3 LEU A 20 4.426 -4.519 -12.232 1.00 1.10 H new ATOM 0 HG LEU A 20 2.584 -5.236 -13.764 1.00 15.02 H new ATOM 0 HD11 LEU A 20 2.130 -3.865 -15.761 1.00 60.20 H new ATOM 0 HD12 LEU A 20 1.645 -3.033 -14.264 1.00 60.20 H new ATOM 0 HD13 LEU A 20 3.148 -2.567 -15.095 1.00 60.20 H new ATOM 0 HD21 LEU A 20 4.023 -5.446 -15.753 1.00 71.55 H new ATOM 0 HD22 LEU A 20 5.116 -4.210 -15.087 1.00 71.55 H new ATOM 0 HD23 LEU A 20 4.921 -5.768 -14.250 1.00 71.55 H new ATOM 294 N CYS A 21 3.097 -0.932 -11.729 1.00 63.11 N ATOM 295 CA CYS A 21 2.788 0.466 -12.002 1.00 51.05 C ATOM 296 C CYS A 21 3.334 0.888 -13.364 1.00 31.14 C ATOM 297 O CYS A 21 4.524 0.739 -13.641 1.00 44.23 O ATOM 298 CB CYS A 21 3.369 1.362 -10.907 1.00 43.44 C ATOM 299 SG CYS A 21 2.257 1.618 -9.487 1.00 65.41 S ATOM 0 H CYS A 21 3.986 -1.082 -11.253 1.00 63.11 H new ATOM 0 HA CYS A 21 1.704 0.577 -12.015 1.00 51.05 H new ATOM 0 HB2 CYS A 21 4.301 0.924 -10.550 1.00 43.44 H new ATOM 0 HB3 CYS A 21 3.618 2.331 -11.339 1.00 43.44 H new ATOM 304 N THR A 22 2.455 1.416 -14.210 1.00 31.30 N ATOM 305 CA THR A 22 2.847 1.858 -15.542 1.00 3.41 C ATOM 306 C THR A 22 2.090 3.117 -15.948 1.00 54.23 C ATOM 307 O THR A 22 0.882 3.239 -15.740 1.00 23.33 O ATOM 308 CB THR A 22 2.599 0.761 -16.594 1.00 42.43 C ATOM 309 OG1 THR A 22 3.746 -0.091 -16.693 1.00 53.01 O ATOM 310 CG2 THR A 22 2.298 1.374 -17.954 1.00 32.12 C ATOM 0 H THR A 22 1.466 1.548 -13.996 1.00 31.30 H new ATOM 0 HA THR A 22 3.914 2.076 -15.501 1.00 3.41 H new ATOM 0 HB THR A 22 1.737 0.174 -16.278 1.00 42.43 H new ATOM 0 HG1 THR A 22 4.248 -0.063 -15.852 1.00 53.01 H new ATOM 0 HG21 THR A 22 2.126 0.580 -18.681 1.00 32.12 H new ATOM 0 HG22 THR A 22 1.408 1.999 -17.882 1.00 32.12 H new ATOM 0 HG23 THR A 22 3.144 1.982 -18.274 1.00 32.12 H new ATOM 318 N PRO A 23 2.812 4.078 -16.543 1.00 63.34 N ATOM 319 CA PRO A 23 4.250 3.944 -16.796 1.00 41.54 C ATOM 320 C PRO A 23 5.071 3.986 -15.512 1.00 40.21 C ATOM 321 O PRO A 23 4.563 4.288 -14.432 1.00 3.31 O ATOM 322 CB PRO A 23 4.569 5.157 -17.675 1.00 24.41 C ATOM 323 CG PRO A 23 3.520 6.158 -17.334 1.00 44.14 C ATOM 324 CD PRO A 23 2.282 5.368 -17.015 1.00 33.13 C ATOM 0 HA PRO A 23 4.496 2.988 -17.259 1.00 41.54 H new ATOM 0 HB2 PRO A 23 5.567 5.544 -17.469 1.00 24.41 H new ATOM 0 HB3 PRO A 23 4.540 4.898 -18.733 1.00 24.41 H new ATOM 0 HG2 PRO A 23 3.824 6.767 -16.483 1.00 44.14 H new ATOM 0 HG3 PRO A 23 3.345 6.839 -18.167 1.00 44.14 H new ATOM 0 HD2 PRO A 23 1.678 5.858 -16.251 1.00 33.13 H new ATOM 0 HD3 PRO A 23 1.647 5.245 -17.892 1.00 33.13 H new ATOM 332 N PRO A 24 6.371 3.677 -15.629 1.00 72.43 N ATOM 333 CA PRO A 24 7.290 3.673 -14.487 1.00 72.12 C ATOM 334 C PRO A 24 7.571 5.078 -13.965 1.00 32.54 C ATOM 335 O PRO A 24 8.356 5.258 -13.033 1.00 61.34 O ATOM 336 CB PRO A 24 8.565 3.050 -15.060 1.00 44.44 C ATOM 337 CG PRO A 24 8.502 3.335 -16.521 1.00 62.34 