USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 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 30 LYS NZ :NH3+ -154:sc= -0.0135 (180deg=-0.507) USER MOD Set 1.2: A 31 THR OG1 : rot 170:sc= 0.169 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -68:sc= 0.833 USER MOD Single : A 13 THR OG1 : rot -99:sc= 0.177 USER MOD Single : A 16 GLN : amide:sc= -6.42! C(o=-6.4!,f=-7!) USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.00813) USER MOD Single : A 19 HIS : no HD1:sc= -5.43! C(o=-5.4!,f=-9.1!) USER MOD Single : A 20 SER OG : rot 150:sc= -0.0736 USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= -0.139 (180deg=-0.807) USER MOD Single : A 23 TYR OH : rot 165:sc= -0.152 USER MOD Single : A 26 SER OG : rot -2:sc= 1.06 USER MOD Single : A 34 THR OG1 : rot -163:sc= 0.782 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.884 -1.701 -1.876 1.00 0.00 N ATOM 112 CA ASP A 5 -5.584 -3.126 -1.959 1.00 0.00 C ATOM 113 C ASP A 5 -6.449 -3.823 -3.004 1.00 0.00 C ATOM 114 O ASP A 5 -7.590 -3.432 -3.247 1.00 0.00 O ATOM 115 CB ASP A 5 -5.809 -3.782 -0.596 1.00 0.00 C ATOM 116 CG ASP A 5 -6.928 -3.063 0.154 1.00 0.00 C ATOM 117 OD1 ASP A 5 -6.899 -1.845 0.196 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.797 -3.743 0.675 1.00 0.00 O ATOM 0 HA ASP A 5 -4.541 -3.229 -2.257 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.066 -4.833 -0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.889 -3.749 -0.012 1.00 0.00 H new ATOM 123 N THR A 6 -5.891 -4.865 -3.610 1.00 0.00 N ATOM 124 CA THR A 6 -6.605 -5.630 -4.623 1.00 0.00 C ATOM 125 C THR A 6 -5.970 -7.009 -4.781 1.00 0.00 C ATOM 126 O THR A 6 -5.955 -7.576 -5.873 1.00 0.00 O ATOM 127 CB THR A 6 -6.570 -4.887 -5.962 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.222 -4.617 -6.318 1.00 0.00 O ATOM 129 CG2 THR A 6 -7.343 -3.570 -5.842 1.00 0.00 C ATOM 0 H THR A 6 -4.947 -5.199 -3.417 1.00 0.00 H new ATOM 0 HA THR A 6 -7.642 -5.749 -4.308 1.00 0.00 H new ATOM 0 HB THR A 6 -7.032 -5.506 -6.731 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.199 -4.143 -7.176 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.316 -3.044 -6.796 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.378 -3.779 -5.572 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.886 -2.949 -5.072 1.00 0.00 H new ATOM 137 N ILE A 7 -5.442 -7.537 -3.678 1.00 0.00 N ATOM 138 CA ILE A 7 -4.800 -8.849 -3.698 1.00 0.00 C ATOM 139 C ILE A 7 -5.474 -9.790 -2.693 1.00 0.00 C ATOM 140 O ILE A 7 -5.532 -9.489 -1.502 1.00 0.00 O ATOM 141 CB ILE A 7 -3.312 -8.699 -3.346 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.482 -9.703 -4.157 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.096 -8.936 -1.842 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.182 -10.030 -3.420 1.00 0.00 C ATOM 0 H ILE A 7 -5.446 -7.080 -2.766 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.899 -9.274 -4.697 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.991 -7.687 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.057 -10.615 -4.318 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.257 -9.290 -5.140 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.038 -8.827 -1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.673 -8.207 -1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.424 -9.942 -1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.602 -10.743 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.603 -9.117 -3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.414 -10.463 -2.447 1.00 0.00 H new ATOM 156 N PRO A 8 -5.968 -10.918 -3.132 1.00 0.00 N ATOM 157 CA PRO A 8 -6.621 -11.897 -2.225 1.00 0.00 C ATOM 158 