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= -1.72 USER MOD Set 1.2: A 110 CYS SG : rot -54:sc= -0.0121 USER MOD Set 1.3: A 123 HIS : no HD1:sc= -3.4 K(o=-5.7,f=-7) USER MOD Set 1.4: A 124 GLN : amide:sc= -0.391 X(o=-5.7,f=-5.3) USER MOD Set 1.5: A 127 HIS : no HD1:sc= -0.148 K(o=-5.7,f=-7.3) USER MOD Single : A 103 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.453) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= 0 X(o=0,f=-0.077) 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= 0.00641 K(o=0.0064,f=-1.7!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -51:sc= 0.64 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.431 -9.196 -1.465 1.00 0.00 N ATOM 105 CA LYS A 103 10.722 -7.870 -0.933 1.00 0.00 C ATOM 106 C LYS A 103 9.709 -7.481 0.139 1.00 0.00 C ATOM 107 O LYS A 103 8.588 -7.988 0.182 1.00 0.00 O ATOM 108 CB LYS A 103 10.713 -6.833 -2.058 1.00 0.00 C ATOM 109 CG LYS A 103 11.951 -6.879 -2.937 1.00 0.00 C ATOM 110 CD LYS A 103 12.281 -5.509 -3.506 1.00 0.00 C ATOM 111 CE LYS A 103 13.203 -4.728 -2.582 1.00 0.00 C ATOM 112 NZ LYS A 103 14.607 -5.219 -2.655 1.00 0.00 N ATOM 0 HA LYS A 103 11.713 -7.897 -0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.831 -6.990 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.623 -5.838 -1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.797 -7.247 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.793 -7.585 -3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.754 -5.623 -4.481 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.360 -4.947 -3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.174 -3.671 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 103 12.843 -4.809 -1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.054 -5.132 -1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.611 -6.216 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 15.138 -4.652 -3.347 1.00 0.00 H new ATOM 126 N PRO A 104 10.110 -6.557 1.026 1.00 0.00 N ATOM 127 CA PRO A 104 9.251 -6.078 2.113 1.00 0.00 C ATOM 128 C PRO A 104 8.092 -5.228 1.605 1.00 0.00 C ATOM 129 O PRO A 104 7.197 -4.862 2.366 1.00 0.00 O ATOM 130 CB PRO A 104 10.199 -5.234 2.968 1.00 0.00 C ATOM 131 CG PRO A 104 11.266 -4.792 2.027 1.00 0.00 C ATOM 132 CD PRO A 104 11.433 -5.910 1.035 1.00 0.00 C ATOM 0 HA PRO A 104 8.783 -6.900 2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.682 -4.382 3.409 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.613 -5.816 3.791 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.986 -3.865 1.527 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.198 -4.598 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.704 -5.535 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.217 -6.603 1.339 1.00 0.00 H new ATOM 140 N PHE A 105 8.115 -4.917 0.313 1.00 0.00 N ATOM 141 CA PHE A 105 7.066 -4.108 -0.298 1.00 0.00 C ATOM 142 C PHE A 105 6.899 -4.458 -1.773 1.00 0.00 C ATOM 143 O PHE A 105 7.742 -4.116 -2.602 1.00 0.00 O ATOM 144 CB PHE A 105 7.387 -2.620 -0.148 1.00 0.00 C ATOM 145 CG PHE A 105 7.821 -2.237 1.238 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.886 -2.039 2.241 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.164 -2.076 1.538 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.283 -1.685 3.517 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.567 -1.723 2.813 1.00 0.00 C ATOM 150 CZ PHE A 105 8.625 -1.529 3.804 1.00 0.00 C ATOM 0 H PHE A 105 8.848 -5.213 -0.331 1.00 0.00 H new ATOM 0 HA PHE A 105 6.130 -4.324 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.174 -2.353 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.506 -2.037 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.835 -2.163 2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.905 -2.228 0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.544 -1.530 4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.617 -1.599 3.033 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.937 -1.256 4.801 1.00 0.00 H new ATOM 160 N GLU A 106 5.806 -5.143 -2.093 1.00 0.00 N ATOM 161 CA GLU A 106 5.529 -5.541 -3.469 1.00 0.00 C ATOM 162 C GLU A 106 4.171 -5.015 -3.924 1.00 0.00 C ATOM 163 O GLU A 106 3.234 -4.912 -3.131 1.00 0.00 O ATOM 164 CB GLU A 106 5.569 -7.064 -3.601 1.00 0.00 C ATOM 165 CG GLU A 106 5.662 -7.549 -5.038 1.00 0.00 C ATOM 166 CD GLU A 106 6.208 -8.960 -5.144 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.500 -9.902 -4.732 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.342 -9.120 -5.640 1.00 0.00 O ATOM 0 H GLU A 106 5.098 -5.434 -1.419 1.00 0.00 H new ATOM 0 HA GLU A 106 6.299 -5.109 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.423 -7.446 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.674 -7.484 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.673 -7.511 -5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.301 -6.873 -5.605 1.00 0.00 H new ATOM 175 N CYS A 107 4.071 -4.684 -5.207 1.00 0.00 N ATOM 176 CA CYS A 107 2.829 -4.169 -5.770 1.00 0.00 C ATOM 177 C CYS A 107 1.975 -5.301 -6.334 1.00 0.00 C ATOM 178 O CYS A 107 1.853 -5.456 -7.549 1.00 0.00 O ATOM 179 CB CYS A 107 3.127 -3.146 -6.868 1.00 0.00 C ATOM 180 SG CYS A 107 1.690 -2.140 -7.359 1.00 0.00 S ATOM 0 H CYS A 107 4.836 -4.763 -5.877 1.00 0.00 H new ATOM 0 HA CYS A 107 2.272 -3.682 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.921 -2.483 -6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.506 -3.671 -7.745 1.00 0.00 H new ATOM 0 HG CYS A 107 1.637 -1.070 -6.622 1.00 0.00 H new ATOM 185 N THR A 108 1.386 -6.091 -5.441 1.00 0.00 N ATOM 186 CA THR A 108 0.545 -7.210 -5.848 1.00 0.00 C ATOM 187 C THR A 108 -0.218 -6.887 -7.127 1.00 0.00 C ATOM 188 O THR A 108 -0.411 -7.752 -7.983 1.00 0.00 O ATOM 189 CB THR A 108 -0.461 -7.587 -4.745 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.319 -8.638 -5.203 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.296 -6.383 -4.339 1.00 0.00 C ATOM 0 H THR A 108 1.476 -5.976 -4.431 1.00 0.00 H new ATOM 0 HA THR A 108 1.209 -8.055 -6.028 1.00 0.00 H new ATOM 0 HB THR A 108 0.099 -7.930 -3.875 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.955 -8.873 -4.495 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.999 -6.674 -3.559 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.642 -5.597 -3.963 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.847 -6.014 -5.204 1.00 0.00 H new ATOM 199 N HIS A 109 -0.651 -5.636 -7.253 1.00 0.00 N ATOM 200 CA HIS A 109 -1.394 -5.199 -8.429 1.00 0.00 C ATOM 201 C HIS A 109 -0.733 -5.706 -9.708 1.00 0.00 C ATOM 202 O HIS A 109 -1.356 -6.408 -10.505 1.00 0.00 O ATOM 203 CB HIS A 109 -1.488 -3.673 -8.461 1.00 0.00 C ATOM 204 CG HIS A 109 -2.383 -3.106 -7.402 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.697 -3.493 -7.241 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.146 -2.178 -6.446 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.230 -2.826 -6.233 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.310 -2.021 -5.733 1.00 0.00 N ATOM 0 H HIS A 109 -0.500 -4.908 -6.555 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.399 -5.617 -8.369 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.489 -3.253 -8.344 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.853 -3.360 -9.439 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.215 -1.658 -6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.245 -2.923 -5.878 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.442 -1.386 -4.946 1.00 