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 140:sc= 0.71 USER MOD Set 1.2: A 17 CYS SG : rot -53:sc= -1.66 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.45! X(o=1.7!,f=1.6) USER MOD Set 1.4: A 28 CYS SG : rot -1:sc= 1.38 USER MOD Set 1.5: A 31 CYS SG : rot -53:sc= 1.35 USER MOD Set 1.6: A 33 THR OG1 : rot 96:sc= 1.37 USER MOD Single : A 11 THR OG1 : rot -30:sc= 0.153 USER MOD Single : A 16 THR OG1 : 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+ -134:sc= -1.39 (180deg=-2.54!) USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.45) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.817 4.187 7.028 1.00 0.00 N ATOM 109 CA THR A 11 1.612 2.978 6.856 1.00 0.00 C ATOM 110 C THR A 11 0.769 1.728 7.085 1.00 0.00 C ATOM 111 O THR A 11 -0.154 1.732 7.899 1.00 0.00 O ATOM 112 CB THR A 11 2.816 2.955 7.816 1.00 0.00 C ATOM 113 OG1 THR A 11 2.376 3.186 9.159 1.00 0.00 O ATOM 114 CG2 THR A 11 3.841 4.009 7.425 1.00 0.00 C ATOM 0 HA THR A 11 1.977 2.984 5.829 1.00 0.00 H new ATOM 0 HB THR A 11 3.285 1.973 7.751 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.574 3.749 9.148 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.682 3.973 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.196 3.814 6.413 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.381 4.996 7.464 1.00 0.00 H new ATOM 122 N TRP A 12 1.093 0.662 6.364 1.00 0.00 N ATOM 123 CA TRP A 12 0.366 -0.596 6.490 1.00 0.00 C ATOM 124 C TRP A 12 1.240 -1.669 7.129 1.00 0.00 C ATOM 125 O TRP A 12 2.321 -1.980 6.630 1.00 0.00 O ATOM 126 CB TRP A 12 -0.121 -1.067 5.118 1.00 0.00 C ATOM 127 CG TRP A 12 0.937 -1.003 4.058 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.277 0.085 3.306 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.789 -2.071 3.633 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.291 -0.243 2.438 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.623 -1.559 2.619 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.931 -3.409 4.010 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.582 -2.341 1.980 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.884 -4.183 3.375 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.700 -3.647 2.369 1.00 0.00 C ATOM 0 H TRP A 12 1.854 0.643 5.686 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.496 -0.425 7.135 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.481 -2.093 5.201 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.969 -0.455 4.812 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.817 1.059 3.382 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.726 0.391 1.768 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.307 -3.831 4.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.211 -1.930 1.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.002 -5.218 3.659 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.436 -4.277 1.892 1.00 0.00 H new ATOM 146 N ASP A 13 0.765 -2.231 8.235 1.00 0.00 N ATOM 147 CA ASP A 13 1.504 -3.271 8.942 1.00 0.00 C ATOM 148 C ASP A 13 1.524 -4.567 8.136 1.00 0.00 C ATOM 149 O ASP A 13 0.526 -4.943 7.520 1.00 0.00 O ATOM 150 CB ASP A 13 0.884 -3.522 10.318 1.00 0.00 C ATOM 151 CG ASP A 13 0.470 -2.237 11.008 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.501 -1.602 10.546 1.00 0.00 O ATOM 153 OD2 ASP A 13 1.117 -1.867 12.010 1.00 0.00 O ATOM 0 H ASP A 13 -0.128 -1.984 8.661 1.00 0.00 H new ATOM 0 HA ASP A 13 2.531 -2.928 9.072 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.014 -4.169 10.209 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.600 -4.053 10.945 1.00 0.00 H new ATOM 158 N CYS A 14 2.667 -5.245 8.145 1.00 0.00 N ATOM 159 CA CYS A 14 2.819 -6.497 7.414 1.00 0.00 C ATOM 160 C CYS A 14 2.266 -7.668 8.221 1.00 0.00 C ATOM 161 O CYS A 14 2.077 -7.566 9.433 1.00 0.00 O ATOM 162 CB CYS A 14 4.292 -6.742 7.081 