USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 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 103 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.192) USER MOD Set 1.2: A 113 SER OG : rot 180:sc= -0.0428 USER MOD Set 2.1: A 107 CYS SG : rot 100:sc= -1.56 USER MOD Set 2.2: A 109 HIS : no HD1:sc= -0.0227 X(o=-4.7,f=-4.6) USER MOD Set 2.3: A 110 CYS SG : rot -53:sc= 0.172 USER MOD Set 2.4: A 123 HIS : no HD1:sc= -3.34 K(o=-4.7,f=-5.5) USER MOD Set 2.5: A 127 HIS : no HD1:sc= 0.0579 K(o=-4.7,f=-7.4) 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 117 LYS NZ :NH3+ 163:sc= -0.0285 (180deg=-0.289) USER MOD Single : A 119 ASN : amide:sc= -2.9! K(o=-2.9!,f=-0.021) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.871 X(o=-0.87,f=-1.1!) USER MOD Single : A 128 THR OG1 : rot -56:sc= 0.958 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.968 -9.093 -1.512 1.00 0.00 N ATOM 105 CA LYS A 103 10.974 -7.685 -1.135 1.00 0.00 C ATOM 106 C LYS A 103 9.951 -7.412 -0.036 1.00 0.00 C ATOM 107 O LYS A 103 8.876 -8.010 0.007 1.00 0.00 O ATOM 108 CB LYS A 103 10.675 -6.807 -2.353 1.00 0.00 C ATOM 109 CG LYS A 103 11.917 -6.391 -3.121 1.00 0.00 C ATOM 110 CD LYS A 103 12.794 -7.586 -3.454 1.00 0.00 C ATOM 111 CE LYS A 103 14.239 -7.171 -3.685 1.00 0.00 C ATOM 112 NZ LYS A 103 14.339 -5.988 -4.584 1.00 0.00 N ATOM 0 HA LYS A 103 11.966 -7.441 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.006 -7.346 -3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.144 -5.913 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.624 -5.886 -4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.487 -5.673 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.748 -8.310 -2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 103 12.410 -8.083 -4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.708 -6.941 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.791 -8.005 -4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.322 -5.880 -4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 13.717 -6.123 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.048 -5.134 -4.067 1.00 0.00 H new ATOM 126 N PRO A 104 10.291 -6.487 0.874 1.00 0.00 N ATOM 127 CA PRO A 104 9.416 -6.113 1.988 1.00 0.00 C ATOM 128 C PRO A 104 8.183 -5.345 1.524 1.00 0.00 C ATOM 129 O PRO A 104 7.262 -5.099 2.303 1.00 0.00 O ATOM 130 CB PRO A 104 10.306 -5.220 2.855 1.00 0.00 C ATOM 131 CG PRO A 104 11.318 -4.664 1.913 1.00 0.00 C ATOM 132 CD PRO A 104 11.557 -5.734 0.884 1.00 0.00 C ATOM 0 HA PRO A 104 9.027 -6.987 2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.728 -4.426 3.329 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.780 -5.790 3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.955 -3.748 1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.241 -4.412 2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.779 -5.308 -0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.400 -6.370 1.154 1.00 0.00 H new ATOM 140 N PHE A 105 8.171 -4.969 0.249 1.00 0.00 N ATOM 141 CA PHE A 105 7.050 -4.228 -0.319 1.00 0.00 C ATOM 142 C PHE A 105 6.869 -4.564 -1.796 1.00 0.00 C ATOM 143 O PHE A 105 7.698 -4.203 -2.631 1.00 0.00 O ATOM 144 CB PHE A 105 7.269 -2.723 -0.150 1.00 0.00 C ATOM 145 CG PHE A 105 7.702 -2.332 1.234 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.770 -2.173 2.247 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.041 -2.123 1.522 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.166 -1.812 3.521 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.443 -1.763 2.795 1.00 0.00 C ATOM 150 CZ PHE A 105 8.504 -1.608 3.796 1.00 0.00 C ATOM 0 H PHE A 105 8.924 -5.165 -0.410 1.00 0.00 H new ATOM 0 HA PHE A 105 6.146 -4.519 0.215 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.022 -2.391 -0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.345 -2.200 -0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.722 -2.333 2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.779 -2.243 0.743 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.429 -1.689 4.301 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.490 -1.603 3.006 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.815 -1.328 4.791 1.00 0.00 H new ATOM 160 N GLU A 106 5.780 -5.258 -2.110 1.00 0.00 N ATOM 161 CA GLU A 106 5.491 -5.645 -3.486 1.00 0.00 C ATOM 162 C GLU A 106 4.123 -5.125 -3.921 1.00 0.00 C ATOM 163 O GLU A 106 3.185 -5.073 -3.125 1.00 0.00 O ATOM 164 CB GLU A 106 5.541 -7.167 -3.633 1.00 0.00 C ATOM 165 CG GLU A 106 5.827 -7.632 -5.051 1.00 0.00 C ATOM 166 CD GLU A 106 5.909 -9.142 -5.164 1.00 0.00 C ATOM 167 OE1 GLU A 106 4.853 -9.802 -5.072 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.030 -9.663 -5.344 1.00 0.00 O ATOM 0 H GLU A 106 5.083 -5.564 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 106 6.251 -5.201 -4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.309 -7.563 -2.968 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.589 -7.587 -3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 106 5.045 -7.264 -5.715 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.766 -7.194 -5.391 1.00 0.00 H new ATOM 175 N CYS A 107 4.018 -4.742 -5.189 1.00 0.00 N ATOM 176 CA CYS A 107 2.768 -4.226 -5.731 1.00 0.00 C ATOM 177 C CYS A 107 1.927 -5.352 -6.326 1.00 0.00 C ATOM 178 O CYS A 107 1.802 -5.471 -7.545 1.00 0.00 O ATOM 179 CB CYS A 107 3.049 -3.166 -6.798 1.00 0.00 C ATOM 180 SG CYS A 107 1.578 -2.227 -7.320 1.00 0.00 S ATOM 0 H CYS A 107 4.785 -4.780 -5.861 1.00 0.00 H new ATOM 0 HA CYS A 107 2.208 -3.770 -4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.794 -2.469 -6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.485 -3.651 -7.671 1.00 0.00 H new ATOM 0 HG CYS A 107 1.559 -1.077 -6.714 1.00 0.00 H new ATOM 185 N THR A 108 1.351 -6.176 -5.456 1.00 0.00 N ATOM 186 CA THR A 108 0.523 -7.292 -5.894 1.00 0.00 C ATOM 187 C THR A 108 -0.249 -6.941 -7.161 1.00 0.00 C ATOM 188 O THR A 108 -0.427 -7.779 -8.045 1.00 0.00 O ATOM 189 CB THR A 108 -0.474 -7.716 -4.799 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.242 -8.840 -5.244 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.406 -6.568 -4.443 1.00 0.00 C ATOM 0 H THR A 108 1.443 -6.091 -4.444 1.00 0.00 H new ATOM 0 HA THR A 108 1.197 -8.123 -6.102 1.00 0.00 H new ATOM 0 HB THR A 108 0.093 -7.993 -3.910 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.872 -9.104 -4.542 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.101 -6.891 -3.668 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.821 -5.724 -4.077 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.965 -6.265 -5.328 1.00 0.00 H new ATOM 199 N HIS A 109 -0.706 -5.695 -7.243 1.00 0.00 N ATOM 200 CA HIS A 109 -1.459 -5.232 -8.403 1.00 0.00 C ATOM 201 C HIS A 109 -0.820 -5.725 -9.698 1.00 0.00 C ATOM 202 O HIS A 109 -1.453 -6.426 -10.488 1.00 0.00 O ATOM 203 CB HIS A 109 -1.539 -3.705 -8.409 1.00 0.00 C ATOM 204 CG HIS A 109 -2.289 -3.139 -7.243 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.660 -3.214 -7.123 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.851 -2.489 -6.140 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.034 -2.632 -5.997 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.955 -2.184 -5.382 1.00 0.00 N ATOM 0 H HIS A 109 -0.568 -4.989 -6.520 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.467 -5.641 -8.338 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.528 -3.297 -8.413 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -2.018 -3.378 -9.332 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.825 -2.254 -5.900 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.049 -2.539 -5.641 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.943 -1.691 -4.489 1.00 0.00 H new ATOM 216 N CYS A 110 0.439 -5.354 -9.909 1.00 0.00 N ATOM 217 CA CYS A 110 1.164 -5.756 -11.108 1.00 0.00 C ATOM 218 C CYS A 110 2.314 -6.696 -10.758 1.00 0.00 C ATOM 219 O CYS A 110 2.532 -7.704 -11.429 1.00 0.00 O ATOM 220 CB CYS A 110 1.702 -4.526 -11.842 1.00 0.00 C ATOM 221 SG CYS A 110 2.826 -3.497 -10.844 1.00 0.00 S ATOM 0 H CYS A 110 0.978 -4.775 -9.265 1.00 0.00 H new ATOM 0 HA CYS A 110 0.470 -6.285 -11.761 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.227 -4.853 -12.740 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.861 -3.915 -12.169 1.00 0.00 H new ATOM 0 HG CYS A 110 2.252 -3.195 -9.717 1.00 0.00 H new ATOM 226 N GLY A 111 3.047 -6.358 -9.702 1.00 0.00 N ATOM 227 CA GLY A 111 4.166 -7.181 -9.280 1.00 0.00 C ATOM 228 C GLY A 111 5.424 -6.371 -9.041 1.00 0.00 C ATOM 229 O GLY A 111 6.495 -6.929 -8.802 1.00 0.00 O ATOM 0 H GLY A 111 2.886 -5.529 -9.131 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.899 -7.710 -8.365 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.363 -7.937 -10.040 1.00 0.00 H new ATOM 233 N LYS A 112 5.297 -5.050 -9.106 1.00 0.00 N ATOM 234 CA LYS A 112 6.432 -4.160 -8.894 1.00 0.00 C ATOM 235 C LYS A 112 6.907 -4.218 -7.446 1.00 0.00 C ATOM 236 O LYS A 112 6.176 -3.848 -6.528 1.00 0.00 O ATOM 237 CB LYS A 112 6.055 -2.723 -9.261 1.00 0.00 C ATOM 238 CG LYS A 112 7.252 -1.840 -9.572 1.00 0.00 C ATOM 239 CD LYS A 112 7.677 -1.971 -11.025 1.00 0.00 C ATOM 240 CE LYS A 112 8.716 -0.924 -11.398 1.00 0.00 C ATOM 241 NZ LYS A 112 9.568 -1.369 -12.536 1.00 0.00 N ATOM 0 H LYS A 112 4.418 -4.572 -9.304 1.00 0.00 H new ATOM 0 HA LYS A 112 7.246 -4.492 -9.538 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.392 -2.740 -10.126 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.493 -2.282 -8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.005 -0.801 -9.356 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.084 -2.111 -8.922 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.084 -2.967 -11.198 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.805 -1.867 -11.671 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.215 0.007 -11.662 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.346 -0.713 -10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.263 -0.628 -12.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.066 -2.244 -12.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.970 -1.546 -13.369 1.00 0.00 H new ATOM 255 N SER A 113 8.137 -4.684 -7.249 1.00 0.00 N ATOM 256 CA SER A 113 8.708 -4.793 -5.912 1.00 0.00 C ATOM 257 C SER A 113 9.500 -3.539 -5.556 1.00 0.00 C ATOM 258 O SER A 113 9.965 -2.813 -6.436 1.00 0.00 O ATOM 259 CB SER A 113 9.611 -6.024 -5.820 1.00 0.00 C ATOM 260 OG SER A 113 10.869 -5.780 -6.425 1.00 0.00 O ATOM 0 H SER A 113 8.757 -4.992 -7.999 1.00 0.00 H new ATOM 0 HA SER A 113 7.889 -4.898 -5.201 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.754 -6.297 -4.774 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.128 -6.871 -6.307 1.00 0.00 H new ATOM 0 HG SER A 113 11.428 -6.581 -6.351 1.00 0.00 