USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= -0.0398 (180deg=-0.749) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 5 SER OG : rot -87:sc= 0.317 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 14 GLN : amide:sc= -7.52! C(o=-7.5!,f=-4!) USER MOD Single : A 15 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.0022) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 8.101 -2.886 10.259 1.00 0.00 N ATOM 2 CA TRP A 1 8.268 -2.406 8.858 1.00 0.00 C ATOM 3 C TRP A 1 6.970 -1.757 8.366 1.00 0.00 C ATOM 4 O TRP A 1 6.782 -0.564 8.488 1.00 0.00 O ATOM 5 CB TRP A 1 8.590 -3.661 8.045 1.00 0.00 C ATOM 6 CG TRP A 1 8.674 -3.309 6.594 1.00 0.00 C ATOM 7 CD1 TRP A 1 8.009 -3.941 5.600 1.00 0.00 C ATOM 8 CD2 TRP A 1 9.457 -2.257 5.959 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.331 -3.341 4.396 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.221 -2.299 4.565 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.338 -1.281 6.454 1.00 0.00 C ATOM 12 CZ2 TRP A 1 9.839 -1.403 3.692 1.00 0.00 C ATOM 13 CZ3 TRP A 1 10.963 -0.378 5.578 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.714 -0.439 4.199 1.00 0.00 C ATOM 0 H1 TRP A 1 8.986 -3.324 10.584 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.866 -2.082 10.876 1.00 0.00 H new ATOM 0 H3 TRP A 1 7.334 -3.587 10.297 1.00 0.00 H new ATOM 0 HA TRP A 1 9.051 -1.654 8.766 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.533 -4.092 8.380 1.00 0.00 H new ATOM 0 HB3 TRP A 1 7.820 -4.416 8.203 1.00 0.00 H new ATOM 0 HD1 TRP A 1 7.337 -4.777 5.726 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.957 -3.633 3.493 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.536 -1.225 7.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.642 -1.454 2.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.639 0.368 5.969 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.198 0.258 3.530 1.00 0.00 H new ATOM 27 N CYS A 2 6.076 -2.536 7.813 1.00 0.00 N ATOM 28 CA CYS A 2 4.786 -1.972 7.312 1.00 0.00 C ATOM 29 C CYS A 2 5.044 -0.793 6.367 1.00 0.00 C ATOM 30 O CYS A 2 6.139 -0.276 6.289 1.00 0.00 O ATOM 31 CB CYS A 2 4.012 -1.561 8.578 1.00 0.00 C ATOM 32 SG CYS A 2 4.205 0.206 8.956 1.00 0.00 S ATOM 0 H CYS A 2 6.184 -3.542 7.686 1.00 0.00 H new ATOM 0 HA CYS A 2 4.211 -2.688 6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.954 -1.789 8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.362 -2.152 9.424 1.00 0.00 H new ATOM 37 N LYS A 3 4.046 -0.368 5.640 1.00 0.00 N ATOM 38 CA LYS A 3 4.243 0.763 4.705 1.00 0.00 C ATOM 39 C LYS A 3 3.404 1.956 5.160 1.00 0.00 C ATOM 40 O LYS A 3 2.203 1.854 5.317 1.00 0.00 O ATOM 41 CB LYS A 3 3.748 0.238 3.360 1.00 0.00 C ATOM 42 CG LYS A 3 4.647 -0.910 2.894 1.00 0.00 C ATOM 43 CD LYS A 3 5.017 -0.708 1.424 1.00 0.00 C ATOM 44 CE LYS A 3 6.531 -0.516 1.300 1.00 0.00 C ATOM 45 NZ LYS A 3 6.821 0.738 2.050 1.00 0.00 N ATOM 0 H LYS A 3 3.104 -0.759 5.657 1.00 0.00 H new ATOM 0 HA LYS A 3 5.279 1.099 4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.718 -0.107 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.753 1.040 2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.549 -0.949 3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.133 -1.863 3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.700 -1.570 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.495 0.161 1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.072 -1.363 1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.834 -0.431 0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.604 1.245 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.974 1.342 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.088 0.504 3.028 1.00 0.00 H new ATOM 59 N GLN A 4 4.019 3.086 5.370 1.00 0.00 N ATOM 60 CA GLN A 4 3.243 4.275 5.808 1.00 0.00 C ATOM 61 C GLN A 4 1.974 4.382 4.979 1.00 0.00 C ATOM 62 O GLN A 4 2.011 4.263 3.775 1.00 0.00 O ATOM 63 CB GLN A 4 4.149 5.462 5.510 1.00 0.00 C ATOM 64 CG GLN