USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 107 CYS SG : rot 90:sc= -1.89 USER MOD Set 1.2: A 109 HIS : no HD1:sc= 0 X(o=-6,f=-6) USER MOD Set 1.3: A 110 CYS SG : rot -52:sc= 0.184 USER MOD Set 1.4: A 123 HIS : no HD1:sc= -3.43 K(o=-6,f=-6.8) USER MOD Set 1.5: A 124 GLN : amide:sc= -0.847 X(o=-6,f=-6.1) USER MOD Set 1.6: A 127 HIS : no HD1:sc= 0.0173 K(o=-6,f=-9.2) USER MOD Single : A 103 LYS NZ :NH3+ -159:sc= -0.0351 (180deg=-0.247) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -3.03 K(o=-3,f=-0.77) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -52:sc= 0.628 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.410 -9.157 -1.445 1.00 0.00 N ATOM 105 CA LYS A 103 10.721 -7.849 -0.880 1.00 0.00 C ATOM 106 C LYS A 103 9.703 -7.463 0.189 1.00 0.00 C ATOM 107 O LYS A 103 8.591 -7.989 0.240 1.00 0.00 O ATOM 108 CB LYS A 103 10.748 -6.787 -1.981 1.00 0.00 C ATOM 109 CG LYS A 103 12.118 -6.599 -2.610 1.00 0.00 C ATOM 110 CD LYS A 103 12.315 -7.519 -3.804 1.00 0.00 C ATOM 111 CE LYS A 103 12.925 -8.848 -3.388 1.00 0.00 C ATOM 112 NZ LYS A 103 14.350 -8.701 -2.981 1.00 0.00 N ATOM 0 HA LYS A 103 11.706 -7.906 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.035 -7.063 -2.758 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.414 -5.836 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.235 -5.562 -2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.891 -6.796 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.356 -7.694 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 103 12.961 -7.034 -4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 103 12.352 -9.267 -2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 103 12.855 -9.555 -4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.827 -9.623 -3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.822 -8.020 -3.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.397 -8.358 -2.000 1.00 0.00 H new ATOM 126 N PRO A 104 10.089 -6.520 1.062 1.00 0.00 N ATOM 127 CA PRO A 104 9.224 -6.041 2.143 1.00 0.00 C ATOM 128 C PRO A 104 8.049 -5.218 1.625 1.00 0.00 C ATOM 129 O PRO A 104 7.089 -4.963 2.351 1.00 0.00 O ATOM 130 CB PRO A 104 10.158 -5.168 2.985 1.00 0.00 C ATOM 131 CG PRO A 104 11.216 -4.721 2.036 1.00 0.00 C ATOM 132 CD PRO A 104 11.400 -5.850 1.060 1.00 0.00 C ATOM 0 HA PRO A 104 8.772 -6.864 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.626 -4.319 3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.583 -5.730 3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.919 -3.806 1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.146 -4.504 2.562 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.663 -5.484 0.067 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.197 -6.525 1.372 1.00 0.00 H new ATOM 140 N PHE A 105 8.133 -4.806 0.364 1.00 0.00 N ATOM 141 CA PHE A 105 7.076 -4.011 -0.252 1.00 0.00 C ATOM 142 C PHE A 105 6.928 -4.356 -1.731 1.00 0.00 C ATOM 143 O PHE A 105 7.751 -3.960 -2.556 1.00 0.00 O ATOM 144 CB PHE A 105 7.373 -2.519 -0.092 1.00 0.00 C ATOM 145 CG PHE A 105 7.792 -2.137 1.299 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.844 -1.881 2.277 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.134 -2.033 1.629 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.227 -1.529 3.557 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.523 -1.682 2.908 1.00 0.00 C ATOM 150 CZ PHE A 105 8.568 -1.430 3.873 1.00 0.00 C ATOM 0 H PHE A 105 8.921 -5.009 -0.251 1.00 0.00 H new ATOM 0 HA PHE A 105 6.139 -4.244 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.161 -2.237 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.485 -1.949 -0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.794 -1.958 2.036 