USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 -174:sc= 0.397 USER MOD Set 1.2: A 17 CYS SG : rot -106:sc= -5.44! USER MOD Set 1.3: A 21 ASN : amide:sc= -3.95! C(o=-12!,f=-15!) USER MOD Set 1.4: A 28 CYS SG : rot 142:sc= -2.41! USER MOD Set 1.5: A 31 CYS SG : rot -43:sc= -0.709 USER MOD Set 2.1: A 11 THR OG1 : rot -31:sc= -0.263 USER MOD Set 2.2: A 20 GLN : amide:sc= -0.622 K(o=-0.89,f=-2.3) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.0289) USER MOD Single : A 33 THR OG1 : rot -69:sc= -0.94 USER MOD Single : A 35 LYS NZ :NH3+ -112:sc= 1.05 (180deg=-0.013) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.396 4.381 7.529 1.00 0.00 N ATOM 109 CA THR A 11 2.160 3.152 7.350 1.00 0.00 C ATOM 110 C THR A 11 1.282 1.924 7.562 1.00 0.00 C ATOM 111 O THR A 11 0.379 1.932 8.399 1.00 0.00 O ATOM 112 CB THR A 11 3.356 3.088 8.318 1.00 0.00 C ATOM 113 OG1 THR A 11 2.893 3.120 9.672 1.00 0.00 O ATOM 114 CG2 THR A 11 4.311 4.247 8.075 1.00 0.00 C ATOM 0 HA THR A 11 2.532 3.157 6.325 1.00 0.00 H new ATOM 0 HB THR A 11 3.890 2.155 8.140 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.063 3.639 9.722 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.148 4.181 8.770 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.685 4.202 7.052 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.786 5.190 8.228 1.00 0.00 H new ATOM 122 N TRP A 12 1.554 0.870 6.801 1.00 0.00 N ATOM 123 CA TRP A 12 0.788 -0.367 6.908 1.00 0.00 C ATOM 124 C TRP A 12 1.645 -1.490 7.482 1.00 0.00 C ATOM 125 O TRP A 12 2.726 -1.781 6.971 1.00 0.00 O ATOM 126 CB TRP A 12 0.245 -0.774 5.537 1.00 0.00 C ATOM 127 CG TRP A 12 1.291 -0.790 4.464 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.883 0.293 3.879 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.868 -1.946 3.847 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.792 -0.120 2.936 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.802 -1.489 2.897 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.687 -3.323 4.005 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.551 -2.361 2.111 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.430 -4.187 3.224 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.353 -3.704 2.287 1.00 0.00 C ATOM 0 H TRP A 12 2.298 0.847 6.104 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.048 -0.190 7.585 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.204 -1.765 5.612 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.549 -0.085 5.250 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.668 1.323 4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.367 0.493 2.358 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.979 -3.705 4.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.263 -1.991 1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.297 -5.253 3.338 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.919 -4.405 1.692 1.00 0.00 H new ATOM 146 N ASP A 13 1.155 -2.116 8.546 1.00 0.00 N ATOM 147 CA ASP A 13 1.876 -3.208 9.190 1.00 0.00 C ATOM 148 C ASP A 13 1.743 -4.497 8.383 1.00 0.00 C ATOM 149 O ASP A 13 0.635 -4.943 8.086 1.00 0.00 O ATOM 150 CB ASP A 13 1.354 -3.425 10.611 1.00 0.00 C ATOM 151 CG ASP A 13 1.575 -2.217 11.499 1.00 0.00 C ATOM 152 OD1 ASP A 13 2.615 -1.543 11.338 1.00 0.00 O ATOM 153 OD2 ASP A 13 0.708 -1.944 12.355 1.00 0.00 O ATOM 0 H ASP A 13 0.261 -1.886 8.981 1.00 0.00 H new ATOM 0 HA ASP A 13 2.931 -2.937 9.237 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.289 -3.654 10.573 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.851 -4.290 11.049 1.00 0.00 H new ATOM 158 N CYS A 14 2.880 -5.089 8.032 1.00 0.00 N ATOM 159 CA CYS A 14 2.891 -6.325 7.258 1.00 0.00 C ATOM 160 C CYS A 14 2.214 -7.454 8.029 1.00 0.00 C ATOM 161 O CYS A 14 1.978 -7.345 9.232 1.00 0.00 O ATOM 162 CB CYS A 14 4.328 -6.720 