A 4 3.481 6.750 5.998 1.00 0.00 C ATOM 65 CD GLN A 4 4.388 7.944 5.699 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.475 7.783 5.181 1.00 0.00 O ATOM 67 NE2 GLN A 4 3.984 9.147 6.006 1.00 0.00 N ATOM 0 H GLN A 4 5.022 3.236 5.257 1.00 0.00 H new ATOM 0 HA GLN A 4 2.957 4.225 6.859 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.112 5.330 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.344 5.524 4.439 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.517 6.881 5.506 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.286 6.687 7.069 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.071 9.283 6.441 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.581 9.951 5.811 1.00 0.00 H new ATOM 76 N SER A 5 0.853 4.612 5.591 1.00 0.00 N ATOM 77 CA SER A 5 -0.382 4.727 4.781 1.00 0.00 C ATOM 78 C SER A 5 -0.234 5.912 3.827 1.00 0.00 C ATOM 79 O SER A 5 -0.425 7.054 4.194 1.00 0.00 O ATOM 80 CB SER A 5 -1.515 4.957 5.781 1.00 0.00 C ATOM 81 OG SER A 5 -1.919 3.707 6.323 1.00 0.00 O ATOM 0 H SER A 5 0.738 4.724 6.598 1.00 0.00 H new ATOM 0 HA SER A 5 -0.580 3.841 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.184 5.623 6.578 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.357 5.443 5.289 1.00 0.00 H new ATOM 0 HG SER A 5 -2.601 3.305 5.745 1.00 0.00 H new ATOM 87 N GLY A 6 0.128 5.639 2.608 1.00 0.00 N ATOM 88 CA GLY A 6 0.318 6.730 1.612 1.00 0.00 C ATOM 89 C GLY A 6 1.550 6.419 0.754 1.00 0.00 C ATOM 90 O GLY A 6 1.857 7.126 -0.185 1.00 0.00 O ATOM 0 H GLY A 6 0.302 4.698 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.566 6.821 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.446 7.685 2.121 1.00 0.00 H new ATOM 94 N GLU A 7 2.251 5.358 1.065 1.00 0.00 N ATOM 95 CA GLU A 7 3.454 4.995 0.261 1.00 0.00 C ATOM 96 C GLU A 7 3.026 4.262 -1.002 1.00 0.00 C ATOM 97 O GLU A 7 1.861 4.183 -1.320 1.00 0.00 O ATOM 98 CB GLU A 7 4.275 4.066 1.158 1.00 0.00 C ATOM 99 CG GLU A 7 5.341 4.875 1.899 1.00 0.00 C ATOM 100 CD GLU A 7 6.721 4.272 1.629 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.913 3.744 0.546 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.561 4.348 2.510 1.00 0.00 O ATOM 0 H GLU A 7 2.041 4.729 1.840 1.00 0.00 H new ATOM 0 HA GLU A 7 4.025 5.871 -0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.623 3.565 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.747 3.288 0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.316 5.914 1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.135 4.873 2.969 1.00 0.00 H new ATOM 109 N MET A 8 3.961 3.727 -1.717 1.00 0.00 N ATOM 110 CA MET A 8 3.615 2.988 -2.967 1.00 0.00 C ATOM 111 C MET A 8 3.169 1.561 -2.627 1.00 0.00 C ATOM 112 O MET A 8 3.874 0.826 -1.964 1.00 0.00 O ATOM 113 CB MET A 8 4.909 2.969 -3.783 1.00 0.00 C ATOM 114 CG MET A 8 5.234 4.387 -4.258 1.00 0.00 C ATOM 115 SD MET A 8 3.863 5.019 -5.255 1.00 0.00 S ATOM 116 CE MET A 8 4.859 5.797 -6.552 1.00 0.00 C ATOM 0 H MET A 8 4.956 3.765 -1.496 1.00 0.00 H new ATOM 0 HA MET A 8 2.796 3.454 -3.514 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.728 2.580 -3.177 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.802 2.303 -4.639 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.405 5.039 -3.401 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.153 4.384 -4.844 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.201 6.258 -7.289 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.500 6.560 -6.110 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.476 5.042 -7.039 1.00 0.00 H new ATOM 126 N CYS A 9 2.005 1.160 -3.070 1.00 0.00 N ATOM 127 CA CYS A 9 1.532 -0.223 -2.762 1.00 0.00 C ATOM 128 C CYS A 9 1.281 -1.005 -4.043 1.00 0.00 C ATOM 129 O CYS A 9 1.649 -0.595 -5.126 1.00 0.00 O ATOM 130 CB CYS A 9 0.225 -0.052 -1.986 1.00 0.00 C ATOM 131 SG CYS A 9 -1.101 0.462 -3.108 1.00 0.00 S ATOM 0 H CYS A 9 1.366 1.726 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 9 2.276 -0.777 