1.00 0.00 C ATOM 163 SG CYS A 14 4.560 -7.687 5.547 1.00 0.00 S ATOM 0 H CYS A 14 3.502 -4.948 8.651 1.00 0.00 H new ATOM 0 HA CYS A 14 2.253 -6.419 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.799 -5.781 6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.757 -7.276 7.910 1.00 0.00 H new ATOM 0 HG CYS A 14 5.572 -7.188 4.901 1.00 0.00 H new ATOM 168 N ASP A 15 2.010 -8.780 7.540 1.00 0.00 N ATOM 169 CA ASP A 15 1.480 -9.972 8.194 1.00 0.00 C ATOM 170 C ASP A 15 2.533 -11.074 8.248 1.00 0.00 C ATOM 171 O ASP A 15 2.612 -11.825 9.221 1.00 0.00 O ATOM 172 CB ASP A 15 0.236 -10.472 7.458 1.00 0.00 C ATOM 173 CG ASP A 15 0.537 -10.893 6.033 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.653 -10.004 5.163 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.657 -12.111 5.787 1.00 0.00 O ATOM 0 H ASP A 15 2.161 -8.881 6.536 1.00 0.00 H new ATOM 0 HA ASP A 15 1.206 -9.706 9.215 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.189 -11.316 8.001 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.519 -9.685 7.450 1.00 0.00 H new ATOM 180 N THR A 16 3.340 -11.168 7.196 1.00 0.00 N ATOM 181 CA THR A 16 4.386 -12.180 7.122 1.00 0.00 C ATOM 182 C THR A 16 5.533 -11.855 8.073 1.00 0.00 C ATOM 183 O THR A 16 5.809 -12.606 9.009 1.00 0.00 O ATOM 184 CB THR A 16 4.942 -12.311 5.691 1.00 0.00 C ATOM 185 OG1 THR A 16 3.896 -12.698 4.793 1.00 0.00 O ATOM 186 CG2 THR A 16 6.067 -13.333 5.639 1.00 0.00 C ATOM 0 H THR A 16 3.289 -10.555 6.383 1.00 0.00 H new ATOM 0 HA THR A 16 3.931 -13.126 7.415 1.00 0.00 H new ATOM 0 HB THR A 16 5.339 -11.342 5.389 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.257 -12.777 3.885 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.443 -13.408 4.619 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.874 -13.020 6.301 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.691 -14.305 5.959 1.00 0.00 H new ATOM 194 N CYS A 17 6.198 -10.731 7.828 1.00 0.00 N ATOM 195 CA CYS A 17 7.316 -10.306 8.662 1.00 0.00 C ATOM 196 C CYS A 17 6.839 -9.387 9.783 1.00 0.00 C ATOM 197 O CYS A 17 7.507 -9.240 10.807 1.00 0.00 O ATOM 198 CB CYS A 17 8.369 -9.590 7.814 1.00 0.00 C ATOM 199 SG CYS A 17 7.870 -7.929 7.257 1.00 0.00 S ATOM 0 H CYS A 17 5.982 -10.098 7.058 1.00 0.00 H new ATOM 0 HA CYS A 17 7.762 -11.194 9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.290 -9.507 8.391 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.595 -10.202 6.941 1.00 0.00 H new ATOM 0 HG CYS A 17 6.716 -7.999 6.663 1.00 0.00 H new ATOM 204 N LEU A 18 5.679 -8.772 9.583 1.00 0.00 N ATOM 205 CA LEU A 18 5.111 -7.867 10.576 1.00 0.00 C ATOM 206 C LEU A 18 6.006 -6.649 10.778 1.00 0.00 C ATOM 207 O LEU A 18 6.311 -6.269 11.909 1.00 0.00 O ATOM 208 CB LEU A 18 4.916 -8.597 11.907 1.00 0.00 C ATOM 209 CG LEU A 18 4.110 -9.895 11.848 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.433 -10.778 13.043 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.619 -9.595 11.792 1.00 0.00 C ATOM 0 H LEU A 18 5.113 -8.883 8.742 1.00 0.00 H new ATOM 0 HA LEU A 18 4.143 -7.526 10.209 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.898 -8.821 12.323 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.423 -7.918 12.602 1.00 0.00 H new ATOM 0 HG LEU A 18 4.387 -10.431 10.940 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.850 -11.697 12.984 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.496 -11.021 13.039 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.185 -10.249 13.963 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.061 -10.530 11.750 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.326 -9.037 12.682 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.400 -9.002 10.904 1.00 0.00 H new ATOM 223 N VAL A 19 6.424 -6.038 9.674 1.00 0.00 N ATOM 224 CA VAL A 19 7.282 -4.860 9.729 1.00 0.00 C ATOM 225 C VAL A 19 6.591 -3.648 9.114 1.00 0.00 C ATOM 226 O VAL A 19 5.882 -3.767 8.115 1.00 0.00 O ATOM 227 CB VAL A 19 8.616 -5.103 8.999 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.454 -3.833 8.982 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.379 -6.246 9.651 1.00 0.00 C ATOM 0 H VAL A 19 6.182 -6.339 8.730 1.00 0.00 H new ATOM 0 HA VAL A 19 7.484 -4.664 10.782 1.00 0.00 H new ATOM 0 HB VAL A 19 8.401 -5.382 7.967 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.393 -4.024 8.462 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.907 -3.043 8.466 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.663 -3.521 10.005 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.319 -6.404 9.123 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.585 -5.999 10.692 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.780 -7.156 9.606 1.00 0.00 H new ATOM 239 N GLN A 20 6.804 -2.483 9.717 1.00 0.00 N ATOM 240 CA GLN A 20 6.202 -1.249 9.227 1.00 0.00 C ATOM 241 C GLN A 20 6.782 -0.861 7.871 1.00 0.00 C ATOM 242 O GLN A 20 7.985 -0.976 7.644 1.00 0.00 O ATOM 243 CB GLN A 20 6.421 -0.116 10.232 1.00 0.00 C ATOM 244 CG GLN A 20 5.579 1.118 9.950 1.00 0.00 C ATOM 245 CD GLN A 20 5.364 1.971 11.185 1.00 0.00 C ATOM 246 OE1 GLN A 20 4.581 1.620 12.068 1.00 0.00 O ATOM 247 NE2 GLN A 20 6.059 3.101 11.252 1.00 0.00 N ATOM 0 H GLN A 20 7.388 -2.368 10.545 1.00 0.00 H new ATOM 0 HA GLN A 20 5.132 -1.419 9.108 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.193 -0.481 11.233 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.474 0.164 10.227 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.065 1.717 9.179 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.612 0.810 9.552 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.697 3.353 10.497 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.955 3.717 12.058 1.00 0.00 H new ATOM 256 N ASN A 21 5.917 -0.401 6.973 1.00 0.00 N ATOM 257 CA ASN A 21 6.343 0.004 5.638 1.00 0.00 C ATOM 258 C ASN A 21 5.662 1.303 5.220 1.00 0.00 C ATOM 259 O ASN A 21 4.578 1.632 5.701 1.00 0.00 O ATOM 260 CB ASN A 21 6.030 -1.098 4.624 1.00 0.00 C ATOM 261 CG ASN A 21 6.716 -2.408 4.963 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.869 -2.631 4.594 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.008 -3.281 5.669 1.00 0.00 N ATOM 0 H ASN A 21 4.917 -0.299 7.145 1.00 0.00 H new ATOM 0 HA ASN A 21 7.420 0.171 5.663 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.952 -1.255 4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.342 -0.774 3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.417 -4.179 5.927 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.055 -3.054 5.953 1.00 0.00 H new ATOM 270 N LYS A 22 6.306 2.040 4.321 1.00 0.00 N ATOM 271 CA LYS A 22 5.764 3.303 3.835 1.00 0.00 C ATOM 272 C LYS A 22 4.416 3.090 3.153 1.00 0.00 C ATOM 273 O LYS A 22 4.170 2.064 2.518 1.00 0.00 O ATOM 274 CB LYS A 22 6.743 3.961 2.860 1.00 0.00 C ATOM 275 CG LYS A 22 8.131 4.168 3.439 1.00 0.00 C ATOM 276 CD LYS A 22 8.909 5.216 2.662 1.00 0.00 C ATOM 277 CE LYS A 22 9.577 4.618 1.433 1.00 0.00 C ATOM 278 NZ LYS A 22 8.643 4.539 0.277 1.00 0.00 N ATOM 0 H LYS A 22 7.205 1.783 3.914 1.00 0.00 H new ATOM 0 HA LYS A 22 5.618 3.961 4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.820 3.344 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.341 4.925 2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.049 4.474 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.676 3.224 3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.237 6.018 2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.666 5.662 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.442 5.222 1.160 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.947 3.620 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.720 3.602 -0.