USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 143:sc= -0.143 USER MOD Set 1.2: A 17 CYS SG : rot -35:sc= -7.67! USER MOD Set 1.3: A 21 ASN : amide:sc= 0.155 K(o=-11,f=-16!) USER MOD Set 1.4: A 28 CYS SG : rot -2:sc= 0.721 USER MOD Set 1.5: A 31 CYS SG : rot -53:sc= -3.69 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 -11:sc= 0.621 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.376 -13.041 1.459 1.00 0.00 N ATOM 101 CA TYR A 11 -1.750 -12.521 0.149 1.00 0.00 C ATOM 102 C TYR A 11 -2.787 -11.410 0.279 1.00 0.00 C ATOM 103 O TYR A 11 -3.533 -11.354 1.257 1.00 0.00 O ATOM 104 CB TYR A 11 -2.298 -13.646 -0.731 1.00 0.00 C ATOM 105 CG TYR A 11 -3.157 -14.638 0.020 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.308 -14.230 0.682 1.00 0.00 C ATOM 107 CD2 TYR A 11 -2.817 -15.985 0.067 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.095 -15.134 1.370 1.00 0.00 C ATOM 109 CE2 TYR A 11 -3.598 -16.896 0.751 1.00 0.00 C ATOM 110 CZ TYR A 11 -4.736 -16.465 1.401 1.00 0.00 C ATOM 111 OH TYR A 11 -5.518 -17.368 2.084 1.00 0.00 O ATOM 0 HA TYR A 11 -0.857 -12.105 -0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.884 -13.210 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.464 -14.176 -1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.593 -13.188 0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.926 -16.325 -0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.986 -14.800 1.880 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.320 -17.939 0.777 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.127 -18.263 2.007 1.00 0.00 H new ATOM 121 N TRP A 12 -2.828 -10.529 -0.713 1.00 0.00 N ATOM 122 CA TRP A 12 -3.774 -9.419 -0.711 1.00 0.00 C ATOM 123 C TRP A 12 -4.750 -9.533 -1.877 1.00 0.00 C ATOM 124 O TRP A 12 -4.342 -9.717 -3.024 1.00 0.00 O ATOM 125 CB TRP A 12 -3.028 -8.086 -0.783 1.00 0.00 C ATOM 126 CG TRP A 12 -2.090 -7.992 -1.948 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.889 -8.628 -2.086 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.274 -7.216 -3.137 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.316 -8.293 -3.289 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.146 -7.430 -3.953 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.283 -6.364 -3.592 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.001 -6.820 -5.196 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.138 -5.759 -4.826 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.005 -5.990 -5.617 1.00 0.00 C ATOM 0 H TRP A 12 -2.217 -10.561 -1.529 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.342 -9.460 0.219 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.753 -7.275 -0.844 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.466 -7.942 0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.454 -9.296 -1.357 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.583 -8.632 -3.632 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.161 -6.181 -2.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.127 -6.995 -5.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.911 -5.097 -5.187 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.922 -5.504 -6.578 1.00 0.00 H new ATOM 145 N ASP A 13 -6.039 -9.423 -1.577 1.00 0.00 N ATOM 146 CA ASP A 13 -7.073 -9.512 -2.602 1.00 0.00 C ATOM 147 C ASP A 13 -7.126 -8.234 -3.433 1.00 0.00 C ATOM 148 O ASP A 13 -7.040 -7.129 -2.898 1.00 0.00 O ATOM 149 CB ASP A 13 -8.436 -9.775 -1.960 1.00 0.00 C ATOM 150 CG ASP A 13 -8.602 -9.052 -0.638 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.097 -7.917 -0.514 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.239 -9.622 0.273 1.00 0.00 O ATOM 0 H ASP A 13 -6.393 -9.272 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.825 -10.343 -3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.224 -9.460 -2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.560 -10.846 -1.803 1.00 0.00 H new ATOM 157 N CYS A 