C PRO A 8 -5.847 -12.050 -0.915 1.00 0.00 C ATOM 159 O PRO A 8 -4.913 -12.845 -0.829 1.00 0.00 O ATOM 160 CB PRO A 8 -6.604 -13.199 -3.023 1.00 0.00 C ATOM 161 CG PRO A 8 -6.535 -12.798 -4.463 1.00 0.00 C ATOM 162 CD PRO A 8 -5.965 -11.383 -4.528 1.00 0.00 C ATOM 0 HA PRO A 8 -7.625 -11.589 -1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.748 -13.814 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.498 -13.790 -2.825 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.905 -13.490 -5.022 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.526 -12.832 -4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.958 -11.380 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.574 -10.739 -5.162 1.00 0.00 H new ATOM 170 N LYS A 9 -6.239 -11.277 0.093 1.00 0.00 N ATOM 171 CA LYS A 9 -5.578 -11.320 1.397 1.00 0.00 C ATOM 172 C LYS A 9 -4.839 -12.641 1.603 1.00 0.00 C ATOM 173 O LYS A 9 -3.722 -12.664 2.120 1.00 0.00 O ATOM 174 CB LYS A 9 -6.613 -11.136 2.509 1.00 0.00 C ATOM 175 CG LYS A 9 -7.245 -9.745 2.397 1.00 0.00 C ATOM 176 CD LYS A 9 -8.766 -9.881 2.288 1.00 0.00 C ATOM 177 CE LYS A 9 -9.402 -8.490 2.236 1.00 0.00 C ATOM 178 NZ LYS A 9 -10.533 -8.425 3.203 1.00 0.00 N ATOM 0 H LYS A 9 -7.011 -10.613 0.034 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.849 -10.511 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.383 -11.904 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.140 -11.254 3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.985 -9.145 3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.852 -9.225 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.028 -10.446 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.154 -10.438 3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.659 -7.730 2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.759 -8.279 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.966 -7.480 3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.245 -9.141 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.179 -8.609 4.164 1.00 0.00 H new ATOM 192 N SER A 10 -5.470 -13.737 1.201 1.00 0.00 N ATOM 193 CA SER A 10 -4.865 -15.058 1.351 1.00 0.00 C ATOM 194 C SER A 10 -3.644 -15.201 0.445 1.00 0.00 C ATOM 195 O SER A 10 -3.293 -16.306 0.031 1.00 0.00 O ATOM 196 CB SER A 10 -5.892 -16.138 1.010 1.00 0.00 C ATOM 197 OG SER A 10 -5.220 -17.368 0.770 1.00 0.00 O ATOM 0 H SER A 10 -6.395 -13.740 0.771 1.00 0.00 H new ATOM 0 HA SER A 10 -4.543 -15.175 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.602 -16.252 1.829 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.465 -15.846 0.130 1.00 0.00 H new ATOM 0 HG SER A 10 -4.692 -17.297 -0.052 1.00 0.00 H new ATOM 203 N ARG A 11 -3.006 -14.076 0.141 1.00 0.00 N ATOM 204 CA ARG A 11 -1.827 -14.080 -0.719 1.00 0.00 C ATOM 205 C ARG A 11 -0.681 -13.310 -0.067 1.00 0.00 C ATOM 206 O ARG A 11 0.490 -13.557 -0.357 1.00 0.00 O ATOM 207 CB ARG A 11 -2.168 -13.441 -2.068 1.00 0.00 C ATOM 208 CG ARG A 11 -2.778 -14.496 -3.001 1.00 0.00 C ATOM 209 CD ARG A 11 -1.691 -15.180 -3.844 1.00 0.00 C ATOM 210 NE ARG A 11 -2.093 -15.204 -5.247 1.00 0.00 N ATOM 211 CZ ARG A 11 -2.005 -14.114 -6.004 1.00 0.00 C ATOM 212 NH1 ARG A 11 -1.545 -13.004 -5.496 1.00 0.00 N ATOM 213 NH2 ARG A 11 -2.382 -14.155 -7.252 1.00 0.00 N ATOM 0 H ARG A 11 -3.283 -13.153 0.475 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.514 -15.113 -0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.869 -12.619 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.270 -13.019 -2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.310 -15.243 -2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.510 -14.026 -3.657 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.746 -14.647 -3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.527 -16.196 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.447 -16.070 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.253 -12.973 -4.519 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.477 -12.167 -6.076 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.744 -15.023 -7.647 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.315 -13.319 -7.833 1.00 0.00 H new ATOM 227 N CYS A 12 -1.026 -12.375 0.814 1.00 0.00 N ATOM 228 CA CYS A 12 -0.018 -11.573 1.501 1.00 0.00 C ATOM 229 C CYS A 12 0.644 -12.382 2.610 1.00 0.00 C ATOM 230 O CYS A 12 0.088 -12.534 3.698 1.00 0.00 O ATOM 231 CB CYS A 12 -0.665 -10.318 2.095 1.00 0.00 C ATOM 232 SG CYS A 12 0.623 -9.187 2.680 1.00 0.00 S ATOM 0 H CYS A 12 -1.989 -12.155 1.068 1.00 0.00 H new ATOM 0 HA CYS A 12 0.743 -11.280 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.282 -9.825 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.324 -10.592 2.919 1.00 0.00 H new ATOM 237 N THR A 13 1.835 -12.898 2.328 1.00 0.00 N ATOM 238 CA THR A 13 2.566 -13.692 3.311 1.00 0.00 C ATOM 239 C THR A 13 3.725 -12.890 3.893 1.00 0.00 C ATOM 240 O THR A 13 4.283 -12.017 3.228 1.00 0.00 O ATOM 241 CB THR A 13 3.103 -14.968 2.659 1.00 0.00 C ATOM 242 OG1 THR A 13 4.359 -14.697 2.053 1.00 0.00 O ATOM 243 CG2 THR A 13 2.116 -15.452 1.596 1.00 0.00 C ATOM 0 H THR A 13 2.313 -12.783 1.434 1.00 0.00 H new ATOM 0 HA THR A 13 1.881 -13.957 4.117 1.00 0.00 H new ATOM 0 HB THR A 13 3.225 -15.741 3.418 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.234 -14.554 1.092 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.498 -16.361 1.131 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.153 -15.660 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.992 -14.680 0.836 1.00 0.00 H new ATOM 251 N ALA A 14 4.084 -13.191 5.137 1.00 0.00 N ATOM 252 CA ALA A 14 5.181 -12.489 5.793 1.00 0.00 C ATOM 253 C ALA A 14 6.418 -12.508 4.904 1.00 0.00 C ATOM 254 O ALA A 14 7.402 -11.817 5.170 1.00 0.00 O ATOM 255 CB ALA A 14 5.501 -13.152 7.134 1.00 0.00 C ATOM 0 H ALA A 14 3.636 -13.909 5.706 1.00 0.00 H new ATOM 0 HA ALA A 14 4.881 -11.456 5.968 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.322 -12.620 7.616 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.620 -13.119 7.776 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.789 -14.190 6.967 1.00 0.00 H new ATOM 261 N PHE A 15 6.356 -13.308 3.846 1.00 0.00 N ATOM 262 CA PHE A 15 7.470 -13.421 2.913 1.00 0.00 C ATOM 263 C PHE A 15 7.310 -12.421 1.770 1.00 0.00 C ATOM 264 O PHE A 15 8.289 -11.851 1.288 1.00 0.00 O ATOM 265 CB PHE A 15 7.539 -14.862 2.377 1.00 0.00 C ATOM 266 CG PHE A 15 7.593 -14.869 0.864 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.652 -14.241 0.199 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.585 -15.507 0.130 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.704 -14.248 -1.200 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.637 -15.515 -1.269 1.00 0.00 C ATOM 271 CZ PHE A 15 7.697 -14.885 -1.935 1.00 0.00 C ATOM 0 H PHE A 15 5.549 -13.886 3.613 1.00 0.00 H new ATOM 0 HA PHE A 15 8.402 -13.190 3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.419 -15.363 2.779 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.669 -15.424 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.430 -13.751 0.765 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.768 -15.993 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.521 -13.762 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.860 -16.007 