USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=12 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 137:sc= 0.68 USER MOD Set 1.2: A 17 CYS SG : rot -53:sc= -1.45 USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= -0.862 F(o=1,f=2.8) USER MOD Set 1.4: A 28 CYS SG : rot 63:sc= 1.41 USER MOD Set 1.5: A 31 CYS SG : rot -53:sc= 1.61 USER MOD Set 1.6: A 33 THR OG1 : rot 96:sc= 1.4 USER MOD Set 2.1: A 11 THR OG1 : rot 174:sc= 0.323 USER MOD Set 2.2: A 20 GLN :FLIP amide:sc= -1.01! F(o=-1.2,f=-0.68!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.438) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= -0.0226 (180deg=-1.08) USER MOD Single : A 35 LYS NZ :NH3+ 156:sc= 0.857 (180deg=0.564) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.299 4.392 7.079 1.00 0.00 N ATOM 109 CA THR A 11 2.098 3.173 7.104 1.00 0.00 C ATOM 110 C THR A 11 1.223 1.948 7.342 1.00 0.00 C ATOM 111 O THR A 11 0.413 1.922 8.269 1.00 0.00 O ATOM 112 CB THR A 11 3.184 3.235 8.195 1.00 0.00 C ATOM 113 OG1 THR A 11 2.587 3.523 9.464 1.00 0.00 O ATOM 114 CG2 THR A 11 4.223 4.296 7.864 1.00 0.00 C ATOM 0 HA THR A 11 2.578 3.089 6.129 1.00 0.00 H new ATOM 0 HB THR A 11 3.680 2.265 8.239 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.268 3.465 10.167 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.980 4.322 8.648 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.696 4.057 6.911 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.739 5.270 7.795 1.00 0.00 H new ATOM 122 N TRP A 12 1.392 0.933 6.502 1.00 0.00 N ATOM 123 CA TRP A 12 0.618 -0.296 6.622 1.00 0.00 C ATOM 124 C TRP A 12 1.434 -1.390 7.303 1.00 0.00 C ATOM 125 O TRP A 12 2.632 -1.530 7.052 1.00 0.00 O ATOM 126 CB TRP A 12 0.157 -0.771 5.243 1.00 0.00 C ATOM 127 CG TRP A 12 1.263 -0.821 4.232 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.891 0.244 3.651 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.869 -1.996 3.683 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.851 -0.199 2.773 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.858 -1.568 2.775 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.674 -3.367 3.870 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.646 -2.464 2.058 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.457 -4.254 3.158 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.434 -3.801 2.261 1.00 0.00 C ATOM 0 H TRP A 12 2.059 0.937 5.730 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.257 -0.085 7.237 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.285 -1.763 5.337 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.627 -0.106 4.881 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.666 1.281 3.852 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.460 0.396 2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.924 -3.727 4.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.398 -2.116 1.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.314 -5.316 3.295 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.031 -4.520 1.720 1.00 0.00 H new ATOM 146 N ASP A 13 0.780 -2.162 8.163 1.00 0.00 N ATOM 147 CA ASP A 13 1.446 -3.244 8.879 1.00 0.00 C ATOM 148 C ASP A 13 1.498 -4.508 8.027 1.00 0.00 C ATOM 149 O ASP A 13 0.580 -4.788 7.256 1.00 0.00 O ATOM 150 CB ASP A 13 0.726 -3.531 10.197 1.00 0.00 C ATOM 151 CG ASP A 13 1.121 -2.565 11.296 1.00 0.00 C ATOM 152 OD1 ASP A 13 1.306 -1.367 10.994 1.00 0.00 O ATOM 153 OD2 ASP A 13 1.247 -3.005 12.458 1.00 0.00 O ATOM 0 H ASP A 13 -0.211 -2.059 8.382 1.00 0.00 H new ATOM 0 HA ASP A 13 2.468 -2.930 9.093 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.351 -3.475 10.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.949 -4.549 10.515 1.00 0.00 H new ATOM 158 N CYS A 14 2.578 -5.268 8.170 1.00 0.00 N ATOM 159 CA CYS A 14 2.752 -6.502 7.413 1.00 0.00 C ATOM 160 C CYS A 14 2.159 -7.690 8.166 1.00 0.00 C ATOM 161 O CYS A 14 1.870 -7.600 9.359 1.00 0.00 O ATOM 162 CB CYS A 14 4.236 -6.750 7.134 1.00 0.00 C ATOM 163 SG CYS A 14 4.554 -7.786 5.671 1.00 0.00 S ATOM 0 H CYS A 14 3.347 -5.051 8.804 1.00 0.00 H new ATOM 0 HA CYS A 14 2.225 -6.395 6.465 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.735 -5.790 7.002 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.684 -7.225 8.007 1.00 0.00 H new ATOM 0 HG CYS A 14 5.538 -7.282 4.988 1.00 0.00 H new ATOM 168 N ASP A 15 1.981 -8.801 7.460 1.00 0.00 N ATOM 169 CA ASP A 15 1.425 -10.008 8.061 1.00 0.00 C ATOM 170 C ASP A 15 2.470 -11.117 8.120 1.00 0.00 C ATOM 171 O ASP A 15 2.517 -11.891 9.077 1.00 0.00 O ATOM 172 CB ASP A 15 0.205 -10.481 7.269 1.00 0.00 C ATOM 173 CG ASP A 15 0.475 -10.556 5.779 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.506 -9.492 5.127 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.657 -11.680 5.266 1.00 0.00 O ATOM 0 H ASP A 15 2.214 -8.891 6.471 1.00 0.00 H new ATOM 0 HA ASP A 15 1.118 -9.769 9.079 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.100 -11.463 7.630 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.628 -9.802 7.451 1.00 0.00 H new ATOM 180 N THR A 16 3.308 -11.190 7.091 1.00 0.00 N ATOM 181 CA THR A 16 4.351 -12.205 7.024 1.00 0.00 C ATOM 182 C THR A 16 5.484 -11.894 7.996 1.00 0.00 C ATOM 183 O THR A 16 5.744 -12.657 8.927 1.00 0.00 O ATOM 184 CB THR A 16 4.929 -12.325 5.601 1.00 0.00 C ATOM 185 OG1 THR A 16 3.891 -12.675 4.679 1.00 0.00 O ATOM 186 CG2 THR A 16 6.033 -13.371 5.552 1.00 0.00 C ATOM 0 H THR A 16 3.284 -10.557 6.292 1.00 0.00 H new ATOM 0 HA THR A 16 3.888 -13.152 7.301 1.00 0.00 H new ATOM 0 HB THR A 16 5.352 -11.360 5.321 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.266 -12.748 3.776 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.426 -13.438 4.537 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.835 -13.086 6.233 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.630 -14.339 5.850 1.00 0.00 H new ATOM 194 N CYS A 17 6.155 -10.769 7.775 1.00 0.00 N ATOM 195 CA CYS A 17 7.260 -10.356 8.631 1.00 0.00 C ATOM 196 C CYS A 17 6.767 -9.457 9.760 1.00 0.00 C ATOM 197 O CYS A 17 7.406 -9.349 10.808 1.00 0.00 O ATOM 198 CB CYS A 17 8.324 -9.625 7.809 1.00 0.00 C ATOM 199 SG CYS A 17 7.849 -7.938 7.313 1.00 0.00 S ATOM 0 H CYS A 17 5.952 -10.126 7.009 1.00 0.00 H new ATOM 0 HA CYS A 17 7.701 -11.251 9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.246 -9.576 8.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.541 -10.208 6.914 1.00 0.00 H new ATOM 0 HG CYS A 17 6.691 -7.969 6.723 1.00 0.00 H new ATOM 204 N LEU A 18 5.626 -8.812 9.540 1.00 0.00 N ATOM 205 CA LEU A 18 5.045 -7.922 10.539 1.00 0.00 C ATOM 206 C LEU A 18 5.950 -6.720 10.789 1.00 0.00 C ATOM 207 O LEU A 18 6.207 -6.349 11.934 1.00 0.00 O ATOM 208 CB LEU A 18 4.809 -8.677 11.848 1.00 0.00 C ATOM 209 CG LEU A 18 4.042 -9.995 11.734 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.460 -10.953 12.838 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.541 -9.745 11.782 1.00 0.00 C ATOM 0 H LEU A 18 5.085 -8.889 8.679 1.00 0.00 H new ATOM 0 HA LEU A 18 4.090 -7.562 10.157 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.777 -8.881 12.306 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.266 -8.022 12.529 1.00 0.00 H new ATOM 0 HG LEU A 18 4.283 -10.452 10.774 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.904 -11.885 12.741 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.528 -11.157 12.757 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.249 -10.504 13.809 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.011 -10.694 11.700 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.282 -9.266 12.726 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.254 -9.096 10.955 1.00 0.00 H new ATOM 223 N VAL A 19 6.430 -6.112 9.708 1.00 0.00 N ATOM 224 