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 138:sc= 0.739 USER MOD Set 1.2: A 17 CYS SG : rot -51:sc= -1.33 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.87 K(o=-1.1,f=0.81) USER MOD Set 1.4: A 28 CYS SG : rot -110:sc= 0.742 USER MOD Set 1.5: A 31 CYS SG : rot -53:sc= 0.381 USER MOD Set 1.6: A 33 THR OG1 : rot 99:sc= 0.251 USER MOD Set 2.1: A 11 THR OG1 : rot -30:sc= 0.0846 USER MOD Set 2.2: A 20 GLN : amide:sc= 0 X(o=0.085,f=0.16) 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+ -152:sc= 0 (180deg=-0.00164) USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= -0.0244 (180deg=-0.252) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.164 4.465 7.211 1.00 0.00 N ATOM 109 CA THR A 11 1.930 3.227 7.134 1.00 0.00 C ATOM 110 C THR A 11 1.025 2.010 7.286 1.00 0.00 C ATOM 111 O THR A 11 0.027 2.053 8.006 1.00 0.00 O ATOM 112 CB THR A 11 3.025 3.176 8.215 1.00 0.00 C ATOM 113 OG1 THR A 11 2.442 3.349 9.512 1.00 0.00 O ATOM 114 CG2 THR A 11 4.072 4.255 7.977 1.00 0.00 C ATOM 0 HA THR A 11 2.399 3.207 6.150 1.00 0.00 H new ATOM 0 HB THR A 11 3.511 2.202 8.162 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.642 3.911 9.439 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.835 4.199 8.753 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.535 4.104 7.002 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.597 5.236 8.005 1.00 0.00 H new ATOM 122 N TRP A 12 1.379 0.927 6.604 1.00 0.00 N ATOM 123 CA TRP A 12 0.597 -0.303 6.664 1.00 0.00 C ATOM 124 C TRP A 12 1.408 -1.432 7.291 1.00 0.00 C ATOM 125 O TRP A 12 2.552 -1.675 6.907 1.00 0.00 O ATOM 126 CB TRP A 12 0.135 -0.707 5.263 1.00 0.00 C ATOM 127 CG TRP A 12 1.244 -0.731 4.256 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.856 0.348 3.685 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.871 -1.892 3.699 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.826 -0.072 2.807 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.855 -1.441 2.797 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.698 -3.267 3.875 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.661 -2.319 2.076 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.497 -4.136 3.158 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.469 -3.660 2.268 1.00 0.00 C ATOM 0 H TRP A 12 2.202 0.875 6.003 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.278 -0.119 7.288 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.325 -1.694 5.310 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.635 -0.013 4.928 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.613 1.380 3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.427 0.537 2.252 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.953 -3.644 4.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.411 -1.954 1.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.370 -5.201 3.286 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.079 -4.365 1.723 1.00 0.00 H new ATOM 146 N ASP A 13 0.808 -2.119 8.257 1.00 0.00 N ATOM 147 CA ASP A 13 1.474 -3.225 8.936 1.00 0.00 C ATOM 148 C ASP A 13 1.491 -4.472 8.057 1.00 0.00 C ATOM 149 O ASP A 13 0.514 -4.775 7.372 1.00 0.00 O ATOM 150 CB ASP A 13 0.778 -3.530 10.263 1.00 0.00 C ATOM 151 CG ASP A 13 -0.587 -4.162 10.068 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.274 -3.801 9.090 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.967 -5.018 10.894 1.00 0.00 O ATOM 0 H ASP A 13 -0.138 -1.930 8.588 1.00 0.00 H new ATOM 0 HA ASP A 13 2.504 -2.929 9.135 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.404 -4.199 10.853 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.670 -2.608 10.834 1.00 0.00 H new ATOM 158 N CYS A 14 2.609 -5.190 8.080 1.00 0.00 N ATOM 159 CA CYS A 14 2.755 -6.403 7.284 1.00 0.00 C ATOM 160 C CYS A 14 2.123 -7.598 7.993 1.00 0.00 C ATOM 161 O CYS A 14 1.828 -7.539 9.187 1.00 0.00 O ATOM 162 CB CYS A 14 4.234 -6.683 7.009 1.00 0.00 C ATOM 163 SG CYS A 14 4.541 -7.620 5.478 1.00 0.00 S ATOM 0 H CYS A 14 3.427 -4.953 8.641 1.00 0.00 H new ATOM 0 HA CYS A 14 2.239 -6.250 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.768 -5.735 6.955 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.651 -7.236 7.851 1.00 0.00 H new ATOM 0 HG CYS A 14 5.569 -7.118 4.861 1.00 0.00 H new ATOM 168 N ASP A 15 1.920 -8.680 7.250 1.00 0.00 N ATOM 169 CA ASP A 15 1.326 -9.889 7.807 1.00 0.00 C ATOM 170 C ASP A 15 2.357 -11.009 7.900 1.00 0.00 C ATOM 171 O ASP A 15 2.362 -11.787 8.855 1.00 0.00 O ATOM 172 CB ASP A 15 0.140 -10.341 6.952 1.00 0.00 C ATOM 173 CG ASP A 15 -0.788 -9.195 6.599 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.461 -8.672 7.512 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.841 -8.821 5.409 1.00 0.00 O ATOM 0 H ASP A 15 2.158 -8.744 6.260 1.00 0.00 H new ATOM 0 HA ASP A 15 0.973 -9.660 8.813 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.510 -10.800 6.036 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.420 -11.107 7.489 1.00 0.00 H new ATOM 180 N THR A 16 3.231 -11.087 6.900 1.00 0.00 N ATOM 181 CA THR A 16 4.265 -12.113 6.868 1.00 0.00 C ATOM 182 C THR A 16 5.355 -11.828 7.895 1.00 0.00 C ATOM 183 O THR A 16 5.526 -12.577 8.857 1.00 0.00 O ATOM 184 CB THR A 16 4.908 -12.218 5.472 1.00 0.00 C ATOM 185 OG1 THR A 16 3.911 -12.548 4.497 1.00 0.00 O ATOM 186 CG2 THR A 16 6.005 -13.272 5.459 1.00 0.00 C ATOM 0 H THR A 16 3.242 -10.452 6.102 1.00 0.00 H new ATOM 0 HA THR A 16 3.779 -13.058 7.110 1.00 0.00 H new ATOM 0 HB THR A 16 5.351 -11.253 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.327 -12.611 3.612 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.444 -13.328 4.463 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.776 -13.003 6.181 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.582 -14.241 5.724 1.00 0.00 H new ATOM 194 N CYS A 17 6.088 -10.739 7.687 1.00 0.00 N ATOM 195 CA CYS A 17 7.161 -10.355 8.596 1.00 0.00 C ATOM 196 C CYS A 17 6.634 -9.457 9.712 1.00 0.00 C ATOM 197 O CYS A 17 7.243 -9.348 10.776 1.00 0.00 O ATOM 198 CB CYS A 17 8.273 -9.634 7.830 1.00 0.00 C ATOM 199 SG CYS A 17 7.846 -7.938 7.322 1.00 0.00 S ATOM 0 H CYS A 17 5.958 -10.107 6.897 1.00 0.00 H new ATOM 0 HA CYS A 17 7.566 -11.263 9.044 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.167 -9.601 8.453 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.524 -10.215 6.943 1.00 0.00 H new ATOM 0 HG CYS A 17 6.703 -7.945 6.702 1.00 0.00 H new ATOM 204 N LEU A 18 5.497 -8.817 9.461 1.00 0.00 N ATOM 205 CA LEU A 18 4.886 -7.929 10.443 1.00 0.00 C ATOM 206 C LEU A 18 5.792 -6.737 10.738 1.00 0.00 C ATOM 207 O LEU A 18 6.031 -6.398 11.897 1.00 0.00 O ATOM 208 CB LEU A 18 4.592 -8.692 11.736 1.00 0.00 C ATOM 209 CG LEU A 18 3.822 -10.004 11.580 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.209 -10.983 12.678 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.322 -9.748 11.596 1.00 0.00 C ATOM 0 H LEU A 18 4.980 -8.897 8.585 1.00 0.00 H new ATOM 0 HA LEU A 18 3.950 -7.556 10.027 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.539 -8.906 12.231 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.026 -8.038 12.400 1.00 0.00 H new ATOM 0 HG LEU A 18 4.085 -10.445 10.618 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.651 -11.911 12.551 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.277 -11.191 12.620 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.976 -10.550 13.651 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.790 -10.693 11.484 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.042 -9.284 12.542 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.058 -9.083 10.774 1.00 0.00 H new ATOM 223 N VAL A 19 6.291 -6.105 9.681 1.00 0.00 N ATOM 