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+ -152:sc= 0.514 (180deg=0.116) USER MOD Single : A 4 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.23) 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= -0.277 X(o=-0.28,f=-5.2e-05) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 22 THR OG1 : rot 25:sc= 0.0152 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.447 -0.083 -0.027 1.00 30.51 N ATOM 2 CA CYS A 1 2.200 -0.085 -1.275 1.00 62.51 C ATOM 3 C CYS A 1 1.288 0.214 -2.461 1.00 61.23 C ATOM 4 O CYS A 1 1.016 -0.661 -3.284 1.00 43.24 O ATOM 5 CB CYS A 1 2.890 -1.436 -1.476 1.00 64.04 C ATOM 6 SG CYS A 1 1.812 -2.874 -1.178 1.00 3.23 S ATOM 0 H1 CYS A 1 2.075 0.186 0.757 1.00 30.51 H new ATOM 0 H2 CYS A 1 0.666 0.600 -0.094 1.00 30.51 H new ATOM 0 H3 CYS A 1 1.062 -1.033 0.148 1.00 30.51 H new ATOM 0 HA CYS A 1 2.957 0.697 -1.215 1.00 62.51 H new ATOM 0 HB2 CYS A 1 3.273 -1.488 -2.495 1.00 64.04 H new ATOM 0 HB3 CYS A 1 3.750 -1.496 -0.809 1.00 64.04 H new ATOM 11 N ILE A 2 0.820 1.455 -2.542 1.00 35.43 N ATOM 12 CA ILE A 2 -0.060 1.869 -3.627 1.00 53.43 C ATOM 13 C ILE A 2 -1.377 1.102 -3.591 1.00 74.22 C ATOM 14 O ILE A 2 -1.416 -0.098 -3.862 1.00 21.14 O ATOM 15 CB ILE A 2 0.604 1.662 -5.001 1.00 43.11 C ATOM 16 CG1 ILE A 2 1.952 2.384 -5.054 1.00 23.00 C ATOM 17 CG2 ILE A 2 -0.311 2.155 -6.112 1.00 2.31 C ATOM 18 CD1 ILE A 2 1.839 3.886 -4.920 1.00 52.54 C ATOM 0 H ILE A 2 1.036 2.191 -1.869 1.00 35.43 H new ATOM 0 HA ILE A 2 -0.257 2.931 -3.484 1.00 53.43 H new ATOM 0 HB ILE A 2 0.778 0.596 -5.147 1.00 43.11 H new ATOM 0 HG12 ILE A 2 2.590 2.003 -4.257 1.00 23.00 H new ATOM 0 HG13 ILE A 2 2.445 2.148 -5.997 1.00 23.00 H new ATOM 0 HG21 ILE A 2 0.173 2.002 -7.077 1.00 2.31 H new ATOM 0 HG22 ILE A 2 -1.249 1.600 -6.084 1.00 2.31 H new ATOM 0 HG23 ILE A 2 -0.513 3.217 -5.972 1.00 2.31 H new ATOM 0 HD11 ILE A 2 2.833 4.331 -4.966 1.00 52.54 H new ATOM 0 HD12 ILE A 2 1.227 4.279 -5.732 1.00 52.54 H new ATOM 0 HD13 ILE A 2 1.375 4.132 -3.965 1.00 52.54 H new ATOM 30 N ALA A 3 -2.456 1.803 -3.257 1.00 43.10 N ATOM 31 CA ALA A 3 -3.776 1.189 -3.190 1.00 21.25 C ATOM 32 C ALA A 3 -4.177 0.601 -4.538 1.00 74.01 C ATOM 33 O ALA A 3 -3.623 0.966 -5.576 1.00 33.25 O ATOM 34 CB ALA A 3 -4.808 2.206 -2.726 1.00 73.05 C ATOM 0 H ALA A 3 -2.441 2.797 -3.029 1.00 43.10 H new ATOM 0 HA ALA A 3 -3.735 0.375 -2.467 1.00 21.25 H new ATOM 0 HB1 ALA A 3 -5.789 1.734 -2.681 1.00 73.05 H new ATOM 0 HB2 ALA A 3 -4.536 2.575 -1.737 1.00 73.05 H new ATOM 0 HB3 ALA A 3 -4.839 3.039 -3.428 1.00 73.05 H new ATOM 40 N HIS A 4 -5.144 -0.312 -4.517 1.00 2.44 N ATOM 41 CA HIS A 4 -5.619 -0.950 -5.739 1.00 34.44 C ATOM 42 C HIS A 4 -5.964 0.092 -6.798 1.00 11.22 C ATOM 43 O HIS A 4 -6.822 0.949 -6.584 1.00 34.32 O ATOM 44 CB HIS A 4 -6.843 -1.818 -5.443 1.00 13.34 C ATOM 45 CG HIS A 4 -6.532 -3.280 -5.347 1.00 53.30 C ATOM 46 ND1 HIS A 4 -5.890 -3.843 -4.265 1.00 22.21 N ATOM 47 CD2 HIS A 4 -6.781 -4.296 -6.206 1.00 50.30 C ATOM 48 CE1 HIS A 4 -5.755 -5.142 -4.463 1.00 72.42 C ATOM 49 NE2 HIS A 4 -6.288 -5.443 -5.634 1.00 12.42 N ATOM 