CA VAL A 19 7.304 -4.949 9.809 1.00 0.00 C ATOM 225 C VAL A 19 6.660 -3.721 9.176 1.00 0.00 C ATOM 226 O VAL A 19 6.155 -3.782 8.055 1.00 0.00 O ATOM 227 CB VAL A 19 8.663 -5.209 9.133 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.523 -3.954 9.164 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.379 -6.371 9.805 1.00 0.00 C ATOM 0 H VAL A 19 6.228 -6.406 8.752 1.00 0.00 H new ATOM 0 HA VAL A 19 7.464 -4.764 10.871 1.00 0.00 H new ATOM 0 HB VAL A 19 8.486 -5.475 8.091 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.479 -4.156 8.682 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.012 -3.150 8.634 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.694 -3.656 10.198 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.337 -6.541 9.314 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.546 -6.136 10.856 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.767 -7.270 9.726 1.00 0.00 H new ATOM 239 N GLN A 20 6.681 -2.608 9.902 1.00 0.00 N ATOM 240 CA GLN A 20 6.099 -1.365 9.410 1.00 0.00 C ATOM 241 C GLN A 20 6.771 -0.924 8.114 1.00 0.00 C ATOM 242 O GLN A 20 7.969 -1.127 7.925 1.00 0.00 O ATOM 243 CB GLN A 20 6.228 -0.265 10.465 1.00 0.00 C ATOM 244 CG GLN A 20 5.412 0.979 10.150 1.00 0.00 C ATOM 245 CD GLN A 20 5.170 1.843 11.372 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.076 3.151 11.162 1.00 0.00 O flip ATOM 247 NE2 GLN A 20 5.070 1.342 12.492 1.00 0.00 N flip ATOM 0 H GLN A 20 7.094 -2.542 10.832 1.00 0.00 H new ATOM 0 HA GLN A 20 5.043 -1.543 9.207 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.914 -0.661 11.431 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.277 0.014 10.561 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.930 1.566 9.391 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.454 0.682 9.724 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.149 0.332 12.608 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.908 1.937 13.304 1.00 0.00 H new ATOM 256 N ASN A 21 5.990 -0.320 7.225 1.00 0.00 N ATOM 257 CA ASN A 21 6.510 0.150 5.945 1.00 0.00 C ATOM 258 C ASN A 21 5.859 1.470 5.545 1.00 0.00 C ATOM 259 O ASN A 21 4.923 1.937 6.195 1.00 0.00 O ATOM 260 CB ASN A 21 6.270 -0.900 4.858 1.00 0.00 C ATOM 261 CG ASN A 21 6.744 -2.280 5.272 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.799 -3.178 5.528 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 7.945 -2.535 5.362 1.00 0.00 N flip ATOM 0 H ASN A 21 4.995 -0.144 7.366 1.00 0.00 H new ATOM 0 HA ASN A 21 7.582 0.313 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.206 -0.939 4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.787 -0.600 3.946 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.636 -1.814 5.156 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.249 -3.467 5.643 1.00 0.00 H new ATOM 270 N LYS A 22 6.360 2.068 4.469 1.00 0.00 N ATOM 271 CA LYS A 22 5.827 3.334 3.979 1.00 0.00 C ATOM 272 C LYS A 22 4.569 3.109 3.146 1.00 0.00 C ATOM 273 O LYS A 22 4.451 2.130 2.410 1.00 0.00 O ATOM 274 CB LYS A 22 6.881 4.065 3.144 1.00 0.00 C ATOM 275 CG LYS A 22 8.159 4.367 3.907 1.00 0.00 C ATOM 276 CD LYS A 22 9.320 4.637 2.965 1.00 0.00 C ATOM 277 CE LYS A 22 10.109 3.369 2.674 1.00 0.00 C ATOM 278 NZ LYS A 22 9.597 2.662 1.467 1.00 0.00 N ATOM 0 H LYS A 22 7.135 1.696 3.920 1.00 0.00 H new ATOM 0 HA LYS A 22 5.565 3.948 4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.124 3.460 2.270 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.457 5.000 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.003 5.232 4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.404 3.526 4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.943 5.054 2.031 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.980 5.385 3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.160 3.620 2.529 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.056 