USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Set 1.1: A 1 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ -156:sc= -0.281 (180deg=-0.602) USER MOD Single : A 1 SER N :NH3+ -178:sc= 0 (180deg=-0.00533) USER MOD Single : A 8 ASN : amide:sc= -1.32 K(o=-1.3,f=0) USER MOD Single : A 16 THR OG1 : rot 39:sc= 1.13 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -25:sc= 0.549 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot -35:sc= 1.58 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.224 0.037 -0.114 1.00 0.00 N ATOM 2 CA SER A 1 2.108 0.060 -1.273 1.00 0.00 C ATOM 3 C SER A 1 2.477 -1.357 -1.703 1.00 0.00 C ATOM 4 O SER A 1 3.655 -1.704 -1.790 1.00 0.00 O ATOM 5 CB SER A 1 3.376 0.856 -0.958 1.00 0.00 C ATOM 6 OG SER A 1 3.987 1.332 -2.145 1.00 0.00 O ATOM 0 H1 SER A 1 0.959 1.010 0.140 1.00 0.00 H new ATOM 0 H3 SER A 1 1.714 -0.409 0.688 1.00 0.00 H new ATOM 0 HA SER A 1 1.578 0.544 -2.094 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.130 1.697 -0.310 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.078 0.227 -0.411 1.00 0.00 H new ATOM 0 HG SER A 1 4.697 1.967 -1.915 1.00 0.00 H new ATOM 12 N TRP A 2 1.461 -2.169 -1.972 1.00 0.00 N ATOM 13 CA TRP A 2 1.678 -3.549 -2.393 1.00 0.00 C ATOM 14 C TRP A 2 2.764 -3.628 -3.461 1.00 0.00 C ATOM 15 O TRP A 2 2.823 -2.813 -4.381 1.00 0.00 O ATOM 16 CB TRP A 2 0.376 -4.151 -2.926 1.00 0.00 C ATOM 17 CG TRP A 2 0.531 -5.558 -3.418 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.172 -6.700 -2.761 1.00 0.00 C ATOM 19 CD2 TRP A 2 1.086 -5.972 -4.671 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.471 -7.799 -3.530 1.00 0.00 N ATOM 21 CE2 TRP A 2 1.032 -7.379 -4.707 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.622 -5.291 -5.768 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.494 -8.114 -5.795 1.00 0.00 C ATOM 24 CZ3 TRP A 2 2.081 -6.022 -6.847 1.00 0.00 C ATOM 25 CH2 TRP A 2 2.014 -7.422 -6.854 1.00 0.00 C ATOM 0 H TRP A 2 0.480 -1.897 -1.906 1.00 0.00 H new ATOM 0 HA TRP A 2 2.006 -4.121 -1.525 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.376 -4.130 -2.137 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.002 -3.528 -3.739 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.280 -6.734 -1.781 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.303 -8.770 -3.267 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.676 -4.212 -5.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.444 -9.193 -5.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.498 -5.506 -7.699 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.380 -7.965 -7.713 1.00 0.00 H new ATOM 36 N PRO A 3 3.644 -4.633 -3.338 1.00 0.00 N ATOM 37 CA PRO A 3 3.583 -5.609 -2.246 1.00 0.00 C ATOM 38 C PRO A 3 3.946 -4.996 -0.898 1.00 0.00 C ATOM 39 O PRO A 3 3.283 -5.248 0.108 1.00 0.00 O ATOM 40 CB PRO A 3 4.619 -6.660 -2.652 1.00 0.00 C ATOM 41 CG PRO A 3 5.578 -5.929 -3.527 1.00 0.00 C ATOM 42 CD PRO A 3 4.766 -4.892 -4.255 1.00 0.00 C ATOM 0 HA PRO A 3 2.578 -6.010 -2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.120 -7.080 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.153 -7.491 -3.182 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.368 -5.463 -2.937 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.063 -6.608 -4.228 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.346 -3.989 -4.446 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.419 -5.259 -5.221 1.00 0.00 H new ATOM 50 N ILE A 4 5.002 -4.189 -0.886 1.00 0.00 N ATOM 51 CA ILE A 4 5.452 -3.539 0.338 1.00 0.00 C ATOM 52 C ILE A 4 4.276 -2.960 1.117 1.00 0.00 C ATOM 53 O ILE A 4 3.217 -2.684 0.551 1.00 0.00 O ATOM 54 CB ILE A 4 6.459 -2.412 0.040 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.563 -2.919 -0.891 1.00 0.00 C ATOM 56 CG2 ILE A 4 7.054 -1.877 1.334 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.215 -4.198 -0.414 1.00 0.00 C ATOM 0 H ILE A 4 5.561 -3.970 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 4 5.943 -4.304 0.939 1.00 0.00 H new ATOM 0 HB ILE A 4 5.934 -1.598 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.143 -3.083 -1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.326 -2.147 -0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.764 -1.081 1.107 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.257 -1.483 1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.568 -2.683 1.858 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.987 -4.499 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.664 -4.034 0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.464 -4.984 -0.341 1.00 0.00 H new ATOM 69 N CYS A 5 4.468 -2.778 2.419 1.00 0.00 N ATOM 70 CA CYS A 5 3.425 -2.231 3.278 1.00 0.00 C ATOM 71 C CYS A 5 3.900 -0.955 3.966 1.00 0.00 C ATOM 72 O CYS A 5 5.060 -0.845 4.363 1.00 0.00 O ATOM 73 CB CYS A 5 3.004 -3.263 4.326 1.00 0.00 C ATOM 74 SG CYS A 5 1.475 -4.162 3.913 1.00 0.00 S ATOM 0 H CYS A 5 5.338 -3.002 2.903 1.00 0.00 H new ATOM 0 HA CYS A 5 2.566 -1.987 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.812 -3.983 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.869 -2.759 5.283 1.00 0.00 H new ATOM 79 N LYS A 6 2.995 0.008 4.105 1.00 0.00 N ATOM 80 CA LYS A 6 3.319 1.277 4.747 1.00 0.00 C ATOM 81 C LYS A 6 2.091 1.872 5.428 1.00 0.00 C ATOM 82 O LYS A 6 1.012 1.935 4.838 1.00 0.00 O ATOM 83 CB LYS A 6 3.874 2.265 3.718 1.00 0.00 C ATOM 84 CG LYS A 6 5.311 1.982 3.315 1.00 0.00 C ATOM 85 CD LYS A 6 5.387 1.326 1.947 1.00 0.00 C ATOM 86 CE LYS A 6 6.794 1.397 1.373 1.00 0.00 C ATOM 87 NZ LYS A 6 6.805 1.162 -0.098 1.00 0.00 N ATOM 0 H LYS A 6 2.031 -0.066 3.781 1.00 0.00 H new ATOM 0 HA LYS A 6 4.077 1.088 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.245 2.241 2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.812 3.274 4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.877 2.913 3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.777 1.334 4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.076 0.284 2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.690 1.817 1.268 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.225 2.375 1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.425 0.656 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.743 0.818 -0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.085 0.452 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.595 2.052 -0.593 1.00 0.00 H new ATOM 101 N ARG A 7 2.262 2.307 6.672 1.00 0.00 N ATOM 102 CA ARG A 7 1.167 2.897 7.432 1.00 0.00 C ATOM 103 C ARG A 7 0.819 4.283 6.898 1.00 0.00 C ATOM 104 O ARG A 7 -0.196 4.464 6.227 1.00 0.00 O ATOM 105 CB ARG A 7 1.538 2.988 8.914 1.00 0.00 C ATOM 106 CG ARG A 7 0.565 3.817 9.735 1.00 0.00 C ATOM 107 CD ARG A 7 0.311 3.191 11.098 1.00 0.00 C ATOM 108 NE ARG A 7 0.557 4.132 12.187 1.00 0.00 N ATOM 109 CZ ARG A 7 1.766 4.403 12.666 1.00 0.00 C ATOM 110 NH1 ARG A 7 2.834 3.807 12.154 1.00 0.00 N ATOM 111 NH2 ARG A 7 1.908 5.271 13.659 1.00 0.00 N ATOM 0 H ARG A 7 3.148 2.262 7.175 1.00 0.00 H new ATOM 0 HA ARG A 7 0.294 2.254 7.321 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.586 1.982 9.330 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.535 3.418 9.004 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.962 4.824 9.864 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.378 3.913 9.196 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.719 2.839 11.149 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.952 2.318 11.221 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.244 4.608 12.603 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.728 3.139 11.391 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.761 4.017 12.523 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.088 5.731 14.055 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.837 5.478 14.026 1.00 0.00 H new ATOM 125 N ASN A 8 1.669 5.259 7.201 1.00 0.00 N ATOM 126 CA ASN A 8 1.450 6.630 6.752 1.00 0.00 C ATOM 127 C ASN A 8 2.240 6.917 5.479 1.00 0.00 C ATOM 128 O ASN A 8 2.533 8.070 5.165 1.00 0.00 O ATOM 129 CB ASN A 8 1.852 7.618 7.849 1.00 0.00 C ATOM 130 CG ASN A 8 0.680 8.015 8.727 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.494 9.192 9.038 1.00 0.00 O ATOM 132 ND2 ASN A 8 -0.117 7.032 9.130 1.00 0.00 N ATOM 0 H ASN A 8 2.515 5.126 7.755 1.00 0.00 H new ATOM 0 HA ASN A 8 0.389 6.751 6.535 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.631 7.173 8.467 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.279 8.511 7.392 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.922 7.238 9.722 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.076 6.071 8.848 1.00 0.00 H new ATOM 139 N GLY A 9 2.582 5.860 4.749 1.00 0.00 N ATOM 140 CA GLY A 9 3.334 6.020 3.519 1.00 0.00 C ATOM 141 C GLY A 9 4.824 5.832 3.722 1.00 0.00 C ATOM 142 O GLY A 9 5.629 6.234 2.880 1.00 0.00 O ATOM 0 H GLY A 9 2.351 4.896 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.977 5.300 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.149 7.013 3.110 1.00 0.00 H new ATOM 146 N LEU A 10 5.195 5.222 4.842 1.00 0.00 N ATOM 147 CA LEU A 10 6.600 4.983 5.154 1.00 0.00 C ATOM 148 C LEU A 10 6.834 3.522 5.526 1.00 0.00 C ATOM 149 O LEU A 10 5.941 2.829 6.014 1.00 0.00 O ATOM 150 CB LEU A 10 7.049 5.891 6.300 1.00 0.00 C ATOM 151 CG LEU A 10 6.754 7.382 6.130 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.241 7.976 7.433 1.00 0.00 C ATOM 153 CD2 LEU A 10 7.997 8.122 5.657 1.00 0.00 C ATOM 0 H LEU A 10 4.543 4.884 5.549 1.00 0.00 H new ATOM 0 HA LEU A 10 7.189 5.211 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.570 5.549 7.217 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.123 5.767 6.436 1.00 0.00 H new ATOM 0 HG LEU A 10 5.979 7.495 5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.036 9.037 7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.325 7.466 7.730 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.994 7.851 8.211 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.768 9.181 5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.794 8.001 6.