USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 14 CYS SG : rot 129:sc= 0.922 USER MOD Set 1.2: A 17 CYS SG : rot -37:sc= -2.43 USER MOD Set 1.3: A 21 ASN : amide:sc= -3.32! K(o=-3.6!,f=-4.4) USER MOD Set 1.4: A 28 CYS SG : rot 144:sc= 1.3 USER MOD Set 1.5: A 31 CYS SG : rot -69:sc= -1.3 USER MOD Set 1.6: A 33 SER OG : rot -79:sc= 1.19 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.273 4.732 11.562 1.00 0.00 N ATOM 103 CA SER A 11 1.190 3.603 11.662 1.00 0.00 C ATOM 104 C SER A 11 0.433 2.280 11.586 1.00 0.00 C ATOM 105 O SER A 11 -0.707 2.179 12.039 1.00 0.00 O ATOM 106 CB SER A 11 1.983 3.676 12.969 1.00 0.00 C ATOM 107 OG SER A 11 1.206 3.220 14.062 1.00 0.00 O ATOM 0 HA SER A 11 1.883 3.654 10.822 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.887 3.072 12.884 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.301 4.703 13.148 1.00 0.00 H new ATOM 0 HG SER A 11 1.735 3.275 14.885 1.00 0.00 H new ATOM 113 N TRP A 12 1.076 1.270 11.012 1.00 0.00 N ATOM 114 CA TRP A 12 0.465 -0.047 10.877 1.00 0.00 C ATOM 115 C TRP A 12 1.394 -1.135 11.402 1.00 0.00 C ATOM 116 O TRP A 12 2.543 -1.243 10.975 1.00 0.00 O ATOM 117 CB TRP A 12 0.114 -0.321 9.413 1.00 0.00 C ATOM 118 CG TRP A 12 1.288 -0.200 8.489 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.826 0.954 7.995 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.066 -1.272 7.947 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.892 0.664 7.178 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.061 -0.695 7.133 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.022 -2.663 8.071 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.999 -1.462 6.447 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.953 -3.423 7.390 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.932 -2.821 6.587 1.00 0.00 C ATOM 0 H TRP A 12 2.020 1.338 10.633 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.449 -0.059 11.471 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.304 -1.324 9.328 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.662 0.376 9.096 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.466 1.948 8.214 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.465 1.349 6.685 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.273 -3.136 8.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.753 -1.000 5.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.926 -4.499 7.478 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.647 -3.442 6.069 1.00 0.00 H new ATOM 137 N ASP A 13 0.889 -1.940 12.331 1.00 0.00 N ATOM 138 CA ASP A 13 1.675 -3.021 12.915 1.00 0.00 C ATOM 139 C ASP A 13 1.625 -4.265 12.033 1.00 0.00 C ATOM 140 O ASP A 13 0.565 -4.865 11.847 1.00 0.00 O ATOM 141 CB ASP A 13 1.162 -3.353 14.317 1.00 0.00 C ATOM 142 CG ASP A 13 -0.240 -3.929 14.300 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.019 -3.565 13.395 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.559 -4.743 15.192 1.00 0.00 O ATOM 0 H ASP A 13 -0.061 -1.864 12.696 1.00 0.00 H new ATOM 0 HA ASP A 13 2.711 -2.688 12.986 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.839 -4.066 14.789 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.173 -2.450 14.928 1.00 0.00 H new ATOM 149 N CYS A 14 2.776 -4.648 11.492 1.00 0.00 N ATOM 150 CA CYS A 14 2.865 -5.819 10.629 1.00 0.00 C ATOM 151 C CYS A 14 2.391 -7.071 11.361 1.00 0.00 C ATOM 152 O CYS A 14 2.488 -7.161 12.585 1.00 0.00 O ATOM 153 CB CYS A 14 4.303 -6.013 10.143 1.00 0.00 C ATOM 154 SG CYS A 14 4.569 -7.550 9.202 1.00 0.00 S ATOM 0 H CYS A 14 3.662 -4.163 11.636 1.00 0.00 H new ATOM 0 HA CYS A 14 2.217 -5.655 9.768 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.582 -5.164 9.518 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.970 -6.007 11.005 1.00 0.00 H new ATOM 0 HG CYS A 14 5.163 -7.274 8.079 1.00 0.00 H