USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 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+ -172:sc= 0 (180deg=-0.0153) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0.0024) USER MOD Single : A 5 SER OG : rot -179:sc= -4.21! USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 14 GLN : amide:sc= -3.43! C(o=-3.4!,f=-5.5!) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.589 F(o=-1.7,f=-0.59) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -40:sc= 0.18 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.625 -3.887 9.380 1.00 0.00 N ATOM 2 CA TRP A 1 7.528 -4.123 7.908 1.00 0.00 C ATOM 3 C TRP A 1 6.217 -3.549 7.365 1.00 0.00 C ATOM 4 O TRP A 1 5.522 -4.184 6.599 1.00 0.00 O ATOM 5 CB TRP A 1 7.547 -5.643 7.737 1.00 0.00 C ATOM 6 CG TRP A 1 7.354 -5.978 6.293 1.00 0.00 C ATOM 7 CD1 TRP A 1 6.482 -6.895 5.816 1.00 0.00 C ATOM 8 CD2 TRP A 1 8.030 -5.413 5.132 1.00 0.00 C ATOM 9 NE1 TRP A 1 6.578 -6.929 4.436 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.520 -6.035 3.968 1.00 0.00 C ATOM 11 CE3 TRP A 1 9.027 -4.434 4.977 1.00 0.00 C ATOM 12 CZ2 TRP A 1 7.981 -5.696 2.696 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.494 -4.090 3.699 1.00 0.00 C ATOM 14 CH2 TRP A 1 8.972 -4.720 2.560 1.00 0.00 C ATOM 0 H1 TRP A 1 8.519 -4.281 9.737 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.597 -2.865 9.570 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.827 -4.350 9.859 1.00 0.00 H new ATOM 0 HA TRP A 1 8.342 -3.642 7.366 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.494 -6.049 8.093 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.759 -6.098 8.337 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.819 -7.502 6.415 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.021 -7.540 3.838 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.436 -3.943 5.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.575 -6.184 1.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.260 -3.336 3.592 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.335 -4.451 1.579 1.00 0.00 H new ATOM 27 N CYS A 2 5.872 -2.354 7.757 1.00 0.00 N ATOM 28 CA CYS A 2 4.604 -1.752 7.261 1.00 0.00 C ATOM 29 C CYS A 2 4.903 -0.589 6.307 1.00 0.00 C ATOM 30 O CYS A 2 6.005 -0.079 6.262 1.00 0.00 O ATOM 31 CB CYS A 2 3.864 -1.300 8.529 1.00 0.00 C ATOM 32 SG CYS A 2 4.154 0.456 8.895 1.00 0.00 S ATOM 0 H CYS A 2 6.411 -1.771 8.397 1.00 0.00 H new ATOM 0 HA CYS A 2 3.996 -2.449 6.684 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.795 -1.473 8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.190 -1.906 9.375 1.00 0.00 H new ATOM 37 N LYS A 3 3.933 -0.174 5.539 1.00 0.00 N ATOM 38 CA LYS A 3 4.166 0.946 4.587 1.00 0.00 C ATOM 39 C LYS A 3 3.441 2.207 5.059 1.00 0.00 C ATOM 40 O LYS A 3 2.281 2.170 5.420 1.00 0.00 O ATOM 41 CB LYS A 3 3.577 0.463 3.263 1.00 0.00 C ATOM 42 CG LYS A 3 4.552 -0.502 2.586 1.00 0.00 C ATOM 43 CD LYS A 3 3.867 -1.152 1.381 1.00 0.00 C ATOM 44 CE LYS A 3 4.741 -2.288 0.847 1.00 0.00 C ATOM 45 NZ LYS A 3 4.060 -2.744 -0.398 1.00 0.00 N ATOM 0 H LYS A 3 2.990 -0.563 5.530 1.00 0.00 H new ATOM 0 HA LYS A 3 5.223 1.200 4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.622 -0.033 3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.380 1.313 2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.447 0.032 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.873 -1.267 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.889 -1.537 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.700 -0.410 0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.754 -1.943 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.822 -3.098 1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.521 -3.607 -0.