C ATOM 338 CD PRO A 24 7.044 3.307 -16.886 1.00 34.11 C ATOM 0 HA PRO A 24 6.880 3.130 -13.635 1.00 72.12 H new ATOM 0 HB2 PRO A 24 9.456 3.487 -14.609 1.00 44.44 H new ATOM 0 HB3 PRO A 24 8.603 1.978 -14.867 1.00 44.44 H new ATOM 0 HG2 PRO A 24 8.943 4.306 -16.749 1.00 62.34 H new ATOM 0 HG3 PRO A 24 9.061 2.590 -17.088 1.00 62.34 H new ATOM 0 HD2 PRO A 24 6.816 4.011 -17.686 1.00 34.11 H new ATOM 0 HD3 PRO A 24 6.735 2.321 -17.232 1.00 34.11 H new ATOM 346 N ILE A 25 6.925 6.069 -14.569 1.00 34.11 N ATOM 347 CA ILE A 25 7.105 7.457 -14.163 1.00 14.14 C ATOM 348 C ILE A 25 5.873 7.979 -13.430 1.00 4.40 C ATOM 349 O ILE A 25 5.932 8.290 -12.240 1.00 3.21 O ATOM 350 CB ILE A 25 7.392 8.365 -15.373 1.00 14.21 C ATOM 351 CG1 ILE A 25 6.937 7.687 -16.667 1.00 33.34 C ATOM 352 CG2 ILE A 25 8.873 8.706 -15.440 1.00 12.13 C ATOM 353 CD1 ILE A 25 6.938 8.609 -17.866 1.00 22.05 C ATOM 0 H ILE A 25 6.272 5.937 -15.341 1.00 34.11 H new ATOM 0 HA ILE A 25 7.963 7.481 -13.491 1.00 14.14 H new ATOM 0 HB ILE A 25 6.831 9.292 -15.254 1.00 14.21 H new ATOM 0 HG12 ILE A 25 7.589 6.838 -16.871 1.00 33.34 H new ATOM 0 HG13 ILE A 25 5.932 7.290 -16.525 1.00 33.34 H new ATOM 0 HG21 ILE A 25 9.060 9.348 -16.301 1.00 12.13 H new ATOM 0 HG22 ILE A 25 9.168 9.226 -14.528 1.00 12.13 H new ATOM 0 HG23 ILE A 25 9.453 7.789 -15.539 1.00 12.13 H new ATOM 0 HD11 ILE A 25 6.605 8.061 -18.747 1.00 22.05 H new ATOM 0 HD12 ILE A 25 6.264 9.445 -17.682 1.00 22.05 H new ATOM 0 HD13 ILE A 25 7.947 8.986 -18.034 1.00 22.05 H new ATOM 365 N ILE A 26 4.759 8.072 -14.148 1.00 63.31 N ATOM 366 CA ILE A 26 3.513 8.553 -13.565 1.00 41.43 C ATOM 367 C ILE A 26 2.307 7.890 -14.221 1.00 51.25 C ATOM 368 O ILE A 26 2.137 7.952 -15.438 1.00 53.23 O ATOM 369 CB ILE A 26 3.382 10.082 -13.702 1.00 33.23 C ATOM 370 CG1 ILE A 26 4.430 10.785 -12.837 1.00 63.12 C ATOM 371 CG2 ILE A 26 1.981 10.530 -13.313 1.00 74.34 C ATOM 372 CD1 ILE A 26 5.727 11.062 -13.566 1.00 32.13 C ATOM 0 H ILE A 26 4.694 7.821 -15.134 1.00 63.31 H new ATOM 0 HA ILE A 26 3.537 8.291 -12.507 1.00 41.43 H new ATOM 0 HB ILE A 26 3.555 10.355 -14.743 1.00 33.23 H new ATOM 0 HG12 ILE A 26 4.018 11.727 -12.474 1.00 63.12 H new ATOM 0 HG13 ILE A 26 4.639 10.170 -11.961 1.00 63.12 H new ATOM 0 HG21 ILE A 26 1.904 11.612 -13.415 1.00 74.34 H new ATOM 0 HG22 ILE A 26 1.251 10.051 -13.966 1.00 74.34 H new ATOM 0 HG23 ILE A 26 1.783 10.248 -12.279 1.00 74.34 H new ATOM 0 HD11 ILE A 26 6.423 11.562 -12.893 1.00 32.13 H new ATOM 0 HD12 ILE A 26 6.162 10.122 -13.905 1.00 32.13 H new ATOM 0 HD13 ILE A 26 5.531 11.702 -14.426 1.00 32.13 H new ATOM 384 N GLY A 27 1.470 7.256 -13.405 1.00 41.24 N ATOM 385 CA GLY A 27 0.289 6.592 -13.924 1.00 72.23 C ATOM 386 C GLY A 27 -0.491 5.868 -12.844 1.00 64.14 C ATOM 387 O GLY A 27 -0.530 6.309 -11.696 1.00 21.25 O ATOM 0 H GLY A 27 1.589 7.191 -12.394 1.00 41.24 H new ATOM 0 