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.043 -0.989 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.355 0.691 -1.199 1.00 0.00 H new ATOM 136 N ASN A 10 0.652 -2.129 -3.914 1.00 0.00 N ATOM 137 CA ASN A 10 0.362 -2.961 -5.116 1.00 0.00 C ATOM 138 C ASN A 10 -1.152 -3.130 -5.292 1.00 0.00 C ATOM 139 O ASN A 10 -1.810 -2.306 -5.894 1.00 0.00 O ATOM 140 CB ASN A 10 1.033 -4.306 -4.833 1.00 0.00 C ATOM 141 CG ASN A 10 2.446 -4.306 -5.417 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.621 -4.203 -6.616 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.468 -4.418 -4.615 1.00 0.00 N ATOM 0 H ASN A 10 0.323 -2.514 -3.029 1.00 0.00 H new ATOM 0 HA ASN A 10 0.733 -2.509 -6.036 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.072 -4.485 -3.759 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.448 -5.115 -5.270 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.415 -4.419 -4.993 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.320 -4.504 -3.609 1.00 0.00 H new ATOM 150 N LEU A 11 -1.703 -4.192 -4.772 1.00 0.00 N ATOM 151 CA LEU A 11 -3.169 -4.430 -4.905 1.00 0.00 C ATOM 152 C LEU A 11 -3.495 -5.845 -4.426 1.00 0.00 C ATOM 153 O LEU A 11 -4.543 -6.105 -3.869 1.00 0.00 O ATOM 154 CB LEU A 11 -3.477 -4.284 -6.398 1.00 0.00 C ATOM 155 CG LEU A 11 -2.395 -4.985 -7.224 1.00 0.00 C ATOM 156 CD1 LEU A 11 -3.033 -6.093 -8.063 1.00 0.00 C ATOM 157 CD2 LEU A 11 -1.724 -3.969 -8.150 1.00 0.00 C ATOM 0 H LEU A 11 -1.196 -4.911 -4.256 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.760 -3.733 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.453 -4.715 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.526 -3.229 -6.667 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.650 -5.417 -6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.263 -6.593 -8.651 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.514 -6.817 -7.405 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.777 -5.660 -8.732 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.953 -4.467 -8.739 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.469 -3.538 -8.818 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.270 -3.177 -7.554 1.00 0.00 H new ATOM 169 N LEU A 12 -2.587 -6.758 -4.632 1.00 0.00 N ATOM 170 CA LEU A 12 -2.808 -8.161 -4.185 1.00 0.00 C ATOM 171 C LEU A 12 -1.664 -8.582 -3.257 1.00 0.00 C ATOM 172 O LEU A 12 -1.637 -9.683 -2.745 1.00 0.00 O ATOM 173 CB LEU A 12 -2.791 -8.992 -5.468 1.00 0.00 C ATOM 174 CG LEU A 12 -4.167 -9.621 -5.692 1.00 0.00 C ATOM 175 CD1 LEU A 12 -4.593 -10.385 -4.437 1.00 0.00 C ATOM 176 CD2 LEU A 12 -5.186 -8.519 -5.986 1.00 0.00 C ATOM 0 H LEU A 12 -1.694 -6.590 -5.095 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.741 -8.288 -3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.526 -8.362 -6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.031 -9.771 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.118 -10.310 -6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.574 -10.832 -4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.867 -11.170 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.642 -9.698 -3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.168 -8.965 -6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.233 -7.832 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.885 -7.974 -6.881 1.00 0.00 H new ATOM 188 N ASP A 13 -0.718 -7.706 -3.042 1.00 0.00 N ATOM 189 CA ASP A 13 0.430 -8.039 -2.154 1.00 0.00 C ATOM 190 C ASP A 13 0.888 -6.786 -1.400 1.00 0.00 C ATOM 191 O ASP A 13 2.062 -6.587 -1.162 1.00 0.00 O ATOM 192 CB ASP A 13 1.529 -8.526 -3.098 1.00 0.00 C ATOM 193 CG ASP A 13 1.538 -10.054 -3.121 1.00 0.00 C ATOM 194 OD1 ASP A 13 0.763 -10.620 -3.873 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.321 -10.632 -2.386 1.00 0.00 O ATOM 0 H ASP A 13 -0.693 -6.770 -3.446 1.00 0.00 H new ATOM 0 HA ASP A 13 0.174 -8.789 -1.405 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.360 -8.137 -4.102 