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.885 -2.229 0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.478 -1.331 4.310 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.572 -1.605 3.152 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.869 -1.156 4.873 1.00 0.00 H new ATOM 160 N GLU A 106 5.874 -5.097 -2.057 1.00 0.00 N ATOM 161 CA GLU A 106 5.619 -5.497 -3.436 1.00 0.00 C ATOM 162 C GLU A 106 4.245 -5.018 -3.896 1.00 0.00 C ATOM 163 O GLU A 106 3.296 -4.975 -3.113 1.00 0.00 O ATOM 164 CB GLU A 106 5.715 -7.017 -3.576 1.00 0.00 C ATOM 165 CG GLU A 106 5.915 -7.485 -5.008 1.00 0.00 C ATOM 166 CD GLU A 106 6.327 -8.942 -5.093 1.00 0.00 C ATOM 167 OE1 GLU A 106 7.503 -9.244 -4.798 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.476 -9.780 -5.455 1.00 0.00 O ATOM 0 H GLU A 106 5.183 -5.432 -1.386 1.00 0.00 H new ATOM 0 HA GLU A 106 6.377 -5.033 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.543 -7.378 -2.966 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.806 -7.468 -3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.990 -7.340 -5.566 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.676 -6.868 -5.485 1.00 0.00 H new ATOM 175 N CYS A 107 4.147 -4.659 -5.171 1.00 0.00 N ATOM 176 CA CYS A 107 2.890 -4.182 -5.737 1.00 0.00 C ATOM 177 C CYS A 107 2.060 -5.344 -6.275 1.00 0.00 C ATOM 178 O CYS A 107 1.985 -5.562 -7.484 1.00 0.00 O ATOM 179 CB CYS A 107 3.161 -3.174 -6.856 1.00 0.00 C ATOM 180 SG CYS A 107 1.714 -2.167 -7.315 1.00 0.00 S ATOM 0 H CYS A 107 4.923 -4.689 -5.833 1.00 0.00 H new ATOM 0 HA CYS A 107 2.326 -3.692 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.968 -2.511 -6.545 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.511 -3.711 -7.738 1.00 0.00 H new ATOM 0 HG CYS A 107 1.688 -1.088 -6.590 1.00 0.00 H new ATOM 185 N THR A 108 1.437 -6.089 -5.366 1.00 0.00 N ATOM 186 CA THR A 108 0.613 -7.229 -5.747 1.00 0.00 C ATOM 187 C THR A 108 -0.221 -6.915 -6.984 1.00 0.00 C ATOM 188 O THR A 108 -0.587 -7.814 -7.742 1.00 0.00 O ATOM 189 CB THR A 108 -0.327 -7.650 -4.602 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.194 -8.701 -5.042 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.157 -6.470 -4.120 1.00 0.00 C ATOM 0 H THR A 108 1.488 -5.923 -4.361 1.00 0.00 H new ATOM 0 HA THR A 108 1.294 -8.051 -5.969 1.00 0.00 H new ATOM 0 HB THR A 108 0.284 -8.006 -3.773 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.788 -8.964 -4.308 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.813 -6.793 -3.311 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.495 -5.683 -3.758 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.759 -6.087 -4.944 1.00 0.00 H new ATOM 199 N HIS A 109 -0.518 -5.635 -7.184 1.00 0.00 N ATOM 200 CA HIS A 109 -1.308 -5.203 -8.331 1.00 0.00 C ATOM 201 C HIS A 109 -0.692 -5.703 -9.634 1.00 0.00 C ATOM 202 O HIS A 109 -1.333 -6.424 -10.400 1.00 0.00 O ATOM 203 CB HIS A 109 -1.417 -3.678 -8.357 1.00 0.00 C ATOM 204 CG HIS A 109 -2.205 -3.115 -7.215 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.575 -3.233 -7.114 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.807 -2.427 -6.118 1.00 0.00 C ATOM 207 CE1 HIS A 109 -3.986 -2.641 -6.007 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.933 -2.145 -5.384 1.00 0.00 N ATOM 0 H HIS A 109 -0.223 -4.879 -6.566 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.307 -5.629 -8.234 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.415 -3.250 -8.342 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.881 -3.371 -9.294 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.793 -2.152 -5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.010 -2.574 -5.669 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.953 -1.635 -4.501 1.00 0.00 H new ATOM 216 N CYS A 110 0.555 -5.316 -9.881 1.00 0.00 N ATOM 217 CA CYS A 110 1.258 -5.723 -11.091 1.00 0.00 C ATOM 218 C CYS A 110 2.411 -6.665 -10.759 1.00 0.00 C ATOM 219 O CYS A 110 2.622 -7.668 -11.439 1.00 0.00 O ATOM 220 CB CYS A 110 1.785 -4.495 -11.837 1.00 0.00 C ATOM 221 SG CYS A 110 2.914 -3.457 -10.855 1.00 0.00 S ATOM 0 H CYS A 110 1.100 -4.720 -9.258 1.00 0.00 H new ATOM 0 HA CYS A 110 0.553 -6.253 -11.731 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.303 -4.825 -12.738 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.939 -3.888 -12.160 1.00 0.00 H new ATOM 0 HG CYS A 110 2.359 -3.171 -9.715 1.00 0.00 H new ATOM 226 N GLY A 111 3.156 -6.332 -9.709 1.00 0.00 N ATOM 227 CA GLY A 111 4.279 -7.158 -9.305 1.00 0.00 C ATOM 228 C GLY A 111 5.548 -6.353 -9.105 1.00 0.00 C ATOM 229 O GLY A 111 6.638 -6.915 -8.997 1.00 0.00 O ATOM 0 H GLY A 111 3.002 -5.506 -9.131 1.00 0.00 H new ATOM 0 HA2 GLY A 111 4.031 -7.675 -8.378 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.453 -7.924 -10.061 1.00 0.00 H new ATOM 233 N LYS A 112 5.408 -5.033 -9.056 1.00 0.00 N ATOM 234 CA LYS A 112 6.551 -4.148 -8.868 1.00 0.00 C ATOM 235 C LYS A 112 7.034 -4.182 -7.422 1.00 0.00 C ATOM 236 O LYS A 112 6.313 -3.781 -6.508 1.00 0.00 O ATOM 237 CB LYS A 112 6.184 -2.715 -9.261 1.00 0.00 C ATOM 238 CG LYS A 112 7.385 -1.852 -9.605 1.00 0.00 C ATOM 239 CD LYS A 112 7.767 -1.987 -11.070 1.00 0.00 C ATOM 240 CE LYS A 112 8.828 -0.971 -11.464 1.00 0.00 C ATOM 241 NZ LYS A 112 9.625 -1.428 -12.636 1.00 0.00 N ATOM 0 H LYS A 112 4.513 -4.552 -9.144 1.00 0.00 H new ATOM 0 HA LYS A 112 7.359 -4.499 -9.511 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.510 -2.743 -10.117 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.637 -2.251 -8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.161 -0.809 -9.381 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.231 -2.138 -8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.138 -2.994 -11.259 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.882 -1.851 -11.692 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.351 -0.020 -11.698 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.493 -0.794 -10.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.337 -0.708 -12.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.101 -2.323 -12.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.994 -1.572 -13.450 1.00 0.00 H new ATOM 255 N SER A 113 8.257 -4.662 -7.222 1.00 0.00 N ATOM 256 CA SER A 113 8.834 -4.751 -5.886 1.00 0.00 C ATOM 257 C SER A 113 9.627 -3.490 -5.552 1.00 0.00 C ATOM 258 O SER A 113 10.039 -2.748 -6.444 1.00 0.00 O ATOM 259 CB SER A 113 9.740 -5.979 -5.779 1.00 0.00 C ATOM 260 OG SER A 113 10.949 -5.785 -6.491 1.00 0.00 O ATOM 0 H SER A 113 8.867 -4.995 -7.968 1.00 0.00 H new ATOM 0 HA SER A 113 8.018 -4.847 -5.170 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.960 -6.182 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.220 -6.853 -6.171 1.00 0.00 H new ATOM 0 HG SER A 113 11.511 -6.583 -6.405 1.00 0.00 H new ATOM 266 N PHE A 114 9.836 -3.255 -4.261 1.00 0.00 N ATOM 267 CA PHE A 114 10.578 -2.085 -3.808 1.00 0.00 C ATOM 268 C PHE A 114 11.350 -2.392 -2.528 1.00 0.00 C ATOM 269 O PHE A 114 11.169 -3.447 -1.919 1.00 0.00 O ATOM 270 CB PHE A 114 9.626 -0.910 -3.573 1.00 0.00 C ATOM 271 CG PHE A 114 8.921 -0.452 -4.818 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.826 -1.148 -5.305 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.353 0.673 -5.501 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.176 -0.729 -6.451 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.707 1.097 -6.647 1.00 0.00 C ATOM 276 CZ PHE A 114 