0 H HIS A 4 -5.613 -0.626 -3.667 1.00 2.44 H new ATOM 0 HA HIS A 4 -4.819 -1.582 -6.124 1.00 34.44 H new ATOM 0 HB2 HIS A 4 -7.294 -1.489 -4.507 1.00 13.34 H new ATOM 0 HB3 HIS A 4 -7.585 -1.664 -6.226 1.00 13.34 H new ATOM 0 HD2 HIS A 4 -7.275 -4.219 -7.163 1.00 50.30 H new ATOM 0 HE1 HIS A 4 -5.288 -5.840 -3.783 1.00 72.42 H new ATOM 0 HE2 HIS A 4 -6.327 -6.375 -6.046 1.00 12.42 H new ATOM 57 N TYR A 5 -5.289 0.014 -7.939 1.00 75.03 N ATOM 58 CA TYR A 5 -5.522 0.953 -9.031 1.00 31.35 C ATOM 59 C TYR A 5 -5.220 2.383 -8.593 1.00 35.34 C ATOM 60 O TYR A 5 -5.890 3.326 -9.011 1.00 2.42 O ATOM 61 CB TYR A 5 -6.968 0.851 -9.519 1.00 11.31 C ATOM 62 CG TYR A 5 -7.493 -0.566 -9.568 1.00 64.00 C ATOM 63 CD1 TYR A 5 -6.699 -1.605 -10.039 1.00 31.25 C ATOM 64 CD2 TYR A 5 -8.782 -0.866 -9.145 1.00 44.12 C ATOM 65 CE1 TYR A 5 -7.174 -2.902 -10.086 1.00 12.40 C ATOM 66 CE2 TYR A 5 -9.264 -2.159 -9.188 1.00 34.53 C ATOM 67 CZ TYR A 5 -8.457 -3.174 -9.659 1.00 52.30 C ATOM 68 OH TYR A 5 -8.935 -4.463 -9.704 1.00 60.43 O ATOM 0 H TYR A 5 -4.576 -0.689 -8.132 1.00 75.03 H new ATOM 0 HA TYR A 5 -4.851 0.694 -9.850 1.00 31.35 H new ATOM 0 HB2 TYR A 5 -7.606 1.443 -8.863 1.00 11.31 H new ATOM 0 HB3 TYR A 5 -7.038 1.290 -10.514 1.00 11.31 H new ATOM 0 HD1 TYR A 5 -5.694 -1.395 -10.374 1.00 31.25 H new ATOM 0 HD2 TYR A 5 -9.418 -0.074 -8.776 1.00 44.12 H new ATOM 0 HE1 TYR A 5 -6.544 -3.698 -10.455 1.00 12.40 H new ATOM 0 HE2 TYR A 5 -10.268 -2.375 -8.854 1.00 34.53 H new ATOM 0 HH TYR A 5 -9.855 -4.483 -9.367 1.00 60.43 H new ATOM 78 N GLY A 6 -4.206 2.534 -7.747 1.00 2.23 N ATOM 79 CA GLY A 6 -3.831 3.851 -7.266 1.00 15.24 C ATOM 80 C GLY A 6 -2.689 4.455 -8.058 1.00 72.03 C ATOM 81 O GLY A 6 -2.015 3.760 -8.819 1.00 33.11 O ATOM 0 H GLY A 6 -3.637 1.768 -7.386 1.00 2.23 H new ATOM 0 HA2 GLY A 6 -4.695 4.513 -7.319 1.00 15.24 H new ATOM 0 HA3 GLY A 6 -3.545 3.783 -6.216 1.00 15.24 H new ATOM 85 N LYS A 7 -2.471 5.754 -7.883 1.00 22.24 N ATOM 86 CA LYS A 7 -1.403 6.453 -8.587 1.00 63.22 C ATOM 87 C LYS A 7 -0.035 6.027 -8.063 1.00 32.22 C ATOM 88 O LYS A 7 0.102 5.636 -6.903 1.00 43.40 O ATOM 89 CB LYS A 7 -1.570 7.966 -8.436 1.00 43.55 C ATOM 90 CG LYS A 7 -1.661 8.703 -9.762 1.00 0.35 C ATOM 91 CD LYS A 7 -0.370 9.439 -10.081 1.00 33.04 C ATOM 92 CE LYS A 7 -0.120 10.575 -9.101 1.00 5.11 C ATOM 93 NZ LYS A 7 0.779 11.614 -9.675 1.00 42.41 N ATOM 0 H LYS A 7 -3.021 6.344 -7.259 1.00 22.24 H new ATOM 0 HA LYS A 7 -1.466 6.190 -9.643 1.00 63.22 H new ATOM 0 HB2 LYS A 7 -2.470 8.168 -7.855 1.00 43.55 H new ATOM 0 HB3 LYS A 7 -0.728 8.361 -7.867 1.00 43.55 H new ATOM 0 HG2 LYS A 7 -1.883 7.993 -10.559 1.00 0.35 H new ATOM 0 HG3 LYS A 7 -2.487 9.413 -9.729 1.00 0.35 H new ATOM 0 HD2 LYS A 7 0.466 8.740 -10.050 1.00 33.04 H new ATOM 0 HD3 LYS A 7 -0.417 9.836 -11.095 1.00 33.04 H new ATOM 0 HE2 LYS A 7 -1.070 11.030 -8.823 1.00 5.11 H new ATOM 0 HE3 LYS A 7 0.322 10.176 -8.188 1.00 5.11 H new ATOM 0 HZ1 LYS A 7 0.925 12.371 -8.977 1.00 42.41 H new ATOM 0 HZ2 LYS A 7 1.695 11.185 -9.917 1.00 42.41 H new ATOM 0 HZ3 LYS A 7 0.346 12.013 -10.532 1.00 42.41 