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.060 -2.944 -0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.123 -1.999 -1.121 1.00 0.00 H new ATOM 59 N GLN A 4 4.109 3.326 5.044 1.00 0.00 N ATOM 60 CA GLN A 4 3.455 4.588 5.474 1.00 0.00 C ATOM 61 C GLN A 4 2.137 4.757 4.732 1.00 0.00 C ATOM 62 O GLN A 4 2.122 4.886 3.531 1.00 0.00 O ATOM 63 CB GLN A 4 4.425 5.681 5.047 1.00 0.00 C ATOM 64 CG GLN A 4 3.963 7.028 5.605 1.00 0.00 C ATOM 65 CD GLN A 4 3.865 8.044 4.467 1.00 0.00 C ATOM 66 OE1 GLN A 4 2.974 7.971 3.645 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.753 8.997 4.383 1.00 0.00 N ATOM 0 H GLN A 4 5.082 3.419 4.752 1.00 0.00 H new ATOM 0 HA GLN A 4 3.241 4.609 6.543 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.428 5.452 5.408 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.480 5.727 3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.995 6.919 6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.664 7.380 6.362 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.502 9.059 5.073 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.698 9.680 3.627 1.00 0.00 H new ATOM 76 N SER A 5 1.032 4.761 5.414 1.00 0.00 N ATOM 77 CA SER A 5 -0.258 4.927 4.693 1.00 0.00 C ATOM 78 C SER A 5 -0.157 6.096 3.717 1.00 0.00 C ATOM 79 O SER A 5 -0.335 7.244 4.075 1.00 0.00 O ATOM 80 CB SER A 5 -1.300 5.205 5.777 1.00 0.00 C ATOM 81 OG SER A 5 -2.539 5.543 5.166 1.00 0.00 O ATOM 0 H SER A 5 0.963 4.658 6.426 1.00 0.00 H new ATOM 0 HA SER A 5 -0.524 4.046 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.423 4.328 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.964 6.019 6.419 1.00 0.00 H new ATOM 0 HG SER A 5 -3.204 5.736 5.860 1.00 0.00 H new ATOM 87 N GLY A 6 0.137 5.803 2.483 1.00 0.00 N ATOM 88 CA GLY A 6 0.264 6.879 1.462 1.00 0.00 C ATOM 89 C GLY A 6 1.502 6.618 0.595 1.00 0.00 C ATOM 90 O GLY A 6 1.821 7.386 -0.288 1.00 0.00 O ATOM 0 H GLY A 6 0.296 4.858 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.630 6.911 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.347 7.850 1.950 1.00 0.00 H new ATOM 94 N GLU A 7 2.199 5.537 0.837 1.00 0.00 N ATOM 95 CA GLU A 7 3.410 5.236 0.016 1.00 0.00 C ATOM 96 C GLU A 7 3.024 4.409 -1.201 1.00 0.00 C ATOM 97 O GLU A 7 1.868 4.143 -1.440 1.00 0.00 O ATOM 98 CB GLU A 7 4.335 4.429 0.925 1.00 0.00 C ATOM 99 CG GLU A 7 5.313 5.370 1.630 1.00 0.00 C ATOM 100 CD GLU A 7 6.613 5.446 0.828 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.777 4.639 -0.073 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.422 6.308 1.128 1.00 0.00 O ATOM 0 H GLU A 7 1.984 4.854 1.563 1.00 0.00 H new ATOM 0 HA GLU A 7 3.890 6.146 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.749 3.880 1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.883 3.691 0.339 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.874 6.363 1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.516 5.012 2.639 1.00 0.00 H new ATOM 109 N MET A 8 3.988 3.997 -1.964 1.00 0.00 N ATOM 110 CA MET A 8 3.687 3.177 -3.174 1.00 0.00 C ATOM 111 C MET A 8 3.329 1.745 -2.765 1.00 0.00 C ATOM 112 O MET A 8 4.141 1.025 -2.218 1.00 0.00 O ATOM 113 CB MET A 8 4.973 3.199 -4.001 1.00 0.00 C ATOM 114 CG MET A 8 4.739 4.000 -5.284 1.00 0.00 C ATOM 115 SD MET A 8 5.764 3.321 -6.614 1.00 0.00 S ATOM 116 CE MET A 8 5.933 4.846 -7.573 1.00 0.00 C ATOM 0 H MET A 8 4.977 4.190 -1.807 1.00 0.00 H new ATOM 0 HA MET A 8 2.839 3.566 -3.737 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.782 3.645 -3.423 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.279 2.182 -4.245 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.686 3.959 -5.564 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.985 5.049 -5.120 1.00 0.00 H new ATOM 0 HE1 MET A 8 6.541 4.654 -8.457 1.00 0.00 H new ATOM 0 HE2 MET A 8 4.947 5.194 -7.879 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.413 5.609 -6.961 1.00 0.00 H new ATOM 126 N CYS A 9 2.115 1.330 -3.013 1.00 0.00 N ATOM 127 CA CYS A 9 1.708 -0.053 -2.622 1.00 0.00 C ATOM 128 C CYS A 9 1.223 -0.855 -3.824 1.00 0.00 C ATOM 129 O CYS A 9 1.358 -0.458 -4.965 1.00 0.00 O ATOM 130 CB CYS A 9 0.546 0.140 -1.656 1.00 0.00 C ATOM 131 SG CYS A 9 -0.844 0.869 -2.558 1.00 0.00 S ATOM 0 H CYS A 9 1.390 1.885 