2.703 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.324 2.008 1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.741 2.126 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.367 3.357 0.729 1.00 0.00 H new ATOM 292 N PRO A 23 3.608 4.037 3.263 1.00 0.00 N ATOM 293 CA PRO A 23 2.343 3.963 2.526 1.00 0.00 C ATOM 294 C PRO A 23 2.527 4.201 1.032 1.00 0.00 C ATOM 295 O PRO A 23 1.595 4.030 0.247 1.00 0.00 O ATOM 296 CB PRO A 23 1.504 5.083 3.147 1.00 0.00 C ATOM 297 CG PRO A 23 2.502 6.052 3.680 1.00 0.00 C ATOM 298 CD PRO A 23 3.682 5.230 4.123 1.00 0.00 C ATOM 0 HA PRO A 23 1.885 2.977 2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.856 5.550 2.405 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.859 4.702 3.939 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.793 6.772 2.916 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.088 6.621 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.620 5.767 3.985 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.616 4.969 5.179 1.00 0.00 H new ATOM 306 N GLU A 24 3.736 4.596 0.645 1.00 0.00 N ATOM 307 CA GLU A 24 4.041 4.858 -0.757 1.00 0.00 C ATOM 308 C GLU A 24 4.504 3.585 -1.460 1.00 0.00 C ATOM 309 O GLU A 24 4.128 3.322 -2.601 1.00 0.00 O ATOM 310 CB GLU A 24 5.118 5.939 -0.874 1.00 0.00 C ATOM 311 CG GLU A 24 6.461 5.526 -0.294 1.00 0.00 C ATOM 312 CD GLU A 24 7.550 6.546 -0.562 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.498 7.641 0.036 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.455 6.248 -1.369 1.00 0.00 O ATOM 0 H GLU A 24 4.519 4.741 1.282 1.00 0.00 H new ATOM 0 HA GLU A 24 3.130 5.209 -1.241 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.249 6.197 -1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.774 6.840 -0.366 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.359 5.383 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.756 4.566 -0.717 1.00 0.00 H new ATOM 321 N ALA A 25 5.324 2.799 -0.769 1.00 0.00 N ATOM 322 CA ALA A 25 5.837 1.554 -1.325 1.00 0.00 C ATOM 323 C ALA A 25 4.705 0.574 -1.614 1.00 0.00 C ATOM 324 O ALA A 25 3.766 0.446 -0.828 1.00 0.00 O ATOM 325 CB ALA A 25 6.849 0.929 -0.376 1.00 0.00 C ATOM 0 H ALA A 25 5.647 3.003 0.177 1.00 0.00 H new ATOM 0 HA ALA A 25 6.333 1.784 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.224 -0.001 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.679 1.619 -0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.370 0.720 0.581 1.00 0.00 H new ATOM 331 N ILE A 26 4.800 -0.115 -2.747 1.00 0.00 N ATOM 332 CA ILE A 26 3.784 -1.084 -3.139 1.00 0.00 C ATOM 333 C ILE A 26 3.994 -2.418 -2.431 1.00 0.00 C ATOM 334 O ILE A 26 3.035 -3.118 -2.104 1.00 0.00 O ATOM 335 CB ILE A 26 3.786 -1.317 -4.661 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.162 -1.799 -5.123 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.392 -0.043 -5.393 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.146 -2.455 -6.486 1.00 0.00 C ATOM 0 H ILE A 26 5.570 -0.020 -3.409 1.00 0.00 H new ATOM 0 HA ILE A 26 2.821 -0.667 -2.845 1.00 0.00 H new ATOM 0 HB ILE A 26 3.053 -2.089 -4.896 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.847 -0.951 -5.145 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.554 -2.507 -4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.398 -0.224 -6.468 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.393 0.261 -5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.103 0.748 -5.154 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.155 -2.772 -6.749 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.487 -3.323 -6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.784 -1.743 -7.228 1.00 0.00 H new ATOM 350 N LYS A 27 5.255 -2.764 -2.195 1.00 0.00 N ATOM 351 CA LYS A 27 5.593 -4.013 -1.522 1.00 0.00 C ATOM 352 C LYS A 27 6.388 -3.747 -0.248 1.00 0.00 C ATOM 353 O LYS A 27 6.710 -2.601 