USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 113:sc= 0.158 USER MOD Set 1.2: A 17 CYS SG : rot -34:sc= -8.15! USER MOD Set 1.3: A 21 ASN : amide:sc= 0.0395 K(o=-13,f=-17!) USER MOD Set 1.4: A 28 CYS SG : rot 138:sc= 0.728 USER MOD Set 1.5: A 31 CYS SG : rot -57:sc= -6.23! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= 0.426 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 160:sc= -0.171 (180deg=-0.84) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.288 -12.622 1.500 1.00 0.00 N ATOM 101 CA TYR A 11 -1.816 -12.390 0.161 1.00 0.00 C ATOM 102 C TYR A 11 -2.947 -11.366 0.191 1.00 0.00 C ATOM 103 O TYR A 11 -3.848 -11.445 1.026 1.00 0.00 O ATOM 104 CB TYR A 11 -2.316 -13.701 -0.447 1.00 0.00 C ATOM 105 CG TYR A 11 -3.374 -14.390 0.386 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.702 -13.985 0.333 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.045 -15.448 1.225 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.671 -14.611 1.092 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.008 -16.081 1.987 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.319 -15.659 1.917 1.00 0.00 C ATOM 111 OH TYR A 11 -6.282 -16.286 2.675 1.00 0.00 O ATOM 0 HA TYR A 11 -1.009 -11.995 -0.457 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.720 -13.501 -1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.471 -14.377 -0.577 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.981 -13.166 -0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.019 -15.781 1.282 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.698 -14.282 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.736 -16.902 2.634 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.869 -17.004 3.200 1.00 0.00 H new ATOM 121 N TRP A 12 -2.893 -10.408 -0.726 1.00 0.00 N ATOM 122 CA TRP A 12 -3.913 -9.368 -0.806 1.00 0.00 C ATOM 123 C TRP A 12 -4.837 -9.603 -1.996 1.00 0.00 C ATOM 124 O TRP A 12 -4.378 -9.772 -3.126 1.00 0.00 O ATOM 125 CB TRP A 12 -3.258 -7.990 -0.917 1.00 0.00 C ATOM 126 CG TRP A 12 -2.268 -7.892 -2.038 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.016 -8.436 -2.077 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.447 -7.205 -3.282 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.406 -8.129 -3.269 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.264 -7.376 -4.027 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.493 -6.465 -3.840 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.099 -6.832 -5.298 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.328 -5.926 -5.102 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.139 -6.112 -5.820 1.00 0.00 C ATOM 0 H TRP A 12 -2.154 -10.329 -1.425 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.509 -9.407 0.106 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.033 -7.237 -1.060 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.757 -7.757 0.022 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.571 -9.022 -1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.533 -8.415 -3.545 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.414 -6.317 -3.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.183 -6.973 -5.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.129 -5.351 -5.542 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.042 -5.679 -6.804 1.00 0.00 H new ATOM 145 N ASP A 13 -6.139 -9.611 -1.735 1.00 0.00 N ATOM 146 CA ASP A 13 -7.128 -9.824 -2.786 1.00 0.00 C ATOM 147 C ASP A 13 -7.380 -8.536 -3.564 1.00 0.00 C ATOM 148 O ASP A 13 -7.934 -7.574 -3.030 1.00 0.00 O ATOM 149 CB ASP A 13 -8.438 -10.336 -2.186 1.00 0.00 C ATOM 150 CG ASP A 13 -9.086 -9.326 -1.259 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.889 -8.503 -1.747 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.790 -9.359 -0.047 1.00 0.00 O ATOM 0 H ASP A 13 -6.535 -9.473 -0.805 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.735 -10.572 -3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.131 -10.582 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.247 -11.258 -1.637 1.00 0.00 H new ATOM 157 N CYS A 14 -6.969 -8.524 -4.827 1.00 0.00 N ATOM 158 CA CYS A 14 -7.148 -7.354 -5.679 1.00 0.00 C ATOM 159 C CYS A 14 -8.615 -6.937 -5.729 1.00 0.00 C ATOM 160 O CYS A 14 -9.503 -7.709 -5.368 1.00 0.00 O ATOM 161 CB CYS A 14 -6.641 -7.645 -7.093 1.00 0.00 C ATOM 162 SG CYS A 14 -6.746 -6.223 -8.227 1.00 0.00 S ATOM 0 H CYS A 14 -6.509 -9.312 -5.284 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.569 -6.534 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.604 -7.974 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.215 -8.472 -7.510 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.548 -5.829 -8.541 1.00 0.00 H new ATOM 167 N SER A 15 -8.860 -5.710 -6.178 1.00 0.00 N ATOM 168 CA SER A 15 -10.219 -5.188 -6.272 1.00 0.00 C ATOM 169 C SER A 15 -10.610 -4.950 -7.727 1.00 0.00 C ATOM 170 O SER A 15 -11.774 -5.095 -8.101 1.00 0.00 O ATOM 171 CB SER A 15 -10.343 -3.886 -5.478 1.00 0.00 C ATOM 172 OG SER A 15 -9.371 -2.942 -5.893 1.00 0.00 O ATOM 0 H SER A 15 -8.136 -5.059 -6.482 1.00 0.00 H new ATOM 0 HA SER A 15 -10.897 -5.929 -5.849 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.341 -3.468 -5.612 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.224 -4.092 -4.414 1.00 0.00 H new ATOM 0 HG SER A 15 -9.472 -2.118 -5.372 1.00 0.00 H new ATOM 178 N VAL A 16 -9.628 -4.583 -8.545 1.00 0.00 N ATOM 179 CA VAL A 16 -9.868 -4.325 -9.959 1.00 0.00 C ATOM 180 C VAL A 16 -10.230 -5.609 -10.698 1.00 0.00 C ATOM 181 O VAL A 16 -11.329 -5.739 -11.237 1.00 0.00 O ATOM 182 CB VAL A 16 -8.636 -3.689 -10.631 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.850 -3.564 -12.131 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.333 -2.333 -10.012 1.00 0.00 C ATOM 0 H VAL A 16 -8.659 -4.458 -8.252 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.704 -3.628 -10.016 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.777 -4.339 -10.465 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.969 -3.113 -12.588 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.014 -4.553 -12.559 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.720 -2.936 -12.323 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.460 -1.898 -10.498 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.190 -1.672 -10.146 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.132 -2.456 -8.948 1.00 0.00 H new ATOM 194 N CYS A 17 -9.298 -6.556 -10.719 1.00 0.00 N ATOM 195 CA CYS A 17 -9.518 -7.830 -11.391 1.00 0.00 C ATOM 196 C CYS A 17 -9.765 -8.944 -10.378 1.00 0.00 C ATOM 197 O CYS A 17 -9.851 -10.119 -10.738 1.00 0.00 O ATOM 198 CB CYS A 17 -8.315 -8.182 -12.269 1.00 0.00 C ATOM 199 SG CYS A 17 -6.785 -8.510 -11.336 1.00 0.00 S ATOM 0 H CYS A 17 -8.383 -6.465 -10.278 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.403 -7.732 -12.020 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.559 -9.060 -12.866 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.135 -7.363 -12.965 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.747 -7.749 -10.283 1.00 0.00 H new ATOM 204 N THR A 18 -9.878 -8.568 -9.108 1.00 0.00 N ATOM 205 CA THR A 18 -10.115 -9.533 -8.043 1.00 0.00 C ATOM 206 C THR A 18 -9.162 -10.718 -8.153 1.00 0.00 C ATOM 207 O THR A 18 -9.511 -11.843 -7.795 1.00 0.00 O ATOM 208 CB THR A 18 -11.565 -10.051 -8.065 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.854 -10.753 -6.851 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.792 -10.972 -9.255 1.00 0.00 C ATOM 0 H THR A 18 -9.809 -7.601 -8.792 1.00 0.00 H new ATOM 0 HA THR A 18 -9.938 -9.013 -7.101 1.00 0.00 H new ATOM 0 HB THR A 18 -12.232 -9.194 -8.156 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.156 -11.421 -6.685 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.823 -11.326 -9.250 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.600 -10.427 -10.179 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.116 -11.824 -9.190 1.00 0.00 H new ATOM 218 N PHE A 19 -7.958 -10.458 -8.651 1.00 0.00 N ATOM 219 CA PHE A 19 -6.954 -11.505 -8.809 1.00 0.00 C ATOM 220 C PHE A 19 -6.160 -11.696 -7.520 1.00 0.00 C ATOM 221 O PHE A 19 -5.818 -10.729 -6.840 1.00 0.00 O ATOM 222 CB PHE A 19 -6.005 -11.161 -9.959 1.00 0.00 C ATOM 223 CG PHE A 19 -4.946 -12.200 -10.193 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.252 -13.388 -10.836 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.643 -11.987 -9.770 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.279 -14.346 -11.051 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.666 -12.941 -9.983 1.00 0.00 C ATOM 228 CZ PHE A 19 -2.984 -14.121 -10.626 1.00 0.00 C ATOM 0 H PHE A 19 -7.653 -9.532 -8.952 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.470 -12.437 -9.039 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.585 -11.033 -10.873 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.525 -10.205 -9.750 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.262 -13.568 -11.173 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.389 -11.065 -9.268 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.531 -15.270 -11.551 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.655 -12.764 -9.647 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.222 -14.867 -10.796 1.00 0.00 H new ATOM 238 N ARG A 20 -5.872 -12.951 -7.191 1.00 0.00 N ATOM 239 CA ARG A 20 -5.120 -13.270 -5.983 1.00 0.00 C ATOM 240 C ARG A 20 -3.619 -13.154 -6.230 1.00 0.00 C ATOM 241 O ARG A 20 -3.073 -13.811 -7.116 1.00 0.00 O ATOM 242 CB ARG A 20 -5.461 -14.682 -5.503 1.00 0.00 C ATOM 243 CG ARG A 20 -4.996 -14.973 -4.086 1.00 0.00 C ATOM 244 CD ARG A 20 -5.347 -16.391 -3.664 1.00 0.00 C ATOM 245 NE ARG A 20 -4.391 -17.368 -4.177 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.181 -18.555 -3.619 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.857 -18.909 -2.534 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.294 -19.390 -4.145 1.00 0.00 N ATOM 0 H ARG A 20 -6.148 -13.763 -7.743 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.400 -12.553 -5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.540 -14.825 -5.559 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.009 -15.406 -6.181 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.918 -14.829 -4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.456 -14.263 -3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.375 -16.449 -2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.346 -16.639 -4.022 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.855 -17.126 -5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.539 -18.269 -2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.695 -19.821 -2.107 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.772 -19.121 -4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.134 -20.301 -3.715 1.00 0.00 H new ATOM 262 N ASN A 21 -2.958 -12.313 -5.441 1.00 0.00 N ATOM 263 CA ASN A 21 -1.520 -12.110 -5.575 1.00 0.00 C ATOM 264 C ASN A 21 -0.798 -12.463 -4.278 1.00 0.00 C ATOM 265 O ASN A 21 -1.423 -12.611 -3.228 1.00 0.00 O ATOM 266 CB ASN A 21 -1.223 -10.659 -5.958 1.00 0.00 C ATOM 267 CG ASN A 21 -2.016 -10.206 -7.169 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.548 -10.305 -8.304 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.224 -9.707 -6.932 1.00 0.00 N ATOM 0 H ASN A 21 -3.395 -11.761 -4.703 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.157 -12.769 -6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.452 -10.009 -5.113 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.158 -10.551 -6.164 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.805 -9.387 -7.707 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.571 -9.644 -5.975 1.00 0.00 H new ATOM 276 N SER A 22 0.522 -12.597 -4.360 1.00 0.00 N ATOM 277 CA SER A 22 1.330 -12.936 -3.194 1.00 0.00 C ATOM 278 C SER A 22 1.696 -11.684 -2.404 