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.498 -8.151 -2.770 1.00 0.00 H new ATOM 200 N GLN A 14 -0.035 -5.942 -1.022 1.00 0.00 N ATOM 201 CA GLN A 14 0.341 -4.701 -0.284 1.00 0.00 C ATOM 202 C GLN A 14 0.607 -5.028 1.192 1.00 0.00 C ATOM 203 O GLN A 14 0.239 -6.075 1.685 1.00 0.00 O ATOM 204 CB GLN A 14 -0.870 -3.757 -0.452 1.00 0.00 C ATOM 205 CG GLN A 14 -1.191 -3.030 0.868 1.00 0.00 C ATOM 206 CD GLN A 14 -1.901 -3.983 1.839 1.00 0.00 C ATOM 207 OE1 GLN A 14 -2.321 -3.573 2.903 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.056 -5.243 1.523 1.00 0.00 N ATOM 0 H GLN A 14 -1.034 -6.059 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 14 1.254 -4.242 -0.663 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.660 -3.026 -1.232 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.739 -4.329 -0.777 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.271 -2.658 1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.822 -2.164 0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.705 -5.592 0.631 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.528 -5.876 2.169 1.00 0.00 H new ATOM 217 N ASN A 15 1.236 -4.127 1.894 1.00 0.00 N ATOM 218 CA ASN A 15 1.522 -4.361 3.335 1.00 0.00 C ATOM 219 C ASN A 15 1.423 -3.043 4.105 1.00 0.00 C ATOM 220 O ASN A 15 2.247 -2.744 4.945 1.00 0.00 O ATOM 221 CB ASN A 15 2.953 -4.897 3.377 1.00 0.00 C ATOM 222 CG ASN A 15 2.926 -6.411 3.586 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.180 -6.891 4.673 1.00 0.00 O ATOM 224 ND2 ASN A 15 2.626 -7.190 2.583 1.00 0.00 N ATOM 0 H ASN A 15 1.566 -3.234 1.528 1.00 0.00 H new ATOM 0 HA ASN A 15 0.816 -5.056 3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.470 -4.657 2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.508 -4.418 4.183 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.605 -8.202 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.413 -6.787 1.670 1.00 0.00 H new ATOM 231 N CYS A 16 0.420 -2.251 3.830 1.00 0.00 N ATOM 232 CA CYS A 16 0.285 -0.959 4.558 1.00 0.00 C ATOM 233 C CYS A 16 0.391 -1.218 6.062 1.00 0.00 C ATOM 234 O CYS A 16 0.261 -2.338 6.520 1.00 0.00 O ATOM 235 CB CYS A 16 -1.104 -0.414 4.211 1.00 0.00 C ATOM 236 SG CYS A 16 -1.367 -0.423 2.415 1.00 0.00 S ATOM 0 H CYS A 16 -0.305 -2.442 3.138 1.00 0.00 H new ATOM 0 HA CYS A 16 1.063 -0.249 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.869 -1.018 4.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.208 0.601 4.594 1.00 0.00 H new ATOM 241 N CYS A 17 0.641 -0.202 6.830 1.00 0.00 N ATOM 242 CA CYS A 17 0.771 -0.394 8.298 1.00 0.00 C ATOM 243 C CYS A 17 -0.581 -0.753 8.916 1.00 0.00 C ATOM 244 O CYS A 17 -0.677 -1.633 9.747 1.00 0.00 O ATOM 245 CB CYS A 17 1.277 0.948 8.827 1.00 0.00 C ATOM 246 SG CYS A 17 2.569 0.656 10.060 1.00 0.00 S ATOM 0 H CYS A 17 0.762 0.757 6.505 1.00 0.00 H new ATOM 0 HA CYS A 17 1.448 -1.210 8.549 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.670 1.550 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.455 1.510 9.271 1.00 0.00 H new ATOM 251 N ASP A 18 -1.627 -0.084 8.521 1.00 0.00 N ATOM 252 CA ASP A 18 -2.964 -0.402 9.099 1.00 0.00 C ATOM 253 C ASP A 18 -4.089 0.115 8.196 1.00 0.00 C ATOM 254 O ASP A 18 -5.050 0.688 8.665 1.00 0.00 O ATOM 255 CB ASP A 18 -2.989 0.320 10.446 1.00 0.00 C ATOM 256 CG ASP A 18 -3.633 -0.584 11.501 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.827 -0.812 11.407 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.919 -1.031 12.383 1.00 0.00 O ATOM 0 H ASP A 18 -1.616 0.664 7.828 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.118 -1.476 9.200 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.975 0.583 10.748 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.548 1.252 10.360 1.00 0.00 H new ATOM 263 N GLY A 19 -3.989 -0.081 6.907 1.00 0.00 N ATOM 264 CA GLY A 19 -5.069 0.408 6.009 1.00 0.00 C ATOM 265 C GLY A 19 -5.229 -0.545 4.825 1.00 0.00 C ATOM 266 O GLY A 19 -5.594 -1.694 4.981 1.00 0.00 O ATOM 0 H GLY A 19 -3.213 -0.554 6.