H new ATOM 266 N PHE A 114 9.650 -3.289 -4.260 1.00 0.00 N ATOM 267 CA PHE A 114 10.385 -2.122 -3.786 1.00 0.00 C ATOM 268 C PHE A 114 11.133 -2.439 -2.494 1.00 0.00 C ATOM 269 O PHE A 114 10.866 -3.447 -1.840 1.00 0.00 O ATOM 270 CB PHE A 114 9.430 -0.948 -3.561 1.00 0.00 C ATOM 271 CG PHE A 114 8.754 -0.476 -4.816 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.616 -1.112 -5.287 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.256 0.602 -5.526 1.00 0.00 C ATOM 274 CE1 PHE A 114 6.992 -0.680 -6.442 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.636 1.039 -6.682 1.00 0.00 C ATOM 276 CZ PHE A 114 7.502 0.397 -7.140 1.00 0.00 C ATOM 0 H PHE A 114 9.272 -3.879 -3.519 1.00 0.00 H new ATOM 0 HA PHE A 114 11.113 -1.847 -4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.670 -1.242 -2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 114 9.984 -0.118 -3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.212 -1.955 -4.745 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.143 1.107 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.106 -1.184 -6.799 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.038 1.881 -7.226 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.015 0.737 -8.042 1.00 0.00 H new ATOM 286 N ARG A 115 12.072 -1.570 -2.133 1.00 0.00 N ATOM 287 CA ARG A 115 12.861 -1.757 -0.921 1.00 0.00 C ATOM 288 C ARG A 115 12.166 -1.127 0.282 1.00 0.00 C ATOM 289 O ARG A 115 12.114 -1.718 1.361 1.00 0.00 O ATOM 290 CB ARG A 115 14.254 -1.148 -1.095 1.00 0.00 C ATOM 291 CG ARG A 115 15.329 -1.844 -0.276 1.00 0.00 C ATOM 292 CD ARG A 115 15.860 -3.078 -0.988 1.00 0.00 C ATOM 293 NE ARG A 115 16.893 -3.757 -0.210 1.00 0.00 N ATOM 294 CZ ARG A 115 16.631 -4.614 0.771 1.00 0.00 C ATOM 295 NH1 ARG A 115 15.375 -4.895 1.092 1.00 0.00 N ATOM 296 NH2 ARG A 115 17.625 -5.191 1.433 1.00 0.00 N ATOM 0 H ARG A 115 12.305 -0.730 -2.662 1.00 0.00 H new ATOM 0 HA ARG A 115 12.959 -2.828 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.529 -1.187 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.219 -0.096 -0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.149 -1.151 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 115 14.921 -2.129 0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.038 -3.768 -1.179 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.267 -2.790 -1.957 1.00 0.00 H new ATOM 0 HE ARG A 115 17.869 -3.563 -0.432 1.00 0.00 H new ATOM 0 HH11 ARG A 115 14.608 -4.453 0.585 1.00 0.00 H new ATOM 0 HH12 ARG A 115 15.176 -5.553 1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.592 -4.977 1.189 1.00 0.00 H new ATOM 0 HH22 ARG A 115 17.422 -5.849 2.186 1.00 0.00 H new ATOM 310 N ALA A 116 11.633 0.075 0.089 1.00 0.00 N ATOM 311 CA ALA A 116 10.940 0.784 1.158 1.00 0.00 C ATOM 312 C ALA A 116 9.454 0.928 0.847 1.00 0.00 C ATOM 313 O ALA A 116 9.049 0.926 -0.315 1.00 0.00 O ATOM 314 CB ALA A 116 11.569 2.151 1.379 1.00 0.00 C ATOM 0 H ALA A 116 11.668 0.578 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 116 11.039 0.199 2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 116 11.041 2.669 2.180 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.617 2.029 1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.500 2.736 0.462 1.00 0.00 H new ATOM 320 N LYS A 117 8.645 1.051 1.894 1.00 0.00 N ATOM 321 CA LYS A 117 7.203 1.197 1.734 1.00 0.00 C ATOM 322 C LYS A 117 6.871 2.399 0.856 1.00 0.00 C ATOM 323 O LYS A 117 6.165 2.274 -0.144 1.00 0.00 O ATOM 324 CB LYS A 117 6.530 1.349 3.100 1.00 0.00 C ATOM 325 CG LYS A 117 5.015 1.432 3.026 1.00 0.00 C ATOM 326 CD LYS A 117 