1.00 0.00 C ATOM 279 O SER A 22 1.790 -10.590 -2.961 1.00 0.00 O ATOM 280 CB SER A 22 2.601 -13.672 -3.625 1.00 0.00 C ATOM 281 OG SER A 22 3.507 -12.791 -4.265 1.00 0.00 O ATOM 0 H SER A 22 1.055 -12.476 -5.221 1.00 0.00 H new ATOM 0 HA SER A 22 0.740 -13.590 -2.551 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.079 -14.120 -2.754 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.342 -14.487 -4.301 1.00 0.00 H new ATOM 0 HG SER A 22 4.311 -13.284 -4.529 1.00 0.00 H new ATOM 287 N ALA A 23 1.902 -11.852 -1.102 1.00 0.00 N ATOM 288 CA ALA A 23 2.260 -10.737 -0.235 1.00 0.00 C ATOM 289 C ALA A 23 3.503 -10.019 -0.749 1.00 0.00 C ATOM 290 O ALA A 23 3.556 -8.790 -0.769 1.00 0.00 O ATOM 291 CB ALA A 23 2.481 -11.226 1.189 1.00 0.00 C ATOM 0 H ALA A 23 1.827 -12.750 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 23 1.434 -10.026 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.748 -10.383 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.566 -11.687 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.288 -11.959 1.201 1.00 0.00 H new ATOM 297 N GLU A 24 4.501 -10.794 -1.161 1.00 0.00 N ATOM 298 CA GLU A 24 5.744 -10.230 -1.674 1.00 0.00 C ATOM 299 C GLU A 24 5.469 -9.243 -2.804 1.00 0.00 C ATOM 300 O GLU A 24 6.077 -8.176 -2.872 1.00 0.00 O ATOM 301 CB GLU A 24 6.669 -11.344 -2.169 1.00 0.00 C ATOM 302 CG GLU A 24 8.060 -10.859 -2.543 1.00 0.00 C ATOM 303 CD GLU A 24 8.082 -10.117 -3.865 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.747 -10.736 -4.897 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.436 -8.920 -3.869 1.00 0.00 O ATOM 0 H GLU A 24 4.473 -11.814 -1.150 1.00 0.00 H new ATOM 0 HA GLU A 24 6.233 -9.696 -0.860 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.755 -12.105 -1.393 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.215 -11.823 -3.036 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.436 -10.205 -1.757 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.736 -11.712 -2.598 1.00 0.00 H new ATOM 312 N ALA A 25 4.547 -9.609 -3.690 1.00 0.00 N ATOM 313 CA ALA A 25 4.190 -8.755 -4.816 1.00 0.00 C ATOM 314 C ALA A 25 3.574 -7.445 -4.339 1.00 0.00 C ATOM 315 O ALA A 25 2.558 -7.442 -3.644 1.00 0.00 O ATOM 316 CB ALA A 25 3.230 -9.484 -5.746 1.00 0.00 C ATOM 0 H ALA A 25 4.035 -10.490 -3.649 1.00 0.00 H new ATOM 0 HA ALA A 25 5.102 -8.518 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.971 -8.835 -6.583 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.705 -10.390 -6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.325 -9.750 -5.199 1.00 0.00 H new ATOM 322 N PHE A 26 4.196 -6.332 -4.715 1.00 0.00 N ATOM 323 CA PHE A 26 3.710 -5.015 -4.323 1.00 0.00 C ATOM 324 C PHE A 26 2.491 -4.617 -5.150 1.00 0.00 C ATOM 325 O PHE A 26 1.507 -4.101 -4.619 1.00 0.00 O ATOM 326 CB PHE A 26 4.815 -3.970 -4.489 1.00 0.00 C ATOM 327 CG PHE A 26 6.200 -4.549 -4.439 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.789 -5.069 -5.581 1.00 0.00 C ATOM 329 CD2 PHE A 26 6.912 -4.575 -3.251 1.00 0.00 C ATOM 330 CE1 PHE A 26 8.064 -5.602 -5.539 1.00 0.00 C ATOM 331 CE2 PHE A 26 8.187 -5.107 -3.203 1.00 0.00 C ATOM 332 CZ PHE A 26 8.763 -5.623 -4.348 1.00 0.00 C ATOM 0 H PHE A 26 5.038 -6.317 -5.291 1.00 0.00 H new ATOM 0 HA PHE A 26 3.417 -5.061 -3.274 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.679 -3.457 -5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.715 -3.219 -3.705 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.246 -5.058 -6.514 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.466 -4.175 -2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.513 -6.001 -6.436 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.733 -5.119 -2.271 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.758 -6.042 -4.312 1.00 0.00 H new ATOM 342 N LYS A 27 2.564 -4.859 -6.455 1.00 0.00 N ATOM 343 CA LYS A 27 1.468 -4.528 -7.357 1.00 0.00 C ATOM 344 C LYS A 27 0.868 -5.789 -7.972 1.00 0.00 C ATOM 345 O LYS A 27 1.549 -6.805 -8.117 1.00 0.00 O ATOM 346 CB LYS A 27 1.957 -3.592 -8.465 1.00 0.00 C ATOM 347 CG LYS A 27 3.444 -3.710 -8.748 1.00 0.00 C ATOM 348 CD LYS A 27 3.790 -5.059 -9.356 1.00 0.00 C ATOM 349 CE LYS A 27 3.185 -5.218 -10.742 1.00 0.00 C ATOM 350 NZ LYS A 27 3.579 -6.507 -11.375 1.00 0.00 N ATOM 0 H LYS A 27 3.372 -5.283 -6.911 1.00 0.00 H new ATOM 0 HA LYS A 27 0.695 -4.024 -6.