14 -7.268 -8.393 -4.745 1.00 0.00 N ATOM 158 CA CYS A 14 -7.331 -7.253 -5.651 1.00 0.00 C ATOM 159 C CYS A 14 -8.753 -6.705 -5.739 1.00 0.00 C ATOM 160 O CYS A 14 -9.711 -7.374 -5.352 1.00 0.00 O ATOM 161 CB CYS A 14 -6.841 -7.653 -7.044 1.00 0.00 C ATOM 162 SG CYS A 14 -6.749 -6.271 -8.226 1.00 0.00 S ATOM 0 H CYS A 14 -7.342 -9.301 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.682 -6.471 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.854 -8.106 -6.954 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.507 -8.417 -7.446 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.706 -6.420 -8.988 1.00 0.00 H new ATOM 167 N SER A 15 -8.881 -5.485 -6.250 1.00 0.00 N ATOM 168 CA SER A 15 -10.185 -4.846 -6.385 1.00 0.00 C ATOM 169 C SER A 15 -10.551 -4.665 -7.855 1.00 0.00 C ATOM 170 O SER A 15 -11.718 -4.774 -8.234 1.00 0.00 O ATOM 171 CB SER A 15 -10.188 -3.490 -5.676 1.00 0.00 C ATOM 172 OG SER A 15 -9.737 -3.613 -4.339 1.00 0.00 O ATOM 0 H SER A 15 -8.098 -4.919 -6.577 1.00 0.00 H new ATOM 0 HA SER A 15 -10.929 -5.493 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.548 -2.792 -6.216 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.195 -3.073 -5.687 1.00 0.00 H new ATOM 0 HG SER A 15 -9.747 -2.733 -3.908 1.00 0.00 H new ATOM 178 N VAL A 16 -9.546 -4.388 -8.679 1.00 0.00 N ATOM 179 CA VAL A 16 -9.760 -4.193 -10.108 1.00 0.00 C ATOM 180 C VAL A 16 -10.158 -5.498 -10.788 1.00 0.00 C ATOM 181 O VAL A 16 -11.270 -5.630 -11.302 1.00 0.00 O ATOM 182 CB VAL A 16 -8.499 -3.634 -10.794 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.707 -3.537 -12.297 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.132 -2.278 -10.209 1.00 0.00 C ATOM 0 H VAL A 16 -8.575 -4.293 -8.381 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.571 -3.471 -10.210 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.672 -4.320 -10.610 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.806 -3.140 -12.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.918 -4.528 -12.700 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.546 -2.874 -12.506 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.239 -1.897 -10.705 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.956 -1.581 -10.361 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.938 -2.383 -9.142 1.00 0.00 H new ATOM 194 N CYS A 17 -9.244 -6.462 -10.786 1.00 0.00 N ATOM 195 CA CYS A 17 -9.499 -7.759 -11.402 1.00 0.00 C ATOM 196 C CYS A 17 -9.803 -8.814 -10.343 1.00 0.00 C ATOM 197 O CYS A 17 -10.110 -9.963 -10.664 1.00 0.00 O ATOM 198 CB CYS A 17 -8.294 -8.194 -12.240 1.00 0.00 C ATOM 199 SG CYS A 17 -6.821 -8.621 -11.257 1.00 0.00 S ATOM 0 H CYS A 17 -8.320 -6.370 -10.365 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.369 -7.660 -12.051 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.577 -9.056 -12.844 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.037 -7.391 -12.931 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.754 -7.845 -10.216 1.00 0.00 H new ATOM 204 N THR A 18 -9.717 -8.416 -9.077 1.00 0.00 N ATOM 205 CA THR A 18 -9.982 -9.326 -7.970 1.00 0.00 C ATOM 206 C THR A 18 -9.130 -10.585 -8.077 1.00 0.00 C ATOM 207 O THR A 18 -9.549 -11.668 -7.666 1.00 0.00 O ATOM 208 CB THR A 18 -11.468 -9.729 -7.917 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.765 -10.647 -8.976 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.365 -8.506 -8.034 1.00 0.00 C ATOM 0 H THR A 18 -9.466 -7.469 -8.793 1.00 0.00 H new ATOM 0 HA THR A 18 -9.725 -8.793 -7.055 1.00 0.00 H new ATOM 0 HB THR A 18 -11.657 -10.209 -6.957 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.009 -10.684 -9.598 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.409 -8.816 -7.994 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.157 -7.822 -7.211 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.172 -8.002 -8.981 1.00 0.00 H new ATOM 218 N PHE A 19 -7.931 -10.437 -8.631 1.00 0.00 N ATOM 219 