USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 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 98:sc= -1.06 USER MOD Set 1.2: A 17 CYS SG : rot -44:sc= -1.26 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.17 X(o=-5.2,f=-5.6) USER MOD Set 1.4: A 28 CYS SG : rot 138:sc= -4.07! USER MOD Set 1.5: A 31 CYS SG : rot -42:sc= 0.734 USER MOD Set 1.6: A 33 SER OG : rot -119:sc= 1.67 USER MOD Single : A 11 SER OG : rot -25:sc= 0.142 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+ -175:sc= 0 (180deg=-0.0135) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.421 4.492 12.329 1.00 0.00 N ATOM 103 CA SER A 11 1.313 3.372 12.054 1.00 0.00 C ATOM 104 C SER A 11 0.519 2.091 11.814 1.00 0.00 C ATOM 105 O SER A 11 -0.669 2.017 12.127 1.00 0.00 O ATOM 106 CB SER A 11 2.288 3.171 13.216 1.00 0.00 C ATOM 107 OG SER A 11 1.597 3.075 14.450 1.00 0.00 O ATOM 0 HA SER A 11 1.878 3.603 11.151 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.873 2.266 13.052 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.991 4.003 13.253 1.00 0.00 H new ATOM 0 HG SER A 11 0.737 3.539 14.380 1.00 0.00 H new ATOM 113 N TRP A 12 1.185 1.086 11.257 1.00 0.00 N ATOM 114 CA TRP A 12 0.542 -0.193 10.974 1.00 0.00 C ATOM 115 C TRP A 12 1.461 -1.355 11.333 1.00 0.00 C ATOM 116 O TRP A 12 2.550 -1.492 10.776 1.00 0.00 O ATOM 117 CB TRP A 12 0.149 -0.274 9.498 1.00 0.00 C ATOM 118 CG TRP A 12 1.318 -0.168 8.566 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.832 0.975 8.024 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.115 -1.246 8.065 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.902 0.672 7.216 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.096 -0.684 7.225 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.097 -2.632 8.246 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.047 -1.460 6.568 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.042 -3.401 7.593 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.006 -2.814 6.763 1.00 0.00 C ATOM 0 H TRP A 12 2.169 1.131 10.992 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.357 -0.263 11.586 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.366 -1.218 9.318 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.559 0.524 9.274 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.454 1.970 8.204 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.461 1.347 6.694 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.358 -3.094 8.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.791 -1.010 5.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.037 -4.473 7.725 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.731 -3.442 6.267 1.00 0.00 H new ATOM 137 N ASP A 13 1.015 -2.189 12.266 1.00 0.00 N ATOM 138 CA ASP A 13 1.798 -3.342 12.698 1.00 0.00 C ATOM 139 C ASP A 13 1.798 -4.430 11.630 1.00 0.00 C ATOM 140 O ASP A 13 0.758 -4.749 11.053 1.00 0.00 O ATOM 141 CB ASP A 13 1.244 -3.898 14.011 1.00 0.00 C ATOM 142 CG ASP A 13 0.103 -4.871 13.792 1.00 0.00 C ATOM 143 OD1 ASP A 13 0.377 -6.074 13.597 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.065 -4.430 13.816 1.00 0.00 O ATOM 0 H ASP A 13 0.116 -2.089 12.738 1.00 0.00 H new ATOM 0 HA ASP A 13 2.825 -3.014 12.856 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.044 -4.398 14.557 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.900 -3.073 14.635 1.00 0.00 H new ATOM 149 N CYS A 14 2.971 -4.997 11.370 1.00 0.00 N ATOM 150 CA CYS A 14 3.108 -6.049 10.370 1.00 0.00 C ATOM 151 C CYS A 14 2.627 -7.389 10.920 1.00 0.00 C ATOM 152 O CYS A 14 3.246 -7.960 11.817 1.00 0.00 O ATOM 153 CB CYS A 14 4.565 -6.165 9.917 1.00 0.00 C ATOM 154 SG CYS A 14 4.865 -7.499 8.713 1.00 0.00 S ATOM 0 H CYS A 14 3.841 -4.745 11.839 1.00 0.00 H new ATOM 0 HA CYS A 14 2.488 -5.784 9.514 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.874 -5.217 9.477 