224 CA VAL A 19 7.167 -4.949 9.826 1.00 0.00 C ATOM 225 C VAL A 19 6.549 -3.707 9.192 1.00 0.00 C ATOM 226 O VAL A 19 6.002 -3.768 8.092 1.00 0.00 O ATOM 227 CB VAL A 19 8.545 -5.205 9.187 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.361 -3.922 9.144 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.289 -6.294 9.946 1.00 0.00 C ATOM 0 H VAL A 19 6.104 -6.374 8.715 1.00 0.00 H new ATOM 0 HA VAL A 19 7.295 -4.782 10.896 1.00 0.00 H new ATOM 0 HB VAL A 19 8.394 -5.545 8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.331 -4.123 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.832 -3.174 8.554 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.506 -3.549 10.158 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.261 -6.462 9.481 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.431 -5.984 10.981 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.709 -7.217 9.920 1.00 0.00 H new ATOM 239 N GLN A 20 6.641 -2.583 9.895 1.00 0.00 N ATOM 240 CA GLN A 20 6.090 -1.327 9.401 1.00 0.00 C ATOM 241 C GLN A 20 6.827 -0.865 8.148 1.00 0.00 C ATOM 242 O GLN A 20 8.040 -1.029 8.034 1.00 0.00 O ATOM 243 CB GLN A 20 6.172 -0.248 10.482 1.00 0.00 C ATOM 244 CG GLN A 20 5.082 0.806 10.375 1.00 0.00 C ATOM 245 CD GLN A 20 4.927 1.616 11.647 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.913 2.002 12.275 1.00 0.00 O ATOM 247 NE2 GLN A 20 3.684 1.879 12.033 1.00 0.00 N ATOM 0 H GLN A 20 7.092 -2.516 10.808 1.00 0.00 H new ATOM 0 HA GLN A 20 5.044 -1.495 9.145 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.112 -0.722 11.462 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.145 0.240 10.423 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.311 1.477 9.547 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.135 0.321 10.140 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.896 1.539 11.482 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.517 2.421 12.881 1.00 0.00 H new ATOM 256 N ASN A 21 6.084 -0.287 7.210 1.00 0.00 N ATOM 257 CA ASN A 21 6.667 0.199 5.964 1.00 0.00 C ATOM 258 C ASN A 21 6.003 1.499 5.522 1.00 0.00 C ATOM 259 O ASN A 21 5.072 1.984 6.166 1.00 0.00 O ATOM 260 CB ASN A 21 6.526 -0.857 4.866 1.00 0.00 C ATOM 261 CG ASN A 21 6.966 -2.233 5.327 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.161 -2.510 5.440 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.000 -3.104 5.595 1.00 0.00 N ATOM 0 H ASN A 21 5.077 -0.144 7.289 1.00 0.00 H new ATOM 0 HA ASN A 21 7.725 0.394 6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.487 -0.901 4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.119 -0.560 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.235 -4.046 5.908 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.023 -2.831 5.487 1.00 0.00 H new ATOM 270 N LYS A 22 6.487 2.060 4.420 1.00 0.00 N ATOM 271 CA LYS A 22 5.940 3.303 3.889 1.00 0.00 C ATOM 272 C LYS A 22 4.636 3.048 3.140 1.00 0.00 C ATOM 273 O LYS A 22 4.446 2.006 2.514 1.00 0.00 O ATOM 274 CB LYS A 22 6.953 3.973 2.958 1.00 0.00 C ATOM 275 CG LYS A 22 8.212 4.443 3.666 1.00 0.00 C ATOM 276 CD LYS A 22 9.411 4.438 2.733 1.00 0.00 C ATOM 277 CE LYS A 22 10.090 3.077 2.706 1.00 0.00 C ATOM 278 NZ LYS A 22 11.102 2.940 3.790 1.00 0.00 N ATOM 0 H LYS A 22 7.258 1.673 3.876 1.00 0.00 H new ATOM 0 HA LYS A 22 5.732 3.967 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.229 3.272 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.479 4.826 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.057 5.449 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.412 3.797 4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.091 4.706 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.126 5.196 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.339 2.294 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.571 2.931 