6.910 1.00 0.00 C ATOM 163 SG CYS A 14 4.474 -7.748 5.414 1.00 0.00 S ATOM 0 H CYS A 14 3.805 -4.733 8.271 1.00 0.00 H new ATOM 0 HA CYS A 14 2.335 -6.153 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.920 -5.815 6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.759 -7.260 7.753 1.00 0.00 H new ATOM 0 HG CYS A 14 5.705 -8.141 5.276 1.00 0.00 H new ATOM 168 N ASP A 15 1.903 -8.538 7.326 1.00 0.00 N ATOM 169 CA ASP A 15 1.254 -9.689 7.943 1.00 0.00 C ATOM 170 C ASP A 15 2.238 -10.843 8.110 1.00 0.00 C ATOM 171 O ASP A 15 2.205 -11.562 9.110 1.00 0.00 O ATOM 172 CB ASP A 15 0.059 -10.139 7.102 1.00 0.00 C ATOM 173 CG ASP A 15 -0.693 -11.294 7.734 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.674 -11.403 8.978 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.298 -12.090 6.985 1.00 0.00 O ATOM 0 H ASP A 15 2.090 -8.644 6.329 1.00 0.00 H new ATOM 0 HA ASP A 15 0.901 -9.390 8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.621 -9.299 6.964 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.406 -10.434 6.112 1.00 0.00 H new ATOM 180 N THR A 16 3.112 -11.016 7.124 1.00 0.00 N ATOM 181 CA THR A 16 4.104 -12.084 7.160 1.00 0.00 C ATOM 182 C THR A 16 5.228 -11.757 8.137 1.00 0.00 C ATOM 183 O THR A 16 5.364 -12.399 9.179 1.00 0.00 O ATOM 184 CB THR A 16 4.708 -12.337 5.766 1.00 0.00 C ATOM 185 OG1 THR A 16 3.679 -12.727 4.850 1.00 0.00 O ATOM 186 CG2 THR A 16 5.776 -13.419 5.827 1.00 0.00 C ATOM 0 H THR A 16 3.153 -10.430 6.290 1.00 0.00 H new ATOM 0 HA THR A 16 3.587 -12.984 7.493 1.00 0.00 H new ATOM 0 HB THR A 16 5.170 -11.412 5.421 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.071 -12.884 3.966 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.188 -13.580 4.831 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.572 -13.107 6.503 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.334 -14.346 6.191 1.00 0.00 H new ATOM 194 N CYS A 17 6.030 -10.755 7.794 1.00 0.00 N ATOM 195 CA CYS A 17 7.143 -10.343 8.641 1.00 0.00 C ATOM 196 C CYS A 17 6.677 -9.359 9.711 1.00 0.00 C ATOM 197 O CYS A 17 7.340 -9.175 10.732 1.00 0.00 O ATOM 198 CB CYS A 17 8.247 -9.707 7.794 1.00 0.00 C ATOM 199 SG CYS A 17 7.848 -8.037 7.184 1.00 0.00 S ATOM 0 H CYS A 17 5.930 -10.213 6.936 1.00 0.00 H new ATOM 0 HA CYS A 17 7.539 -11.230 9.136 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.161 -9.657 8.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.454 -10.354 6.941 1.00 0.00 H new ATOM 0 HG CYS A 17 7.571 -8.093 5.915 1.00 0.00 H new ATOM 204 N LEU A 18 5.533 -8.729 9.469 1.00 0.00 N ATOM 205 CA LEU A 18 4.977 -7.764 10.411 1.00 0.00 C ATOM 206 C LEU A 18 5.925 -6.586 10.607 1.00 0.00 C ATOM 207 O LEU A 18 6.179 -6.160 11.734 1.00 0.00 O ATOM 208 CB LEU A 18 4.697 -8.437 11.755 1.00 0.00 C ATOM 209 CG LEU A 18 3.860 -9.716 11.705 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.241 -10.649 12.843 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.376 -9.384 11.759 1.00 0.00 C ATOM 0 H LEU A 18 4.972 -8.869 8.629 1.00 0.00 H new ATOM 0 HA LEU A 18 4.041 -7.388 9.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.651 -8.670 12.228 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.189 -7.719 12.399 1.00 0.00 H new ATOM 0 HG LEU A 18 4.065 -10.224 10.763 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.635 -11.553 12.791 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.295 -10.913 12.759 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.067 -10.150 13.796 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.795 -10.306 11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.155 -8.853 12.685 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.113 -8.755 10.908 1.00 0.00 H new ATOM 223 N VAL A 19 6.445 -6.061 9.501 1.00 0.00 N ATOM 224 CA VAL A 19 7.363 -4.929 9.551 1.00 0.00 C ATOM 225 C VAL