0.00 H new ATOM 216 N CYS A 110 0.531 -5.344 -9.899 1.00 0.00 N ATOM 217 CA CYS A 110 1.276 -5.760 -11.080 1.00 0.00 C ATOM 218 C CYS A 110 2.423 -6.692 -10.700 1.00 0.00 C ATOM 219 O CYS A 110 2.664 -7.700 -11.363 1.00 0.00 O ATOM 220 CB CYS A 110 1.822 -4.538 -11.822 1.00 0.00 C ATOM 221 SG CYS A 110 2.949 -3.508 -10.828 1.00 0.00 S ATOM 0 H CYS A 110 1.061 -4.763 -9.250 1.00 0.00 H new ATOM 0 HA CYS A 110 0.594 -6.301 -11.736 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.347 -4.874 -12.716 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.985 -3.925 -12.155 1.00 0.00 H new ATOM 0 HG CYS A 110 2.364 -3.172 -9.717 1.00 0.00 H new ATOM 226 N GLY A 111 3.128 -6.347 -9.626 1.00 0.00 N ATOM 227 CA GLY A 111 4.240 -7.162 -9.175 1.00 0.00 C ATOM 228 C GLY A 111 5.510 -6.356 -8.985 1.00 0.00 C ATOM 229 O GLY A 111 6.601 -6.917 -8.877 1.00 0.00 O ATOM 0 H GLY A 111 2.948 -5.517 -9.061 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.975 -7.644 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.422 -7.956 -9.899 1.00 0.00 H new ATOM 233 N LYS A 112 5.370 -5.036 -8.946 1.00 0.00 N ATOM 234 CA LYS A 112 6.514 -4.150 -8.768 1.00 0.00 C ATOM 235 C LYS A 112 7.004 -4.177 -7.323 1.00 0.00 C ATOM 236 O LYS A 112 6.282 -3.787 -6.406 1.00 0.00 O ATOM 237 CB LYS A 112 6.144 -2.719 -9.165 1.00 0.00 C ATOM 238 CG LYS A 112 7.344 -1.854 -9.512 1.00 0.00 C ATOM 239 CD LYS A 112 7.750 -2.023 -10.967 1.00 0.00 C ATOM 240 CE LYS A 112 8.817 -1.016 -11.368 1.00 0.00 C ATOM 241 NZ LYS A 112 9.644 -1.507 -12.505 1.00 0.00 N ATOM 0 H LYS A 112 4.475 -4.555 -9.035 1.00 0.00 H new ATOM 0 HA LYS A 112 7.319 -4.503 -9.413 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.470 -2.751 -10.021 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.596 -2.254 -8.346 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.108 -0.808 -9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.182 -2.117 -8.866 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.124 -3.034 -11.126 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.875 -1.902 -11.606 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.342 -0.075 -11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.461 -0.809 -10.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.359 -0.792 -12.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.117 -2.392 -12.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 9.034 -1.680 -13.329 1.00 0.00 H new ATOM 255 N SER A 113 8.236 -4.638 -7.129 1.00 0.00 N ATOM 256 CA SER A 113 8.821 -4.718 -5.796 1.00 0.00 C ATOM 257 C SER A 113 9.596 -3.446 -5.466 1.00 0.00 C ATOM 258 O SER A 113 9.992 -2.697 -6.360 1.00 0.00 O ATOM 259 CB SER A 113 9.744 -5.933 -5.694 1.00 0.00 C ATOM 260 OG SER A 113 10.898 -5.766 -6.499 1.00 0.00 O ATOM 0 H SER A 113 8.848 -4.962 -7.878 1.00 0.00 H new ATOM 0 HA SER A 113 8.010 -4.825 -5.075 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.040 -6.083 -4.656 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.207 -6.829 -6.005 1.00 0.00 H new ATOM 0 HG SER A 113 11.473 -6.555 -6.415 1.00 0.00 H new ATOM 266 N PHE A 114 9.809 -3.208 -4.176 1.00 0.00 N ATOM 267 CA PHE A 114 10.536 -2.027 -3.726 1.00 0.00 C ATOM 268 C PHE A 114 11.301 -2.317 -2.438 1.00 0.00 C ATOM 269 O PHE A 114 11.122 -3.366 -1.820 1.00 0.00 O ATOM 270 CB PHE A 114 9.571 -0.860 -3.508 1.00 0.00 C ATOM 271 CG PHE A 114 8.872 -0.418 -4.761 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.750 -1.091 -5.219 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.335 0.671 -5.482 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.105 -0.686 -6.372 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.695 1.080 -6.636 1.00 0.00 C ATOM 276 CZ PHE A 114 7.577 0.401 -7.081 1.00 0.00 C