7.616 0.395 -7.122 1.00 0.00 C ATOM 0 H PHE A 114 9.502 -3.859 -3.510 1.00 0.00 H new ATOM 0 HA PHE A 114 11.292 -1.815 -4.586 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.883 -1.198 -2.829 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.188 -0.075 -3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.477 -2.027 -4.784 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.205 1.226 -5.134 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.324 -1.280 -6.821 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.054 1.976 -7.170 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.108 0.725 -8.016 1.00 0.00 H new ATOM 286 N ARG A 115 12.211 -1.463 -2.125 1.00 0.00 N ATOM 287 CA ARG A 115 13.012 -1.634 -0.919 1.00 0.00 C ATOM 288 C ARG A 115 12.270 -1.107 0.306 1.00 0.00 C ATOM 289 O ARG A 115 12.235 -1.756 1.350 1.00 0.00 O ATOM 290 CB ARG A 115 14.353 -0.914 -1.065 1.00 0.00 C ATOM 291 CG ARG A 115 15.470 -1.533 -0.240 1.00 0.00 C ATOM 292 CD ARG A 115 16.839 -1.127 -0.763 1.00 0.00 C ATOM 293 NE ARG A 115 17.018 0.322 -0.763 1.00 0.00 N ATOM 294 CZ ARG A 115 17.340 1.023 0.319 1.00 0.00 C ATOM 295 NH1 ARG A 115 17.518 0.410 1.481 1.00 0.00 N ATOM 296 NH2 ARG A 115 17.484 2.340 0.239 1.00 0.00 N ATOM 0 H ARG A 115 12.372 -0.584 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 115 13.193 -2.700 -0.782 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.644 -0.916 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.230 0.128 -0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.370 -1.223 0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.379 -2.619 -0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 115 17.613 -1.588 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.967 -1.508 -1.776 1.00 0.00 H new ATOM 0 HE ARG A 115 16.889 0.824 -1.642 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.408 -0.602 1.546 1.00 0.00 H new ATOM 0 HH12 ARG A 115 17.765 0.950 2.310 1.00 0.00 H new ATOM 0 HH21 ARG A 115 17.347 2.815 -0.653 1.00 0.00 H new ATOM 0 HH22 ARG A 115 17.731 2.877 1.070 1.00 0.00 H new ATOM 310 N ALA A 116 11.678 0.076 0.169 1.00 0.00 N ATOM 311 CA ALA A 116 10.936 0.690 1.263 1.00 0.00 C ATOM 312 C ALA A 116 9.459 0.831 0.912 1.00 0.00 C ATOM 313 O ALA A 116 9.061 0.638 -0.237 1.00 0.00 O ATOM 314 CB ALA A 116 11.531 2.047 1.608 1.00 0.00 C ATOM 0 H ALA A 116 11.698 0.628 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 116 11.015 0.039 2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.967 2.494 2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.571 1.922 1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.482 2.698 0.735 1.00 0.00 H new ATOM 320 N LYS A 117 8.649 1.168 1.910 1.00 0.00 N ATOM 321 CA LYS A 117 7.214 1.337 1.708 1.00 0.00 C ATOM 322 C LYS A 117 6.930 2.509 0.774 1.00 0.00 C ATOM 323 O LYS A 117 6.389 2.329 -0.316 1.00 0.00 O ATOM 324 CB LYS A 117 6.512 1.558 3.050 1.00 0.00 C ATOM 325 CG LYS A 117 5.012 1.328 2.997 1.00 0.00 C ATOM 326 CD LYS A 117 4.475 0.839 4.331 1.00 0.00 C ATOM 327 CE LYS A 117 2.995 1.154 4.486 1.00 0.00 C ATOM 328 NZ LYS A 117 2.610 1.319 5.915 1.00 0.00 N ATOM 0 H LYS A 117 8.962 1.330 2.867 1.00 0.00 H new ATOM 0 HA LYS A 117 6.827 0.427 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.948 0.890 3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.703 2.577 3.387 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.511 2.255 2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.782 0.597 2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.630 -0.237 4.414 1.00 0.00 H new ATOM 0 HD3 LYS A 117 5.034 1.305 5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.759 2.066 3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.405 0.353 4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.594 1.533 5.