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 9 2.547 -0.599 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.254 -0.816 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.843 0.788 -0.832 1.00 0.00 H new ATOM 136 N ASN A 10 0.642 -1.982 -3.546 1.00 0.00 N ATOM 137 CA ASN A 10 0.103 -2.856 -4.616 1.00 0.00 C ATOM 138 C ASN A 10 -1.130 -3.582 -4.078 1.00 0.00 C ATOM 139 O ASN A 10 -1.118 -4.095 -2.975 1.00 0.00 O ATOM 140 CB ASN A 10 1.223 -3.852 -4.914 1.00 0.00 C ATOM 141 CG ASN A 10 1.975 -3.420 -6.173 1.00 0.00 C ATOM 142 OD1 ASN A 10 1.496 -3.602 -7.274 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.144 -2.852 -6.057 1.00 0.00 N ATOM 0 H ASN A 10 0.515 -2.342 -2.600 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.192 -2.308 -5.511 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.910 -3.906 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.808 -4.850 -5.051 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.655 -2.561 -6.891 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.547 -2.699 -5.133 1.00 0.00 H new ATOM 150 N LEU A 11 -2.196 -3.629 -4.825 1.00 0.00 N ATOM 151 CA LEU A 11 -3.411 -4.323 -4.313 1.00 0.00 C ATOM 152 C LEU A 11 -3.227 -5.845 -4.374 1.00 0.00 C ATOM 153 O LEU A 11 -4.128 -6.599 -4.060 1.00 0.00 O ATOM 154 CB LEU A 11 -4.561 -3.859 -5.213 1.00 0.00 C ATOM 155 CG LEU A 11 -4.375 -4.401 -6.629 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.457 -5.443 -6.920 1.00 0.00 C ATOM 157 CD2 LEU A 11 -4.496 -3.249 -7.629 1.00 0.00 C ATOM 0 H LEU A 11 -2.280 -3.223 -5.757 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.610 -4.083 -3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.512 -4.203 -4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.599 -2.770 -5.235 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.392 -4.863 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.326 -5.831 -7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.377 -6.261 -6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.440 -4.980 -6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.364 -3.631 -8.641 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.481 -2.791 -7.539 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.729 -2.503 -7.419 1.00 0.00 H new ATOM 169 N LEU A 12 -2.059 -6.306 -4.751 1.00 0.00 N ATOM 170 CA LEU A 12 -1.815 -7.778 -4.800 1.00 0.00 C ATOM 171 C LEU A 12 -1.139 -8.214 -3.499 1.00 0.00 C ATOM 172 O LEU A 12 -1.671 -8.999 -2.738 1.00 0.00 O ATOM 173 CB LEU A 12 -0.868 -8.016 -5.985 1.00 0.00 C ATOM 174 CG LEU A 12 -1.365 -7.296 -7.248 1.00 0.00 C ATOM 175 CD1 LEU A 12 -2.896 -7.317 -7.310 1.00 0.00 C ATOM 176 CD2 LEU A 12 -0.863 -5.850 -7.239 1.00 0.00 C ATOM 0 H LEU A 12 -1.266 -5.726 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.740 -8.342 -4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.132 -7.663 -5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.788 -9.085 -6.181 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.977 -7.812 -8.126 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.231 -6.803 -8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.245 -8.349 -7.331 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.303 -6.814 -6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.214 -5.337 -8.134 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.243 -5.338 -6.355 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.227 -5.843 -7.221 1.00 0.00 H new ATOM 188 N ASP A 13 0.034 -7.697 -3.237 1.00 0.00 N ATOM 189 CA ASP A 13 0.757 -8.064 -1.985 1.00 0.00 C ATOM 190 C ASP A 13 1.127 -6.795 -1.208 1.00 0.00 C ATOM 191 O ASP A 13 2.275 -6.558 -0.889 1.00 0.00 O ATOM 192 CB ASP A 13 2.014 -8.803 -2.450 1.00 0.00 C ATOM 193 CG ASP A 13 2.758 -7.957 -3.484 1.00 0.00 C ATOM 194 OD1 ASP A 13 2.361 -7.983 -4.637 1.00 0.00 O ATOM 195 OD2 ASP A 13 3.714 -7.300 -3.107 1.00 0.00 O ATOM 0 H ASP A 13 0.523 -7.034 -3.839 1.00 0.00 H new ATOM 0 HA ASP A 13 0.153 -8.681 -1.320 