ATOM 0 H PHE A 114 9.488 -3.818 -3.424 1.00 0.00 H new ATOM 0 HA PHE A 114 11.253 -1.756 -4.501 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.825 -1.150 -2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.122 -0.016 -3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.376 -1.941 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.207 1.207 -5.137 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.232 -1.219 -6.719 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.068 1.929 -7.189 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.073 0.720 -7.982 1.00 0.00 H new ATOM 286 N ARG A 115 12.155 -1.380 -2.041 1.00 0.00 N ATOM 287 CA ARG A 115 12.950 -1.535 -0.828 1.00 0.00 C ATOM 288 C ARG A 115 12.215 -0.960 0.380 1.00 0.00 C ATOM 289 O ARG A 115 12.187 -1.569 1.449 1.00 0.00 O ATOM 290 CB ARG A 115 14.306 -0.845 -0.989 1.00 0.00 C ATOM 291 CG ARG A 115 15.295 -1.636 -1.828 1.00 0.00 C ATOM 292 CD ARG A 115 16.126 -2.577 -0.970 1.00 0.00 C ATOM 293 NE ARG A 115 17.086 -1.856 -0.139 1.00 0.00 N ATOM 294 CZ ARG A 115 18.150 -2.424 0.417 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.390 -3.715 0.231 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.978 -1.701 1.160 1.00 0.00 N ATOM 0 H ARG A 115 12.315 -0.505 -2.541 1.00 0.00 H new ATOM 0 HA ARG A 115 13.110 -2.600 -0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.155 0.133 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.736 -0.672 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 115 14.757 -2.210 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.954 -0.949 -2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.465 -3.165 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.658 -3.279 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 115 16.931 -0.861 0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.757 -4.274 -0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 115 19.208 -4.149 0.659 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.798 -0.708 1.305 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.795 -2.139 1.586 1.00 0.00 H new ATOM 310 N ALA A 116 11.622 0.216 0.201 1.00 0.00 N ATOM 311 CA ALA A 116 10.886 0.872 1.275 1.00 0.00 C ATOM 312 C ALA A 116 9.414 1.032 0.913 1.00 0.00 C ATOM 313 O ALA A 116 9.050 1.042 -0.263 1.00 0.00 O ATOM 314 CB ALA A 116 11.505 2.226 1.588 1.00 0.00 C ATOM 0 H ALA A 116 11.637 0.734 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 116 10.948 0.242 2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.946 2.705 2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.541 2.089 1.898 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.473 2.855 0.699 1.00 0.00 H new ATOM 320 N LYS A 117 8.569 1.156 1.932 1.00 0.00 N ATOM 321 CA LYS A 117 7.135 1.317 1.722 1.00 0.00 C ATOM 322 C LYS A 117 6.849 2.500 0.802 1.00 0.00 C ATOM 323 O LYS A 117 6.233 2.344 -0.251 1.00 0.00 O ATOM 324 CB LYS A 117 6.422 1.515 3.062 1.00 0.00 C ATOM 325 CG LYS A 117 4.910 1.410 2.967 1.00 0.00 C ATOM 326 CD LYS A 117 4.463 -0.028 2.764 1.00 0.00 C ATOM 327 CE LYS A 117 2.946 -0.139 2.718 1.00 0.00 C ATOM 328 NZ LYS A 117 2.502 -1.475 2.234 1.00 0.00 N ATOM 0 H LYS A 117 8.853 1.148 2.912 1.00 0.00 H new ATOM 0 HA LYS A 117 6.758 0.411 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.786 0.771 3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.685 2.494 3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.459 1.807 3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.553 2.023 2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.885 -0.414 1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.850 -0.648 3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.538 0.041 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.545 