new ATOM 159 N GLU A 15 1.878 -8.035 10.603 1.00 0.00 N ATOM 160 CA GLU A 15 1.389 -9.281 11.180 1.00 0.00 C ATOM 161 C GLU A 15 2.271 -10.456 10.767 1.00 0.00 C ATOM 162 O GLU A 15 2.286 -11.497 11.425 1.00 0.00 O ATOM 163 CB GLU A 15 -0.056 -9.538 10.746 1.00 0.00 C ATOM 164 CG GLU A 15 -0.187 -9.977 9.297 1.00 0.00 C ATOM 165 CD GLU A 15 0.168 -11.437 9.095 1.00 0.00 C ATOM 166 OE1 GLU A 15 -0.287 -12.275 9.902 1.00 0.00 O ATOM 167 OE2 GLU A 15 0.900 -11.741 8.131 1.00 0.00 O ATOM 0 H GLU A 15 1.790 -7.977 9.588 1.00 0.00 H new ATOM 0 HA GLU A 15 1.424 -9.186 12.265 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.489 -10.304 11.389 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.639 -8.629 10.896 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.210 -9.806 8.961 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.461 -9.360 8.674 1.00 0.00 H new ATOM 174 N LEU A 16 3.005 -10.281 9.674 1.00 0.00 N ATOM 175 CA LEU A 16 3.890 -11.326 9.171 1.00 0.00 C ATOM 176 C LEU A 16 5.031 -11.590 10.150 1.00 0.00 C ATOM 177 O LEU A 16 5.314 -12.738 10.494 1.00 0.00 O ATOM 178 CB LEU A 16 4.456 -10.929 7.806 1.00 0.00 C ATOM 179 CG LEU A 16 4.882 -12.082 6.896 1.00 0.00 C ATOM 180 CD1 LEU A 16 3.670 -12.885 6.449 1.00 0.00 C ATOM 181 CD2 LEU A 16 5.649 -11.555 5.692 1.00 0.00 C ATOM 0 H LEU A 16 3.005 -9.425 9.119 1.00 0.00 H new ATOM 0 HA LEU A 16 3.308 -12.241 9.064 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.706 -10.337 7.282 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.318 -10.281 7.967 1.00 0.00 H new ATOM 0 HG LEU A 16 5.541 -12.742 7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.993 -13.701 5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.162 -13.293 7.323 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.986 -12.237 5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.944 -12.389 5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.014 -10.873 5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.539 -11.025 6.031 1.00 0.00 H new ATOM 193 N CYS A 17 5.680 -10.520 10.596 1.00 0.00 N ATOM 194 CA CYS A 17 6.788 -10.635 11.536 1.00 0.00 C ATOM 195 C CYS A 17 6.465 -9.925 12.848 1.00 0.00 C ATOM 196 O CYS A 17 7.270 -9.921 13.780 1.00 0.00 O ATOM 197 CB CYS A 17 8.064 -10.049 10.927 1.00 0.00 C ATOM 198 SG CYS A 17 7.957 -8.271 10.545 1.00 0.00 S ATOM 0 H CYS A 17 5.458 -9.563 10.321 1.00 0.00 H new ATOM 0 HA CYS A 17 6.946 -11.693 11.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.891 -10.212 11.617 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.300 -10.593 10.012 1.00 0.00 H new ATOM 0 HG CYS A 17 6.764 -7.991 10.111 1.00 0.00 H new ATOM 203 N LEU A 18 5.281 -9.325 12.913 1.00 0.00 N ATOM 204 CA LEU A 18 4.850 -8.612 14.110 1.00 0.00 C ATOM 205 C LEU A 18 5.775 -7.436 14.406 1.00 0.00 C ATOM 206 O LEU A 18 6.172 -7.218 15.551 1.00 0.00 O ATOM 207 CB LEU A 18 4.813 -9.561 15.308 1.00 0.00 C ATOM 208 CG LEU A 18 3.639 -10.540 15.353 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.317 -9.787 15.373 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.693 -11.494 14.169 1.00 0.00 C ATOM 0 H LEU A 18 4.603 -9.318 12.151 1.00 0.00 H new ATOM 0 HA LEU A 18 3.847 -8.225 13.931 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.739 -10.135 15.320 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.797 -8.963 16.219 1.00 0.00 H new ATOM 0 HG LEU A 18 3.715 -11.126 16.269 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.493 -10.500 15.405 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.277 -9.146 16.254 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.233 -9.175 14.475 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.850 -12.183 14.218 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.643 -10.925 13.241 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.625 -12.058 