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.737 -14.891 -3.014 1.00 0.00 H new ATOM 281 N GLN A 16 6.068 -12.212 1.346 1.00 0.00 N ATOM 282 CA GLN A 16 5.784 -11.281 0.263 1.00 0.00 C ATOM 283 C GLN A 16 5.801 -9.845 0.774 1.00 0.00 C ATOM 284 O GLN A 16 6.205 -8.926 0.062 1.00 0.00 O ATOM 285 CB GLN A 16 4.411 -11.604 -0.329 1.00 0.00 C ATOM 286 CG GLN A 16 4.478 -11.592 -1.856 1.00 0.00 C ATOM 287 CD GLN A 16 5.547 -12.560 -2.352 1.00 0.00 C ATOM 288 OE1 GLN A 16 6.681 -12.156 -2.605 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.248 -13.818 -2.507 1.00 0.00 N ATOM 0 H GLN A 16 5.246 -12.673 1.735 1.00 0.00 H new ATOM 0 HA GLN A 16 6.551 -11.383 -0.505 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.077 -12.581 0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.678 -10.875 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.508 -11.868 -2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.700 -10.585 -2.208 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.306 -14.148 -2.296 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.956 -14.473 -2.840 1.00 0.00 H new ATOM 298 N CYS A 17 5.357 -9.660 2.012 1.00 0.00 N ATOM 299 CA CYS A 17 5.321 -8.331 2.611 1.00 0.00 C ATOM 300 C CYS A 17 6.708 -7.911 3.089 1.00 0.00 C ATOM 301 O CYS A 17 6.837 -7.064 3.974 1.00 0.00 O ATOM 302 CB CYS A 17 4.349 -8.319 3.790 1.00 0.00 C ATOM 303 SG CYS A 17 3.623 -6.670 3.953 1.00 0.00 S ATOM 0 H CYS A 17 5.019 -10.408 2.617 1.00 0.00 H new ATOM 0 HA CYS A 17 4.986 -7.624 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.565 -9.060 3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.870 -8.591 4.708 1.00 0.00 H new ATOM 308 N LYS A 18 7.743 -8.501 2.500 1.00 0.00 N ATOM 309 CA LYS A 18 9.113 -8.169 2.880 1.00 0.00 C ATOM 310 C LYS A 18 10.049 -8.263 1.680 1.00 0.00 C ATOM 311 O LYS A 18 10.996 -7.486 1.557 1.00 0.00 O ATOM 312 CB LYS A 18 9.600 -9.118 3.976 1.00 0.00 C ATOM 313 CG LYS A 18 11.102 -8.917 4.189 1.00 0.00 C ATOM 314 CD LYS A 18 11.444 -9.115 5.666 1.00 0.00 C ATOM 315 CE LYS A 18 12.931 -8.830 5.886 1.00 0.00 C ATOM 316 NZ LYS A 18 13.735 -9.995 5.419 1.00 0.00 N ATOM 0 H LYS A 18 7.662 -9.204 1.765 1.00 0.00 H new ATOM 0 HA LYS A 18 9.120 -7.145 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.061 -8.927 4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.396 -10.151 3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.664 -9.624 3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.394 -7.917 3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.840 -8.450 6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.209 -10.134 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.224 -7.931 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.124 -8.642 6.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.574 -10.103 6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.157 -10.858 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.036 -9.837 4.436 1.00 0.00 H new ATOM 330 N HIS A 19 9.779 -9.219 0.800 1.00 0.00 N ATOM 331 CA HIS A 19 10.607 -9.407 -0.384 1.00 0.00 C ATOM 332 C HIS A 19 10.155 -8.478 -1.506 1.00 0.00 C ATOM 333 O HIS A 19 10.980 -7.884 -2.202 1.00 0.00 O ATOM 334 CB HIS A 19 10.524 -10.861 -0.853 1.00 0.00 C ATOM 335 CG HIS A 19 10.988 -11.773 0.252 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.615 -11.586 1.575 1.00 0.00 N ATOM 337 CD2 HIS A 19 11.794 -12.884 0.246 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.188 -12.561 2.301 1.00 0.00 C ATOM 339 NE2 HIS A 19 11.919 -13.380 1.539 1.00 0.00 N ATOM 0 H HIS A 19 8.999 -9.871 0.882 1.00 0.00 H new ATOM 0 HA HIS A 19 11.639 -9.169 