0.636 2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.463 -1.510 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.870 -1.636 1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.863 -2.213 2.872 1.00 0.00 H new ATOM 342 N GLY A 118 7.302 3.682 1.208 1.00 0.00 N ATOM 343 CA GLY A 118 7.085 4.874 0.407 1.00 0.00 C ATOM 344 C GLY A 118 7.312 4.628 -1.071 1.00 0.00 C ATOM 345 O GLY A 118 6.392 4.758 -1.877 1.00 0.00 O ATOM 0 H GLY A 118 7.815 3.836 2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.067 5.231 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.754 5.664 0.748 1.00 0.00 H new ATOM 349 N ASN A 119 8.542 4.273 -1.428 1.00 0.00 N ATOM 350 CA ASN A 119 8.888 4.011 -2.821 1.00 0.00 C ATOM 351 C ASN A 119 7.751 3.290 -3.537 1.00 0.00 C ATOM 352 O ASN A 119 7.304 3.717 -4.603 1.00 0.00 O ATOM 353 CB ASN A 119 10.168 3.176 -2.901 1.00 0.00 C ATOM 354 CG ASN A 119 11.404 3.976 -2.541 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.565 4.410 -1.400 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.285 4.175 -3.515 1.00 0.00 N ATOM 0 H ASN A 119 9.315 4.160 -0.773 1.00 0.00 H new ATOM 0 HA ASN A 119 9.055 4.968 -3.315 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.084 2.321 -2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.277 2.779 -3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 119 13.136 4.706 -3.332 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.110 3.797 -4.446 1.00 0.00 H new ATOM 363 N LEU A 120 7.286 2.195 -2.946 1.00 0.00 N ATOM 364 CA LEU A 120 6.200 1.414 -3.526 1.00 0.00 C ATOM 365 C LEU A 120 4.905 2.219 -3.555 1.00 0.00 C ATOM 366 O LEU A 120 4.255 2.334 -4.594 1.00 0.00 O ATOM 367 CB LEU A 120 5.993 0.122 -2.733 1.00 0.00 C ATOM 368 CG LEU A 120 4.680 -0.619 -2.988 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.538 -0.962 -4.463 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.604 -1.877 -2.136 1.00 0.00 C ATOM 0 H LEU A 120 7.645 1.828 -2.065 1.00 0.00 H new ATOM 0 HA LEU A 120 6.474 1.164 -4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.818 -0.554 -2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.053 0.358 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 120 3.855 0.036 -2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.598 -1.489 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.546 -0.045 -5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.368 -1.598 -4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.663 -2.392 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.436 -2.536 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.658 -1.606 -1.082 1.00 0.00 H new ATOM 382 N VAL A 121 4.536 2.778 -2.406 1.00 0.00 N ATOM 383 CA VAL A 121 3.320 3.576 -2.300 1.00 0.00 C ATOM 384 C VAL A 121 3.195 4.546 -3.470 1.00 0.00 C ATOM 385 O VAL A 121 2.136 4.656 -4.089 1.00 0.00 O ATOM 386 CB VAL A 121 3.285 4.372 -0.982 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.033 5.233 -0.911 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.364 3.431 0.211 1.00 0.00 C ATOM 0 H VAL A 121 5.062 2.693 -1.536 1.00 0.00 H new ATOM 0 HA VAL A 121 2.482 2.880 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 121 4.152 5.032 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.026 5.788 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.025 5.933 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.150 4.596 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.338 4.010 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.518 2.745 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.293 2.863 0.165 1.00 0.00 H new ATOM 398 N THR A 122 4.284 5.248 -3.769 1.00 0.00 N ATOM 399 CA THR A 122 4.297 6.209 -4.864 1.00 0.00 C ATOM 400 C