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.007 0.480 6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.832 1.410 5.652 1.00 0.00 H new ATOM 270 N TYR A 20 -4.973 -0.071 3.640 1.00 0.00 N ATOM 271 CA TYR A 20 -5.122 -0.929 2.434 1.00 0.00 C ATOM 272 C TYR A 20 -4.343 -0.341 1.262 1.00 0.00 C ATOM 273 O TYR A 20 -3.672 0.659 1.386 1.00 0.00 O ATOM 274 CB TYR A 20 -6.613 -0.895 2.127 1.00 0.00 C ATOM 275 CG TYR A 20 -7.266 -2.155 2.638 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.960 -3.390 2.053 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.177 -2.089 3.699 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.566 -4.558 2.528 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.783 -3.258 4.173 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.477 -4.493 3.588 1.00 0.00 C ATOM 281 OH TYR A 20 -9.076 -5.646 4.055 1.00 0.00 O ATOM 0 H TYR A 20 -4.664 0.883 3.453 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.744 -1.938 2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.070 -0.022 2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.771 -0.802 1.053 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.256 -3.441 1.235 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.412 -1.137 4.151 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.331 -5.510 2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.487 -3.208 4.990 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.680 -5.424 4.794 1.00 0.00 H new ATOM 291 N CYS A 21 -4.450 -0.942 0.117 1.00 0.00 N ATOM 292 CA CYS A 21 -3.741 -0.396 -1.074 1.00 0.00 C ATOM 293 C CYS A 21 -4.757 -0.082 -2.170 1.00 0.00 C ATOM 294 O CYS A 21 -5.345 -0.969 -2.758 1.00 0.00 O ATOM 295 CB CYS A 21 -2.777 -1.494 -1.538 1.00 0.00 C ATOM 296 SG CYS A 21 -2.266 -1.182 -3.248 1.00 0.00 S ATOM 0 H CYS A 21 -4.996 -1.787 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.204 0.524 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.903 -1.522 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.260 -2.469 -1.465 1.00 0.00 H new ATOM 301 N ILE A 22 -4.961 1.167 -2.462 1.00 0.00 N ATOM 302 CA ILE A 22 -5.932 1.524 -3.533 1.00 0.00 C ATOM 303 C ILE A 22 -5.188 2.244 -4.656 1.00 0.00 C ATOM 304 O ILE A 22 -4.295 3.027 -4.408 1.00 0.00 O ATOM 305 CB ILE A 22 -7.002 2.427 -2.888 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.517 2.993 -1.541 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.270 1.604 -2.657 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.701 3.596 -0.781 1.00 0.00 C ATOM 0 H ILE A 22 -4.501 1.956 -2.009 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.410 0.645 -3.966 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.201 3.262 -3.559 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.056 2.203 -0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.754 3.753 -1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.034 2.233 -2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.635 1.223 -3.611 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.045 0.768 -1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.356 3.996 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.143 4.398 -1.373 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.449 2.824 -0.601 1.00 0.00 H new ATOM 320 N VAL A 23 -5.524 1.956 -5.885 1.00 0.00 N ATOM 321 CA VAL A 23 -4.809 2.598 -7.027 1.00 0.00 C ATOM 322 C VAL A 23 -3.323 2.218 -6.970 1.00 0.00 C ATOM 323 O VAL A 23 -2.897 1.260 -7.584 1.00 0.00 O ATOM 324 CB VAL A 23 -5.023 4.109 -6.849 1.00 0.00 C ATOM 325 CG1 VAL A 23 -3.880 4.886 -7.510 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.348 4.509 -7.503 1.00 0.00 C ATOM 0 H VAL A 23 -6.263 1.304 -6.148 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.180 2.274 -8.000 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.045 4.344 -5.785 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.043 5.956 -7.377 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.934 4.603 -7.049 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.849 4.653 -8.574 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.506 5.581 -7.