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.194 -6.331 10.791 1.00 0.00 H new ATOM 0 HG CYS A 14 4.881 -7.003 7.511 1.00 0.00 H new ATOM 159 N GLU A 15 1.520 -7.883 10.375 1.00 0.00 N ATOM 160 CA GLU A 15 0.956 -9.155 10.812 1.00 0.00 C ATOM 161 C GLU A 15 1.834 -10.321 10.368 1.00 0.00 C ATOM 162 O GLU A 15 1.500 -11.485 10.592 1.00 0.00 O ATOM 163 CB GLU A 15 -0.460 -9.328 10.258 1.00 0.00 C ATOM 164 CG GLU A 15 -0.504 -9.514 8.750 1.00 0.00 C ATOM 165 CD GLU A 15 -0.548 -8.197 8.000 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.185 -7.249 8.504 1.00 0.00 O ATOM 167 OE2 GLU A 15 0.056 -8.115 6.910 1.00 0.00 O ATOM 0 H GLU A 15 0.996 -7.422 9.631 1.00 0.00 H new ATOM 0 HA GLU A 15 0.914 -9.149 11.901 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.925 -10.190 10.736 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.055 -8.455 10.526 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.372 -10.080 8.432 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.380 -10.107 8.486 1.00 0.00 H new ATOM 174 N LEU A 16 2.958 -10.000 9.736 1.00 0.00 N ATOM 175 CA LEU A 16 3.886 -11.020 9.259 1.00 0.00 C ATOM 176 C LEU A 16 4.935 -11.339 10.318 1.00 0.00 C ATOM 177 O LEU A 16 5.096 -12.492 10.720 1.00 0.00 O ATOM 178 CB LEU A 16 4.569 -10.554 7.972 1.00 0.00 C ATOM 179 CG LEU A 16 4.962 -11.653 6.985 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.979 -12.594 7.612 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.732 -12.423 6.526 1.00 0.00 C ATOM 0 H LEU A 16 3.249 -9.042 9.542 1.00 0.00 H new ATOM 0 HA LEU A 16 3.317 -11.927 9.053 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.903 -9.857 7.463 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.467 -9.998 8.242 1.00 0.00 H new ATOM 0 HG LEU A 16 5.419 -11.185 6.113 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.247 -13.370 6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.871 -12.033 7.890 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.549 -13.055 8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.031 -13.201 5.824 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.246 -12.879 7.388 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.037 -11.740 6.037 1.00 0.00 H new ATOM 193 N CYS A 17 5.647 -10.311 10.768 1.00 0.00 N ATOM 194 CA CYS A 17 6.680 -10.481 11.782 1.00 0.00 C ATOM 195 C CYS A 17 6.340 -9.692 13.044 1.00 0.00 C ATOM 196 O CYS A 17 7.164 -9.563 13.950 1.00 0.00 O ATOM 197 CB CYS A 17 8.037 -10.031 11.238 1.00 0.00 C ATOM 198 SG CYS A 17 8.080 -8.295 10.687 1.00 0.00 S ATOM 0 H CYS A 17 5.527 -9.351 10.446 1.00 0.00 H new ATOM 0 HA CYS A 17 6.731 -11.539 12.038 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.792 -10.174 12.011 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.312 -10.673 10.401 1.00 0.00 H new ATOM 0 HG CYS A 17 7.007 -8.031 10.002 1.00 0.00 H new ATOM 203 N LEU A 18 5.120 -9.167 13.095 1.00 0.00 N ATOM 204 CA LEU A 18 4.669 -8.391 14.245 1.00 0.00 C ATOM 205 C LEU A 18 5.612 -7.223 14.517 1.00 0.00 C ATOM 206 O LEU A 18 6.027 -6.999 15.654 1.00 0.00 O ATOM 207 CB LEU A 18 4.575 -9.284 15.483 1.00 0.00 C ATOM 208 CG LEU A 18 3.415 -10.280 15.505 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.082 -9.548 15.499 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.507 -11.233 14.321 1.00 0.00 C ATOM 0 H LEU A 18 4.426 -9.265 12.354 1.00 0.00 H new ATOM 0 HA LEU A 18 3.681 -7.991 14.017 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.507 -9.841 15.577 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.496 -8.645 16.362 1.00 0.00 H new ATOM 0 HG LEU A 18 3.481 -10.864 16.423 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.269 -10.273 15.515 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.015 -8.908 16.379 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.006 -8.937 14.599 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.673 -11.935 14.353 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.467 -10.664 13.392 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.447 -11.783 14.369 1.00 0.00 H new ATOM 222 N VAL A 19 5.945 -6.480 13.466 1.00 0.00 N ATOM 223 CA VAL A 19 6.836 -5.333 13.592 1.00 0.00 C ATOM 224 C VAL A 19 6.058 -4.024 13.533 1.00 0.00 C ATOM 225 O VAL A 19 4.999 -3.948 12.910 1.00 0.00 O ATOM 226 CB VAL A 19 7.909 -5.331 12.487 1.00 0.00 C ATOM 227 CG1 VAL A 19 7.284 -5.009 11.138 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.016 -4.343 12.821 1.00 0.00 C ATOM 0 H VAL A 19 5.611 -6.652 12.518 1.00 0.00 H new ATOM 0 HA VAL A 19 7.325 -5.418 14.562 1.00 0.00 H new ATOM 0 HB VAL A 19 8.349 -6.327 12.429 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.057 -5.012 10.369 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.530 -5.759 10.898 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.817 -4.025 11.179 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.765 -4.355 12.029 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.596 -3.341 12.908 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.482 -4.624 13.766 1.00 0.00 H new ATOM 238 N GLN A 20 6.591 -2.995 14.184 1.00 0.00 N ATOM 239 CA GLN A 20 5.945 -1.687 14.205 1.00 0.00 C ATOM 240 C GLN A 20 6.530 -0.775 13.132 1.00 0.00 C ATOM 241 O GLN A 20 7.641 -0.266 13.274 1.00 0.00 O ATOM 242 CB GLN A 20 6.101 -1.040 15.582 1.00 0.00 C ATOM 243 CG GLN A 20 5.201 0.167 15.792 1.00 0.00 C ATOM 244 CD GLN A 20 5.123 0.591 17.246 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.543 -0.107 18.078 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.710 1.740 17.559 1.00 0.00 N ATOM 0 H GLN A 20 7.468 -3.041 14.704 1.00 0.00 H new ATOM 0 HA GLN A 20 4.885 -1.829 13.997 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.884 -1.783 16.350 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.139 -0.736 15.716 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.571 1.000 15.194 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.199 -0.064 15.431 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.179 2.286 16.837 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.692 2.076 18.522 1.00 0.00 H new ATOM 255 N ASN A 21 5.773 -0.572 12.058 1.00 0.00 N ATOM 256 CA ASN A 21 6.217 0.279 10.960 1.00 0.00 C ATOM 257 C ASN A 21 5.481 1.616 10.976 1.00 0.00 C ATOM 258 O ASN A 21 4.607 1.846 11.812 1.00 0.00 O ATOM 259 CB ASN A 21 5.992 -0.423 9.620 1.00 0.00 C ATOM 260 CG ASN A 21 7.103 -1.400 9.285 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.243 -1.002 9.047 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.773 -2.686 9.266 1.00 0.00 N ATOM 0 H ASN A 21 4.850 -0.985 11.925 1.00 0.00 H new ATOM 0 HA ASN A 21 7.283 0.469 11.089 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.041 -0.954 9.647 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.918 0.324 8.830 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.478 -3.390 9.048 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.815 -2.970 9.470 1.00 0.00 H new ATOM 269 N LYS A 22 5.840 2.494 10.046 1.00 0.00 N ATOM 270 CA LYS A 22 5.214 3.807 9.950 1.00 0.00 C ATOM 271 C LYS A 22 4.259 3.869 8.762 1.00 0.00 C ATOM 272 O LYS A 22 4.472 3.206 7.747 1.00 0.00 O ATOM 273 CB LYS A 22 6.281 4.895 9.817 1.00 0.00 C ATOM 274 CG LYS A 22 7.284 4.906 10.958 1.00 0.00 C ATOM 275 CD LYS A 22 8.286 6.039 10.809 1.00 0.00 C ATOM 276 CE LYS A 22 9.185 6.152 12.031 1.00 0.00 C ATOM 277 NZ LYS A 22 10.341 7.059 11.787 1.00 0.00 N ATOM 0 H LYS A 22 6.562 2.320 9.347 1.00 0.00 H new ATOM 0 HA LYS A 22 4.642 3.977 10.863 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.815 4.756 8.877 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.792 5.868 9.765 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.756 5.008 11.906 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.813 3.953 10.988 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.896 5.872 9.921 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.755 6.979 10.659 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.605 6.523 12.876 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.551 5.163 12.