THR A 122 4.021 5.525 -6.198 1.00 0.00 C ATOM 401 O THR A 122 3.384 6.100 -7.082 1.00 0.00 O ATOM 402 CB THR A 122 5.645 6.948 -4.947 1.00 0.00 C ATOM 403 OG1 THR A 122 5.723 7.943 -3.921 1.00 0.00 O ATOM 404 CG2 THR A 122 5.821 7.601 -6.310 1.00 0.00 C ATOM 0 H THR A 122 5.169 5.168 -3.267 1.00 0.00 H new ATOM 0 HA THR A 122 3.508 6.932 -4.660 1.00 0.00 H new ATOM 0 HB THR A 122 6.443 6.219 -4.806 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.584 8.407 -3.980 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.780 8.117 -6.345 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.792 6.836 -7.086 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.017 8.318 -6.476 1.00 0.00 H new ATOM 412 N HIS A 123 4.504 4.295 -6.339 1.00 0.00 N ATOM 413 CA HIS A 123 4.308 3.532 -7.567 1.00 0.00 C ATOM 414 C HIS A 123 2.843 3.144 -7.737 1.00 0.00 C ATOM 415 O HIS A 123 2.266 3.319 -8.810 1.00 0.00 O ATOM 416 CB HIS A 123 5.182 2.278 -7.557 1.00 0.00 C ATOM 417 CG HIS A 123 4.690 1.198 -8.471 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.019 1.136 -9.809 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.890 0.133 -8.232 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.441 0.080 -10.353 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.750 -0.546 -9.418 1.00 0.00 N ATOM 0 H HIS A 123 5.034 3.805 -5.618 1.00 0.00 H new ATOM 0 HA HIS A 123 4.598 4.162 -8.408 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.198 2.551 -7.844 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.232 1.888 -6.540 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.444 -0.134 -7.285 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.520 -0.220 -11.387 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.202 -1.395 -9.554 1.00 0.00 H new ATOM 429 N GLN A 124 2.248 2.616 -6.672 1.00 0.00 N ATOM 430 CA GLN A 124 0.850 2.202 -6.706 1.00 0.00 C ATOM 431 C GLN A 124 -0.039 3.327 -7.226 1.00 0.00 C ATOM 432 O GLN A 124 -1.061 3.078 -7.865 1.00 0.00 O ATOM 433 CB GLN A 124 0.389 1.775 -5.311 1.00 0.00 C ATOM 434 CG GLN A 124 1.459 1.049 -4.512 1.00 0.00 C ATOM 435 CD GLN A 124 0.878 0.069 -3.513 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.230 0.465 -2.543 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.105 -1.218 -3.744 1.00 0.00 N ATOM 0 H GLN A 124 2.711 2.465 -5.776 1.00 0.00 H new ATOM 0 HA GLN A 124 0.765 1.354 -7.385 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.070 2.658 -4.757 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.482 1.127 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.119 0.516 -5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.071 1.780 -3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.647 -1.502 -4.560 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.737 -1.923 -3.106 1.00 0.00 H new ATOM 446 N ARG A 125 0.358 4.564 -6.948 1.00 0.00 N ATOM 447 CA ARG A 125 -0.404 5.728 -7.386 1.00 0.00 C ATOM 448 C ARG A 125 -0.654 5.678 -8.890 1.00 0.00 C ATOM 449 O ARG A 125 -1.570 6.325 -9.399 1.00 0.00 O ATOM 450 CB ARG A 125 0.338 7.015 -7.024 1.00 0.00 C ATOM 451 CG ARG A 125 0.695 7.119 -5.550 1.00 0.00 C ATOM 452 CD ARG A 125 1.280 8.481 -5.212 1.00 0.00 C ATOM 453 NE ARG A 125 1.202 8.772 -3.783 1.00 0.00 N ATOM 454 CZ ARG A 125 1.268 9.998 -3.277 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.411 11.043 -4.081 1.00 0.00 N ATOM 456 NH2 ARG A 125 1.189 10.182 -1.966 1.00 0.00 N ATOM 0 H ARG A 125 1.203 4.787 -6.422 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.366 5.716 -6.874 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.252 7.076 -7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.279 7.870 -7.301 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.195 6.944 