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.663 -9.007 -1.598 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.742 -9.766 -2.882 1.00 0.00 H new ATOM 200 N GLN A 14 0.152 -5.983 -0.902 1.00 0.00 N ATOM 201 CA GLN A 14 0.417 -4.726 -0.142 1.00 0.00 C ATOM 202 C GLN A 14 0.583 -5.028 1.353 1.00 0.00 C ATOM 203 O GLN A 14 0.179 -6.067 1.839 1.00 0.00 O ATOM 204 CB GLN A 14 -0.822 -3.848 -0.415 1.00 0.00 C ATOM 205 CG GLN A 14 -1.301 -3.155 0.871 1.00 0.00 C ATOM 206 CD GLN A 14 -2.052 -4.167 1.739 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.836 -4.240 2.933 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.931 -4.958 1.184 1.00 0.00 N ATOM 0 H GLN A 14 -0.826 -6.137 -1.148 1.00 0.00 H new ATOM 0 HA GLN A 14 1.338 -4.230 -0.447 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.582 -3.098 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.625 -4.463 -0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.450 -2.749 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.951 -2.315 0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.112 -4.896 0.182 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.437 -5.637 1.753 1.00 0.00 H new ATOM 217 N ASN A 15 1.165 -4.115 2.081 1.00 0.00 N ATOM 218 CA ASN A 15 1.353 -4.322 3.544 1.00 0.00 C ATOM 219 C ASN A 15 1.276 -2.974 4.265 1.00 0.00 C ATOM 220 O ASN A 15 2.079 -2.669 5.126 1.00 0.00 O ATOM 221 CB ASN A 15 2.749 -4.933 3.689 1.00 0.00 C ATOM 222 CG ASN A 15 2.678 -6.438 3.424 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.734 -6.876 2.195 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 2.571 -7.223 4.345 1.00 0.00 N flip ATOM 0 H ASN A 15 1.521 -3.229 1.722 1.00 0.00 H new ATOM 0 HA ASN A 15 0.588 -4.967 3.977 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.438 -4.462 2.988 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.136 -4.747 4.691 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.527 -6.880 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.525 -8.225 4.159 1.00 0.00 H new ATOM 231 N CYS A 16 0.314 -2.162 3.917 1.00 0.00 N ATOM 232 CA CYS A 16 0.190 -0.837 4.583 1.00 0.00 C ATOM 233 C CYS A 16 0.314 -1.015 6.093 1.00 0.00 C ATOM 234 O CYS A 16 0.232 -2.113 6.608 1.00 0.00 O ATOM 235 CB CYS A 16 -1.202 -0.314 4.220 1.00 0.00 C ATOM 236 SG CYS A 16 -1.450 -0.372 2.425 1.00 0.00 S ATOM 0 H CYS A 16 -0.388 -2.359 3.203 1.00 0.00 H new ATOM 0 HA CYS A 16 0.967 -0.143 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.964 -0.913 4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.317 0.709 4.577 1.00 0.00 H new ATOM 241 N CYS A 17 0.526 0.049 6.806 1.00 0.00 N ATOM 242 CA CYS A 17 0.672 -0.062 8.279 1.00 0.00 C ATOM 243 C CYS A 17 -0.677 -0.325 8.950 1.00 0.00 C ATOM 244 O CYS A 17 -0.757 -1.050 9.920 1.00 0.00 O ATOM 245 CB CYS A 17 1.248 1.285 8.718 1.00 0.00 C ATOM 246 SG CYS A 17 2.531 1.012 9.966 1.00 0.00 S ATOM 0 H CYS A 17 0.605 0.995 6.432 1.00 0.00 H new ATOM 0 HA CYS A 17 1.314 -0.896 8.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.666 1.811 7.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.458 1.916 9.125 1.00 0.00 H new ATOM 251 N ASP A 18 -1.738 0.254 8.458 1.00 0.00 N ATOM 252 CA ASP A 18 -3.061 0.012 9.107 1.00 0.00 C ATOM 253 C ASP A 18 -4.229 0.357 8.173 1.00 0.00 C ATOM 254 O ASP A 18 -5.183 0.989 8.583 1.00 0.00 O ATOM 255 CB ASP A 18 -3.067 0.934 10.325 1.00 0.00 C ATOM 256 CG ASP A 18 -3.489 0.140 11.563 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.482 -0.563 11.480 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.811 0.247 12.571 1.00 0.00 O ATOM 0 H ASP A 18 -1.750 0.874 7.648 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.189 -1.039 9.368 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.076 1.363 10.475 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.753 1.765 10.162 1.00 0.00 H new ATOM 263 N GLY A 19 -4.184 -0.050 6.932 1.00 0.00 N ATOM 264 CA GLY A 19 -5.314 0.268 6.023 1.00 0.00 C ATOM 265 C GLY A 19 -5.343 -0.720 4.858 1.00 0.00 C ATOM 266 O