14.199 1.00 0.00 H new ATOM 222 N VAL A 19 6.114 -6.679 13.367 1.00 0.00 N ATOM 223 CA VAL A 19 6.990 -5.523 13.516 1.00 0.00 C ATOM 224 C VAL A 19 6.305 -4.249 13.036 1.00 0.00 C ATOM 225 O VAL A 19 5.842 -4.173 11.898 1.00 0.00 O ATOM 226 CB VAL A 19 8.305 -5.711 12.737 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.110 -4.421 12.729 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.117 -6.852 13.330 1.00 0.00 C ATOM 0 H VAL A 19 5.795 -6.846 12.413 1.00 0.00 H new ATOM 0 HA VAL A 19 7.216 -5.432 14.578 1.00 0.00 H new ATOM 0 HB VAL A 19 8.062 -5.966 11.705 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.036 -4.573 12.174 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.528 -3.632 12.254 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.345 -4.132 13.754 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.043 -6.971 12.767 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.351 -6.629 14.371 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.540 -7.775 13.278 1.00 0.00 H new ATOM 238 N GLN A 20 6.244 -3.250 13.911 1.00 0.00 N ATOM 239 CA GLN A 20 5.615 -1.978 13.575 1.00 0.00 C ATOM 240 C GLN A 20 6.389 -1.262 12.474 1.00 0.00 C ATOM 241 O GLN A 20 7.569 -1.533 12.254 1.00 0.00 O ATOM 242 CB GLN A 20 5.526 -1.086 14.815 1.00 0.00 C ATOM 243 CG GLN A 20 4.499 0.028 14.690 1.00 0.00 C ATOM 244 CD GLN A 20 4.439 0.907 15.924 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.790 2.086 15.879 1.00 0.00 O ATOM 246 NE2 GLN A 20 3.992 0.336 17.036 1.00 0.00 N ATOM 0 H GLN A 20 6.622 -3.297 14.857 1.00 0.00 H new ATOM 0 HA GLN A 20 4.608 -2.184 13.211 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.278 -1.703 15.679 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.505 -0.647 15.008 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.739 0.642 13.822 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.516 -0.408 14.511 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.711 -0.645 17.029 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.929 0.878 17.898 1.00 0.00 H new ATOM 255 N ASN A 21 5.717 -0.345 11.785 1.00 0.00 N ATOM 256 CA ASN A 21 6.342 0.410 10.705 1.00 0.00 C ATOM 257 C ASN A 21 5.696 1.784 10.557 1.00 0.00 C ATOM 258 O ASN A 21 4.525 1.971 10.889 1.00 0.00 O ATOM 259 CB ASN A 21 6.236 -0.361 9.388 1.00 0.00 C ATOM 260 CG ASN A 21 6.877 -1.733 9.467 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.061 -1.895 9.172 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.095 -2.729 9.868 1.00 0.00 N ATOM 0 H ASN A 21 4.740 -0.107 11.955 1.00 0.00 H new ATOM 0 HA ASN A 21 7.394 0.548 10.953 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.186 -0.469 9.117 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.712 0.214 8.594 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.471 -3.674 9.942 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.119 -2.548 10.102 1.00 0.00 H new ATOM 269 N LYS A 22 6.466 2.743 10.055 1.00 0.00 N ATOM 270 CA LYS A 22 5.969 4.100 9.860 1.00 0.00 C ATOM 271 C LYS A 22 4.800 4.116 8.881 1.00 0.00 C ATOM 272 O LYS A 22 4.858 3.496 7.820 1.00 0.00 O ATOM 273 CB LYS A 22 7.091 5.006 9.347 1.00 0.00 C ATOM 274 CG LYS A 22 8.321 5.016 10.238 1.00 0.00 C ATOM 275 CD LYS A 22 9.575 5.361 9.453 1.00 0.00 C ATOM 276 CE LYS A 22 10.833 5.064 10.254 1.00 0.00 C ATOM 277 NZ LYS A 22 12.044 5.664 9.628 1.00 0.00 N ATOM 0 H LYS A 22 7.437 2.606 9.776 1.00 0.00 H new ATOM 0 HA LYS A 22 5.619 4.474 10.822 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.380 4.682 8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.711 6.024 9.255 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.183 5.739 11.042 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.441 4.039 10.706 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.592 4.792 8.523 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.556 6.416 9.181 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.718 5.451 11.267 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.964 3.985 10.