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.317 4.266 -8.565 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.166 3.965 -7.030 1.00 0.00 H new ATOM 336 N LEU A 24 -2.534 2.951 -6.236 1.00 0.00 N ATOM 337 CA LEU A 24 -1.082 2.616 -6.143 1.00 0.00 C ATOM 338 C LEU A 24 -0.486 3.168 -4.861 1.00 0.00 C ATOM 339 O LEU A 24 0.711 3.337 -4.747 1.00 0.00 O ATOM 340 CB LEU A 24 -0.441 3.287 -7.352 1.00 0.00 C ATOM 341 CG LEU A 24 -0.213 2.249 -8.442 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.966 2.671 -9.702 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.283 2.154 -8.736 1.00 0.00 C ATOM 0 H LEU A 24 -2.828 3.766 -5.697 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.915 1.539 -6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.084 4.085 -7.723 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.506 3.747 -7.068 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.579 1.276 -8.115 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.806 1.931 -10.486 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.031 2.743 -9.482 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.599 3.641 -10.038 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.454 1.412 -9.516 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.650 3.124 -9.071 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.814 1.858 -7.831 1.00 0.00 H new ATOM 355 N VAL A 25 -1.300 3.468 -3.899 1.00 0.00 N ATOM 356 CA VAL A 25 -0.753 4.020 -2.643 1.00 0.00 C ATOM 357 C VAL A 25 -1.495 3.482 -1.416 1.00 0.00 C ATOM 358 O VAL A 25 -2.708 3.362 -1.403 1.00 0.00 O ATOM 359 CB VAL A 25 -0.951 5.527 -2.764 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.151 6.118 -3.641 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.318 5.827 -3.390 1.00 0.00 C ATOM 0 H VAL A 25 -2.313 3.356 -3.928 1.00 0.00 H new ATOM 0 HA VAL A 25 0.292 3.741 -2.507 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.907 5.973 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.009 7.195 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.123 5.915 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.109 5.666 -4.632 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.451 6.906 -3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.371 5.378 -4.382 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.105 5.411 -2.761 1.00 0.00 H new ATOM 371 N CYS A 26 -0.762 3.182 -0.378 1.00 0.00 N ATOM 372 CA CYS A 26 -1.393 2.680 0.877 1.00 0.00 C ATOM 373 C CYS A 26 -2.238 3.797 1.498 1.00 0.00 C ATOM 374 O CYS A 26 -1.869 4.953 1.458 1.00 0.00 O ATOM 375 CB CYS A 26 -0.225 2.333 1.806 1.00 0.00 C ATOM 376 SG CYS A 26 0.210 0.580 1.643 1.00 0.00 S ATOM 0 H CYS A 26 0.254 3.264 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.041 1.821 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.638 2.953 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.495 2.553 2.839 1.00 0.00 H new ATOM 381 N THR A 27 -3.362 3.473 2.070 1.00 0.00 N ATOM 382 CA THR A 27 -4.210 4.534 2.690 1.00 0.00 C ATOM 383 C THR A 27 -4.365 4.276 4.191 1.00 0.00 C ATOM 384 O THR A 27 -4.270 3.126 4.587 1.00 0.00 O ATOM 385 CB THR A 27 -5.563 4.429 1.986 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.529 5.173 2.716 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.991 2.963 1.913 1.00 0.00 C ATOM 388 OXT THR A 27 -4.572 5.234 4.917 1.00 0.00 O ATOM 0 H THR A 27 -3.732 2.525 2.137 1.00 0.00 H new ATOM 0 HA THR A 27 -3.772 5.526 2.580 1.00 0.00 H new ATOM 0 HB THR A 27 -5.482 4.829 0.975 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.398 5.110 2.267 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.956 2.890 1.411 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.247 2.394 1.355 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.075 2.558 2.921 1.00 0.00 H new TER 396 THR A 27