H new ATOM 107 N CYS A 8 0.974 6.106 -8.923 1.00 62.53 N ATOM 108 CA CYS A 8 2.332 5.729 -8.547 1.00 54.41 C ATOM 109 C CYS A 8 3.277 6.923 -8.656 1.00 73.51 C ATOM 110 O CYS A 8 3.078 7.812 -9.484 1.00 72.52 O ATOM 111 CB CYS A 8 2.831 4.587 -9.434 1.00 32.23 C ATOM 112 SG CYS A 8 3.232 3.060 -8.524 1.00 11.42 S ATOM 0 H CYS A 8 0.877 6.428 -9.886 1.00 62.53 H new ATOM 0 HA CYS A 8 2.316 5.394 -7.510 1.00 54.41 H new ATOM 0 HB2 CYS A 8 2.070 4.363 -10.182 1.00 32.23 H new ATOM 0 HB3 CYS A 8 3.718 4.920 -9.972 1.00 32.23 H new ATOM 117 N ASP A 9 4.305 6.934 -7.815 1.00 13.41 N ATOM 118 CA ASP A 9 5.282 8.017 -7.817 1.00 32.12 C ATOM 119 C ASP A 9 6.214 7.905 -9.019 1.00 51.43 C ATOM 120 O ASP A 9 6.640 8.913 -9.583 1.00 22.44 O ATOM 121 CB ASP A 9 6.096 8.000 -6.522 1.00 14.41 C ATOM 122 CG ASP A 9 5.332 8.585 -5.350 1.00 55.55 C ATOM 123 OD1 ASP A 9 4.446 9.435 -5.584 1.00 73.40 O ATOM 124 OD2 ASP A 9 5.619 8.194 -4.200 1.00 73.22 O ATOM 0 H ASP A 9 4.484 6.206 -7.123 1.00 13.41 H new ATOM 0 HA ASP A 9 4.742 8.961 -7.885 1.00 32.12 H new ATOM 0 HB2 ASP A 9 6.382 6.974 -6.290 1.00 14.41 H new ATOM 0 HB3 ASP A 9 7.018 8.563 -6.668 1.00 14.41 H new ATOM 129 N GLY A 10 6.527 6.673 -9.407 1.00 21.41 N ATOM 130 CA GLY A 10 7.408 6.452 -10.539 1.00 54.22 C ATOM 131 C GLY A 10 8.652 5.672 -10.163 1.00 53.11 C ATOM 132 O GLY A 10 8.807 4.514 -10.551 1.00 71.13 O ATOM 0 H GLY A 10 6.186 5.823 -8.957 1.00 21.41 H new ATOM 0 HA2 GLY A 10 6.867 5.913 -11.317 1.00 54.22 H new ATOM 0 HA3 GLY A 10 7.700 7.414 -10.961 1.00 54.22 H new ATOM 136 N ILE A 11 9.541 6.308 -9.407 1.00 75.40 N ATOM 137 CA ILE A 11 10.777 5.665 -8.979 1.00 41.44 C ATOM 138 C ILE A 11 10.491 4.410 -8.163 1.00 73.41 C ATOM 139 O ILE A 11 11.312 3.494 -8.105 1.00 42.21 O ATOM 140 CB ILE A 11 11.647 6.621 -8.142 1.00 4.00 C ATOM 141 CG1 ILE A 11 13.116 6.504 -8.556 1.00 73.13 C ATOM 142 CG2 ILE A 11 11.485 6.323 -6.659 1.00 15.31 C ATOM 143 CD1 ILE A 11 13.661 5.097 -8.456 1.00 63.34 C ATOM 0 H ILE A 11 9.428 7.267 -9.079 1.00 75.40 H new ATOM 0 HA ILE A 11 11.319 5.390 -9.884 1.00 41.44 H new ATOM 0 HB ILE A 11 11.317 7.643 -8.326 1.00 4.00 H new ATOM 0 HG12 ILE A 11 13.225 6.855 -9.582 1.00 73.13 H new ATOM 0 HG13 ILE A 11 13.716 7.163 -7.928 1.00 73.13 H new ATOM 0 HG21 ILE A 11 12.106 7.007 -6.080 1.00 15.31 H new ATOM 0 HG22 ILE A 11 10.441 6.452 -6.374 1.00 15.31 H new ATOM 0 HG23 ILE A 11 11.792 5.296 -6.459 1.00 15.31 H new ATOM 0 HD11 ILE A 11 14.706 5.089 -8.765 1.00 63.34 H new ATOM 0 HD12 ILE A 11 13.584 4.749 -7.426 1.00 63.34 H new ATOM 0 HD13 ILE A 11 13.086 4.437 -9.105 1.00 63.34 H new ATOM 155 N ILE A 12 9.320 4.373 -7.536 1.00 21.14 N ATOM 156 CA ILE A 12 8.924 3.228 -6.725 1.00 61.01 C ATOM 157 C ILE A 12 8.095 2.239 -7.538 1.00 42.30 C ATOM 158 O ILE A 12 6.876 2.371 -7.638 1.00 62.04 O ATOM 159 CB ILE A 12 8.115 3.666 -5.490 1.00 74.41 C ATOM 160 CG1 ILE A 12 8.783 4.864 -4.814 1.00 12.43 C ATOM 161 CG2 ILE A 12 7.974 2.509 -4.512 1.00 22.13 C ATOM 162 CD1 ILE A 12 8.095 5.299 -3.538 1.00 45.24 C ATOM 0 H ILE A 12 8.629 5.122 -7.574 1.00 21.14 H new