A 19 6.677 -3.645 9.097 1.00 0.00 C ATOM 226 O VAL A 19 5.779 -3.674 8.257 1.00 0.00 O ATOM 227 CB VAL A 19 8.604 -5.174 8.672 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.273 -4.946 7.205 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.753 -4.281 9.113 1.00 0.00 C ATOM 0 H VAL A 19 6.246 -6.402 8.560 1.00 0.00 H new ATOM 0 HA VAL A 19 7.678 -4.822 10.589 1.00 0.00 H new ATOM 0 HB VAL A 19 8.914 -6.212 8.792 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.162 -5.124 6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.483 -5.632 6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.937 -3.919 7.063 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.622 -4.467 8.481 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.457 -3.236 9.024 1.00 0.00 H new ATOM 0 HG23 VAL A 19 10.006 -4.499 10.151 1.00 0.00 H new ATOM 239 N GLN A 20 7.108 -2.521 9.659 1.00 0.00 N ATOM 240 CA GLN A 20 6.535 -1.226 9.312 1.00 0.00 C ATOM 241 C GLN A 20 7.035 -0.757 7.949 1.00 0.00 C ATOM 242 O GLN A 20 8.204 -0.938 7.611 1.00 0.00 O ATOM 243 CB GLN A 20 6.882 -0.187 10.380 1.00 0.00 C ATOM 244 CG GLN A 20 6.227 1.165 10.151 1.00 0.00 C ATOM 245 CD GLN A 20 4.870 1.276 10.817 1.00 0.00 C ATOM 246 OE1 GLN A 20 3.935 0.553 10.473 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.755 2.187 11.777 1.00 0.00 N ATOM 0 H GLN A 20 7.852 -2.481 10.356 1.00 0.00 H new ATOM 0 HA GLN A 20 5.452 -1.338 9.263 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.580 -0.567 11.356 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.964 -0.057 10.410 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.880 1.950 10.532 1.00 0.00 H new ATOM 0 HG3 GLN A 20 6.117 1.334 9.080 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.556 2.765 12.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.865 2.308 12.261 1.00 0.00 H new ATOM 256 N ASN A 21 6.142 -0.154 7.172 1.00 0.00 N ATOM 257 CA ASN A 21 6.493 0.340 5.845 1.00 0.00 C ATOM 258 C ASN A 21 5.620 1.531 5.460 1.00 0.00 C ATOM 259 O ASN A 21 4.465 1.629 5.875 1.00 0.00 O ATOM 260 CB ASN A 21 6.343 -0.774 4.807 1.00 0.00 C ATOM 261 CG ASN A 21 6.898 -2.098 5.296 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.112 -2.274 5.400 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.009 -3.036 5.598 1.00 0.00 N ATOM 0 H ASN A 21 5.170 0.005 7.438 1.00 0.00 H new ATOM 0 HA ASN A 21 7.533 0.667 5.869 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.289 -0.895 4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.856 -0.484 3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.323 -3.947 5.932 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.012 -2.846 5.496 1.00 0.00 H new ATOM 270 N LYS A 22 6.179 2.434 4.662 1.00 0.00 N ATOM 271 CA LYS A 22 5.453 3.618 4.218 1.00 0.00 C ATOM 272 C LYS A 22 4.280 3.232 3.323 1.00 0.00 C ATOM 273 O LYS A 22 4.335 2.259 2.570 1.00 0.00 O ATOM 274 CB LYS A 22 6.392 4.565 3.466 1.00 0.00 C ATOM 275 CG LYS A 22 7.237 5.435 4.379 1.00 0.00 C ATOM 276 CD LYS A 22 7.836 6.613 3.630 1.00 0.00 C ATOM 277 CE LYS A 22 8.781 7.413 4.513 1.00 0.00 C ATOM 278 NZ LYS A 22 10.178 6.904 4.433 1.00 0.00 N ATOM 0 H LYS A 22 7.134 2.368 4.309 1.00 0.00 H new ATOM 0 HA LYS A 22 5.063 4.127 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.050 3.978 2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.801 5.206 2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.625 5.800 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.036 4.836 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.374 6.252 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.037 7.261 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.758 8.461 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.437 7.369 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.791 7.475 