CA PHE A 19 -7.019 -11.564 -8.792 1.00 0.00 C ATOM 220 C PHE A 19 -6.165 -11.755 -7.542 1.00 0.00 C ATOM 221 O PHE A 19 -5.762 -10.786 -6.897 1.00 0.00 O ATOM 222 CB PHE A 19 -6.118 -11.348 -10.010 1.00 0.00 C ATOM 223 CG PHE A 19 -5.151 -12.472 -10.247 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.608 -13.754 -10.506 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.784 -12.246 -10.211 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.719 -14.790 -10.724 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.891 -13.279 -10.428 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.359 -14.552 -10.686 1.00 0.00 C ATOM 0 H PHE A 19 -7.568 -9.548 -8.976 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.616 -12.463 -8.944 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.741 -11.223 -10.895 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.560 -10.421 -9.879 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.670 -13.946 -10.538 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.412 -11.252 -10.011 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.088 -15.785 -10.924 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.828 -13.090 -10.396 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.663 -15.360 -10.858 1.00 0.00 H new ATOM 238 N ARG A 20 -5.893 -13.011 -7.205 1.00 0.00 N ATOM 239 CA ARG A 20 -5.089 -13.331 -6.032 1.00 0.00 C ATOM 240 C ARG A 20 -3.601 -13.173 -6.332 1.00 0.00 C ATOM 241 O ARG A 20 -3.064 -13.831 -7.222 1.00 0.00 O ATOM 242 CB ARG A 20 -5.376 -14.759 -5.563 1.00 0.00 C ATOM 243 CG ARG A 20 -4.599 -15.160 -4.320 1.00 0.00 C ATOM 244 CD ARG A 20 -3.265 -15.796 -4.678 1.00 0.00 C ATOM 245 NE ARG A 20 -3.379 -17.242 -4.856 1.00 0.00 N ATOM 246 CZ ARG A 20 -2.338 -18.067 -4.849 1.00 0.00 C ATOM 247 NH1 ARG A 20 -1.112 -17.592 -4.674 1.00 0.00 N ATOM 248 NH2 ARG A 20 -2.521 -19.370 -5.018 1.00 0.00 N ATOM 0 H ARG A 20 -6.218 -13.824 -7.728 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.358 -12.634 -5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.443 -14.859 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.137 -15.452 -6.370 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.429 -14.282 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.190 -15.860 -3.730 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.883 -15.347 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.539 -15.583 -3.893 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.308 -17.639 -4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.967 -16.591 -4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.315 -18.228 -4.669 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.462 -19.739 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.721 -20.002 -5.012 1.00 0.00 H new ATOM 262 N ASN A 21 -2.941 -12.294 -5.584 1.00 0.00 N ATOM 263 CA ASN A 21 -1.516 -12.049 -5.771 1.00 0.00 C ATOM 264 C ASN A 21 -0.746 -12.303 -4.479 1.00 0.00 C ATOM 265 O ASN A 21 -1.290 -12.171 -3.383 1.00 0.00 O ATOM 266 CB ASN A 21 -1.283 -10.612 -6.243 1.00 0.00 C ATOM 267 CG ASN A 21 -2.350 -10.140 -7.211 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.197 -10.258 -8.427 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.440 -9.604 -6.674 1.00 0.00 N ATOM 0 H ASN A 21 -3.371 -11.740 -4.843 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.150 -12.739 -6.