ATOM 0 HA ILE A 12 9.842 2.743 -6.394 1.00 61.01 H new ATOM 0 HB ILE A 12 7.118 3.966 -5.814 1.00 74.41 H new ATOM 0 HG12 ILE A 12 9.820 4.613 -4.591 1.00 12.43 H new ATOM 0 HG13 ILE A 12 8.800 5.701 -5.512 1.00 12.43 H new ATOM 0 HG21 ILE A 12 7.400 2.834 -3.644 1.00 22.13 H new ATOM 0 HG22 ILE A 12 7.458 1.682 -4.999 1.00 22.13 H new ATOM 0 HG23 ILE A 12 8.963 2.181 -4.191 1.00 22.13 H new ATOM 0 HD11 ILE A 12 8.623 6.153 -3.113 1.00 45.24 H new ATOM 0 HD12 ILE A 12 7.065 5.581 -3.758 1.00 45.24 H new ATOM 0 HD13 ILE A 12 8.101 4.476 -2.823 1.00 45.24 H new ATOM 174 N ASN A 13 8.766 1.248 -8.116 1.00 31.34 N ATOM 175 CA ASN A 13 8.091 0.235 -8.919 1.00 60.12 C ATOM 176 C ASN A 13 7.614 -0.922 -8.047 1.00 71.41 C ATOM 177 O ASN A 13 7.168 -1.951 -8.554 1.00 61.24 O ATOM 178 CB ASN A 13 9.027 -0.287 -10.011 1.00 43.20 C ATOM 179 CG ASN A 13 9.371 0.778 -11.035 1.00 25.22 C ATOM 180 OD1 ASN A 13 8.891 0.744 -12.168 1.00 33.14 O ATOM 181 ND2 ASN A 13 10.208 1.730 -10.639 1.00 43.03 N ATOM 0 H ASN A 13 9.776 1.125 -8.043 1.00 31.34 H new ATOM 0 HA ASN A 13 7.221 0.697 -9.386 1.00 60.12 H new ATOM 0 HB2 ASN A 13 9.944 -0.657 -9.553 1.00 43.20 H new ATOM 0 HB3 ASN A 13 8.558 -1.133 -10.514 1.00 43.20 H new ATOM 0 HD21 ASN A 13 10.477 2.473 -11.284 1.00 43.03 H new ATOM 0 HD22 ASN A 13 10.581 1.718 -9.690 1.00 43.03 H new ATOM 188 N GLN A 14 7.711 -0.745 -6.733 1.00 72.44 N ATOM 189 CA GLN A 14 7.289 -1.775 -5.791 1.00 61.11 C ATOM 190 C GLN A 14 5.778 -1.742 -5.589 1.00 32.10 C ATOM 191 O GLN A 14 5.292 -1.373 -4.519 1.00 52.14 O ATOM 192 CB GLN A 14 7.999 -1.590 -4.449 1.00 43.20 C ATOM 193 CG GLN A 14 9.467 -1.984 -4.478 1.00 20.53 C ATOM 194 CD GLN A 14 10.374 -0.831 -4.856 1.00 44.53 C ATOM 195 OE1 GLN A 14 10.596 0.086 -4.064 1.00 23.51 O ATOM 196 NE2 GLN A 14 10.905 -0.869 -6.073 1.00 1.11 N ATOM 0 H GLN A 14 8.078 0.101 -6.297 1.00 72.44 H new ATOM 0 HA GLN A 14 7.560 -2.745 -6.207 1.00 61.11 H new ATOM 0 HB2 GLN A 14 7.917 -0.546 -4.145 1.00 43.20 H new ATOM 0 HB3 GLN A 14 7.487 -2.184 -3.692 1.00 43.20 H new ATOM 0 HG2 GLN A 14 9.757 -2.363 -3.498 1.00 20.53 H new ATOM 0 HG3 GLN A 14 9.606 -2.799 -5.189 1.00 20.53 H new ATOM 0 HE21 GLN A 14 10.694 -1.648 -6.697 1.00 1.11 H new ATOM 0 HE22 GLN A 14 11.523 -0.119 -6.383 1.00 1.11 H new ATOM 205 N CYS A 15 5.039 -2.130 -6.623 1.00 51.21 N ATOM 206 CA CYS A 15 3.582 -2.144 -6.560 1.00 65.14 C ATOM 207 C CYS A 15 3.063 -3.557 -6.311 1.00 74.03 C ATOM 208 O CYS A 15 3.057 -4.396 -7.212 1.00 60.34 O ATOM 209 CB CYS A 15 2.990 -1.592 -7.858 1.00 72.14 C ATOM 210 SG CYS A 15 1.194 -1.296 -7.789 1.00 13.34 S ATOM 0 H CYS A 15 5.425 -2.439 -7.515 1.00 51.21 H new ATOM 0 HA CYS A 15 3.272 -1.510 -5.729 1.00 65.14 H new ATOM 0 HB2 CYS A 15 3.492 -0.657 -8.105 1.00 72.14 H new ATOM 0 HB3 CYS A 15 3.201 -2.291 -8.667 1.00 72.14 H new ATOM 215 N CYS A 16 2.626 -3.813 -5.083 1.00 1.24 N ATOM 216 CA CYS A 16 2.104 -5.123 -4.713 1.00 41.13 C ATOM 217 C CYS A 16 0.972 -5.540 -5.647 1.00 74.30 C ATOM 218 O CYS A 16 1.089 -6.520 -6.383 1.00 63.11 O ATOM 219 CB CYS A 16 1.607 -5.108 -3.266 1.00 