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.500 -11.105 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.141 -11.004 -1.740 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.261 -13.309 -0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.072 -12.669 3.369 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.454 -14.194 1.841 1.00 0.00 H new ATOM 348 N SER A 20 8.843 -8.355 -1.675 1.00 0.00 N ATOM 349 CA SER A 20 8.294 -7.491 -2.714 1.00 0.00 C ATOM 350 C SER A 20 7.762 -6.195 -2.110 1.00 0.00 C ATOM 351 O SER A 20 6.854 -6.214 -1.280 1.00 0.00 O ATOM 352 CB SER A 20 7.165 -8.213 -3.452 1.00 0.00 C ATOM 353 OG SER A 20 7.228 -7.893 -4.835 1.00 0.00 O ATOM 0 H SER A 20 8.144 -8.839 -1.111 1.00 0.00 H new ATOM 0 HA SER A 20 9.092 -7.250 -3.417 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.254 -9.290 -3.312 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.199 -7.917 -3.042 1.00 0.00 H new ATOM 0 HG SER A 20 6.884 -8.645 -5.361 1.00 0.00 H new ATOM 378 N LYS A 22 6.136 -3.847 -3.677 1.00 0.00 N ATOM 379 CA LYS A 22 4.798 -3.621 -4.213 1.00 0.00 C ATOM 380 C LYS A 22 3.730 -4.245 -3.323 1.00 0.00 C ATOM 381 O LYS A 22 2.547 -4.229 -3.659 1.00 0.00 O ATOM 382 CB LYS A 22 4.709 -4.218 -5.614 1.00 0.00 C ATOM 383 CG LYS A 22 5.523 -5.515 -5.651 1.00 0.00 C ATOM 384 CD LYS A 22 4.783 -6.572 -6.471 1.00 0.00 C ATOM 385 CE LYS A 22 4.986 -6.295 -7.963 1.00 0.00 C ATOM 386 NZ LYS A 22 6.419 -6.502 -8.316 1.00 0.00 N ATOM 0 HA LYS A 22 4.620 -2.546 -4.250 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.669 -4.417 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.092 -3.511 -6.350 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.504 -5.326 -6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.689 -5.879 -4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.153 -7.566 -6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.720 -6.557 -6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.355 -6.957 -8.556 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.686 -5.274 -8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.491 -6.816 -9.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.938 -5.609 -8.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.829 -7.226 -7.692 1.00 0.00 H new ATOM 400 N TYR A 23 4.145 -4.785 -2.187 1.00 0.00 N ATOM 401 CA TYR A 23 3.196 -5.393 -1.267 1.00 0.00 C ATOM 402 C TYR A 23 2.956 -4.473 -0.073 1.00 0.00 C ATOM 403 O TYR A 23 1.818 -4.252 0.331 1.00 0.00 O ATOM 404 CB TYR A 23 3.707 -6.753 -0.792 1.00 0.00 C ATOM 405 CG TYR A 23 3.209 -7.824 -1.736 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.397 -7.680 -3.116 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.552 -8.953 -1.234 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.931 -8.666 -3.993 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.085 -9.938 -2.112 1.00 0.00 C ATOM 410 CZ TYR A 23 2.275 -9.795 -3.491 1.00 0.00 C ATOM 411 OH TYR A 23 1.813 -10.767 -4.355 1.00 0.00 O ATOM 0 H TYR A 23 5.118 -4.815 -1.883 1.00 0.00 H new ATOM 0 HA TYR A 23 2.252 -5.542 -1.791 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.797 -6.756 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.359 -6.953 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.902 -6.808 -3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.405 -9.064 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.078 -8.555 -5.057 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.578 -10.809 -1.725 1.00 0.00 H new ATOM 0 HH TYR A 23 1.602 -11.580 -3.850 1.00 0.00 H new ATOM 421 N ARG A 24 4.032 -3.924 0.477 1.00 0.00 N ATOM 422 CA ARG A 24 3.913 -3.017 1.614 1.00 0.00 C ATOM 423 