GLY A 19 -5.514 -1.910 5.034 1.00 0.00 O ATOM 0 H GLY A 19 -3.421 -0.583 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.255 0.224 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.212 1.285 5.645 1.00 0.00 H new ATOM 270 N TYR A 20 -5.185 -0.222 3.670 1.00 0.00 N ATOM 271 CA TYR A 20 -5.207 -1.093 2.465 1.00 0.00 C ATOM 272 C TYR A 20 -4.542 -0.368 1.295 1.00 0.00 C ATOM 273 O TYR A 20 -4.286 0.816 1.358 1.00 0.00 O ATOM 274 CB TYR A 20 -6.689 -1.295 2.165 1.00 0.00 C ATOM 275 CG TYR A 20 -7.143 -2.646 2.664 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.417 -3.796 2.332 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.297 -2.750 3.451 1.00 0.00 C ATOM 278 CE1 TYR A 20 -6.845 -5.049 2.787 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.726 -4.004 3.904 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.999 -5.154 3.572 1.00 0.00 C ATOM 281 OH TYR A 20 -8.422 -6.390 4.017 1.00 0.00 O ATOM 0 H TYR A 20 -5.039 0.769 3.477 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.678 -2.034 2.619 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.274 -0.508 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.864 -1.218 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.527 -3.717 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.856 -1.863 3.709 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.284 -5.936 2.532 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.617 -4.084 4.509 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.238 -6.284 4.550 1.00 0.00 H new ATOM 291 N CYS A 21 -4.279 -1.052 0.217 1.00 0.00 N ATOM 292 CA CYS A 21 -3.655 -0.363 -0.946 1.00 0.00 C ATOM 293 C CYS A 21 -4.710 -0.098 -2.019 1.00 0.00 C ATOM 294 O CYS A 21 -5.289 -1.011 -2.574 1.00 0.00 O ATOM 295 CB CYS A 21 -2.588 -1.319 -1.480 1.00 0.00 C ATOM 296 SG CYS A 21 -1.987 -0.711 -3.071 1.00 0.00 S ATOM 0 H CYS A 21 -4.466 -2.047 0.091 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.223 0.597 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.763 -1.395 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.004 -2.320 -1.593 1.00 0.00 H new ATOM 301 N ILE A 22 -4.958 1.143 -2.326 1.00 0.00 N ATOM 302 CA ILE A 22 -5.965 1.461 -3.373 1.00 0.00 C ATOM 303 C ILE A 22 -5.259 2.079 -4.577 1.00 0.00 C ATOM 304 O ILE A 22 -4.563 3.067 -4.455 1.00 0.00 O ATOM 305 CB ILE A 22 -6.943 2.458 -2.736 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.198 3.407 -1.781 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.030 1.692 -1.973 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.024 2.753 -0.406 1.00 0.00 C ATOM 0 H ILE A 22 -4.507 1.951 -1.897 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.495 0.575 -3.721 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.405 3.054 -3.523 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.223 3.659 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.752 4.340 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.724 2.400 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.571 1.044 -2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.569 1.087 -1.192 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.495 3.437 0.258 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.003 2.524 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.450 1.833 -0.511 1.00 0.00 H new ATOM 320 N VAL A 23 -5.416 1.488 -5.731 1.00 0.00 N ATOM 321 CA VAL A 23 -4.742 2.014 -6.954 1.00 0.00 C ATOM 322 C VAL A 23 -3.232 1.755 -6.867 1.00 0.00 C ATOM 323 O VAL A 23 -2.724 0.818 -7.450 1.00 0.00 O ATOM 324 CB VAL A 23 -5.057 3.515 -6.992 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.802 4.050 -8.402 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.526 3.737 -6.624 1.00 0.00 C ATOM 0 H VAL A 23 -5.987 0.656 -5.880 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.091 1.526 -7.864 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.420 4.039 -6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.025 5.117 -8.432 