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.321 7.714 4.699 1.00 0.00 H new ATOM 165 N PRO A 11 8.065 3.042 5.293 1.00 0.00 N ATOM 166 CA PRO A 11 8.447 1.661 5.599 1.00 0.00 C ATOM 167 C PRO A 11 8.522 1.398 7.099 1.00 0.00 C ATOM 168 O PRO A 11 9.609 1.316 7.672 1.00 0.00 O ATOM 169 CB PRO A 11 9.832 1.526 4.963 1.00 0.00 C ATOM 170 CG PRO A 11 10.368 2.916 4.924 1.00 0.00 C ATOM 171 CD PRO A 11 9.179 3.812 4.714 1.00 0.00 C ATOM 0 HA PRO A 11 7.718 0.944 5.221 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.475 0.870 5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.768 1.098 3.963 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.883 3.162 5.853 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.092 3.033 4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.306 4.772 5.214 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.016 4.022 3.657 1.00 0.00 H new ATOM 179 N VAL A 12 7.360 1.267 7.731 1.00 0.00 N ATOM 180 CA VAL A 12 7.294 1.012 9.165 1.00 0.00 C ATOM 181 C VAL A 12 6.457 -0.226 9.466 1.00 0.00 C ATOM 182 O VAL A 12 5.952 -0.393 10.577 1.00 0.00 O ATOM 183 CB VAL A 12 6.702 2.215 9.923 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.494 3.478 9.622 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.234 2.399 9.566 1.00 0.00 C ATOM 0 H VAL A 12 6.451 1.333 7.272 1.00 0.00 H new ATOM 0 HA VAL A 12 8.317 0.846 9.504 1.00 0.00 H new ATOM 0 HB VAL A 12 6.771 2.018 10.993 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.061 4.317 10.166 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.530 3.340 9.932 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.459 3.683 8.552 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.831 3.253 10.110 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.139 2.574 8.494 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.678 1.501 9.837 1.00 0.00 H new ATOM 195 N CYS A 13 6.314 -1.093 8.469 1.00 0.00 N ATOM 196 CA CYS A 13 5.538 -2.317 8.625 1.00 0.00 C ATOM 197 C CYS A 13 6.402 -3.546 8.360 1.00 0.00 C ATOM 198 O CYS A 13 6.262 -4.572 9.025 1.00 0.00 O ATOM 199 CB CYS A 13 4.337 -2.309 7.677 1.00 0.00 C ATOM 200 SG CYS A 13 3.443 -0.723 7.622 1.00 0.00 S ATOM 0 H CYS A 13 6.726 -0.970 7.544 1.00 0.00 H new ATOM 0 HA CYS A 13 5.180 -2.362 9.653 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.679 -2.556 6.672 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.644 -3.094 7.979 1.00 0.00 H new ATOM 205 N GLY A 14 7.297 -3.434 7.382 1.00 0.00 N ATOM 206 CA GLY A 14 8.170 -4.543 7.046 1.00 0.00 C ATOM 207 C GLY A 14 7.407 -5.830 6.805 1.00 0.00 C ATOM 208 O GLY A 14 7.913 -6.919 7.078 1.00 0.00 O ATOM 0 H GLY A 14 7.432 -2.595 6.817 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.744 -4.292 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.886 -4.695 7.853 1.00 0.00 H new ATOM 212 N GLU A 15 6.186 -5.706 6.295 1.00 0.00 N ATOM 213 CA GLU A 15 5.352 -6.870 6.020 1.00 0.00 C ATOM 214 C GLU A 15 4.721 -6.773 4.634 1.00 0.00 C ATOM 215 O GLU A 15 3.556 -6.396 4.494 1.00 0.00 O ATOM 216 CB GLU A 15 4.258 -7.003 7.082 1.00 0.00 C ATOM 217 CG GLU A 15 3.466 -5.726 7.304 1.00 0.00 C ATOM 218 CD GLU A 15 2.698 -5.735 8.611 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.345 -5.736 9.679 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.450 -5.742 8.566 1.00 0.00 O ATOM 0 H GLU A 15 5.753 -4.812 6.064 1.00 0.00 H new ATOM 0 HA GLU A 15 5.987 -7.755 6.049 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.573 -7.799 6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.714 -7.306 8.025 