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.204 5.912 4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.516 6.969 3.451 1.00 0.00 H new ATOM 292 N PRO A 23 3.191 4.012 3.403 1.00 0.00 N ATOM 293 CA PRO A 23 1.985 3.772 2.606 1.00 0.00 C ATOM 294 C PRO A 23 2.202 4.061 1.125 1.00 0.00 C ATOM 295 O PRO A 23 1.275 3.960 0.322 1.00 0.00 O ATOM 296 CB PRO A 23 0.968 4.752 3.198 1.00 0.00 C ATOM 297 CG PRO A 23 1.793 5.843 3.789 1.00 0.00 C ATOM 298 CD PRO A 23 3.055 5.188 4.279 1.00 0.00 C ATOM 0 HA PRO A 23 1.669 2.730 2.649 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.295 5.136 2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.348 4.270 3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.014 6.611 3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.264 6.333 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 23 3.913 5.855 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.978 4.901 5.328 1.00 0.00 H new ATOM 306 N GLU A 24 3.432 4.419 0.770 1.00 0.00 N ATOM 307 CA GLU A 24 3.769 4.722 -0.616 1.00 0.00 C ATOM 308 C GLU A 24 4.360 3.499 -1.312 1.00 0.00 C ATOM 309 O GLU A 24 4.047 3.219 -2.469 1.00 0.00 O ATOM 310 CB GLU A 24 4.760 5.886 -0.680 1.00 0.00 C ATOM 311 CG GLU A 24 5.547 5.945 -1.978 1.00 0.00 C ATOM 312 CD GLU A 24 4.716 6.448 -3.142 1.00 0.00 C ATOM 313 OE1 GLU A 24 4.010 7.464 -2.972 1.00 0.00 O ATOM 314 OE2 GLU A 24 4.772 5.826 -4.223 1.00 0.00 O ATOM 0 H GLU A 24 4.211 4.506 1.423 1.00 0.00 H new ATOM 0 HA GLU A 24 2.852 5.005 -1.132 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.217 6.822 -0.552 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.457 5.805 0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.411 6.596 -1.845 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.929 4.951 -2.212 1.00 0.00 H new ATOM 321 N ALA A 25 5.215 2.774 -0.598 1.00 0.00 N ATOM 322 CA ALA A 25 5.848 1.581 -1.146 1.00 0.00 C ATOM 323 C ALA A 25 4.806 0.594 -1.661 1.00 0.00 C ATOM 324 O ALA A 25 3.768 0.389 -1.031 1.00 0.00 O ATOM 325 CB ALA A 25 6.729 0.921 -0.095 1.00 0.00 C ATOM 0 H ALA A 25 5.485 2.992 0.361 1.00 0.00 H new ATOM 0 HA ALA A 25 6.470 1.884 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.195 0.031 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.503 1.620 0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.121 0.638 0.764 1.00 0.00 H new ATOM 331 N ILE A 26 5.090 -0.014 -2.808 1.00 0.00 N ATOM 332 CA ILE A 26 4.177 -0.980 -3.406 1.00 0.00 C ATOM 333 C ILE A 26 4.279 -2.335 -2.715 1.00 0.00 C ATOM 334 O ILE A 26 3.290 -3.057 -2.588 1.00 0.00 O ATOM 335 CB ILE A 26 4.455 -1.160 -4.910 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.895 -1.625 -5.132 1.00 0.00 C ATOM 337 CG2 ILE A 26 4.190 0.138 -5.657 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.143 -2.184 -6.516 1.00 0.00 C ATOM 0 H ILE A 26 5.945 0.145 -3.341 1.00 0.00 H new ATOM 0 HA ILE A 26 3.170 -0.585 -3.276 1.00 0.00 H new ATOM 0 HB ILE A 26 3.782 -1.924 -5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.570 -0.786 -4.962 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.140 -2.387 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.391 -0.006 -6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.149 0.430 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.840 0.921 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.185 -2.494 -6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.494 -3.044 -6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.930 -1.418 -7.261 1.00 0.00 H new ATOM 350 N LYS A 27 5.483 -2.675 -2.267 1.00 0.00 N ATOM 351 CA LYS A 27 5.717 -3.942 -1.585 1.00 0.00 C ATOM 352 C LYS A 27 6.496 -3.728 -0.291 1.00 0.00 C ATOM 353 O LYS A 27 6.890 -2.607 0.030 1.00 0.00 O ATOM 354 CB LYS A 27 6.480 -4.903 -2.499 1.00 0.00 C ATOM 355 CG LYS A 27 7.951 -4.557 -2.654 1.00 0.00 C