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.413 6.340 -5.293 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.321 8.518 -5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 125 0.747 9.252 -5.768 1.00 0.00 H new ATOM 0 HE ARG A 125 1.091 7.990 -3.138 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.470 10.906 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.461 11.984 -3.690 1.00 0.00 H new ATOM 0 HH21 ARG A 125 1.077 9.381 -1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 125 1.240 11.124 -1.579 1.00 0.00 H new ATOM 470 N ILE A 126 0.167 4.908 -9.596 1.00 0.00 N ATOM 471 CA ILE A 126 0.034 4.774 -11.042 1.00 0.00 C ATOM 472 C ILE A 126 -1.181 3.927 -11.406 1.00 0.00 C ATOM 473 O ILE A 126 -1.797 4.123 -12.454 1.00 0.00 O ATOM 474 CB ILE A 126 1.292 4.143 -11.667 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.276 2.625 -11.476 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.547 4.746 -11.054 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.566 1.950 -11.888 1.00 0.00 C ATOM 0 H ILE A 126 0.931 4.367 -9.191 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.094 5.780 -11.442 1.00 0.00 H new ATOM 0 HB ILE A 126 1.295 4.356 -12.736 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.077 2.401 -10.428 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.454 2.203 -12.054 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.428 4.290 -11.506 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.561 5.821 -11.236 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.553 4.560 -9.980 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.483 0.875 -11.725 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.757 2.143 -12.944 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.389 2.344 -11.292 1.00 0.00 H new ATOM 489 N HIS A 127 -1.522 2.984 -10.533 1.00 0.00 N ATOM 490 CA HIS A 127 -2.665 2.108 -10.761 1.00 0.00 C ATOM 491 C HIS A 127 -3.972 2.825 -10.436 1.00 0.00 C ATOM 492 O HIS A 127 -4.893 2.862 -11.253 1.00 0.00 O ATOM 493 CB HIS A 127 -2.540 0.841 -9.914 1.00 0.00 C ATOM 494 CG HIS A 127 -1.426 -0.061 -10.346 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.506 -0.881 -11.451 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.198 -0.267 -9.815 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.377 -1.555 -11.581 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.434 -1.200 -10.601 1.00 0.00 N ATOM 0 H HIS A 127 -1.023 2.807 -9.661 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.675 1.831 -11.815 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.384 1.124 -8.873 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.480 0.291 -9.958 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.209 0.213 -8.937 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.155 -2.273 -12.356 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.377 -1.560 -10.452 1.00 0.00 H new ATOM 506 N THR A 128 -4.048 3.393 -9.236 1.00 0.00 N ATOM 507 CA THR A 128 -5.242 4.106 -8.803 1.00 0.00 C ATOM 508 C THR A 128 -5.905 4.829 -9.970 1.00 0.00 C ATOM 509 O THR A 128 -5.230 5.322 -10.872 1.00 0.00 O ATOM 510 CB THR A 128 -4.916 5.130 -7.699 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.018 6.125 -8.204 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.294 4.444 -6.492 1.00 0.00 C ATOM 0 H THR A 128 -3.296 3.373 -8.547 1.00 0.00 H new ATOM 0 HA THR A 128 -5.928 3.359 -8.405 1.00 0.00 H new ATOM 0 HB THR A 128 -5.846 5.605 -7.388 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.251 5.688 -8.630 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.072 5.187 -5.726 1.00 0.00 H new ATOM 0 HG22 THR A 128 -4.991 3.707 -6.093 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.372 3.946 -6.792 1.00 0.00 H new