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.146 -4.875 7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.768 -5.588 6.478 1.00 0.00 H new ATOM 227 N THR A 16 5.498 -7.114 3.611 1.00 0.00 N ATOM 228 CA THR A 16 5.017 -7.064 2.236 1.00 0.00 C ATOM 229 C THR A 16 3.782 -7.938 2.053 1.00 0.00 C ATOM 230 O THR A 16 3.863 -9.166 2.117 1.00 0.00 O ATOM 231 CB THR A 16 6.105 -7.517 1.244 1.00 0.00 C ATOM 232 OG1 THR A 16 6.406 -8.902 1.447 1.00 0.00 O ATOM 233 CG2 THR A 16 7.369 -6.688 1.411 1.00 0.00 C ATOM 0 H THR A 16 6.464 -7.428 3.709 1.00 0.00 H new ATOM 0 HA THR A 16 4.757 -6.026 2.030 1.00 0.00 H new ATOM 0 HB THR A 16 5.726 -7.372 0.232 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.580 -9.391 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.123 -7.026 0.700 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.142 -5.638 1.227 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.749 -6.805 2.426 1.00 0.00 H new ATOM 241 N CYS A 17 2.639 -7.300 1.825 1.00 0.00 N ATOM 242 CA CYS A 17 1.386 -8.019 1.633 1.00 0.00 C ATOM 243 C CYS A 17 1.324 -8.640 0.240 1.00 0.00 C ATOM 244 O CYS A 17 1.756 -8.035 -0.742 1.00 0.00 O ATOM 245 CB CYS A 17 0.197 -7.079 1.838 1.00 0.00 C ATOM 246 SG CYS A 17 0.205 -5.621 0.745 1.00 0.00 S ATOM 0 H CYS A 17 2.555 -6.285 1.769 1.00 0.00 H new ATOM 0 HA CYS A 17 1.338 -8.819 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.725 -7.636 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.188 -6.743 2.875 1.00 0.00 H new ATOM 251 N THR A 18 0.782 -9.851 0.161 1.00 0.00 N ATOM 252 CA THR A 18 0.663 -10.554 -1.110 1.00 0.00 C ATOM 253 C THR A 18 -0.787 -10.923 -1.401 1.00 0.00 C ATOM 254 O THR A 18 -1.064 -11.773 -2.248 1.00 0.00 O ATOM 255 CB THR A 18 1.520 -11.834 -1.126 1.00 0.00 C ATOM 256 OG1 THR A 18 1.508 -12.448 0.168 1.00 0.00 O ATOM 257 CG2 THR A 18 2.952 -11.522 -1.532 1.00 0.00 C ATOM 0 H THR A 18 0.418 -10.366 0.963 1.00 0.00 H new ATOM 0 HA THR A 18 1.024 -9.874 -1.882 1.00 0.00 H new ATOM 0 HB THR A 18 1.094 -12.521 -1.857 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.054 -13.262 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.538 -12.441 -1.536 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.960 -11.082 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.386 -10.818 -0.822 1.00 0.00 H new ATOM 265 N LEU A 19 -1.709 -10.280 -0.694 1.00 0.00 N ATOM 266 CA LEU A 19 -3.133 -10.540 -0.877 1.00 0.00 C ATOM 267 C LEU A 19 -3.927 -9.237 -0.896 1.00 0.00 C ATOM 268 O LEU A 19 -5.152 -9.243 -0.785 1.00 0.00 O ATOM 269 CB LEU A 19 -3.653 -11.451 0.236 1.00 0.00 C ATOM 270 CG LEU A 19 -2.759 -11.578 1.471 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.654 -10.244 2.193 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.293 -12.653 2.406 1.00 0.00 C ATOM 0 H LEU A 19 -1.497 -9.575 0.011 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.265 -11.038 -1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.628 -11.082 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.809 -12.447 -0.179 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.761 -11.871 1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.014 -10.354 3.069 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.226 -9.500 1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.647 -9.921 2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.645 -12.730 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.302 -12.390 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.315 -13.610 1.885 1.00 0.00 H new ATOM 284 N GLY A 20 -3.219 -8.121 -1.040 1.00 0.00 N ATOM 285 CA GLY A 20 -3.874 -6.826 -1.073 1.00 0.00 C ATOM 286 C GLY A 20 -4.265 -6.339 0.308 1.00 0.00 C ATOM 287 O GLY A 20 -5.321 -5.730 0.485 1.00 0.00 O ATOM 0 H GLY A 20 -2.204 -8.090 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.209 -6.098 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.764 -6.888 -1.699 1.00 0.00 H new ATOM 291 N THR A 21 -3.413 -6.608 1.292 1.00 0.00 N ATOM 292 CA THR A 21 -3.675 -6.195 2.665 1.00 0.00 C ATOM 293 C THR A 21 -2.546 -6.626 3.594 1.00 0.00 C ATOM 294 O THR A 21 -2.065 -7.757 3.520 1.00 0.00 O ATOM 295 CB THR A 21 -5.003 -6.780 3.183 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.151 -6.497 4.579 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.056 -8.284 2.958 1.00 0.00 C ATOM 0 H THR A 21 -2.535 -7.111 1.163 1.00 0.00 H new ATOM 0 HA THR A 21 -3.742 -5.107 2.661 1.00 0.00 H new ATOM 0 HB THR A 21 -5.819 -6.316 2.629 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.998 -6.871 4.901 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.003 -8.675 3.332 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.971 -8.496 1.892 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.232 -8.761 3.489 1.00 0.00 H new ATOM 305 N CYS A 22 -2.128 -5.718 4.470 1.00 0.00 N ATOM 306 CA CYS A 22 -1.055 -6.004 5.415 1.00 0.00 C ATOM 307 C CYS A 22 -1.494 -7.050 6.436 1.00 0.00 C ATOM 308 O CYS A 22 -2.576 -7.626 6.324 1.00 0.00 O ATOM 309 CB CYS A 22 -0.625 -4.723 6.133 1.00 0.00 C ATOM 310 SG CYS A 22 -0.018 -3.415 5.020 1.00 0.00 S ATOM 0 H CYS A 22 -2.516 -4.778 4.545 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.208 -6.401 4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.470 -4.337 6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.158 -4.967 6.851 1.00 0.00 H new ATOM 315 N SER A 23 -0.646 -7.289 7.432 1.00 0.00 N ATOM 316 CA SER A 23 -0.944 -8.267 8.471 1.00 0.00 C ATOM 317 C SER A 23 -0.703 -7.677 9.857 1.00 0.00 C ATOM 318 O SER A 23 -0.400 -8.398 10.808 1.00 0.00 O ATOM 319 CB SER A 23 -0.088 -9.521 8.282 1.00 0.00 C ATOM 320 OG SER A 23 -0.585 -10.323 7.225 1.00 0.00 O ATOM 0 H SER A 23 0.252 -6.819 7.541 1.00 0.00 H new ATOM 0 HA SER A 23 -1.996 -8.539 8.389 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.942 -9.234 8.071 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.075 -10.099 9.206 1.00 0.00 H new ATOM 0 HG SER A 23 -0.020 -11.117 7.123 1.00 0.00 H new ATOM 326 N THR A 24 -0.840 -6.359 9.965 1.00 0.00 N ATOM 327 CA THR A 24 -0.637 -5.671 11.233 1.00 0.00 C ATOM 328 C THR A 24 -1.894 -4.923 11.661 1.00 0.00 C ATOM 329 O THR A 24 -1.927 -4.304 12.724 1.00 0.00 O ATOM 330 CB THR A 24 0.535 -4.675 11.150 1.00 0.00 C ATOM 331 OG1 THR A 24 0.807 -4.127 12.445 1.00 0.00 O ATOM 332 CG2 THR A 24 0.222 -3.550 10.174 1.00 0.00 C ATOM 0 H THR A 24 -1.091 -5.747 9.189 1.00 0.00 H new ATOM 0 HA THR A 24 -0.403 -6.436 11.973 1.00 0.00 H new ATOM 0 HB THR A 24 1.413 -5.212 10.792 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.004 -4.165 12.993 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.064 -2.859 10.133 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.045 -3.967 9.183 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.668 -3.017 10.507 1.00 0.00 H new ATOM 340 N GLN A 