ATOM 356 CD LYS A 27 8.601 -5.368 -3.762 1.00 0.00 C ATOM 357 CE LYS A 27 9.854 -4.687 -4.290 1.00 0.00 C ATOM 358 NZ LYS A 27 9.528 -3.534 -5.174 1.00 0.00 N ATOM 0 H LYS A 27 6.313 -2.090 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 27 4.749 -4.377 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.393 -5.914 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.010 -4.905 -3.483 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.055 -3.494 -2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.470 -4.742 -1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.855 -6.360 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.891 -5.507 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.460 -4.342 -3.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.455 -5.410 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.228 -2.778 -5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.549 -3.841 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.579 -3.176 -4.942 1.00 0.00 H new ATOM 372 N CYS A 28 6.716 -4.810 0.448 1.00 0.00 N ATOM 373 CA CYS A 28 7.448 -4.742 1.706 1.00 0.00 C ATOM 374 C CYS A 28 8.948 -4.613 1.456 1.00 0.00 C ATOM 375 O CYS A 28 9.419 -4.787 0.332 1.00 0.00 O ATOM 376 CB CYS A 28 7.167 -5.985 2.553 1.00 0.00 C ATOM 377 SG CYS A 28 7.513 -5.769 4.328 1.00 0.00 S ATOM 0 H CYS A 28 6.397 -5.746 0.196 1.00 0.00 H new ATOM 0 HA CYS A 28 7.109 -3.858 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.121 -6.267 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.767 -6.813 2.175 1.00 0.00 H new ATOM 0 HG CYS A 28 6.605 -6.385 5.025 1.00 0.00 H new ATOM 382 N VAL A 29 9.694 -4.306 2.513 1.00 0.00 N ATOM 383 CA VAL A 29 11.141 -4.154 2.409 1.00 0.00 C ATOM 384 C VAL A 29 11.865 -5.306 3.096 1.00 0.00 C ATOM 385 O VAL A 29 12.985 -5.657 2.727 1.00 0.00 O ATOM 386 CB VAL A 29 11.612 -2.825 3.028 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.259 -2.769 4.506 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.107 -2.641 2.821 1.00 0.00 C ATOM 0 H VAL A 29 9.321 -4.158 3.451 1.00 0.00 H new ATOM 0 HA VAL A 29 11.384 -4.158 1.346 1.00 0.00 H new ATOM 0 HB VAL A 29 11.096 -2.007 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.600 -1.823 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.179 -2.851 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.745 -3.593 5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.422 -1.697 3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.644 -3.462 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.328 -2.632 1.754 1.00 0.00 H new ATOM 398 N ALA A 30 11.216 -5.892 4.097 1.00 0.00 N ATOM 399 CA ALA A 30 11.797 -7.007 4.835 1.00 0.00 C ATOM 400 C ALA A 30 11.572 -8.326 4.104 1.00 0.00 C ATOM 401 O ALA A 30 12.522 -8.975 3.666 1.00 0.00 O ATOM 402 CB ALA A 30 11.212 -7.073 6.238 1.00 0.00 C ATOM 0 H ALA A 30 10.288 -5.613 4.415 1.00 0.00 H new ATOM 0 HA ALA A 30 12.872 -6.841 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.655 -7.910 6.778 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.429 -6.145 6.767 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.133 -7.211 6.176 1.00 0.00 H new ATOM 408 N CYS A 31 10.309 -8.718 3.975 1.00 0.00 N ATOM 409 CA CYS A 31 9.958 -9.961 3.298 1.00 0.00 C ATOM 410 C CYS A 31 9.787 -9.733 1.799 1.00 0.00 C ATOM 411 O CYS A 31 9.817 -10.678 1.011 1.00 0.00 O ATOM 412 CB CYS A 31 8.671 -10.541 3.887 1.00 0.00 C ATOM 413 SG CYS A 31 7.209 -9.476 3.675 1.00 0.00 S ATOM 0 H CYS A 31 9.511 -8.192 4.331 1.00 0.00 H new ATOM 0 HA CYS A 31 10.771 -10.671 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.474 -11.507 3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.822 -10.725 4.951 1.00 0.00 H new ATOM 0 HG CYS A 31 7.531 -8.242 3.928 1.00 0.00 H new ATOM 418 N GLU A 32 9.608 -8.473 1.414 1.00 0.00 N ATOM 