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.261 -9.948 -5.379 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.306 -10.544 -6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.193 -9.270 -7.275 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.524 -9.526 -5.660 1.00 0.00 H new ATOM 276 N SER A 22 0.525 -12.669 -4.616 1.00 0.00 N ATOM 277 CA SER A 22 1.370 -12.945 -3.461 1.00 0.00 C ATOM 278 C SER A 22 1.680 -11.662 -2.695 1.00 0.00 C ATOM 279 O SER A 22 1.660 -10.569 -3.260 1.00 0.00 O ATOM 280 CB SER A 22 2.672 -13.616 -3.903 1.00 0.00 C ATOM 281 OG SER A 22 3.310 -14.259 -2.813 1.00 0.00 O ATOM 0 H SER A 22 0.992 -12.781 -5.516 1.00 0.00 H new ATOM 0 HA SER A 22 0.828 -13.621 -2.799 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.462 -14.344 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.342 -12.871 -4.332 1.00 0.00 H new ATOM 0 HG SER A 22 4.139 -14.681 -3.122 1.00 0.00 H new ATOM 287 N ALA A 23 1.968 -11.805 -1.406 1.00 0.00 N ATOM 288 CA ALA A 23 2.284 -10.659 -0.562 1.00 0.00 C ATOM 289 C ALA A 23 3.507 -9.913 -1.086 1.00 0.00 C ATOM 290 O ALA A 23 3.480 -8.693 -1.243 1.00 0.00 O ATOM 291 CB ALA A 23 2.512 -11.108 0.874 1.00 0.00 C ATOM 0 H ALA A 23 1.989 -12.703 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 23 1.435 -9.975 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.747 -10.242 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.610 -11.590 1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.342 -11.814 0.907 1.00 0.00 H new ATOM 297 N GLU A 24 4.577 -10.655 -1.352 1.00 0.00 N ATOM 298 CA GLU A 24 5.811 -10.062 -1.857 1.00 0.00 C ATOM 299 C GLU A 24 5.516 -9.050 -2.960 1.00 0.00 C ATOM 300 O GLU A 24 6.057 -7.944 -2.963 1.00 0.00 O ATOM 301 CB GLU A 24 6.747 -11.151 -2.385 1.00 0.00 C ATOM 302 CG GLU A 24 8.108 -10.628 -2.814 1.00 0.00 C ATOM 303 CD GLU A 24 9.197 -11.677 -2.706 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.265 -12.555 -3.592 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.981 -11.621 -1.736 1.00 0.00 O ATOM 0 H GLU A 24 4.615 -11.667 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 24 6.299 -9.542 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.885 -11.906 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.273 -11.646 -3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.049 -10.275 -3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.374 -9.769 -2.198 1.00 0.00 H new ATOM 312 N ALA A 25 4.655 -9.436 -3.895 1.00 0.00 N ATOM 313 CA ALA A 25 4.287 -8.563 -5.003 1.00 0.00 C ATOM 314 C ALA A 25 3.513 -7.346 -4.508 1.00 0.00 C ATOM 315 O ALA A 25 2.373 -7.464 -4.057 1.00 0.00 O ATOM 316 CB ALA A 25 3.468 -9.330 -6.030 1.00 0.00 C ATOM 0 H ALA A 25 4.199 -10.348 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 25 5.204 -8.211 -5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.200 -8.666 -6.852 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.055 -10.164 -6.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.561 -9.711 -5.561 1.00 0.00 H new ATOM 322 N PHE A 26 4.139 -6.177 -4.595 1.00 0.00 N ATOM 323 CA PHE A 26 3.508 -4.938 -4.154 1.00 0.00 C ATOM 324 C PHE A 26 2.301 -4.603 -5.025 1.00 0.00 C ATOM 325 O PHE A 26 1.272 -4.141 -4.529 1.00 0.00 O ATOM 326 CB PHE A 26 4.515 -3.787 -4.194 1.00 0.00 C ATOM 327 CG PHE A 26 4.870 -3.348 -5.586 1.00 0.00 C ATOM 328 CD1 PHE A 26 5.784 -4.064 -6.341 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.287 -2.219 -6.140 1.00 0.00 C ATOM 330 CE1 PHE A 26 6.112 -3.662 -7.622 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.611 -1.812 -7.421 1.00 0.00 C ATOM 332 CZ PHE A 26 5.524 -2.535 -8.163 1.00 0.00 C ATOM 0 H PHE A 26 5.082 -6.061 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 26 3.166 -5.078 -3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.105 -2.938 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.424 -4.092 -3.675 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.246 -4.947 -5.924 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.571 -1.651 -5.564 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.827 -4.228 -8.200 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.151 -0.930 -7.841 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.778 -2.220 -9.164 1.00 0.00 H new ATOM 342 N LYS A 27 2.434 -4.837 -6.326 1.00 0.00 N ATOM 343 CA LYS A 27 1.355 -4.561 -7.267 1.00 0.00 C ATOM 344 C LYS A 27 0.774 -5.858 -7.823 1.00 0.00 C ATOM 345 O LYS A 27 1.444 -6.890 -7.848 1.00 0.00 O ATOM 346 CB LYS A 27 1.863 -3.685 -8.414 1.00 0.00 C ATOM 347 CG LYS A 27 3.047 -4.280 -9.156 1.00 0.00 C ATOM 348 CD LYS A 27 2.602 -5.307 -10.183 1.00 0.00 C ATOM 349 CE LYS A 27 3.631 -5.469 -11.292 1.00 0.00 C ATOM 350 NZ LYS A 27 4.692 -6.448 -10.925 1.00 0.00 N ATOM 0 H LYS A 27 3.279 -5.217 -6.753 1.00 0.00 H new ATOM 0 HA LYS A 27 0.567 -4.029 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.049 -3.518 -9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.146 -2.710 -8.