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.929 7.109 12.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.909 6.692 10.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.992 8.010 11.550 1.00 0.00 H new ATOM 291 N ALA A 23 3.207 4.671 8.896 1.00 0.00 N ATOM 292 CA ALA A 23 2.222 4.822 7.832 1.00 0.00 C ATOM 293 C ALA A 23 2.897 5.100 6.494 1.00 0.00 C ATOM 294 O ALA A 23 2.668 4.393 5.513 1.00 0.00 O ATOM 295 CB ALA A 23 1.243 5.935 8.174 1.00 0.00 C ATOM 0 H ALA A 23 3.015 5.226 9.730 1.00 0.00 H new ATOM 0 HA ALA A 23 1.673 3.885 7.743 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.513 6.037 7.371 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.728 5.694 9.104 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.785 6.873 8.292 1.00 0.00 H new ATOM 301 N ASP A 24 3.730 6.135 6.461 1.00 0.00 N ATOM 302 CA ASP A 24 4.439 6.507 5.242 1.00 0.00 C ATOM 303 C ASP A 24 4.885 5.268 4.473 1.00 0.00 C ATOM 304 O ASP A 24 4.550 5.099 3.300 1.00 0.00 O ATOM 305 CB ASP A 24 5.651 7.378 5.578 1.00 0.00 C ATOM 306 CG ASP A 24 6.461 7.741 4.349 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.142 8.764 3.709 1.00 0.00 O ATOM 308 OD2 ASP A 24 7.414 7.000 4.026 1.00 0.00 O ATOM 0 H ASP A 24 3.931 6.731 7.264 1.00 0.00 H new ATOM 0 HA ASP A 24 3.755 7.076 4.612 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.314 8.290 6.070 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.289 6.850 6.287 1.00 0.00 H new ATOM 313 N SER A 25 5.643 4.404 5.141 1.00 0.00 N ATOM 314 CA SER A 25 6.139 3.182 4.518 1.00 0.00 C ATOM 315 C SER A 25 4.994 2.214 4.234 1.00 0.00 C ATOM 316 O SER A 25 4.240 1.843 5.135 1.00 0.00 O ATOM 317 CB SER A 25 7.178 2.511 5.419 1.00 0.00 C ATOM 318 OG SER A 25 8.448 3.123 5.276 1.00 0.00 O ATOM 0 H SER A 25 5.927 4.527 6.113 1.00 0.00 H new ATOM 0 HA SER A 25 6.608 3.450 3.571 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.856 2.572 6.459 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.251 1.452 5.170 1.00 0.00 H new ATOM 0 HG SER A 25 9.094 2.677 5.863 1.00 0.00 H new ATOM 324 N THR A 26 4.870 1.807 2.974 1.00 0.00 N ATOM 325 CA THR A 26 3.818 0.884 2.569 1.00 0.00 C ATOM 326 C THR A 26 4.317 -0.557 2.581 1.00 0.00 C ATOM 327 O THR A 26 3.666 -1.454 2.045 1.00 0.00 O ATOM 328 CB THR A 26 3.286 1.219 1.163 1.00 0.00 C ATOM 329 OG1 THR A 26 2.994 2.618 1.071 1.00 0.00 O ATOM 330 CG2 THR A 26 2.035 0.413 0.852 1.00 0.00 C ATOM 0 H THR A 26 5.486 2.103 2.217 1.00 0.00 H new ATOM 0 HA THR A 26 3.008 0.992 3.290 1.00 0.00 H new ATOM 0 HB THR A 26 4.055 0.960 0.436 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.658 2.824 0.174 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.678 0.667 -0.146 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.268 -0.651 0.895 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.261 0.645 1.584 1.00 0.00 H new ATOM 338 N LYS A 27 5.475 -0.772 3.196 1.00 0.00 N ATOM 339 CA LYS A 27 6.061 -2.105 3.280 1.00 0.00 C ATOM 340 C LYS A 27 6.790 -2.295 4.606 1.00 0.00 C ATOM 341 O LYS A 27 6.904 -1.364 5.404 1.00 0.00 O ATOM 342 CB LYS A 27 7.028 -2.333 2.116 1.00 0.00 C ATOM 343 CG LYS A 27 8.302 -1.512 2.214 1.00 0.00 C ATOM 344 CD LYS A 27 9.063 -1.506 0.899 1.00 0.00 C ATOM 345 CE LYS A 27 10.473 -0.963 1.074 1.00 0.00 C ATOM 346 NZ LYS A 27 10.469 0.460 1.515 1.00 0.00 N ATOM 0 H LYS A 27 6.027 -0.040 3.644 1.00 0.00 H new ATOM 0 HA LYS A 27 5.254 -2.835 3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.289 -3.390 2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.522 -2.092 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.056 -0.489 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.937 -1.917 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.109 -2.519 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.526 -0.900 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.007 -1.569 1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.015 -1.050 0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.445 0.818 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.909 1.029 0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.050 0.528 2.464 1.00 0.00 H new ATOM 360 N CYS A 28 7.284 -3.508 4.835 1.00 0.00 N ATOM 361 CA CYS A 28 8.004 -3.821 6.064 1.00 0.00 C ATOM 362 C CYS A 28 9.510 -3.668 5.866 1.00 0.00 C ATOM 363 O CYS A 28 9.990 -3.545 4.739 1.00 0.00 O ATOM 364 CB CYS A 28 7.680 -5.245 6.521 1.00 0.00 C ATOM 365 SG CYS A 28 8.148 -5.597 8.245 1.00 0.00 S ATOM 0 H CYS A 28 7.199 -4.290 4.186 1.00 0.00 H new ATOM 0 HA CYS A 28 7.683 -3.118 6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.610 -5.418 6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.191 -5.950 5.866 1.00 0.00 H new ATOM 0 HG CYS A 28 7.200 -6.273 8.823 1.00 0.00 H new ATOM 370 N LEU A 29 10.249 -3.677 6.970 1.00 0.00 N ATOM 371 CA LEU A 29 11.701 -3.540 6.919 1.00 0.00 C ATOM 372 C LEU A 29 12.385 -4.837 7.340 1.00 0.00 C ATOM 373 O LEU A 29 13.478 -5.154 6.871 1.00 0.00 O ATOM 374 CB LEU A 29 12.156 -2.393 7.822 1.00 0.00 C ATOM 375 CG LEU A 29 11.635 -2.423 9.260 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.589 -3.195 10.158 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.434 -1.008 9.783 1.00 0.00 C ATOM 0 H LEU A 29 9.867 -3.778 7.911 1.00 0.00 H new ATOM 0 HA LEU A 29 11.985 -3.319 5.890 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.246 -2.391 7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.848 -1.453 7.365 1.00 0.00 H new ATOM 0 HG LEU A 29 10.671 -2.932 9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.202 -3.205 11.177 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.683 -4.218 9.795 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.568 -2.715 10.147 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.063 -1.048 10.807 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.384 -0.474 9.762 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.711 -0.487 9.155 1.00 0.00 H new ATOM 389 N ALA A 30 11.733 -5.583 8.225 1.00 0.00 N ATOM 390 CA ALA A 30 12.277 -6.848 8.706 1.00 0.00 C ATOM 391 C ALA A 30 12.047 -7.964 7.693 1.00 0.00 C ATOM 392 O ALA A 30 12.994 -8.596 7.224 1.00 0.00 O ATOM 393 CB ALA A 30 11.657 -7.213 10.047 1.00 0.00 C ATOM 0 H ALA A 30 10.828 -5.334 8.624 1.00 0.00 H new ATOM 0 HA ALA A 30 13.352 -6.727 8.836 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.072 -8.159 10.394 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.877 -6.432 10.774 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.577 -7.310 9.934 1.00 0.00 H new ATOM 399 N CYS A 31 10.783 -8.204 7.361 1.00 0.00 N ATOM 400 CA CYS A 31 10.427 -9.246 6.405 1.00 0.00 C ATOM 401 C CYS A 31 10.194 -8.654 5.017 1.00 0.00 C ATOM 402 O CYS A 31 10.211 -9.370 4.016 1.00 0.00 O ATOM 403 CB CYS A 31 9.175 -9.990 6.871 1.00 0.00 C ATOM 404 SG CYS A 31 7.670 -8.963 6.907 1.00 0.00 S ATOM 0 H CYS A 31 9.987 -7.691 7.740 1.00 0.00 H new ATOM 0 HA CYS A 31 11.258 -9.949 6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.005 -10.842 6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.353 -10.390 7.869 1.00 0.00 H new ATOM 0 HG CYS A 31 7.954 -7.794 7.400 1.00 0.00 H new ATOM 409 N GLU A 32 9.977 -7.344 4.968 1.00 0.00 N ATOM 410 CA GLU A 32 9.740 -6.656 3.704 1.00 0.00 C ATOM 411 C GLU A 32 8.448 -7.143 3.054 1.00 0.00 C ATOM 412 O GLU A 32 8.349 -7.224 1.829 1.00 0.00 O ATOM 413 CB GLU A 32 10.917 -6.875 2.750 1.00 0.00 C ATOM 414 CG GLU A 32 11.997 -5.811 2.863 1.00 0.00 C