419 CA GLU A 32 9.431 -8.123 0.009 1.00 0.00 C ATOM 420 C GLU A 32 8.162 -8.756 -0.554 1.00 0.00 C ATOM 421 O GLU A 32 8.168 -9.317 -1.651 1.00 0.00 O ATOM 422 CB GLU A 32 10.645 -8.571 -0.808 1.00 0.00 C ATOM 423 CG GLU A 32 11.761 -7.541 -0.856 1.00 0.00 C ATOM 424 CD GLU A 32 11.596 -6.555 -1.996 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.741 -6.968 -3.165 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.320 -5.369 -1.718 1.00 0.00 O ATOM 0 H GLU A 32 9.582 -7.679 2.054 1.00 0.00 H new ATOM 0 HA GLU A 32 9.336 -7.039 -0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.035 -9.497 -0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.325 -8.795 -1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.789 -6.997 0.088 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.718 -8.052 -0.958 1.00 0.00 H new ATOM 433 N THR A 33 7.074 -8.662 0.204 1.00 0.00 N ATOM 434 CA THR A 33 5.798 -9.226 -0.218 1.00 0.00 C ATOM 435 C THR A 33 4.922 -8.169 -0.881 1.00 0.00 C ATOM 436 O THR A 33 4.869 -7.016 -0.455 1.00 0.00 O ATOM 437 CB THR A 33 5.034 -9.837 0.972 1.00 0.00 C ATOM 438 OG1 THR A 33 3.953 -10.646 0.495 1.00 0.00 O ATOM 439 CG2 THR A 33 4.494 -8.748 1.886 1.00 0.00 C ATOM 0 H THR A 33 7.051 -8.201 1.113 1.00 0.00 H new ATOM 0 HA THR A 33 6.022 -10.012 -0.939 1.00 0.00 H new ATOM 0 HB THR A 33 5.727 -10.456 1.542 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.268 -10.072 0.093 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.959 -9.204 2.719 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.322 -8.152 2.270 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.814 -8.106 1.325 1.00 0.00 H new ATOM 447 N PRO A 34 4.217 -8.570 -1.950 1.00 0.00 N ATOM 448 CA PRO A 34 3.329 -7.672 -2.694 1.00 0.00 C ATOM 449 C PRO A 34 2.088 -7.291 -1.895 1.00 0.00 C ATOM 450 O PRO A 34 1.389 -8.155 -1.365 1.00 0.00 O ATOM 451 CB PRO A 34 2.942 -8.496 -3.924 1.00 0.00 C ATOM 452 CG PRO A 34 3.092 -9.914 -3.493 1.00 0.00 C ATOM 453 CD PRO A 34 4.233 -9.930 -2.513 1.00 0.00 C ATOM 0 HA PRO A 34 3.813 -6.725 -2.933 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.920 -8.284 -4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.589 -8.269 -4.772 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.175 -10.281 -3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.300 -10.561 -4.345 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.089 -10.686 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.181 -10.151 -3.003 1.00 0.00 H new ATOM 461 N LYS A 35 1.818 -5.993 -1.813 1.00 0.00 N ATOM 462 CA LYS A 35 0.659 -5.497 -1.080 1.00 0.00 C ATOM 463 C LYS A 35 -0.618 -6.187 -1.549 1.00 0.00 C ATOM 464 O LYS A 35 -0.821 -6.425 -2.740 1.00 0.00 O ATOM 465 CB LYS A 35 0.528 -3.982 -1.257 1.00 0.00 C ATOM 466 CG LYS A 35 -0.164 -3.292 -0.094 1.00 0.00 C ATOM 467 CD LYS A 35 0.083 -1.793 -0.109 1.00 0.00 C ATOM 468 CE LYS A 35 -0.452 -1.127 1.149 1.00 0.00 C ATOM 469 NZ LYS A 35 -0.022 0.295 1.250 1.00 0.00 N ATOM 0 H LYS A 35 2.386 -5.265 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 35 0.805 -5.722 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.522 -3.552 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.028 -3.778 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.236 -3.486 -0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.196 -3.712 0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.152 -1.600 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.393 -1.353 -0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.541 -1.178 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.105 -1.674 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.641 0.402 2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.447 0.579 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.854 0.899 1.410 1.00 0.00 H new