1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.542 1.999 3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.833 3.671 3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.639 3.054 4.714 1.00 0.00 H new ATOM 292 N PRO A 23 3.717 4.023 3.203 1.00 0.00 N ATOM 293 CA PRO A 23 2.415 3.927 2.534 1.00 0.00 C ATOM 294 C PRO A 23 2.537 4.005 1.016 1.00 0.00 C ATOM 295 O PRO A 23 1.741 3.411 0.290 1.00 0.00 O ATOM 296 CB PRO A 23 1.650 5.139 3.073 1.00 0.00 C ATOM 297 CG PRO A 23 2.708 6.114 3.459 1.00 0.00 C ATOM 298 CD PRO A 23 3.876 5.292 3.931 1.00 0.00 C ATOM 0 HA PRO A 23 1.924 2.974 2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.985 5.556 2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.031 4.868 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.989 6.741 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.356 6.780 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.826 5.773 3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.851 5.142 5.010 1.00 0.00 H new ATOM 306 N GLU A 24 3.537 4.742 0.544 1.00 0.00 N ATOM 307 CA GLU A 24 3.761 4.898 -0.888 1.00 0.00 C ATOM 308 C GLU A 24 4.212 3.581 -1.514 1.00 0.00 C ATOM 309 O GLU A 24 3.768 3.214 -2.602 1.00 0.00 O ATOM 310 CB GLU A 24 4.807 5.984 -1.149 1.00 0.00 C ATOM 311 CG GLU A 24 4.411 7.350 -0.614 1.00 0.00 C ATOM 312 CD GLU A 24 2.954 7.679 -0.874 1.00 0.00 C ATOM 313 OE1 GLU A 24 2.655 8.232 -1.953 1.00 0.00 O ATOM 314 OE2 GLU A 24 2.114 7.385 0.002 1.00 0.00 O ATOM 0 H GLU A 24 4.205 5.240 1.132 1.00 0.00 H new ATOM 0 HA GLU A 24 2.818 5.195 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.751 5.684 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.980 6.060 -2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.602 7.385 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.039 8.112 -1.074 1.00 0.00 H new ATOM 321 N ALA A 25 5.099 2.876 -0.819 1.00 0.00 N ATOM 322 CA ALA A 25 5.609 1.600 -1.305 1.00 0.00 C ATOM 323 C ALA A 25 4.472 0.620 -1.574 1.00 0.00 C ATOM 324 O ALA A 25 3.492 0.574 -0.830 1.00 0.00 O ATOM 325 CB ALA A 25 6.593 1.010 -0.305 1.00 0.00 C ATOM 0 H ALA A 25 5.479 3.167 0.082 1.00 0.00 H new ATOM 0 HA ALA A 25 6.128 1.779 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.966 0.057 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.428 1.697 -0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.091 0.852 0.650 1.00 0.00 H new ATOM 331 N ILE A 26 4.610 -0.162 -2.639 1.00 0.00 N ATOM 332 CA ILE A 26 3.595 -1.141 -3.004 1.00 0.00 C ATOM 333 C ILE A 26 3.845 -2.477 -2.312 1.00 0.00 C ATOM 334 O ILE A 26 2.906 -3.185 -1.946 1.00 0.00 O ATOM 335 CB ILE A 26 3.550 -1.365 -4.527 1.00 0.00 C ATOM 336 CG1 ILE A 26 4.918 -1.825 -5.037 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.115 -0.092 -5.238 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.873 -2.436 -6.420 1.00 0.00 C ATOM 0 H ILE A 26 5.415 -0.136 -3.264 1.00 0.00 H new ATOM 0 HA ILE A 26 2.637 -0.738 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 26 2.820 -2.146 -4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.598 -0.973 -5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.330 -2.554 -4.340 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.088 -0.267 -6.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.122 0.197 -4.893 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.822 0.708 -5.018 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.877 -2.739 -6.717 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.219 -3.308 -6.412 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.491 -1.702 -7.130 1.00 0.00 H new ATOM 350 N LYS A 27 5.117 -2.815 -2.134 1.00 0.00 N ATOM 351 CA LYS A 27 5.493 -4.065 -1.483 1.00 0.00 C ATOM 352 C LYS A 27 6.324 -3.798 -0.232 1.00 0.00 C ATOM 353 O LYS A 27 6.644 -2.650 0.080 1.00 0.00 O ATOM 354 CB LYS A 27 6.279 -4.952 -2.451 1.00 0.00 C ATOM 355 CG LYS A 27 7.673 -4.433 -2.756 1.00 0.00 C ATOM 356 CD LYS A 27 8.624 -5.563 -3.113 1.00 0.00 C ATOM 357 CE LYS A 27 8.397 -6.055 -4.534 1.00 0.00 C ATOM 358 NZ LYS A 27 9.016 -5.148 -5.540 1.00 0.00 N ATOM 0 H LYS A 27 5.906 -2.241 -2.431 1.00 0.00 H new ATOM 0 HA LYS A 27 4.579 -4.581 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.358 -5.954 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.721 -5.041 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.625 -3.722 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.058 -3.892 -1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.653 -5.221 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.488 -6.389 -2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.814 -7.056 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.327 -6.133 -4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.486 -5.207 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.992 -4.170 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.003 -5.433 -5.703 1.00 0.00 H new ATOM 372 N CYS A 28 6.672 -4.864 0.480 1.00 0.00 N ATOM 373 CA CYS A 28 7.468 -4.745 1.697 1.00 0.00 C ATOM 374 C CYS A 28 8.954 -4.637 1.367 1.00 0.00 C ATOM 375 O CYS A 28 9.363 -4.841 0.224 1.00 0.00 O ATOM 376 CB CYS A 28 7.223 -5.948 2.610 1.00 0.00 C ATOM 377 SG CYS A 28 7.441 -5.592 4.383 1.00 0.00 S ATOM 0 H CYS A 28 6.416 -5.821 0.236 1.00 0.00 H new ATOM 0 HA CYS A 28 7.162 -3.836 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.210 -6.315 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.903 -6.751 2.325 1.00 0.00 H new ATOM 0 HG CYS A 28 8.508 -6.193 4.818 1.00 0.00 H new ATOM 382 N VAL A 29 9.756 -4.314 2.376 1.00 0.00 N ATOM 383 CA VAL A 29 11.197 -4.180 2.194 1.00 0.00 C ATOM 384 C VAL A 29 11.943 -5.336 2.849 1.00 0.00 C ATOM 385 O VAL A 29 12.988 -5.769 2.363 1.00 0.00 O ATOM 386 CB VAL A 29 11.715 -2.852 2.778 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.486 -2.804 4.281 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.188 -2.664 2.448 1.00 0.00 C ATOM 0 H VAL A 29 9.433 -4.140 3.328 1.00 0.00 H new ATOM 0 HA VAL A 29 11.383 -4.193 1.120 1.00 0.00 H new ATOM 0 HB VAL A 29 11.157 -2.033 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.858 -1.859 4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.420 -2.889 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.016 -3.629 4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.537 -1.721 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.764 -3.486 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.320 -2.650 1.366 1.00 0.00 H new ATOM 398 N ALA A 30 11.400 -5.833 3.956 1.00 0.00 N ATOM 399 CA ALA A 30 12.013 -6.941 4.677 1.00 0.00 C ATOM 400 C ALA A 30 11.716 -8.272 3.994 1.00 0.00 C ATOM 401 O ALA A 30 12.623 -8.945 3.503 1.00 0.00 O ATOM 402 CB ALA A 30 11.528 -6.966 6.119 1.00 0.00 C ATOM 0 H ALA A 30 10.536 -5.485 4.373 1.00 0.00 H new ATOM 0 HA ALA A 30 13.093 -6.792 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.994 -7.799 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.797 -6.031 6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.445 -7.087 6.137 1.00 0.00 H new ATOM 408 N CYS A 31 10.442 -8.646 3.968 1.00 0.00 N ATOM 409 CA CYS A 31 10.024 -9.897 3.346 1.00 0.00 C ATOM 410 C CYS A 31 9.901 -9.739 1.833 1.00 0.00 C ATOM 411 O CYS A 31 9.886 -10.724 1.096 1.00 0.00 O ATOM 412 CB CYS A 31 8.689 -10.362 3.931 1.00 0.00 C ATOM 413 SG CYS A 31 7.327 -9.173 3.709 1.00 0.00 S ATOM 0 H CYS A 31 9.680 -8.100 4.371 1.00 0.00 H new ATOM 0 HA CYS A 31 10.786 -10.648 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.411 -11.308 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.819 -10.555 4.996 1.00 0.00 H new ATOM 0 HG CYS A 31 7.686 -8.011 4.168 1.00 0.00 H new ATOM 418 N GLU A 32 9.814 -8.492 