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.668 4.687 0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.888 5.273 -0.418 1.00 0.00 H new ATOM 292 N PRO A 23 3.522 4.081 3.285 1.00 0.00 N ATOM 293 CA PRO A 23 2.185 4.025 2.686 1.00 0.00 C ATOM 294 C PRO A 23 2.226 4.132 1.165 1.00 0.00 C ATOM 295 O PRO A 23 1.235 3.859 0.488 1.00 0.00 O ATOM 296 CB PRO A 23 1.476 5.240 3.288 1.00 0.00 C ATOM 297 CG PRO A 23 2.574 6.186 3.636 1.00 0.00 C ATOM 298 CD PRO A 23 3.747 5.332 4.028 1.00 0.00 C ATOM 0 HA PRO A 23 1.686 3.078 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.781 5.685 2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.897 4.964 4.169 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.822 6.825 2.788 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.279 6.843 4.454 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.693 5.798 3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.777 5.160 5.104 1.00 0.00 H new ATOM 306 N GLU A 24 3.378 4.530 0.635 1.00 0.00 N ATOM 307 CA GLU A 24 3.547 4.673 -0.806 1.00 0.00 C ATOM 308 C GLU A 24 4.121 3.397 -1.416 1.00 0.00 C ATOM 309 O GLU A 24 3.777 3.024 -2.537 1.00 0.00 O ATOM 310 CB GLU A 24 4.462 5.858 -1.120 1.00 0.00 C ATOM 311 CG GLU A 24 5.889 5.672 -0.633 1.00 0.00 C ATOM 312 CD GLU A 24 6.816 6.775 -1.105 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.930 6.966 -2.334 1.00 0.00 O ATOM 314 OE2 GLU A 24 7.426 7.445 -0.247 1.00 0.00 O ATOM 0 H GLU A 24 4.208 4.759 1.182 1.00 0.00 H new ATOM 0 HA GLU A 24 2.566 4.855 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.473 6.022 -2.198 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.046 6.757 -0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.895 5.639 0.456 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.266 4.711 -0.983 1.00 0.00 H new ATOM 321 N ALA A 25 4.997 2.734 -0.669 1.00 0.00 N ATOM 322 CA ALA A 25 5.619 1.500 -1.134 1.00 0.00 C ATOM 323 C ALA A 25 4.566 0.471 -1.531 1.00 0.00 C ATOM 324 O ALA A 25 3.553 0.311 -0.848 1.00 0.00 O ATOM 325 CB ALA A 25 6.536 0.934 -0.061 1.00 0.00 C ATOM 0 H ALA A 25 5.292 3.031 0.261 1.00 0.00 H new ATOM 0 HA ALA A 25 6.214 1.732 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.993 0.013 -0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.316 1.660 0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.957 0.723 0.838 1.00 0.00 H new ATOM 331 N ILE A 26 4.811 -0.223 -2.636 1.00 0.00 N ATOM 332 CA ILE A 26 3.883 -1.237 -3.122 1.00 0.00 C ATOM 333 C ILE A 26 4.148 -2.586 -2.462 1.00 0.00 C ATOM 334 O ILE A 26 3.219 -3.342 -2.173 1.00 0.00 O ATOM 335 CB ILE A 26 3.976 -1.399 -4.651 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.402 -1.776 -5.060 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.541 -0.119 -5.347 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.520 -2.218 -6.501 1.00 0.00 C ATOM 0 H ILE A 26 5.644 -0.102 -3.212 1.00 0.00 H new ATOM 0 HA ILE A 26 2.880 -0.898 -2.861 1.00 0.00 H new ATOM 0 HB ILE A 26 3.306 -2.202 -4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.057 -0.920 -4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.757 -2.577 -4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.612 -0.250 -6.427 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.510 0.110 -5.077 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.188 0.702 -5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.558 -2.470 -6.721 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.892 -3.093 -6.666 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.196 -1.410 -7.157 1.00 0.00 H new ATOM 350 N LYS A 27 5.421 -2.882 -2.224 1.00 0.00 N ATOM 351 CA LYS A 27 5.810 -4.139 -1.595 1.00 0.00 C ATOM 352 C LYS A 27 6.592 -3.884 -0.310 1.00 0.00 C ATOM 353 O LYS A 27 6.873 -2.738 0.041 1.00 0.00 O ATOM 354 CB LYS A 27 6.652 -4.977 -2.559 1.00 0.00 C