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.880 5.439 10.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.168 5.276 8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.930 6.696 9.571 1.00 0.00 H new ATOM 291 N ALA A 23 3.740 4.830 9.245 1.00 0.00 N ATOM 292 CA ALA A 23 2.558 4.930 8.396 1.00 0.00 C ATOM 293 C ALA A 23 2.945 5.205 6.947 1.00 0.00 C ATOM 294 O ALA A 23 2.334 4.672 6.020 1.00 0.00 O ATOM 295 CB ALA A 23 1.629 6.018 8.912 1.00 0.00 C ATOM 0 H ALA A 23 3.675 5.348 10.121 1.00 0.00 H new ATOM 0 HA ALA A 23 2.034 3.975 8.430 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.751 6.082 8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.318 5.779 9.929 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.152 6.975 8.908 1.00 0.00 H new ATOM 301 N ASP A 24 3.961 6.039 6.759 1.00 0.00 N ATOM 302 CA ASP A 24 4.429 6.384 5.421 1.00 0.00 C ATOM 303 C ASP A 24 4.908 5.142 4.676 1.00 0.00 C ATOM 304 O ASP A 24 4.577 4.941 3.507 1.00 0.00 O ATOM 305 CB ASP A 24 5.559 7.413 5.503 1.00 0.00 C ATOM 306 CG ASP A 24 5.961 7.939 4.139 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.701 7.231 3.424 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.536 9.059 3.787 1.00 0.00 O ATOM 0 H ASP A 24 4.477 6.489 7.515 1.00 0.00 H new ATOM 0 HA ASP A 24 3.594 6.816 4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.244 8.245 6.132 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.425 6.960 5.985 1.00 0.00 H new ATOM 313 N SER A 25 5.690 4.313 5.359 1.00 0.00 N ATOM 314 CA SER A 25 6.219 3.093 4.761 1.00 0.00 C ATOM 315 C SER A 25 5.088 2.156 4.347 1.00 0.00 C ATOM 316 O SER A 25 4.258 1.765 5.168 1.00 0.00 O ATOM 317 CB SER A 25 7.153 2.381 5.741 1.00 0.00 C ATOM 318 OG SER A 25 8.171 3.253 6.201 1.00 0.00 O ATOM 0 H SER A 25 5.972 4.464 6.328 1.00 0.00 H new ATOM 0 HA SER A 25 6.783 3.370 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.579 2.008 6.589 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.603 1.515 5.255 1.00 0.00 H new ATOM 0 HG SER A 25 8.753 2.774 6.827 1.00 0.00 H new ATOM 324 N THR A 26 5.061 1.800 3.066 1.00 0.00 N ATOM 325 CA THR A 26 4.033 0.911 2.541 1.00 0.00 C ATOM 326 C THR A 26 4.385 -0.549 2.798 1.00 0.00 C ATOM 327 O THR A 26 3.505 -1.382 3.018 1.00 0.00 O ATOM 328 CB THR A 26 3.828 1.120 1.029 1.00 0.00 C ATOM 329 OG1 THR A 26 5.055 0.879 0.331 1.00 0.00 O ATOM 330 CG2 THR A 26 3.342 2.531 0.738 1.00 0.00 C ATOM 0 H THR A 26 5.740 2.114 2.373 1.00 0.00 H new ATOM 0 HA THR A 26 3.108 1.156 3.062 1.00 0.00 H new ATOM 0 HB THR A 26 3.071 0.415 0.687 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.916 1.012 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.205 2.654 -0.336 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.393 2.701 1.247 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.079 3.250 1.094 1.00 0.00 H new ATOM 338 N LYS A 27 5.678 -0.855 2.770 1.00 0.00 N ATOM 339 CA LYS A 27 6.148 -2.216 3.002 1.00 0.00 C ATOM 340 C LYS A 27 6.875 -2.319 4.339 1.00 0.00 C ATOM 341 O LYS A 27 7.269 -1.309 4.923 1.00 0.00 O ATOM 342 CB LYS A 27 7.076 -2.657 1.869 1.00 0.00 C ATOM 343 CG LYS A 27 8.280 -1.750 1.681 1.00 0.00 C ATOM 344 CD LYS A 27 9.383 -2.073 2.674 1.00 0.00 C ATOM 345 CE LYS A 27 10.674 -1.348 2.329 1.00 0.00 C ATOM 346 NZ LYS A 27 10.576 0.115 2.593 1.00 0.00 N ATOM 0 H LYS A 27 6.419 -0.178 2.589 1.00 0.00 H new ATOM 0 HA LYS A 27 5.280 -2.875 3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.423 -3.671 2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.509 -2.692 0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.661 -1.856 0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.975 -0.710 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.064 -1.792 3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.560 -3.148 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.494 -1.768 2.912 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.913 -1.512 1.