ATOM 415 CD GLU A 32 12.984 -5.858 1.713 1.00 0.00 C ATOM 416 OE1 GLU A 32 12.542 -6.026 0.557 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.199 -5.727 1.969 1.00 0.00 O ATOM 0 H GLU A 32 9.960 -6.738 5.788 1.00 0.00 H new ATOM 0 HA GLU A 32 9.643 -5.590 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.358 -7.852 2.949 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.545 -6.896 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.530 -4.827 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.533 -5.941 3.803 1.00 0.00 H new ATOM 424 N SER A 33 7.461 -7.467 3.883 1.00 0.00 N ATOM 425 CA SER A 33 6.177 -7.951 3.390 1.00 0.00 C ATOM 426 C SER A 33 5.275 -6.787 2.991 1.00 0.00 C ATOM 427 O SER A 33 5.344 -5.706 3.575 1.00 0.00 O ATOM 428 CB SER A 33 5.486 -8.803 4.456 1.00 0.00 C ATOM 429 OG SER A 33 5.191 -8.035 5.611 1.00 0.00 O ATOM 0 H SER A 33 7.526 -7.403 4.899 1.00 0.00 H new ATOM 0 HA SER A 33 6.362 -8.564 2.508 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.566 -9.223 4.050 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.127 -9.642 4.727 1.00 0.00 H new ATOM 0 HG SER A 33 5.661 -8.412 6.384 1.00 0.00 H new ATOM 435 N ALA A 34 4.431 -7.017 1.991 1.00 0.00 N ATOM 436 CA ALA A 34 3.514 -5.989 1.513 1.00 0.00 C ATOM 437 C ALA A 34 2.486 -5.631 2.581 1.00 0.00 C ATOM 438 O ALA A 34 1.862 -6.510 3.176 1.00 0.00 O ATOM 439 CB ALA A 34 2.818 -6.452 0.242 1.00 0.00 C ATOM 0 H ALA A 34 4.363 -7.906 1.496 1.00 0.00 H new ATOM 0 HA ALA A 34 4.095 -5.094 1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.136 -5.675 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.563 -6.651 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.256 -7.363 0.446 1.00 0.00 H new ATOM 445 N LYS A 35 2.314 -4.336 2.820 1.00 0.00 N ATOM 446 CA LYS A 35 1.361 -3.861 3.816 1.00 0.00 C ATOM 447 C LYS A 35 -0.073 -4.091 3.350 1.00 0.00 C ATOM 448 O LYS A 35 -0.408 -3.907 2.179 1.00 0.00 O ATOM 449 CB LYS A 35 1.584 -2.373 4.097 1.00 0.00 C ATOM 450 CG LYS A 35 0.491 -1.743 4.942 1.00 0.00 C ATOM 451 CD LYS A 35 0.298 -0.275 4.599 1.00 0.00 C ATOM 452 CE LYS A 35 -0.473 0.455 5.689 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.932 0.160 5.628 1.00 0.00 N ATOM 0 H LYS A 35 2.823 -3.595 2.337 1.00 0.00 H new ATOM 0 HA LYS A 35 1.522 -4.426 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.541 -2.247 4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.652 -1.839 3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.445 -2.280 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.744 -1.841 5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.270 0.198 4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.237 -0.188 3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.084 0.165 6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.315 1.529 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.422 0.676 6.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.309 0.460 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.085 -0.862 5.749 1.00 0.00 H new ATOM 467 N PRO A 36 -0.942 -4.502 4.285 1.00 0.00 N ATOM 468 CA PRO A 36 -2.355 -4.763 3.994 1.00 0.00 C ATOM 469 C PRO A 36 -3.131 -3.486 3.694 1.00 0.00 C ATOM 470 O PRO A 36 -3.454 -2.717 4.599 1.00 0.00 O ATOM 471 CB PRO A 36 -2.868 -5.412 5.282 1.00 0.00 C ATOM 472 CG PRO A 36 -1.959 -4.907 6.349 1.00 0.00 C ATOM 473 CD PRO A 36 -0.612 -4.742 5.700 1.00 0.00 C ATOM 0 HA PRO A 36 -2.481 -5.385 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.903 -5.134 5.480 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.836 -6.500 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.317 -3.959 6.751 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.908 -5.608 7.182 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.058 -3.908 6.130 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.005 -5.632 5.823 1.00 0.00 H new