ATOM 355 CG LYS A 27 8.049 -4.426 -2.783 1.00 0.00 C ATOM 356 CD LYS A 27 8.928 -5.419 -3.526 1.00 0.00 C ATOM 357 CE LYS A 27 10.211 -4.767 -4.019 1.00 0.00 C ATOM 358 NZ LYS A 27 11.154 -4.485 -2.901 1.00 0.00 N ATOM 0 H LYS A 27 6.202 -2.268 -2.457 1.00 0.00 H new ATOM 0 HA LYS A 27 4.902 -4.688 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.729 -5.993 -2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.137 -5.039 -3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.988 -3.497 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.504 -4.184 -1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.172 -6.254 -2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.379 -5.830 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.694 -5.420 -4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.971 -3.837 -4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.580 -3.546 -3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.638 -4.506 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.903 -5.206 -2.888 1.00 0.00 H new ATOM 372 N CYS A 28 6.941 -4.960 0.387 1.00 0.00 N ATOM 373 CA CYS A 28 7.692 -4.854 1.633 1.00 0.00 C ATOM 374 C CYS A 28 9.189 -4.750 1.358 1.00 0.00 C ATOM 375 O CYS A 28 9.637 -4.919 0.224 1.00 0.00 O ATOM 376 CB CYS A 28 7.409 -6.063 2.527 1.00 0.00 C ATOM 377 SG CYS A 28 7.527 -5.712 4.311 1.00 0.00 S ATOM 0 H CYS A 28 6.716 -5.916 0.110 1.00 0.00 H new ATOM 0 HA CYS A 28 7.371 -3.948 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.410 -6.438 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.111 -6.859 2.277 1.00 0.00 H new ATOM 0 HG CYS A 28 7.863 -4.469 4.487 1.00 0.00 H new ATOM 382 N VAL A 29 9.959 -4.470 2.405 1.00 0.00 N ATOM 383 CA VAL A 29 11.406 -4.345 2.278 1.00 0.00 C ATOM 384 C VAL A 29 12.119 -5.537 2.907 1.00 0.00 C ATOM 385 O VAL A 29 13.170 -5.965 2.433 1.00 0.00 O ATOM 386 CB VAL A 29 11.917 -3.049 2.936 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.682 -3.085 4.438 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.391 -2.839 2.624 1.00 0.00 C ATOM 0 H VAL A 29 9.605 -4.325 3.350 1.00 0.00 H new ATOM 0 HA VAL A 29 11.628 -4.315 1.211 1.00 0.00 H new ATOM 0 HB VAL A 29 11.359 -2.208 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 29 12.049 -2.162 4.886 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.615 -3.186 4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.213 -3.934 4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.735 -1.919 3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.967 -3.681 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.528 -2.766 1.545 1.00 0.00 H new ATOM 398 N ALA A 30 11.538 -6.068 3.978 1.00 0.00 N ATOM 399 CA ALA A 30 12.116 -7.213 4.672 1.00 0.00 C ATOM 400 C ALA A 30 11.743 -8.519 3.980 1.00 0.00 C ATOM 401 O ALA A 30 12.612 -9.257 3.514 1.00 0.00 O ATOM 402 CB ALA A 30 11.662 -7.234 6.124 1.00 0.00 C ATOM 0 H ALA A 30 10.668 -5.724 4.384 1.00 0.00 H new ATOM 0 HA ALA A 30 13.201 -7.114 4.644 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.101 -8.094 6.630 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.984 -6.318 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.575 -7.305 6.164 1.00 0.00 H new ATOM 408 N CYS A 31 10.446 -8.801 3.916 1.00 0.00 N ATOM 409 CA CYS A 31 9.958 -10.019 3.282 1.00 0.00 C ATOM 410 C CYS A 31 9.747 -9.807 1.785 1.00 0.00 C ATOM 411 O CYS A 31 9.645 -10.765 1.021 1.00 0.00 O ATOM 412 CB CYS A 31 8.648 -10.468 3.933 1.00 0.00 C ATOM 413 SG CYS A 31 7.267 -9.302 3.708 1.00 0.00 S ATOM 0 H CYS A 31 9.714 -8.201 4.296 1.00 0.00 H new ATOM 0 HA CYS A 31 10.710 -10.796 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.363 -11.436 3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.816 -10.613 5.000 1.00 0.00 H new ATOM 0 HG CYS A 31 7.631 -8.117 4.101 1.00 0.00 H new ATOM 418 N GLU A 