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.476 0.574 2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.811 0.521 2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.373 0.273 3.601 1.00 0.00 H new ATOM 360 N CYS A 28 7.053 -3.546 4.817 1.00 0.00 N ATOM 361 CA CYS A 28 7.734 -3.782 6.084 1.00 0.00 C ATOM 362 C CYS A 28 9.245 -3.634 5.925 1.00 0.00 C ATOM 363 O CYS A 28 9.754 -3.509 4.811 1.00 0.00 O ATOM 364 CB CYS A 28 7.401 -5.178 6.615 1.00 0.00 C ATOM 365 SG CYS A 28 7.519 -5.333 8.426 1.00 0.00 S ATOM 0 H CYS A 28 6.735 -4.393 4.345 1.00 0.00 H new ATOM 0 HA CYS A 28 7.386 -3.036 6.799 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.390 -5.442 6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.075 -5.900 6.155 1.00 0.00 H new ATOM 0 HG CYS A 28 6.589 -6.133 8.855 1.00 0.00 H new ATOM 370 N LEU A 29 9.956 -3.649 7.047 1.00 0.00 N ATOM 371 CA LEU A 29 11.409 -3.517 7.034 1.00 0.00 C ATOM 372 C LEU A 29 12.076 -4.788 7.550 1.00 0.00 C ATOM 373 O LEU A 29 13.148 -5.172 7.083 1.00 0.00 O ATOM 374 CB LEU A 29 11.840 -2.320 7.883 1.00 0.00 C ATOM 375 CG LEU A 29 11.272 -2.264 9.301 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.136 -3.074 10.255 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.159 -0.822 9.774 1.00 0.00 C ATOM 0 H LEU A 29 9.550 -3.751 7.977 1.00 0.00 H new ATOM 0 HA LEU A 29 11.725 -3.356 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.928 -2.320 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.552 -1.407 7.361 1.00 0.00 H new ATOM 0 HG LEU A 29 10.273 -2.701 9.289 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.716 -3.022 11.259 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.165 -4.113 9.927 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.148 -2.668 10.263 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.753 -0.802 10.785 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.146 -0.359 9.770 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.497 -0.271 9.106 1.00 0.00 H new ATOM 389 N ALA A 30 11.434 -5.437 8.516 1.00 0.00 N ATOM 390 CA ALA A 30 11.962 -6.667 9.092 1.00 0.00 C ATOM 391 C ALA A 30 11.707 -7.858 8.175 1.00 0.00 C ATOM 392 O ALA A 30 12.569 -8.722 8.007 1.00 0.00 O ATOM 393 CB ALA A 30 11.349 -6.913 10.463 1.00 0.00 C ATOM 0 H ALA A 30 10.547 -5.131 8.916 1.00 0.00 H new ATOM 0 HA ALA A 30 13.040 -6.553 9.203 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.752 -7.835 10.882 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.588 -6.079 11.123 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.267 -7.001 10.367 1.00 0.00 H new ATOM 399 N CYS A 31 10.518 -7.899 7.583 1.00 0.00 N ATOM 400 CA CYS A 31 10.148 -8.984 6.683 1.00 0.00 C ATOM 401 C CYS A 31 10.043 -8.486 5.244 1.00 0.00 C ATOM 402 O CYS A 31 10.053 -9.277 4.301 1.00 0.00 O ATOM 403 CB CYS A 31 8.819 -9.605 7.118 1.00 0.00 C ATOM 404 SG CYS A 31 7.362 -8.573 6.753 1.00 0.00 S ATOM 0 H CYS A 31 9.794 -7.192 7.711 1.00 0.00 H new ATOM 0 HA CYS A 31 10.929 -9.743 6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.701 -10.569 6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.854 -9.799 8.190 1.00 0.00 H new ATOM 0 HG CYS A 31 7.373 -7.521 7.516 1.00 0.00 H new ATOM 409 N GLU A 32 9.942 -7.170 5.085 1.00 0.00 N ATOM 410 CA GLU A 32 9.835 -6.567 3.762 1.00 0.00 C ATOM 411 C GLU A 32 8.605 -7.089 3.025 1.00 0.00 C ATOM 412 O GLU A 32 8.669 -7.409 1.838 1.00 0.00 O ATOM 413 CB GLU A 32 11.094 -6.854 2.942 1.00 0.00 C ATOM 414 CG GLU A 32 12.313 -6.073 3.405 1.00 0.00 C ATOM 415 CD GLU A 32 12.430 -4.721 