44.23 C ATOM 220 SG CYS A 16 2.831 -4.491 -2.066 1.00 45.03 S ATOM 0 H CYS A 16 2.623 -3.129 -4.326 1.00 1.24 H new ATOM 0 HA CYS A 16 2.913 -5.848 -4.804 1.00 41.13 H new ATOM 0 HB2 CYS A 16 0.712 -4.489 -3.207 1.00 44.23 H new ATOM 0 HB3 CYS A 16 1.314 -6.119 -2.983 1.00 44.23 H new ATOM 225 N ASP A 17 -0.124 -4.790 -5.611 1.00 40.11 N ATOM 226 CA ASP A 17 -1.278 -5.080 -6.455 1.00 24.44 C ATOM 227 C ASP A 17 -1.760 -3.821 -7.167 1.00 55.12 C ATOM 228 O ASP A 17 -1.447 -2.697 -6.774 1.00 54.02 O ATOM 229 CB ASP A 17 -2.412 -5.674 -5.618 1.00 24.34 C ATOM 230 CG ASP A 17 -2.358 -5.228 -4.170 1.00 24.03 C ATOM 231 OD1 ASP A 17 -1.686 -5.906 -3.365 1.00 22.30 O ATOM 232 OD2 ASP A 17 -2.988 -4.201 -3.841 1.00 42.11 O ATOM 0 H ASP A 17 -0.238 -3.976 -5.006 1.00 40.11 H new ATOM 0 HA ASP A 17 -0.973 -5.807 -7.208 1.00 24.44 H new ATOM 0 HB2 ASP A 17 -3.369 -5.382 -6.050 1.00 24.34 H new ATOM 0 HB3 ASP A 17 -2.361 -6.762 -5.662 1.00 24.34 H new ATOM 237 N PRO A 18 -2.541 -4.011 -8.242 1.00 3.14 N ATOM 238 CA PRO A 18 -2.920 -5.344 -8.719 1.00 65.11 C ATOM 239 C PRO A 18 -1.740 -6.101 -9.320 1.00 32.41 C ATOM 240 O PRO A 18 -1.489 -7.255 -8.972 1.00 33.14 O ATOM 241 CB PRO A 18 -3.970 -5.051 -9.793 1.00 41.13 C ATOM 242 CG PRO A 18 -3.652 -3.675 -10.268 1.00 72.12 C ATOM 243 CD PRO A 18 -3.113 -2.939 -9.073 1.00 42.33 C ATOM 0 HA PRO A 18 -3.283 -5.979 -7.911 1.00 65.11 H new ATOM 0 HB2 PRO A 18 -3.916 -5.773 -10.607 1.00 41.13 H new ATOM 0 HB3 PRO A 18 -4.979 -5.106 -9.385 1.00 41.13 H new ATOM 0 HG2 PRO A 18 -2.919 -3.700 -11.074 1.00 72.12 H new ATOM 0 HG3 PRO A 18 -4.541 -3.183 -10.661 1.00 72.12 H new ATOM 0 HD2 PRO A 18 -2.358 -2.206 -9.359 1.00 42.33 H new ATOM 0 HD3 PRO A 18 -3.899 -2.398 -8.546 1.00 42.33 H new ATOM 251 N TRP A 19 -1.020 -5.445 -10.222 1.00 71.34 N ATOM 252 CA TRP A 19 0.134 -6.058 -10.871 1.00 52.32 C ATOM 253 C TRP A 19 1.356 -5.150 -10.778 1.00 74.34 C ATOM 254 O TRP A 19 2.106 -5.201 -9.803 1.00 0.51 O ATOM 255 CB TRP A 19 -0.181 -6.362 -12.337 1.00 0.32 C ATOM 256 CG TRP A 19 -1.223 -7.425 -12.512 1.00 41.34 C ATOM 257 CD1 TRP A 19 -2.561 -7.236 -12.712 1.00 44.03 C ATOM 258 CD2 TRP A 19 -1.013 -8.841 -12.502 1.00 4.23 C ATOM 259 NE1 TRP A 19 -3.195 -8.450 -12.827 1.00 3.44 N ATOM 260 CE2 TRP A 19 -2.267 -9.450 -12.702 1.00 10.32 C ATOM 261 CE3 TRP A 19 0.113 -9.654 -12.345 1.00 1.33 C ATOM 262 CZ2 TRP A 19 -2.424 -10.832 -12.747 1.00 71.43 C ATOM 263 CZ3 TRP A 19 -0.045 -11.026 -12.390 1.00 5.23 C ATOM 264 CH2 TRP A 19 -1.305 -11.604 -12.590 1.00 60.14 C ATOM 0 H TRP A 19 -1.214 -4.489 -10.521 1.00 71.34 H new ATOM 0 HA TRP A 19 0.358 -6.991 -10.354 1.00 52.32 H new ATOM 0 HB2 TRP A 19 -0.519 -5.448 -12.826 1.00 0.32 H new ATOM 0 HB3 TRP A 19 0.734 -6.674 -12.841 1.00 0.32 H new ATOM 0 HD1 TRP A 19 -3.049 -6.274 -12.771 1.00 44.03 H new ATOM 0 HE1 TRP A 19 -4.194 -8.585 -12.981 1.00 3.44 H new ATOM 0 HE3 TRP A 19 1.089 -9.218 -12.191 1.00 1.33 H new ATOM 0 HZ2 TRP A 19 -3.395 -11.280 -12.900 1.00 71.43 H new ATOM 0 HZ3 TRP A 19 0.818 -11.664 -12.269 1.00 5.23 H new ATOM 0 HH2 TRP A 19 -1.395 -12.680 -12.621 1.00 60.14 H new ATOM 275 N LEU A 20 1.550 -4.321 -11.798 1.00 61.30 N ATOM 276 CA LEU A 20 2.682 -3.401 -11.831 1.00 70.50 C ATOM 277 C LEU A 20 2.225 -1.988 -12.178 1.00 20.05 C ATOM 278 O LEU A 20 1.141 -1.792 -12.728 1.00 43.24 O ATOM 279 CB LEU A 20 3.722 -3.877 -12.847 1.00 74.23 C ATOM 280 CG LEU A 20 3.170 -4.472 -14.143 1.00 70.33 C ATOM 281 CD1 LEU A 20 2.456 -3.406 -14.959 1.00 11.31 C ATOM 282 CD2 LEU A 20 4.288 -5.108 -14.956 1.00 60.53 C ATOM 0 H LEU A 20 0.939 -4.267 -12.613 1.00 61.30 H new ATOM 0 HA LEU A 20 3.134 -3.384 -10.839 1.00 70.50 H new ATOM 0 HB2 LEU A 20 4.364 -3.034 -13.102 1.00 74.23 H new ATOM 0 HB3 LEU A 20 4.354 -4.625 -12.367 1.00 74.23 H new ATOM 0 HG LEU A 20 2.448 -5.247 -13.885 1.00 70.33 H new ATOM 0 HD11 LEU A 20 2.070 -3.848 -15.877 1.00 11.31 H new ATOM 0 HD12 LEU A 20 1.629 -2.996 -14.378 1.00 11.31 H new ATOM 0 HD13 LEU A 20 3.156 -2.608 -15.207 1.00 11.31 H new ATOM 0 HD21 LEU A 20 3.877 -5.526 -15.875 1.00 60.53 H new ATOM 0 HD22 LEU A 20 5.034 -4.352 -15.203 1.00 60.53 H new ATOM 0 HD23 LEU A 20 4.755 -5.902 -14.373 1.00 60.53 H new ATOM 294 N CYS A 21 3.059 -1.006 -11.853 1.00 43.12 N ATOM 295 CA CYS A 21 2.743 0.390 -12.131 1.00 60.22 C ATOM 296 C CYS A 21 3.271 0.805 -13.501 1.00 62.35 C ATOM 297 O CYS A 21 4.458 0.655 -13.794 1.00 21.31 O ATOM 298 CB CYS A 21 3.336 1.294 -11.049 1.00 13.22 C ATOM 299 SG CYS A 21 2.215 1.608 -9.647 1.00 44.51 S ATOM 0 H CYS A 21 3.959 -1.151 -11.396 1.00 43.12 H new ATOM 0 HA CYS A 21 1.658 0.498 -12.131 1.00 60.22 H new ATOM 0 HB2 CYS A 21 4.253 0.840 -10.673 1.00 13.22 H new ATOM 0 HB3 CYS A 21 3.614 2.247 -11.499 1.00 13.22 H new ATOM 304 N THR A 22 2.381 1.328 -14.339 1.00 42.11 N ATOM 305 CA THR A 22 2.756 1.764 -15.678 1.00 61.02 C ATOM 306 C THR A 22 1.977 3.008 -16.090 1.00 30.12 C ATOM 307 O THR A 22 0.769 3.112 -15.877 1.00 32.30 O ATOM 308 CB THR A 22 2.515 0.654 -16.718 1.00 64.34 C ATOM 309 OG1 THR A 22 3.667 -0.192 -16.808 1.00 5.02 O ATOM 310 CG2 THR A 22 2.210 1.249 -18.085 1.00 11.14 C ATOM 0 H THR A 22 1.395 1.460 -14.113 1.00 42.11 H new ATOM 0 HA THR A 22 3.820 1.999 -15.647 1.00 61.02 H new ATOM 0 HB THR A 22 1.656 0.066 -16.395 1.00 64.34 H new ATOM 0 HG1 THR A 22 4.170 -0.151 -15.968 1.00 5.02 H new ATOM 0 HG21 THR A 22 2.044 0.446 -18.803 1.00 11.14 H new ATOM 0 HG22 THR A 22 1.316 1.869 -18.021 1.00 11.14 H new ATOM 0 HG23 THR A 22 3.052 1.859 -18.412 1.00 11.14 H new ATOM 318 N PRO A 23 2.682 3.976 -16.694 1.00 70.44 N ATOM 319 CA PRO A 23 4.121 3.863 -16.952 1.00 54.55 C ATOM 320 C PRO A 23 4.946 3.927 -15.672 1.00 20.11 C ATOM 321 O PRO A 23 4.437 4.221 -14.590 1.00 75.13 O ATOM 322 CB PRO A 23 4.417 5.075 -17.840 1.00 62.43 C ATOM 323 CG PRO A 23 3.354 6.062 -17.502 1.00 72.31 C ATOM 324 CD PRO A 23 2.129 5.254 -17.172 1.00 1.10 C ATOM 0 HA PRO A 23 4.380 2.908 -17.409 1.00 54.55 H new ATOM 0 HB2 PRO A 23 5.410 5.479 -17.641 1.00 62.43 H new ATOM 0 HB3 PRO A 23 4.388 4.808 -18.896 1.00 62.43 H new ATOM 0 HG2 PRO A 23 3.652 6.682 -16.657 1.00 72.31 H new ATOM 0 HG3 PRO A 23 3.165 6.734 -18.339 1.00 72.31 H new