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.603 -3.485 -9.653 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.727 -4.747 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.440 -6.267 -9.693 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.647 -5.003 -10.613 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.133 -5.798 -12.204 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.087 -4.503 -11.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.374 -6.530 -11.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.184 -6.122 -10.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.260 -7.376 -10.743 1.00 0.00 H new ATOM 364 N CYS A 28 -0.476 -5.796 -8.270 1.00 0.00 N ATOM 365 CA CYS A 28 -1.148 -6.964 -8.827 1.00 0.00 C ATOM 366 C CYS A 28 -0.353 -7.544 -9.993 1.00 0.00 C ATOM 367 O CYS A 28 0.533 -6.889 -10.541 1.00 0.00 O ATOM 368 CB CYS A 28 -2.558 -6.594 -9.291 1.00 0.00 C ATOM 369 SG CYS A 28 -3.655 -8.026 -9.549 1.00 0.00 S ATOM 0 H CYS A 28 -1.044 -4.949 -8.257 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.217 -7.720 -8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.010 -5.932 -8.553 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.487 -6.032 -10.222 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.998 -9.123 -9.315 1.00 0.00 H new ATOM 374 N MET A 29 -0.676 -8.778 -10.367 1.00 0.00 N ATOM 375 CA MET A 29 0.007 -9.446 -11.468 1.00 0.00 C ATOM 376 C MET A 29 -0.910 -9.573 -12.680 1.00 0.00 C ATOM 377 O MET A 29 -0.452 -9.549 -13.822 1.00 0.00 O ATOM 378 CB MET A 29 0.490 -10.831 -11.033 1.00 0.00 C ATOM 379 CG MET A 29 1.600 -10.790 -9.995 1.00 0.00 C ATOM 380 SD MET A 29 3.175 -10.247 -10.685 1.00 0.00 S ATOM 381 CE MET A 29 3.861 -11.809 -11.232 1.00 0.00 C ATOM 0 H MET A 29 -1.406 -9.335 -9.924 1.00 0.00 H new ATOM 0 HA MET A 29 0.869 -8.840 -11.748 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.354 -11.390 -10.629 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.843 -11.375 -11.909 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.311 -10.119 -9.186 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.721 -11.781 -9.559 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.839 -11.639 -11.683 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.967 -12.479 -10.379 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.196 -12.261 -11.968 1.00 0.00 H new ATOM 391 N MET A 30 -2.207 -9.707 -12.423 1.00 0.00 N ATOM 392 CA MET A 30 -3.188 -9.836 -13.494 1.00 0.00 C ATOM 393 C MET A 30 -3.443 -8.490 -14.164 1.00 0.00 C ATOM 394 O MET A 30 -3.153 -8.308 -15.347 1.00 0.00 O ATOM 395 CB MET A 30 -4.500 -10.403 -12.948 1.00 0.00 C ATOM 396 CG MET A 30 -5.729 -9.938 -13.713 1.00 0.00 C ATOM 397 SD MET A 30 -5.720 -10.475 -15.434 1.00 0.00 S ATOM 398 CE MET A 30 -7.420 -11.001 -15.633 1.00 0.00 C ATOM 0 H MET A 30 -2.603 -9.729 -11.483 1.00 0.00 H new ATOM 0 HA MET A 30 -2.786 -10.522 -14.239 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.455 -11.492 -12.976 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.603 -10.115 -11.902 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.624 -10.320 -13.222 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.785 -8.850 -13.676 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.573 -11.361 -16.650 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.638 -11.803 -14.927 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.086 -10.159 -15.443 1.00 0.00 H new ATOM 408 N CYS A 31 -3.987 -7.547 -13.401 1.00 0.00 N ATOM 409 CA CYS A 31 -4.281 -6.217 -13.920 1.00 0.00 C ATOM 410 C CYS A 31 -3.091 -5.282 -13.725 1.00 0.00 C ATOM 411 O CYS A 31 -2.973 -4.261 -14.402 1.00 0.00 O ATOM 412 CB CYS A 31 -5.517 -5.639 -13.228 1.00 0.00 C ATOM 413 SG CYS A 31 -5.237 -5.145 -11.497 1.00 0.00 S ATOM 0 H CYS A 31 -4.233 -7.680 -12.420 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.479 -6.306 -14.988 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.863 -4.772 -13.791 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.317 -6.379 -13.259 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.720 -6.140 -10.840 1.00 0.00 H new ATOM 418 N ASP A 32 -2.212 -5.638 -12.795 1.00 0.00 N ATOM 419 CA ASP A 32 -1.030 -4.832 -12.511 1.00 0.00 C ATOM 420 C ASP A 32 -1.425 -3.453 -11.994 1.00 0.00 C ATOM 421 O ASP A 32 -0.880 -2.436 -12.426 1.00 0.00 O ATOM 422 CB ASP A 32 -0.168 -4.692 -13.767 1.00 0.00 C ATOM 423 CG ASP A 32 0.755 -5.877 -13.971 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.258 -7.022 -13.971 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.974 -5.659 -14.130 1.00 0.00 O ATOM 0 H ASP A 32 -2.295 -6.480 -12.225 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.452 -5.338 -11.738 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.815 -4.585 -14.638 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.426 -3.781 -13.697 1.00 0.00 H new ATOM 430 N VAL A 33 -2.376 -3.424 -11.066 1.00 0.00 N ATOM 431 CA VAL A 33 -2.844 -2.170 -10.489 1.00 0.00 C ATOM 432 C VAL A 33 -2.232 -1.935 -9.112 1.00 0.00 C ATOM 433 O VAL A 33 -2.008 -2.878 -8.353 1.00 0.00 O ATOM 434 CB VAL A 33 -4.380 -2.146 -10.366 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.832 -2.970 -9.170 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.884 -0.715 -10.260 1.00 0.00 C ATOM 0 H VAL A 33 -2.838 -4.256 -10.698 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.528 -1.375 -11.165 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.807 -2.590 -11.265 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.919 -2.942 -9.099 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.503 -4.002 -9.294 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.398 -2.558 -8.259 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.971 -0.717 -10.174 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.451 -0.241 -9.379 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.592 -0.159 -11.151 1.00 0.00 H new ATOM 446 N ARG A 34 -1.964 -0.672 -8.797 1.00 0.00 N ATOM 447 CA ARG A 34 -1.377 -0.314 -7.512 1.00 0.00 C ATOM 448 C ARG A 34 -2.297 -0.715 -6.363 1.00 0.00 C ATOM 449 O ARG A 34 -3.520 -0.629 -6.473 1.00 0.00 O ATOM 450 CB ARG A 34 -1.100 1.190 -7.455 1.00 0.00 C ATOM 451 CG ARG A 34 -2.349 2.032 -7.255 1.00 0.00 C ATOM 452 CD ARG A 34 -3.054 2.306 -8.574 1.00 0.00 C ATOM 453 NE ARG A 34 -3.957 3.450 -8.485 1.00 0.00 N ATOM 454 CZ ARG A 34 -3.576 4.706 -8.689 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.315 4.978 -8.994 1.00 0.00 N ATOM 456 NH2 ARG A 34 -4.457 5.693 -8.590 1.00 0.00 N ATOM 0 H ARG A 34 -2.144 0.120 -9.414 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.436 -0.855 -7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.402 1.392 -6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.610 1.496 -8.379 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.031 1.518 -6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.080 2.976 -6.782 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.311 2.490 -9.350 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.617 1.422 -8.874 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.935 3.275 -8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.635 4.222 -9.073 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.025 5.943 -9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.429 5.488 -8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.163 6.657 -8.747 1.00 0.00 H new