0.067 1.00 0.00 O ATOM 354 CB LYS A 27 6.396 -4.919 -2.458 1.00 0.00 C ATOM 355 CG LYS A 27 7.734 -4.331 -2.872 1.00 0.00 C ATOM 356 CD LYS A 27 8.582 -5.347 -3.619 1.00 0.00 C ATOM 357 CE LYS A 27 8.309 -5.310 -5.115 1.00 0.00 C ATOM 358 NZ LYS A 27 7.090 -6.086 -5.475 1.00 0.00 N ATOM 0 H LYS A 27 6.060 -2.197 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 27 4.664 -4.514 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.566 -5.877 -1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.805 -5.120 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.569 -3.458 -3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.271 -3.987 -1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.638 -5.146 -3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.376 -6.346 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.189 -4.276 -5.437 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.168 -5.713 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.194 -6.470 -6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.965 -6.869 -4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.258 -5.462 -5.439 1.00 0.00 H new ATOM 372 N CYS A 28 6.705 -4.812 0.480 1.00 0.00 N ATOM 373 CA CYS A 28 7.464 -4.695 1.719 1.00 0.00 C ATOM 374 C CYS A 28 8.954 -4.533 1.431 1.00 0.00 C ATOM 375 O CYS A 28 9.401 -4.711 0.298 1.00 0.00 O ATOM 376 CB CYS A 28 7.234 -5.924 2.601 1.00 0.00 C ATOM 377 SG CYS A 28 7.455 -5.612 4.382 1.00 0.00 S ATOM 0 H CYS A 28 6.447 -5.767 0.233 1.00 0.00 H new ATOM 0 HA CYS A 28 7.115 -3.807 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.224 -6.296 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.921 -6.713 2.293 1.00 0.00 H new ATOM 0 HG CYS A 28 6.580 -4.737 4.781 1.00 0.00 H new ATOM 382 N VAL A 29 9.718 -4.195 2.465 1.00 0.00 N ATOM 383 CA VAL A 29 11.157 -4.011 2.324 1.00 0.00 C ATOM 384 C VAL A 29 11.923 -5.176 2.941 1.00 0.00 C ATOM 385 O VAL A 29 12.994 -5.550 2.463 1.00 0.00 O ATOM 386 CB VAL A 29 11.622 -2.699 2.984 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.309 -2.709 4.472 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.108 -2.481 2.745 1.00 0.00 C ATOM 0 H VAL A 29 9.364 -4.043 3.409 1.00 0.00 H new ATOM 0 HA VAL A 29 11.367 -3.967 1.255 1.00 0.00 H new ATOM 0 HB VAL A 29 11.078 -1.871 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.645 -1.774 4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.234 -2.815 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.824 -3.545 4.946 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.420 -1.550 3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.671 -3.311 3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.300 -2.426 1.673 1.00 0.00 H new ATOM 398 N ALA A 30 11.366 -5.747 4.004 1.00 0.00 N ATOM 399 CA ALA A 30 11.995 -6.872 4.685 1.00 0.00 C ATOM 400 C ALA A 30 11.701 -8.183 3.965 1.00 0.00 C ATOM 401 O ALA A 30 12.607 -8.835 3.445 1.00 0.00 O ATOM 402 CB ALA A 30 11.526 -6.943 6.130 1.00 0.00 C ATOM 0 H ALA A 30 10.480 -5.449 4.412 1.00 0.00 H new ATOM 0 HA ALA A 30 13.074 -6.716 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.004 -7.788 6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.794 -6.021 6.645 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.444 -7.072 6.155 1.00 0.00 H new ATOM 408 N CYS A 31 10.428 -8.566 3.939 1.00 0.00 N ATOM 409 CA CYS A 31 10.014 -9.801 3.284 1.00 0.00 C ATOM 410 C CYS A 31 9.823 -9.584 1.786 1.00 0.00 C ATOM 411 O CYS A 31 9.863 -10.532 1.002 1.00 0.00 O ATOM 412 CB CYS A 31 8.715 -10.320 3.905 1.00 0.00 C ATOM 413 SG CYS A 31 7.297 -9.194 3.714 1.00 0.00 S ATOM 0 H CYS A 31 9.666 -8.038 4.364 1.00 0.00 H new ATOM 0 HA CYS A 31 10.800 -10.542 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.467 -11.280 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.880 -10.502 4.967 1.00 0.00 H new ATOM 0 HG CYS A 31 7.621 -8.011 4.145 1.00 0.00 H new ATOM 418 N GLU A 32 9.615 -8.330 1.396 1.00 0.00 N ATOM 419 CA GLU A 32 9.418 -7.990 -0.008 1.00 0.00 C ATOM 420 C GLU A 32 8.142 -8.630 -0.548 1.00 0.00 C ATOM 421 O GLU A 32 8.126 -9.173 -1.653 1.00 0.00 O ATOM 422 CB GLU A 32 10.620 -8.442 -0.839 1.00 0.00 C ATOM 423 CG GLU A 32 11.931 -7.807 -0.409 1.00 0.00 C ATOM 424 CD GLU A 32 13.076 -8.141 -1.345 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.964 -7.834 -2.551 1.00 0.00 O ATOM 426 OE2 GLU A 32 14.083 -8.709 -0.873 1.00 0.00 O ATOM 0 H GLU A 32 9.579 -7.534 2.032 1.00 0.00 H new ATOM 0 HA GLU A 32 9.321 -6.907 -0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.711 -9.526 -0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.437 -8.203 -1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.808 -6.725 -0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.180 -8.143 0.598 1.00 0.00 H new ATOM 433 N THR A 33 7.073 -8.561 0.239 1.00 0.00 N ATOM 434 CA THR A 33 5.793 -9.134 -0.158 1.00 0.00 C ATOM 435 C THR A 33 4.883 -8.076 -0.770 1.00 0.00 C ATOM 436 O THR A 33 4.805 -6.941 -0.297 1.00 0.00 O ATOM 437 CB THR A 33 5.073 -9.785 1.039 1.00 0.00 C ATOM 438 OG1 THR A 33 5.845 -10.883 1.536 1.00 0.00 O ATOM 439 CG2 THR A 33 3.689 -10.271 0.638 1.00 0.00 C ATOM 0 H THR A 33 7.068 -8.114 1.156 1.00 0.00 H new ATOM 0 HA THR A 33 6.007 -9.900 -0.904 1.00 0.00 H new ATOM 0 HB THR A 33 4.964 -9.035 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.392 -10.583 2.292 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.200 -10.727 1.499 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.095 -9.427 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.779 -11.008 -0.160 1.00 0.00 H new ATOM 447 N PRO A 34 4.176 -8.452 -1.846 1.00 0.00 N ATOM 448 CA PRO A 34 3.257 -7.549 -2.544 1.00 0.00 C ATOM 449 C PRO A 34 2.015 -7.232 -1.718 1.00 0.00 C ATOM 450 O PRO A 34 1.223 -8.120 -1.403 1.00 0.00 O ATOM 451 CB PRO A 34 2.876 -8.334 -3.802 1.00 0.00 C ATOM 452 CG PRO A 34 3.067 -9.763 -3.429 1.00 0.00 C ATOM 453 CD PRO A 34 4.219 -9.788 -2.463 1.00 0.00 C ATOM 0 HA PRO A 34 3.715 -6.582 -2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.845 -8.136 -4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.507 -8.058 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.165 -10.171 -2.972 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.282 -10.371 -4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.104 -10.577 -1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.166 -9.965 -2.972 1.00 0.00 H new ATOM 461 N LYS A 35 1.850 -5.961 -1.369 1.00 0.00 N ATOM 462 CA LYS A 35 0.704 -5.525 -0.581 1.00 0.00 C ATOM 463 C LYS A 35 -0.604 -5.951 -1.240 1.00 0.00 C ATOM 464 O LYS A 35 -0.763 -5.883 -2.459 1.00 0.00 O ATOM 465 CB LYS A 35 0.727 -4.005 -0.405 1.00 0.00 C ATOM 466 CG LYS A 35 -0.098 -3.516 0.773 1.00 0.00 C ATOM 467 CD LYS A 35 0.003 -2.009 0.937 1.00 0.00 C ATOM 468 CE LYS A 35 -0.980 -1.495 1.978 1.00 0.00 C ATOM 469 NZ LYS A 35 -0.985 -0.007 2.048 1.00 0.00 N ATOM 0 H LYS A 35 2.497 -5.213 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 35 0.768 -5.999 0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.759 -3.678 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.356 -3.537 -1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.141 -3.798 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.243 -4.006 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.018 -1.741 1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.191 -1.524 -0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.982 -1.851 1.738 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.722 -1.904 2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.895 0.319 2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.214 0.314 2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.850 0.386 1.095 1.00 0.00 H new