HA2 GLY A 27 -0.357 7.328 -14.403 1.00 72.23 H new ATOM 0 HA3 GLY A 27 0.585 5.879 -14.694 1.00 72.23 H new ATOM 391 N PHE A 28 -1.114 4.754 -13.213 1.00 73.20 N ATOM 392 CA PHE A 28 -1.899 3.968 -12.268 1.00 11.44 C ATOM 393 C PHE A 28 -1.521 2.492 -12.341 1.00 45.00 C ATOM 394 O PHE A 28 -1.255 1.960 -13.419 1.00 42.24 O ATOM 395 CB PHE A 28 -3.394 4.138 -12.548 1.00 64.12 C ATOM 396 CG PHE A 28 -3.864 5.561 -12.452 1.00 41.14 C ATOM 397 CD1 PHE A 28 -4.003 6.177 -11.219 1.00 41.10 C ATOM 398 CD2 PHE A 28 -4.166 6.283 -13.596 1.00 15.25 C ATOM 399 CE1 PHE A 28 -4.436 7.486 -11.128 1.00 52.31 C ATOM 400 CE2 PHE A 28 -4.600 7.593 -13.511 1.00 21.01 C ATOM 401 CZ PHE A 28 -4.734 8.196 -12.275 1.00 61.54 C ATOM 0 H PHE A 28 -1.091 4.375 -14.160 1.00 73.20 H new ATOM 0 HA PHE A 28 -1.681 4.331 -11.264 1.00 11.44 H new ATOM 0 HB2 PHE A 28 -3.614 3.758 -13.545 1.00 64.12 H new ATOM 0 HB3 PHE A 28 -3.959 3.529 -11.843 1.00 64.12 H new ATOM 0 HD1 PHE A 28 -3.770 5.628 -10.319 1.00 41.10 H new ATOM 0 HD2 PHE A 28 -4.061 5.817 -14.565 1.00 15.25 H new ATOM 0 HE1 PHE A 28 -4.541 7.954 -10.160 1.00 52.31 H new ATOM 0 HE2 PHE A 28 -4.834 8.144 -14.410 1.00 21.01 H new ATOM 0 HZ PHE A 28 -5.071 9.220 -12.206 1.00 61.54 H new ATOM 411 N CYS A 29 -1.497 1.835 -11.186 1.00 55.21 N ATOM 412 CA CYS A 29 -1.151 0.421 -11.117 1.00 22.11 C ATOM 413 C CYS A 29 -2.284 -0.444 -11.661 1.00 32.23 C ATOM 414 O CYS A 29 -3.437 -0.308 -11.248 1.00 23.51 O ATOM 415 CB CYS A 29 -0.837 0.021 -9.674 1.00 2.31 C ATOM 416 SG CYS A 29 0.308 -1.388 -9.525 1.00 33.21 S ATOM 0 H CYS A 29 -1.713 2.260 -10.284 1.00 55.21 H new ATOM 0 HA CYS A 29 -0.266 0.259 -11.733 1.00 22.11 H new ATOM 0 HB2 CYS A 29 -0.410 0.879 -9.155 1.00 2.31 H new ATOM 0 HB3 CYS A 29 -1.769 -0.227 -9.166 1.00 2.31 H new ATOM 421 N LEU A 30 -1.949 -1.334 -12.589 1.00 1.52 N ATOM 422 CA LEU A 30 -2.938 -2.222 -13.190 1.00 4.02 C ATOM 423 C LEU A 30 -2.340 -3.600 -13.458 1.00 12.40 C ATOM 424 O LEU A 30 -1.869 -3.879 -14.560 1.00 63.10 O ATOM 425 CB LEU A 30 -3.467 -1.621 -14.493 1.00 13.31 C ATOM 426 CG LEU A 30 -4.319 -0.359 -14.352 1.00 41.43 C ATOM 427 CD1 LEU A 30 -3.641 0.821 -15.032 1.00 11.12 C ATOM 428 CD2 LEU A 30 -5.707 -0.585 -14.932 1.00 54.23 C ATOM 0 H LEU A 30 -1.000 -1.460 -12.941 1.00 1.52 H new ATOM 0 HA LEU A 30 -3.764 -2.335 -12.488 1.00 4.02 H new ATOM 0 HB2 LEU A 30 -2.617 -1.392 -15.135 1.00 13.31 H new ATOM 0 HB3 LEU A 30 -4.059 -2.379 -15.006 1.00 13.31 H new ATOM 0 HG LEU A 30 -4.423 -0.131 -13.291 1.00 41.43 H new ATOM 0 HD11 LEU A 30 -4.262 1.710 -14.922 1.00 11.12 H new ATOM 0 HD12 LEU A 30 -2.669 0.997 -14.571 1.00 11.12 H new ATOM 0 HD13 LEU A 30 -3.506 0.602 -16.091 1.00 11.12 H new ATOM 0 HD21 LEU A 30 -6.299 0.324 -14.823 1.00 54.23 H new ATOM 0 HD22 LEU A 30 -5.623 -0.839 -15.989 1.00 54.23 H new ATOM 0 HD23 LEU A 30 -6.195 -1.402 -14.401 1.00 54.23 H new