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.812 0.440 6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 3.155 2.100 6.333 1.00 0.00 H new ATOM 342 N GLY A 118 7.300 3.710 1.209 1.00 0.00 N ATOM 343 CA GLY A 118 7.078 4.893 0.398 1.00 0.00 C ATOM 344 C GLY A 118 7.307 4.636 -1.078 1.00 0.00 C ATOM 345 O GLY A 118 6.385 4.751 -1.885 1.00 0.00 O ATOM 0 H GLY A 118 7.749 3.885 2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.058 5.246 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.743 5.689 0.732 1.00 0.00 H new ATOM 349 N ASN A 119 8.539 4.287 -1.432 1.00 0.00 N ATOM 350 CA ASN A 119 8.887 4.016 -2.822 1.00 0.00 C ATOM 351 C ASN A 119 7.748 3.295 -3.537 1.00 0.00 C ATOM 352 O ASN A 119 7.303 3.719 -4.605 1.00 0.00 O ATOM 353 CB ASN A 119 10.163 3.175 -2.895 1.00 0.00 C ATOM 354 CG ASN A 119 10.956 3.437 -4.161 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.176 3.602 -4.119 1.00 0.00 O ATOM 356 ND2 ASN A 119 10.266 3.475 -5.295 1.00 0.00 N ATOM 0 H ASN A 119 9.313 4.185 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 119 9.059 4.970 -3.320 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.787 3.390 -2.028 1.00 0.00 H new ATOM 0 HB3 ASN A 119 9.902 2.118 -2.845 1.00 0.00 H new ATOM 0 HD21 ASN A 119 10.746 3.646 -6.179 1.00 0.00 H new ATOM 0 HD22 ASN A 119 9.256 3.333 -5.282 1.00 0.00 H new ATOM 363 N LEU A 120 7.279 2.204 -2.941 1.00 0.00 N ATOM 364 CA LEU A 120 6.191 1.424 -3.520 1.00 0.00 C ATOM 365 C LEU A 120 4.886 2.215 -3.505 1.00 0.00 C ATOM 366 O LEU A 120 4.215 2.346 -4.528 1.00 0.00 O ATOM 367 CB LEU A 120 6.014 0.112 -2.754 1.00 0.00 C ATOM 368 CG LEU A 120 4.685 -0.614 -2.964 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.474 -0.927 -4.437 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.636 -1.888 -2.134 1.00 0.00 C ATOM 0 H LEU A 120 7.635 1.840 -2.057 1.00 0.00 H new ATOM 0 HA LEU A 120 6.448 1.201 -4.556 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.822 -0.562 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.128 0.318 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 120 3.879 0.042 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.523 -1.444 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.463 0.001 -5.008 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.284 -1.563 -4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.683 -2.391 -2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.450 -2.548 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.739 -1.638 -1.078 1.00 0.00 H new ATOM 382 N VAL A 121 4.533 2.742 -2.336 1.00 0.00 N ATOM 383 CA VAL A 121 3.311 3.522 -2.188 1.00 0.00 C ATOM 384 C VAL A 121 3.153 4.518 -3.331 1.00 0.00 C ATOM 385 O VAL A 121 2.071 4.659 -3.903 1.00 0.00 O ATOM 386 CB VAL A 121 3.292 4.286 -0.850 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.037 5.140 -0.741 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.390 3.316 0.318 1.00 0.00 C ATOM 0 H VAL A 121 5.076 2.642 -1.479 1.00 0.00 H new ATOM 0 HA VAL A 121 2.481 2.816 -2.207 1.00 0.00 H new ATOM 0 HB VAL A 121 4.157 4.948 -0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.041 5.672 0.210 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.014 5.860 -1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.156 4.501 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.375 3.872 1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.545 2.628 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.320 2.752 0.246 1.00 0.00 H new ATOM 398 N THR A 122 4.239 5.209 -3.662 1.00 0.00 N ATOM 399 CA THR A 122 4.222 6.193 -4.737 1.00 0.00 C ATOM 400 C THR A 122 3.971 5.529 -6.086 1.00 0.00 