C ARG A 24 3.615 -1.599 1.135 1.00 0.00 C ATOM 424 O ARG A 24 3.661 -0.651 1.918 1.00 0.00 O ATOM 425 CB ARG A 24 5.212 -3.016 2.424 1.00 0.00 C ATOM 426 CG ARG A 24 5.785 -4.437 2.489 1.00 0.00 C ATOM 427 CD ARG A 24 6.904 -4.599 1.455 1.00 0.00 C ATOM 428 NE ARG A 24 7.802 -3.449 1.490 1.00 0.00 N ATOM 429 CZ ARG A 24 8.839 -3.408 2.319 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.082 -4.415 3.113 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.616 -2.360 2.337 1.00 0.00 N ATOM 0 H ARG A 24 4.987 -4.088 0.159 1.00 0.00 H new ATOM 0 HA ARG A 24 3.093 -3.361 2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.936 -2.343 1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.023 -2.644 3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.171 -4.637 3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.996 -5.165 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.464 -5.512 1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.474 -4.702 0.459 1.00 0.00 H new ATOM 0 HE ARG A 24 7.630 -2.661 0.865 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.475 -5.235 3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.879 -4.382 3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.427 -1.574 1.715 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.413 -2.327 2.973 1.00 0.00 H new ATOM 445 N LEU A 25 3.321 -1.454 -0.158 1.00 0.00 N ATOM 446 CA LEU A 25 3.034 -0.134 -0.714 1.00 0.00 C ATOM 447 C LEU A 25 1.891 -0.173 -1.727 1.00 0.00 C ATOM 448 O LEU A 25 1.667 0.805 -2.442 1.00 0.00 O ATOM 449 CB LEU A 25 4.278 0.424 -1.411 1.00 0.00 C ATOM 450 CG LEU A 25 5.520 0.151 -0.563 1.00 0.00 C ATOM 451 CD1 LEU A 25 6.772 0.375 -1.415 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.538 1.108 0.632 1.00 0.00 C ATOM 0 H LEU A 25 3.276 -2.221 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 25 2.739 0.504 0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.391 -0.034 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.165 1.496 -1.571 1.00 0.00 H new ATOM 0 HG LEU A 25 5.502 -0.878 -0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.661 0.181 -0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.757 -0.302 -2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.791 1.406 -1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.423 0.916 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.560 2.137 0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.644 0.953 1.235 1.00 0.00 H new ATOM 464 N SER A 26 1.171 -1.288 -1.807 1.00 0.00 N ATOM 465 CA SER A 26 0.076 -1.381 -2.764 1.00 0.00 C ATOM 466 C SER A 26 -0.905 -2.480 -2.397 1.00 0.00 C ATOM 467 O SER A 26 -2.101 -2.233 -2.255 1.00 0.00 O ATOM 468 CB SER A 26 0.624 -1.655 -4.157 1.00 0.00 C ATOM 469 OG SER A 26 1.282 -0.492 -4.644 1.00 0.00 O ATOM 0 H SER A 26 1.321 -2.120 -1.236 1.00 0.00 H new ATOM 0 HA SER A 26 -0.452 -0.428 -2.745 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.319 -2.494 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.186 -1.936 -4.830 1.00 0.00 H new ATOM 0 HG SER A 26 1.208 0.227 -3.982 1.00 0.00 H new ATOM 475 N PHE A 27 -0.405 -3.695 -2.264 1.00 0.00 N ATOM 476 CA PHE A 27 -1.266 -4.816 -1.935 1.00 0.00 C ATOM 477 C PHE A 27 -1.367 -4.984 -0.429 1.00 0.00 C ATOM 478 O PHE A 27 -2.460 -4.939 0.134 1.00 0.00 O ATOM 479 CB PHE A 27 -0.722 -6.079 -2.589 1.00 0.00 C ATOM 480 CG PHE A 27 -0.609 -5.838 -4.074 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.745 -5.484 -4.813 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.628 -5.965 -4.713 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.643 -5.258 -6.190 1.00 0.00 C ATOM 484 CE2 PHE A 27 0.730 -5.741 -6.092 1.00 0.00 C ATOM 485 CZ PHE A 27 -0.406 -5.388 -6.829 1.00 0.00 C ATOM 0 H PHE A 27 0.581 -3.929 -2.377 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.269 -4.626 -2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.252 -6.333 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.383 -6.923 -2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.701 -5.385 -4.319 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.505 -6.236 -4.144 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.519 -4.983 -6.759 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.685 -5.841 -6.586 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.327 -5.216 -7.892 1.00 0.00 H new ATOM 495 N CYS A 28 -0.228 -5.144 0.225 1.00 0.00 N ATOM 496 CA CYS A 28 -0.222 -5.276 1.671 1.00 0.00 C ATOM 497 C CYS A 28 -0.049 -3.900 2.293 1.00 0.00 C ATOM 498 O CYS A 28 0.628 -3.732 3.307 1.00 0.00 O ATOM 499 CB CYS A 28 0.896 -6.218 2.125 1.00 0.00 C ATOM 500 SG CYS A 28 0.759 -7.786 1.229 1.00 0.00 S ATOM 0 H CYS A 28 0.691 -5.185 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.169 -5.705 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.869 -5.763 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.827 -6.392 3.199 1.00 0.00 H new ATOM 505 N ARG A 29 -0.668 -2.916 1.650 1.00 0.00 N ATOM 506 CA ARG A 29 -0.596 -1.535 2.098 1.00 0.00 C ATOM 507 C ARG A 29 -1.212 -1.366 3.486 1.00 0.00 C ATOM 508 O ARG A 29 -1.407 -0.247 3.955 1.00 0.00 O ATOM 509 CB ARG A 29 -1.341 -0.649 1.104 1.00 0.00 C ATOM 510 CG ARG A 29 -2.689 -1.290 0.769 1.00 0.00 C ATOM 511 CD ARG A 29 -3.800 -0.290 1.056 1.00 0.00 C ATOM 512 NE ARG A 29 -3.705 0.172 2.434 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.647 0.934 2.974 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.694 1.272 2.273 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.526 1.339 4.207 1.00 0.00 N ATOM 0 H ARG A 29 -1.229 -3.054 0.810 1.00 0.00 H new ATOM 0 HA ARG A 29 0.454 -1.246 2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.492 0.344 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.750 -0.523 0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.713 -1.589 -0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.834 -2.193 1.362 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.725 0.556 0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.772 -0.753 0.884 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.897 -0.096 2.996 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.788 0.950 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.418 1.858 2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.708 1.070 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.249 1.925 4.625 1.00 0.00 H new ATOM 529 N LYS A 30 -1.521 -2.476 4.138 1.00 0.00 N ATOM 530 CA LYS A 30 -2.119 -2.420 5.468 1.00 0.00 C ATOM 531 C LYS A 30 -1.528 -3.498 6.359 1.00 0.00 C ATOM 532 O LYS A 30 -1.187 -3.252 7.517 1.00 0.00 O ATOM 533 CB LYS A 30 -3.628 -2.629 5.364 1.00 0.00 C ATOM 534 CG LYS A 30 -3.914 -3.937 4.622 1.00 0.00 C ATOM 535 CD LYS A 30 -5.407 -4.029 4.303 1.00 0.00 C ATOM 536 CE LYS A 30 -5.872 -5.479 4.453 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.981 -6.372 3.660 1.00 0.00 N ATOM 0 H LYS A 30 -1.371 -3.418 3.776 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.910 -1.442 5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.071 -2.659 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.086 -1.792 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.332 -3.980 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.609 -4.787 5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.974 -3.383 