ATOM 0 HD2 PRO A 23 1.521 5.739 -16.409 1.00 1.10 H new ATOM 0 HD3 PRO A 23 1.492 5.115 -18.046 1.00 1.10 H new ATOM 332 N PRO A 24 6.252 3.645 -15.794 1.00 13.30 N ATOM 333 CA PRO A 24 7.176 3.665 -14.656 1.00 35.11 C ATOM 334 C PRO A 24 7.428 5.077 -14.138 1.00 60.15 C ATOM 335 O PRO A 24 8.098 5.265 -13.122 1.00 75.12 O ATOM 336 CB PRO A 24 8.462 3.069 -15.233 1.00 31.21 C ATOM 337 CG PRO A 24 8.386 3.347 -16.694 1.00 42.44 C ATOM 338 CD PRO A 24 6.927 3.287 -17.052 1.00 70.25 C ATOM 0 HA PRO A 24 6.782 3.116 -13.801 1.00 35.11 H new ATOM 0 HB2 PRO A 24 9.345 3.528 -14.788 1.00 31.21 H new ATOM 0 HB3 PRO A 24 8.525 1.999 -15.036 1.00 31.21 H new ATOM 0 HG2 PRO A 24 8.805 4.326 -16.927 1.00 42.44 H new ATOM 0 HG3 PRO A 24 8.957 2.612 -17.261 1.00 42.44 H new ATOM 0 HD2 PRO A 24 6.681 3.984 -17.853 1.00 70.25 H new ATOM 0 HD3 PRO A 24 6.638 2.293 -17.395 1.00 70.25 H new ATOM 346 N ILE A 25 6.888 6.066 -14.843 1.00 62.41 N ATOM 347 CA ILE A 25 7.054 7.460 -14.453 1.00 43.20 C ATOM 348 C ILE A 25 5.890 7.932 -13.589 1.00 32.33 C ATOM 349 O ILE A 25 6.052 8.180 -12.394 1.00 14.04 O ATOM 350 CB ILE A 25 7.171 8.379 -15.684 1.00 35.14 C ATOM 351 CG1 ILE A 25 8.122 7.769 -16.715 1.00 31.41 C ATOM 352 CG2 ILE A 25 7.648 9.763 -15.268 1.00 73.44 C ATOM 353 CD1 ILE A 25 8.283 8.611 -17.961 1.00 62.20 C ATOM 0 H ILE A 25 6.332 5.927 -15.687 1.00 62.41 H new ATOM 0 HA ILE A 25 7.978 7.518 -13.877 1.00 43.20 H new ATOM 0 HB ILE A 25 6.186 8.477 -16.141 1.00 35.14 H new ATOM 0 HG12 ILE A 25 9.100 7.625 -16.255 1.00 31.41 H new ATOM 0 HG13 ILE A 25 7.754 6.783 -16.998 1.00 31.41 H new ATOM 0 HG21 ILE A 25 7.726 10.401 -16.148 1.00 73.44 H new ATOM 0 HG22 ILE A 25 6.936 10.198 -14.567 1.00 73.44 H new ATOM 0 HG23 ILE A 25 8.625 9.683 -14.791 1.00 73.44 H new ATOM 0 HD11 ILE A 25 8.971 8.117 -18.647 1.00 62.20 H new ATOM 0 HD12 ILE A 25 7.314 8.734 -18.445 1.00 62.20 H new ATOM 0 HD13 ILE A 25 8.680 9.589 -17.690 1.00 62.20 H new ATOM 365 N ILE A 26 4.716 8.051 -14.201 1.00 5.24 N ATOM 366 CA ILE A 26 3.524 8.490 -13.486 1.00 61.02 C ATOM 367 C ILE A 26 2.259 7.942 -14.139 1.00 45.41 C ATOM 368 O ILE A 26 1.938 8.284 -15.276 1.00 74.13 O ATOM 369 CB ILE A 26 3.435 10.026 -13.430 1.00 2.54 C ATOM 370 CG1 ILE A 26 4.439 10.580 -12.416 1.00 41.25 C ATOM 371 CG2 ILE A 26 2.021 10.462 -13.075 1.00 44.41 C ATOM 372 CD1 ILE A 26 5.741 11.031 -13.041 1.00 24.55 C ATOM 0 H ILE A 26 4.565 7.850 -15.189 1.00 5.24 H new ATOM 0 HA ILE A 26 3.604 8.102 -12.471 1.00 61.02 H new ATOM 0 HB ILE A 26 3.682 10.426 -14.414 1.00 2.54 H new ATOM 0 HG12 ILE A 26 3.987 11.421 -11.891 1.00 41.25 H new ATOM 0 HG13 ILE A 26 4.650 9.814 -11.669 1.00 41.25 H new ATOM 0 HG21 ILE A 26 1.974 11.550 -13.039 1.00 44.41 H new ATOM 0 HG22 ILE A 26 1.326 10.093 -13.830 1.00 44.41 H new ATOM 0 HG23 ILE A 26 1.748 10.055 -12.101 1.00 44.41 H new ATOM 0 HD11 ILE A 26 6.405 11.412 -12.265 1.00 24.55 H new ATOM 0 HD12 ILE A 26 6.215 10.187 -13.542 1.00 24.55 H new ATOM 0 HD13 ILE A 26 5.542 11.819 -13.767 1.00 24.55 H new ATOM 384 N GLY A 27 1.544 7.091 -13.410 1.00 3.11 N ATOM 385 CA