C ATOM 401 O THR A 122 3.338 6.111 -6.967 1.00 0.00 O ATOM 402 CB THR A 122 5.546 6.978 -4.802 1.00 0.00 C ATOM 403 OG1 THR A 122 5.589 7.954 -3.755 1.00 0.00 O ATOM 404 CG2 THR A 122 5.702 7.664 -6.150 1.00 0.00 C ATOM 0 H THR A 122 5.143 5.105 -3.200 1.00 0.00 H new ATOM 0 HA THR A 122 3.409 6.885 -4.519 1.00 0.00 H new ATOM 0 HB THR A 122 6.368 6.273 -4.674 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.434 8.447 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.644 8.212 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.699 6.915 -6.942 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.875 8.357 -6.303 1.00 0.00 H new ATOM 412 N HIS A 123 4.470 4.307 -6.241 1.00 0.00 N ATOM 413 CA HIS A 123 4.299 3.563 -7.484 1.00 0.00 C ATOM 414 C HIS A 123 2.836 3.181 -7.690 1.00 0.00 C ATOM 415 O HIS A 123 2.284 3.370 -8.774 1.00 0.00 O ATOM 416 CB HIS A 123 5.170 2.307 -7.475 1.00 0.00 C ATOM 417 CG HIS A 123 4.680 1.232 -8.396 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.044 1.155 -9.723 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.850 0.186 -8.173 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.459 0.108 -10.278 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.729 -0.497 -9.359 1.00 0.00 N ATOM 0 H HIS A 123 4.996 3.811 -5.522 1.00 0.00 H new ATOM 0 HA HIS A 123 4.609 4.204 -8.309 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.188 2.578 -7.756 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.214 1.912 -6.460 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.372 -0.065 -7.237 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.561 -0.200 -11.308 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.167 -1.335 -9.506 1.00 0.00 H new ATOM 429 N GLN A 124 2.216 2.643 -6.645 1.00 0.00 N ATOM 430 CA GLN A 124 0.819 2.234 -6.714 1.00 0.00 C ATOM 431 C GLN A 124 -0.054 3.364 -7.251 1.00 0.00 C ATOM 432 O GLN A 124 -1.048 3.121 -7.935 1.00 0.00 O ATOM 433 CB GLN A 124 0.323 1.803 -5.332 1.00 0.00 C ATOM 434 CG GLN A 124 1.370 1.065 -4.513 1.00 0.00 C ATOM 435 CD GLN A 124 0.758 0.083 -3.534 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.225 -0.591 -3.845 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.337 -0.004 -2.342 1.00 0.00 N ATOM 0 H GLN A 124 2.659 2.480 -5.741 1.00 0.00 H new ATOM 0 HA GLN A 124 0.748 1.388 -7.398 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.002 2.685 -4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.550 1.162 -5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.042 0.531 -5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.975 1.789 -3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.150 0.573 -2.126 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.969 -0.648 -1.642 1.00 0.00 H new ATOM 446 N ARG A 125 0.325 4.598 -6.936 1.00 0.00 N ATOM 447 CA ARG A 125 -0.424 5.765 -7.385 1.00 0.00 C ATOM 448 C ARG A 125 -0.640 5.724 -8.895 1.00 0.00 C ATOM 449 O ARG A 125 -1.537 6.383 -9.422 1.00 0.00 O ATOM 450 CB ARG A 125 0.312 7.050 -6.999 1.00 0.00 C ATOM 451 CG ARG A 125 0.624 7.150 -5.515 1.00 0.00 C ATOM 452 CD ARG A 125 1.384 8.427 -5.191 1.00 0.00 C ATOM 453 NE ARG A 125 0.486 9.557 -4.967 1.00 0.00 N ATOM 454 CZ ARG A 125 -0.148 9.775 -3.820 1.00 0.00 C ATOM 455 NH1 ARG A 125 0.018 8.946 -2.798 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.949 10.825 -3.692 1.00 0.00 N ATOM 0 H ARG A 125 1.146 4.815 -6.372 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.398 5.751 -6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.243 7.109 -7.562 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.293 7.908 -7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.304 7.123 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.213 