25 -2.927 -4.985 10.826 1.00 0.00 N ATOM 341 CA GLN A 25 -4.187 -4.313 11.120 1.00 0.00 C ATOM 342 C GLN A 25 -3.955 -2.846 11.464 1.00 0.00 C ATOM 343 O GLN A 25 -4.712 -2.249 12.229 1.00 0.00 O ATOM 344 CB GLN A 25 -4.905 -5.012 12.276 1.00 0.00 C ATOM 345 CG GLN A 25 -4.896 -6.529 12.169 1.00 0.00 C ATOM 346 CD GLN A 25 -5.682 -7.197 13.280 1.00 0.00 C ATOM 347 OE1 GLN A 25 -5.113 -7.650 14.273 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.999 -7.261 13.118 1.00 0.00 N ATOM 0 H GLN A 25 -2.916 -5.493 9.942 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.812 -4.364 10.229 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.435 -4.719 13.215 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.937 -4.665 12.315 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.313 -6.824 11.206 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.866 -6.885 12.193 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.429 -6.872 12.279 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.580 -7.699 13.833 1.00 0.00 H new ATOM 357 N GLY A 26 -2.901 -2.269 10.894 1.00 0.00 N ATOM 358 CA GLY A 26 -2.587 -0.876 11.153 1.00 0.00 C ATOM 359 C GLY A 26 -1.666 -0.284 10.105 1.00 0.00 C ATOM 360 O GLY A 26 -0.969 0.697 10.363 1.00 0.00 O ATOM 0 H GLY A 26 -2.259 -2.742 10.258 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.511 -0.299 11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.120 -0.789 12.134 1.00 0.00 H new ATOM 364 N CYS A 27 -1.660 -0.883 8.919 1.00 0.00 N ATOM 365 CA CYS A 27 -0.816 -0.412 7.827 1.00 0.00 C ATOM 366 C CYS A 27 -1.601 -0.348 6.521 1.00 0.00 C ATOM 367 O CYS A 27 -2.775 -0.717 6.469 1.00 0.00 O ATOM 368 CB CYS A 27 0.398 -1.328 7.662 1.00 0.00 C ATOM 369 SG CYS A 27 1.800 -0.908 8.746 1.00 0.00 S ATOM 0 H CYS A 27 -2.231 -1.697 8.689 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.473 0.593 8.073 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.094 -2.356 7.861 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.730 -1.289 6.625 1.00 0.00 H new ATOM 374 N THR A 28 -0.945 0.122 5.464 1.00 0.00 N ATOM 375 CA THR A 28 -1.580 0.235 4.158 1.00 0.00 C ATOM 376 C THR A 28 -0.641 -0.222 3.048 1.00 0.00 C ATOM 377 O THR A 28 0.507 0.217 2.972 1.00 0.00 O ATOM 378 CB THR A 28 -2.027 1.682 3.873 1.00 0.00 C ATOM 379 OG1 THR A 28 -0.972 2.401 3.224 1.00 0.00 O ATOM 380 CG2 THR A 28 -2.413 2.392 5.162 1.00 0.00 C ATOM 0 H THR A 28 0.027 0.431 5.488 1.00 0.00 H new ATOM 0 HA THR A 28 -2.457 -0.412 4.177 1.00 0.00 H new ATOM 0 HB THR A 28 -2.899 1.648 3.220 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.107 2.097 3.571 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.725 3.412 4.936 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.235 1.858 5.639 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.556 2.415 5.835 1.00 0.00 H new ATOM 388 N CYS A 29 -1.135 -1.106 2.188 1.00 0.00 N ATOM 389 CA CYS A 29 -0.340 -1.624 1.081 1.00 0.00 C ATOM 390 C CYS A 29 -0.066 -0.532 0.050 1.00 0.00 C ATOM 391 O CYS A 29 -0.851 -0.329 -0.876 1.00 0.00 O ATOM 392 CB CYS A 29 -1.058 -2.799 0.415 1.00 0.00 C ATOM 393 SG CYS A 29 -1.132 -4.303 1.441 1.00 0.00 S ATOM 0 H CYS A 29 -2.083 -1.479 2.236 1.00 0.00 H new ATOM 0 HA CYS A 29 0.613 -1.969 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.074 -2.494 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.553 -3.036 -0.522 1.00 0.00 H new TER 398 CYS A 29