GLY A 27 0.322 6.511 -13.934 1.00 15.04 C ATOM 386 C GLY A 27 -0.477 5.784 -12.870 1.00 53.11 C ATOM 387 O GLY A 27 -0.535 6.220 -11.720 1.00 43.01 O ATOM 0 H GLY A 27 1.789 6.793 -12.466 1.00 3.11 H new ATOM 0 HA2 GLY A 27 -0.292 7.298 -14.371 1.00 15.04 H new ATOM 0 HA3 GLY A 27 0.568 5.816 -14.737 1.00 15.04 H new ATOM 391 N PHE A 28 -1.097 4.673 -13.254 1.00 53.20 N ATOM 392 CA PHE A 28 -1.899 3.885 -12.325 1.00 55.43 C ATOM 393 C PHE A 28 -1.519 2.409 -12.394 1.00 45.43 C ATOM 394 O PHE A 28 -1.243 1.877 -13.470 1.00 74.00 O ATOM 395 CB PHE A 28 -3.389 4.054 -12.634 1.00 45.41 C ATOM 396 CG PHE A 28 -3.858 5.479 -12.560 1.00 51.23 C ATOM 397 CD1 PHE A 28 -4.042 6.099 -11.335 1.00 0.31 C ATOM 398 CD2 PHE A 28 -4.115 6.199 -13.716 1.00 70.42 C ATOM 399 CE1 PHE A 28 -4.475 7.410 -11.264 1.00 63.14 C ATOM 400 CE2 PHE A 28 -4.548 7.510 -13.652 1.00 24.21 C ATOM 401 CZ PHE A 28 -4.727 8.116 -12.424 1.00 43.52 C ATOM 0 H PHE A 28 -1.060 4.298 -14.202 1.00 53.20 H new ATOM 0 HA PHE A 28 -1.700 4.247 -11.316 1.00 55.43 H new ATOM 0 HB2 PHE A 28 -3.592 3.664 -13.632 1.00 45.41 H new ATOM 0 HB3 PHE A 28 -3.968 3.452 -11.933 1.00 45.41 H new ATOM 0 HD1 PHE A 28 -3.845 5.552 -10.425 1.00 0.31 H new ATOM 0 HD2 PHE A 28 -3.975 5.730 -14.679 1.00 70.42 H new ATOM 0 HE1 PHE A 28 -4.616 7.882 -10.303 1.00 63.14 H new ATOM 0 HE2 PHE A 28 -4.746 8.059 -14.560 1.00 24.21 H new ATOM 0 HZ PHE A 28 -5.064 9.141 -12.371 1.00 43.52 H new ATOM 411 N CYS A 29 -1.504 1.754 -11.239 1.00 31.33 N ATOM 412 CA CYS A 29 -1.156 0.340 -11.165 1.00 73.24 C ATOM 413 C CYS A 29 -2.292 -0.528 -11.699 1.00 73.21 C ATOM 414 O CYS A 29 -3.443 -0.391 -11.280 1.00 64.33 O ATOM 415 CB CYS A 29 -0.834 -0.053 -9.722 1.00 61.44 C ATOM 416 SG CYS A 29 0.337 -1.441 -9.574 1.00 1.01 S ATOM 0 H CYS A 29 -1.729 2.180 -10.340 1.00 31.33 H new ATOM 0 HA CYS A 29 -0.274 0.176 -11.784 1.00 73.24 H new ATOM 0 HB2 CYS A 29 -0.422 0.813 -9.204 1.00 61.44 H new ATOM 0 HB3 CYS A 29 -1.761 -0.318 -9.213 1.00 61.44 H new ATOM 421 N LEU A 30 -1.962 -1.421 -12.625 1.00 62.23 N ATOM 422 CA LEU A 30 -2.953 -2.313 -13.217 1.00 14.21 C ATOM 423 C LEU A 30 -2.362 -3.697 -13.465 1.00 51.45 C ATOM 424 O LEU A 30 -1.942 -4.013 -14.578 1.00 50.44 O ATOM 425 CB LEU A 30 -3.477 -1.726 -14.529 1.00 31.20 C ATOM 426 CG LEU A 30 -4.315 -0.453 -14.408 1.00 4.42 C ATOM 427 CD1 LEU A 30 -3.697 0.672 -15.224 1.00 42.10 C ATOM 428 CD2 LEU A 30 -5.747 -0.712 -14.852 1.00 2.20 C ATOM 0 H LEU A 30 -1.015 -1.547 -12.983 1.00 62.23 H new ATOM 0 HA LEU A 30 -3.781 -2.413 -12.515 1.00 14.21 H new ATOM 0 HB2 LEU A 30 -2.625 -1.516 -15.176 1.00 31.20 H new ATOM 0 HB3 LEU A 30 -4.077 -2.486 -15.029 1.00 31.20 H new ATOM 0 HG LEU A 30 -4.330 -0.149 -13.361 1.00 4.42 H new ATOM 0 HD11 LEU A 30 -4.307 1.570 -15.126 1.00 42.10 H new ATOM 0 HD12 LEU A 30 -2.690 0.875 -14.859 1.00 42.10 H new ATOM 0 HD13 LEU A 30 -3.650 0.378 -16.273 1.00 42.10 H new ATOM 0 HD21 LEU A 30 -6.328 0.205 -14.759 1.00 2.20 H new ATOM 0 HD22 LEU A 30 -5.752 -1.041 -15.891 1.00 2.20 H new ATOM 0 HD23 LEU A 30 -6.188 -1.486 -14.224 1.00 2.20 H new