32 9.683 -8.543 1.376 1.00 0.00 N ATOM 419 CA GLU A 32 9.484 -8.206 -0.029 1.00 0.00 C ATOM 420 C GLU A 32 8.131 -8.708 -0.523 1.00 0.00 C ATOM 421 O GLU A 32 8.019 -9.246 -1.625 1.00 0.00 O ATOM 422 CB GLU A 32 10.605 -8.802 -0.883 1.00 0.00 C ATOM 423 CG GLU A 32 11.815 -7.894 -1.019 1.00 0.00 C ATOM 424 CD GLU A 32 13.098 -8.664 -1.265 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.163 -9.849 -0.875 1.00 0.00 O ATOM 426 OE2 GLU A 32 14.036 -8.082 -1.848 1.00 0.00 O ATOM 0 H GLU A 32 9.766 -7.738 1.996 1.00 0.00 H new ATOM 0 HA GLU A 32 9.505 -7.120 -0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.920 -9.749 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.215 -9.024 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.651 -7.197 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.921 -7.298 -0.112 1.00 0.00 H new ATOM 433 N THR A 33 7.103 -8.530 0.302 1.00 0.00 N ATOM 434 CA THR A 33 5.757 -8.967 -0.049 1.00 0.00 C ATOM 435 C THR A 33 4.932 -7.812 -0.606 1.00 0.00 C ATOM 436 O THR A 33 4.907 -6.712 -0.053 1.00 0.00 O ATOM 437 CB THR A 33 5.026 -9.565 1.167 1.00 0.00 C ATOM 438 OG1 THR A 33 5.692 -10.756 1.602 1.00 0.00 O ATOM 439 CG2 THR A 33 3.578 -9.884 0.825 1.00 0.00 C ATOM 0 H THR A 33 7.177 -8.086 1.217 1.00 0.00 H new ATOM 0 HA THR A 33 5.864 -9.736 -0.814 1.00 0.00 H new ATOM 0 HB THR A 33 5.039 -8.828 1.970 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.307 -10.538 2.333 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.082 -10.305 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.066 -8.971 0.522 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.547 -10.605 0.008 1.00 0.00 H new ATOM 447 N PRO A 34 4.240 -8.065 -1.727 1.00 0.00 N ATOM 448 CA PRO A 34 3.400 -7.059 -2.382 1.00 0.00 C ATOM 449 C PRO A 34 2.153 -6.726 -1.570 1.00 0.00 C ATOM 450 O PRO A 34 1.275 -7.570 -1.386 1.00 0.00 O ATOM 451 CB PRO A 34 3.014 -7.726 -3.705 1.00 0.00 C ATOM 452 CG PRO A 34 3.107 -9.187 -3.433 1.00 0.00 C ATOM 453 CD PRO A 34 4.223 -9.354 -2.439 1.00 0.00 C ATOM 0 HA PRO A 34 3.922 -6.110 -2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.007 -7.444 -4.012 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.687 -7.429 -4.509 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.168 -9.570 -3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.314 -9.742 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.036 -10.186 -1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.174 -9.553 -2.932 1.00 0.00 H new ATOM 461 N LYS A 35 2.080 -5.491 -1.085 1.00 0.00 N ATOM 462 CA LYS A 35 0.940 -5.045 -0.293 1.00 0.00 C ATOM 463 C LYS A 35 -0.367 -5.276 -1.044 1.00 0.00 C ATOM 464 O LYS A 35 -0.453 -5.096 -2.259 1.00 0.00 O ATOM 465 CB LYS A 35 1.085 -3.562 0.057 1.00 0.00 C ATOM 466 CG LYS A 35 -0.104 -2.998 0.816 1.00 0.00 C ATOM 467 CD LYS A 35 -0.211 -1.492 0.644 1.00 0.00 C ATOM 468 CE LYS A 35 -1.460 -0.942 1.315 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.911 0.332 0.689 1.00 0.00 N ATOM 0 H LYS A 35 2.798 -4.780 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 35 0.918 -5.628 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.986 -3.425 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.223 -2.992 -0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.020 -3.472 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.008 -3.238 1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.672 -1.013 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.229 -1.246 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.260 -1.680 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.260 -0.776 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.765 0.674 1.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.158 1.044 0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.126 0.168 -0.315 1.00 0.00 H new