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.595 -3.679 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.855 -5.771 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.902 -5.579 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.501 -7.232 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.666 -5.876 2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.153 -6.633 4.232 1.00 0.00 H new ATOM 551 N THR A 31 -1.412 -4.693 5.803 1.00 0.00 N ATOM 552 CA THR A 31 -0.861 -5.820 6.542 1.00 0.00 C ATOM 553 C THR A 31 0.429 -5.403 7.229 1.00 0.00 C ATOM 554 O THR A 31 0.565 -5.518 8.447 1.00 0.00 O ATOM 555 CB THR A 31 -0.584 -6.987 5.593 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.290 -6.786 4.377 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.041 -8.292 6.243 1.00 0.00 C ATOM 0 H THR A 31 -1.691 -4.909 4.846 1.00 0.00 H new ATOM 0 HA THR A 31 -1.585 -6.137 7.293 1.00 0.00 H new ATOM 0 HB THR A 31 0.485 -7.042 5.385 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.992 -7.442 3.713 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.844 -9.124 5.567 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.496 -8.445 7.175 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.110 -8.240 6.452 1.00 0.00 H new ATOM 565 N CYS A 32 1.369 -4.900 6.437 1.00 0.00 N ATOM 566 CA CYS A 32 2.640 -4.445 6.977 1.00 0.00 C ATOM 567 C CYS A 32 2.451 -3.092 7.648 1.00 0.00 C ATOM 568 O CYS A 32 3.402 -2.329 7.812 1.00 0.00 O ATOM 569 CB CYS A 32 3.673 -4.321 5.856 1.00 0.00 C ATOM 570 SG CYS A 32 4.494 -5.913 5.610 1.00 0.00 S ATOM 0 H CYS A 32 1.274 -4.798 5.427 1.00 0.00 H new ATOM 0 HA CYS A 32 2.996 -5.170 7.709 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.187 -4.004 4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.408 -3.556 6.108 1.00 0.00 H new ATOM 575 N GLY A 33 1.208 -2.799 8.024 1.00 0.00 N ATOM 576 CA GLY A 33 0.897 -1.529 8.664 1.00 0.00 C ATOM 577 C GLY A 33 1.705 -0.412 8.021 1.00 0.00 C ATOM 578 O GLY A 33 2.277 0.433 8.711 1.00 0.00 O ATOM 0 H GLY A 33 0.408 -3.419 7.897 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.168 -1.317 8.573 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.121 -1.584 9.729 1.00 0.00 H new ATOM 582 N THR A 34 1.763 -0.422 6.692 1.00 0.00 N ATOM 583 CA THR A 34 2.525 0.593 5.969 1.00 0.00 C ATOM 584 C THR A 34 1.654 1.801 5.616 1.00 0.00 C ATOM 585 O THR A 34 2.127 2.938 5.630 1.00 0.00 O ATOM 586 CB THR A 34 3.110 -0.010 4.692 1.00 0.00 C ATOM 587 OG1 THR A 34 3.893 0.968 4.024 1.00 0.00 O ATOM 588 CG2 THR A 34 1.975 -0.469 3.784 1.00 0.00 C ATOM 0 H THR A 34 1.299 -1.111 6.100 1.00 0.00 H new ATOM 0 HA THR A 34 3.331 0.934 6.619 1.00 0.00 H new ATOM 0 HB THR A 34 3.739 -0.864 4.944 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.042 0.690 3.096 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.390 -0.899 2.872 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.377 -1.220 4.300 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.346 0.384 3.529 1.00 0.00 H new ATOM 596 N CYS A 35 0.386 1.551 5.302 1.00 0.00 N ATOM 597 CA CYS A 35 -0.531 2.634 4.951 1.00 0.00 C ATOM 598 C CYS A 35 -1.847 2.488 5.710 1.00 0.00 C ATOM 599 O CYS A 35 -2.491 1.440 5.649 1.00 0.00 O ATOM 600 CB CYS A 35 -0.803 2.629 3.443 1.00 0.00 C ATOM 601 SG CYS A 35 -1.657 4.155 2.970 1.00 0.00 S ATOM 0 H CYS A 35 -0.028 0.619 5.283 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.066 3.580 5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.135 2.541 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.410 1.764 3.176 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.883 4.147 1.690 1.00 0.00 H new