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.404 -3.805 -9.380 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.729 -2.563 -8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.750 -2.914 -9.427 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.004 -3.572 -7.823 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.873 -5.165 -9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.428 -5.856 -8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.099 -5.165 -10.672 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.505 -4.390 -11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.146 -6.577 -12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.614 -6.547 -11.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.252 -7.298 -10.784 1.00 0.00 H new ATOM 364 N CYS A 28 -0.408 -5.717 -8.332 1.00 0.00 N ATOM 365 CA CYS A 28 -1.099 -6.852 -8.932 1.00 0.00 C ATOM 366 C CYS A 28 -0.324 -7.389 -10.131 1.00 0.00 C ATOM 367 O CYS A 28 0.530 -6.701 -10.689 1.00 0.00 O ATOM 368 CB CYS A 28 -2.511 -6.447 -9.362 1.00 0.00 C ATOM 369 SG CYS A 28 -3.635 -7.853 -9.641 1.00 0.00 S ATOM 0 H CYS A 28 -0.986 -4.884 -8.219 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.167 -7.641 -8.183 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.940 -5.799 -8.598 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.446 -5.860 -10.278 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.805 -7.578 -9.146 1.00 0.00 H new ATOM 374 N MET A 29 -0.629 -8.622 -10.522 1.00 0.00 N ATOM 375 CA MET A 29 0.038 -9.251 -11.656 1.00 0.00 C ATOM 376 C MET A 29 -0.912 -9.380 -12.842 1.00 0.00 C ATOM 377 O MET A 29 -0.485 -9.359 -13.996 1.00 0.00 O ATOM 378 CB MET A 29 0.571 -10.630 -11.262 1.00 0.00 C ATOM 379 CG MET A 29 1.453 -11.267 -12.323 1.00 0.00 C ATOM 380 SD MET A 29 2.476 -12.599 -11.668 1.00 0.00 S ATOM 381 CE MET A 29 2.899 -13.474 -13.172 1.00 0.00 C ATOM 0 H MET A 29 -1.334 -9.205 -10.070 1.00 0.00 H new ATOM 0 HA MET A 29 0.875 -8.617 -11.950 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.139 -10.540 -10.336 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.271 -11.291 -11.057 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.826 -11.657 -13.125 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.095 -10.504 -12.762 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.532 -14.328 -12.930 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.988 -13.823 -13.658 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.435 -12.804 -13.844 1.00 0.00 H new ATOM 391 N MET A 30 -2.202 -9.514 -12.550 1.00 0.00 N ATOM 392 CA MET A 30 -3.212 -9.646 -13.594 1.00 0.00 C ATOM 393 C MET A 30 -3.519 -8.292 -14.227 1.00 0.00 C ATOM 394 O MET A 30 -3.210 -8.058 -15.396 1.00 0.00 O ATOM 395 CB MET A 30 -4.492 -10.256 -13.020 1.00 0.00 C ATOM 396 CG MET A 30 -5.745 -9.879 -13.794 1.00 0.00 C ATOM 397 SD MET A 30 -5.746 -10.533 -15.474 1.00 0.00 S ATOM 398 CE MET A 30 -5.666 -12.293 -15.152 1.00 0.00 C ATOM 0 H MET A 30 -2.572 -9.534 -11.600 1.00 0.00 H new ATOM 0 HA MET A 30 -2.818 -10.307 -14.366 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.394 -11.342 -13.009 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.605 -9.936 -11.984 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.621 -10.251 -13.263 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.832 -8.793 -13.831 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.010 -12.840 -16.030 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.637 -12.576 -14.928 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.302 -12.537 -14.301 