2.728 1.00 0.00 C ATOM 416 OE1 GLU A 32 11.893 -4.569 1.611 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.057 -3.815 3.316 1.00 0.00 O ATOM 0 H GLU A 32 9.932 -6.502 5.856 1.00 0.00 H new ATOM 0 HA GLU A 32 9.732 -5.489 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.315 -7.920 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.898 -6.618 1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.261 -5.932 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.212 -6.656 3.203 1.00 0.00 H new ATOM 424 N SER A 33 7.486 -7.172 3.738 1.00 0.00 N ATOM 425 CA SER A 33 6.242 -7.659 3.153 1.00 0.00 C ATOM 426 C SER A 33 5.314 -6.499 2.806 1.00 0.00 C ATOM 427 O SER A 33 5.432 -5.408 3.363 1.00 0.00 O ATOM 428 CB SER A 33 5.541 -8.617 4.119 1.00 0.00 C ATOM 429 OG SER A 33 5.036 -7.924 5.247 1.00 0.00 O ATOM 0 H SER A 33 7.415 -6.909 4.721 1.00 0.00 H new ATOM 0 HA SER A 33 6.485 -8.193 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.725 -9.125 3.605 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.241 -9.387 4.444 1.00 0.00 H new ATOM 0 HG SER A 33 5.766 -7.748 5.876 1.00 0.00 H new ATOM 435 N ALA A 34 4.391 -6.744 1.882 1.00 0.00 N ATOM 436 CA ALA A 34 3.441 -5.721 1.462 1.00 0.00 C ATOM 437 C ALA A 34 2.327 -5.551 2.489 1.00 0.00 C ATOM 438 O ALA A 34 1.703 -6.525 2.911 1.00 0.00 O ATOM 439 CB ALA A 34 2.857 -6.071 0.100 1.00 0.00 C ATOM 0 H ALA A 34 4.281 -7.642 1.410 1.00 0.00 H new ATOM 0 HA ALA A 34 3.975 -4.774 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.149 -5.299 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.660 -6.134 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.343 -7.031 0.160 1.00 0.00 H new ATOM 445 N LYS A 35 2.082 -4.308 2.888 1.00 0.00 N ATOM 446 CA LYS A 35 1.042 -4.009 3.866 1.00 0.00 C ATOM 447 C LYS A 35 -0.324 -4.467 3.366 1.00 0.00 C ATOM 448 O LYS A 35 -0.673 -4.297 2.198 1.00 0.00 O ATOM 449 CB LYS A 35 1.010 -2.508 4.164 1.00 0.00 C ATOM 450 CG LYS A 35 0.082 -2.134 5.306 1.00 0.00 C ATOM 451 CD LYS A 35 -0.254 -0.652 5.290 1.00 0.00 C ATOM 452 CE LYS A 35 -1.504 -0.355 6.104 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.246 0.821 5.571 1.00 0.00 N ATOM 0 H LYS A 35 2.590 -3.491 2.549 1.00 0.00 H new ATOM 0 HA LYS A 35 1.274 -4.551 4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.019 -2.172 4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.700 -1.974 3.266 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.836 -2.717 5.235 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.551 -2.391 6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.585 -0.083 5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.401 -0.322 4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.156 -1.228 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.226 -0.170 7.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.091 0.991 6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.632 1.660 5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.533 0.634 4.589 1.00 0.00 H new ATOM 467 N PRO A 36 -1.116 -5.063 4.269 1.00 0.00 N ATOM 468 CA PRO A 36 -2.458 -5.556 3.942 1.00 0.00 C ATOM 469 C PRO A 36 -3.444 -4.423 3.679 1.00 0.00 C ATOM 470 O PRO A 36 -4.641 -4.655 3.518 1.00 0.00 O ATOM 471 CB PRO A 36 -2.863 -6.337 5.195 1.00 0.00 C ATOM 472 CG PRO A 36 -2.068 -5.726 6.297 1.00 0.00 C ATOM 473 CD PRO A 36 -0.765 -5.299 5.679 1.00 0.00 C ATOM 0 HA PRO A 36 -2.462 -6.153 3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.933 -6.253 5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.641 -7.399 5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.592 -4.874 6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.902 -6.442 7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.373 -4.398 6.151 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.001 -6.070 5.779 1.00 0.00 H new