1.380 1.00 0.00 N ATOM 419 CA GLU A 32 9.692 -8.205 -0.045 1.00 0.00 C ATOM 420 C GLU A 32 8.405 -8.798 -0.611 1.00 0.00 C ATOM 421 O GLU A 32 8.396 -9.362 -1.705 1.00 0.00 O ATOM 422 CB GLU A 32 10.899 -8.760 -0.805 1.00 0.00 C ATOM 423 CG GLU A 32 12.078 -7.803 -0.855 1.00 0.00 C ATOM 424 CD GLU A 32 12.021 -6.869 -2.048 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.298 -7.327 -3.175 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.699 -5.678 -1.853 1.00 0.00 O ATOM 0 H GLU A 32 9.826 -7.666 1.978 1.00 0.00 H new ATOM 0 HA GLU A 32 9.659 -7.123 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.217 -9.691 -0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.596 -9.004 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.102 -7.214 0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.005 -8.376 -0.891 1.00 0.00 H new ATOM 433 N THR A 33 7.318 -8.666 0.143 1.00 0.00 N ATOM 434 CA THR A 33 6.025 -9.189 -0.281 1.00 0.00 C ATOM 435 C THR A 33 5.110 -8.068 -0.761 1.00 0.00 C ATOM 436 O THR A 33 5.051 -6.987 -0.174 1.00 0.00 O ATOM 437 CB THR A 33 5.327 -9.953 0.860 1.00 0.00 C ATOM 438 OG1 THR A 33 6.089 -11.114 1.209 1.00 0.00 O ATOM 439 CG2 THR A 33 3.921 -10.367 0.453 1.00 0.00 C ATOM 0 H THR A 33 7.308 -8.201 1.051 1.00 0.00 H new ATOM 0 HA THR A 33 6.216 -9.877 -1.105 1.00 0.00 H new ATOM 0 HB THR A 33 5.258 -9.291 1.723 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.635 -10.922 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.448 -10.905 1.275 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.335 -9.479 0.215 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.971 -11.014 -0.423 1.00 0.00 H new ATOM 447 N PRO A 34 4.376 -8.330 -1.853 1.00 0.00 N ATOM 448 CA PRO A 34 3.449 -7.355 -2.436 1.00 0.00 C ATOM 449 C PRO A 34 2.228 -7.118 -1.553 1.00 0.00 C ATOM 450 O PRO A 34 1.451 -8.036 -1.290 1.00 0.00 O ATOM 451 CB PRO A 34 3.034 -8.007 -3.758 1.00 0.00 C ATOM 452 CG PRO A 34 3.223 -9.468 -3.536 1.00 0.00 C ATOM 453 CD PRO A 34 4.396 -9.597 -2.603 1.00 0.00 C ATOM 0 HA PRO A 34 3.910 -6.374 -2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.998 -7.775 -4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.647 -7.650 -4.585 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.329 -9.916 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.414 -9.984 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.291 -10.457 -1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.331 -9.727 -3.148 1.00 0.00 H new ATOM 461 N LYS A 35 2.065 -5.880 -1.098 1.00 0.00 N ATOM 462 CA LYS A 35 0.937 -5.520 -0.247 1.00 0.00 C ATOM 463 C LYS A 35 -0.387 -5.859 -0.924 1.00 0.00 C ATOM 464 O LYS A 35 -0.564 -5.662 -2.127 1.00 0.00 O ATOM 465 CB LYS A 35 0.983 -4.028 0.091 1.00 0.00 C ATOM 466 CG LYS A 35 -0.039 -3.610 1.134 1.00 0.00 C ATOM 467 CD LYS A 35 -0.156 -2.097 1.224 1.00 0.00 C ATOM 468 CE LYS A 35 -1.257 -1.680 2.187 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.603 -2.093 1.703 1.00 0.00 N ATOM 0 H LYS A 35 2.700 -5.109 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 35 1.011 -6.098 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.981 -3.776 0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.817 -3.452 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.010 -4.037 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.246 -4.012 2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.795 -1.676 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.362 -1.687 0.235 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.071 -2.123 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.234 -0.598 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.335 -1.583 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.692 -1.868 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.723 -3.117 1.842 1.00 0.00 H new