1.00 0.00 H new ATOM 408 N CYS A 31 -4.128 -7.405 -13.448 1.00 0.00 N ATOM 409 CA CYS A 31 -4.478 -6.075 -13.933 1.00 0.00 C ATOM 410 C CYS A 31 -3.301 -5.115 -13.785 1.00 0.00 C ATOM 411 O CYS A 31 -3.233 -4.090 -14.464 1.00 0.00 O ATOM 412 CB CYS A 31 -5.690 -5.534 -13.170 1.00 0.00 C ATOM 413 SG CYS A 31 -5.309 -4.949 -11.488 1.00 0.00 S ATOM 0 H CYS A 31 -4.390 -7.583 -12.478 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.728 -6.155 -14.991 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.127 -4.713 -13.738 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.446 -6.317 -13.108 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.757 -5.910 -10.809 1.00 0.00 H new ATOM 418 N ASP A 32 -2.377 -5.454 -12.894 1.00 0.00 N ATOM 419 CA ASP A 32 -1.201 -4.624 -12.657 1.00 0.00 C ATOM 420 C ASP A 32 -1.601 -3.263 -12.097 1.00 0.00 C ATOM 421 O ASP A 32 -1.111 -2.227 -12.547 1.00 0.00 O ATOM 422 CB ASP A 32 -0.409 -4.444 -13.953 1.00 0.00 C ATOM 423 CG ASP A 32 0.794 -3.539 -13.775 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.246 -3.373 -12.623 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.283 -2.995 -14.788 1.00 0.00 O ATOM 0 H ASP A 32 -2.419 -6.298 -12.323 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.572 -5.128 -11.923 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.077 -5.419 -14.311 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.062 -4.028 -14.720 1.00 0.00 H new ATOM 430 N VAL A 33 -2.495 -3.273 -11.114 1.00 0.00 N ATOM 431 CA VAL A 33 -2.961 -2.039 -10.492 1.00 0.00 C ATOM 432 C VAL A 33 -2.234 -1.777 -9.178 1.00 0.00 C ATOM 433 O VAL A 33 -1.945 -2.705 -8.421 1.00 0.00 O ATOM 434 CB VAL A 33 -4.478 -2.082 -10.228 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.802 -3.096 -9.141 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.992 -0.701 -9.850 1.00 0.00 C ATOM 0 H VAL A 33 -2.911 -4.122 -10.731 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.744 -1.231 -11.190 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.980 -2.394 -11.144 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.878 -3.113 -8.968 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.470 -4.085 -9.456 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.291 -2.818 -8.220 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.065 -0.750 -9.667 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.485 -0.359 -8.948 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.794 -0.004 -10.664 1.00 0.00 H new ATOM 446 N ARG A 34 -1.943 -0.508 -8.912 1.00 0.00 N ATOM 447 CA ARG A 34 -1.249 -0.124 -7.688 1.00 0.00 C ATOM 448 C ARG A 34 -2.024 -0.582 -6.457 1.00 0.00 C ATOM 449 O ARG A 34 -3.256 -0.570 -6.445 1.00 0.00 O ATOM 450 CB ARG A 34 -1.049 1.392 -7.645 1.00 0.00 C ATOM 451 CG ARG A 34 -0.191 1.860 -6.481 1.00 0.00 C ATOM 452 CD ARG A 34 0.044 3.361 -6.530 1.00 0.00 C ATOM 453 NE ARG A 34 1.236 3.754 -5.782 1.00 0.00 N ATOM 454 CZ ARG A 34 1.650 5.010 -5.666 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.971 5.992 -6.245 1.00 0.00 N ATOM 456 NH2 ARG A 34 2.744 5.288 -4.969 1.00 0.00 N ATOM 0 H ARG A 34 -2.177 0.271 -9.527 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.274 -0.612 -7.684 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.588 1.716 -8.578 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.023 1.877 -7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.676 1.597 -5.541 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.767 1.340 -6.501 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.147 3.678 -7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.826 3.877 -6.123 1.00 0.00 H new ATOM 0 HE ARG A 34 1.780 3.023 -5.324 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.129 5.783 -6.781 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.291 6.956 -6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.268 4.536 -4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.061 6.254 -4.881 1.00 0.00 H new