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.757 3.890 -8.668 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.442 3.525 -9.111 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.751 4.803 -6.651 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.163 3.214 -7.337 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.712 3.352 -5.621 1.00 0.00 H new ATOM 336 N LEU A 24 -2.514 2.564 -6.139 1.00 0.00 N ATOM 337 CA LEU A 24 -1.046 2.348 -6.010 1.00 0.00 C ATOM 338 C LEU A 24 -0.514 3.069 -4.777 1.00 0.00 C ATOM 339 O LEU A 24 0.655 3.387 -4.690 1.00 0.00 O ATOM 340 CB LEU A 24 -0.437 2.942 -7.272 1.00 0.00 C ATOM 341 CG LEU A 24 -0.113 1.817 -8.245 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.030 1.920 -9.462 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.346 1.942 -8.681 1.00 0.00 C ATOM 0 H LEU A 24 -2.881 3.366 -5.627 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.798 1.292 -5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.132 3.646 -7.729 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.467 3.499 -7.027 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.267 0.851 -7.763 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.800 1.115 -10.160 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.069 1.837 -9.143 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.877 2.881 -9.953 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.587 1.140 -9.378 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.499 2.905 -9.168 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.994 1.871 -7.808 1.00 0.00 H new ATOM 355 N VAL A 25 -1.362 3.347 -3.832 1.00 0.00 N ATOM 356 CA VAL A 25 -0.897 4.061 -2.619 1.00 0.00 C ATOM 357 C VAL A 25 -1.542 3.480 -1.353 1.00 0.00 C ATOM 358 O VAL A 25 -2.743 3.302 -1.279 1.00 0.00 O ATOM 359 CB VAL A 25 -1.338 5.507 -2.832 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.360 6.205 -3.779 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.745 5.539 -3.438 1.00 0.00 C ATOM 0 H VAL A 25 -2.354 3.111 -3.848 1.00 0.00 H new ATOM 0 HA VAL A 25 0.180 3.969 -2.479 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.349 6.023 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.675 7.237 -3.931 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.640 6.191 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.347 5.685 -4.737 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.053 6.574 -3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.740 5.020 -4.396 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.444 5.046 -2.762 1.00 0.00 H new ATOM 371 N CYS A 26 -0.748 3.186 -0.354 1.00 0.00 N ATOM 372 CA CYS A 26 -1.304 2.622 0.912 1.00 0.00 C ATOM 373 C CYS A 26 -2.144 3.680 1.635 1.00 0.00 C ATOM 374 O CYS A 26 -1.894 4.863 1.525 1.00 0.00 O ATOM 375 CB CYS A 26 -0.083 2.249 1.756 1.00 0.00 C ATOM 376 SG CYS A 26 0.217 0.466 1.644 1.00 0.00 S ATOM 0 H CYS A 26 0.264 3.313 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.951 1.764 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.793 2.797 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.246 2.535 2.795 1.00 0.00 H new ATOM 381 N THR A 27 -3.131 3.262 2.379 1.00 0.00 N ATOM 382 CA THR A 27 -3.979 4.247 3.114 1.00 0.00 C ATOM 383 C THR A 27 -4.274 3.744 4.530 1.00 0.00 C ATOM 384 O THR A 27 -5.005 4.420 5.236 1.00 0.00 O ATOM 385 CB THR A 27 -5.269 4.351 2.296 1.00 0.00 C ATOM 386 OG1 THR A 27 -5.993 5.504 2.702 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.126 3.102 2.521 1.00 0.00 C ATOM 388 OXT THR A 27 -3.766 2.693 4.883 1.00 0.00 O ATOM 0 H THR A 27 -3.388 2.284 2.511 1.00 0.00 H new ATOM 0 HA THR A 27 -3.488 5.214 3.221 1.00 0.00 H new ATOM 0 HB THR A 27 -5.021 4.430 1.238 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.936 5.600 3.676 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.043 3.180 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.570 2.218 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.375 3.018 3.579 1.00 0.00 H new TER 396 THR A 27