6.286 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.996 8.269 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.064 8.661 -6.010 1.00 0.00 H new ATOM 0 HE ARG A 125 0.338 10.214 -5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 125 0.634 8.138 -2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -0.470 9.116 -1.919 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -1.079 11.466 -4.475 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.435 10.991 -2.811 1.00 0.00 H new ATOM 470 N ILE A 126 0.188 4.946 -9.585 1.00 0.00 N ATOM 471 CA ILE A 126 0.087 4.819 -11.034 1.00 0.00 C ATOM 472 C ILE A 126 -1.123 3.980 -11.429 1.00 0.00 C ATOM 473 O ILE A 126 -1.726 4.196 -12.481 1.00 0.00 O ATOM 474 CB ILE A 126 1.356 4.184 -11.633 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.330 2.666 -11.446 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.600 4.781 -10.992 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.620 1.986 -11.846 1.00 0.00 C ATOM 0 H ILE A 126 0.936 4.395 -9.164 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.028 5.827 -11.432 1.00 0.00 H new ATOM 0 HB ILE A 126 1.383 4.399 -12.701 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.119 2.440 -10.401 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.512 2.250 -12.034 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.489 4.322 -11.426 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.622 5.856 -11.172 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.582 4.593 -9.918 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.529 0.911 -11.687 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.823 2.181 -12.899 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.439 2.375 -11.241 1.00 0.00 H new ATOM 489 N HIS A 127 -1.476 3.022 -10.577 1.00 0.00 N ATOM 490 CA HIS A 127 -2.616 2.151 -10.836 1.00 0.00 C ATOM 491 C HIS A 127 -3.929 2.874 -10.548 1.00 0.00 C ATOM 492 O HIS A 127 -4.830 2.905 -11.386 1.00 0.00 O ATOM 493 CB HIS A 127 -2.521 0.884 -9.985 1.00 0.00 C ATOM 494 CG HIS A 127 -1.409 -0.032 -10.397 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.452 -0.800 -11.541 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.219 -0.298 -9.810 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.336 -1.501 -11.639 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.429 -1.214 -10.601 1.00 0.00 N ATOM 0 H HIS A 127 -0.989 2.830 -9.702 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.598 1.874 -11.890 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.380 1.167 -8.942 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.466 0.344 -10.044 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.152 0.130 -8.891 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.091 -2.191 -12.433 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.351 -1.609 -10.417 1.00 0.00 H new ATOM 506 N THR A 128 -4.030 3.454 -9.356 1.00 0.00 N ATOM 507 CA THR A 128 -5.232 4.174 -8.956 1.00 0.00 C ATOM 508 C THR A 128 -5.840 4.925 -10.135 1.00 0.00 C ATOM 509 O THR A 128 -5.126 5.401 -11.016 1.00 0.00 O ATOM 510 CB THR A 128 -4.936 5.174 -7.823 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.027 6.181 -8.282 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.346 4.464 -6.614 1.00 0.00 C ATOM 0 H THR A 128 -3.293 3.439 -8.651 1.00 0.00 H new ATOM 0 HA THR A 128 -5.943 3.429 -8.597 1.00 0.00 H new ATOM 0 HB THR A 128 -5.875 5.641 -7.527 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.243 5.754 -8.687 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.145 5.191 -5.827 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.053 3.719 -6.248 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.416 3.972 -6.899 1.00 0.00 H new