4.392 0.064 2.803 1.00 0.00 C ATOM 327 CE LYS A 117 4.242 -0.244 1.321 1.00 0.00 C ATOM 328 NZ LYS A 117 3.077 -1.132 1.054 1.00 0.00 N ATOM 0 H LYS A 117 8.964 1.052 2.863 1.00 0.00 H new ATOM 0 HA LYS A 117 6.825 0.298 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.809 0.504 3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.911 2.247 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.628 1.863 3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.725 2.101 2.216 1.00 0.00 H new ATOM 0 HD2 LYS A 117 5.011 -0.700 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 117 3.415 0.025 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 117 4.123 0.687 0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 117 5.152 -0.719 0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 2.832 -1.089 0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 3.320 -2.110 1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.264 -0.818 1.621 1.00 0.00 H new ATOM 342 N GLY A 118 7.388 3.564 1.235 1.00 0.00 N ATOM 343 CA GLY A 118 7.136 4.771 0.470 1.00 0.00 C ATOM 344 C GLY A 118 7.341 4.568 -1.018 1.00 0.00 C ATOM 345 O GLY A 118 6.415 4.743 -1.808 1.00 0.00 O ATOM 0 H GLY A 118 7.977 3.693 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.114 5.105 0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.797 5.564 0.820 1.00 0.00 H new ATOM 349 N ASN A 119 8.559 4.199 -1.400 1.00 0.00 N ATOM 350 CA ASN A 119 8.884 3.975 -2.804 1.00 0.00 C ATOM 351 C ASN A 119 7.739 3.266 -3.521 1.00 0.00 C ATOM 352 O ASN A 119 7.309 3.687 -4.596 1.00 0.00 O ATOM 353 CB ASN A 119 10.166 3.148 -2.927 1.00 0.00 C ATOM 354 CG ASN A 119 11.416 4.002 -2.826 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.807 4.665 -3.786 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.048 3.988 -1.658 1.00 0.00 N ATOM 0 H ASN A 119 9.337 4.049 -0.758 1.00 0.00 H new ATOM 0 HA ASN A 119 9.039 4.946 -3.274 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.183 2.390 -2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.165 2.621 -3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.894 4.542 -1.529 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.687 3.423 -0.889 1.00 0.00 H new ATOM 363 N LEU A 120 7.248 2.188 -2.919 1.00 0.00 N ATOM 364 CA LEU A 120 6.151 1.420 -3.498 1.00 0.00 C ATOM 365 C LEU A 120 4.856 2.226 -3.485 1.00 0.00 C ATOM 366 O LEU A 120 4.171 2.336 -4.502 1.00 0.00 O ATOM 367 CB LEU A 120 5.958 0.111 -2.731 1.00 0.00 C ATOM 368 CG LEU A 120 4.621 -0.599 -2.941 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.415 -0.926 -4.412 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.549 -1.863 -2.097 1.00 0.00 C ATOM 0 H LEU A 120 7.592 1.826 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 120 6.406 1.193 -4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.758 -0.573 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.074 0.316 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 120 3.822 0.072 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.458 -1.431 -4.542 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.421 -0.004 -4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.219 -1.577 -4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.590 -2.355 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.356 -2.538 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.649 -1.603 -1.043 1.00 0.00 H new ATOM 382 N VAL A 121 4.528 2.790 -2.327 1.00 0.00 N ATOM 383 CA VAL A 121 3.316 3.589 -2.183 1.00 0.00 C ATOM 384 C VAL A 121 3.164 4.571 -3.339 1.00 0.00 C ATOM 385 O VAL A 121 2.087 4.700 -3.921 1.00 0.00 O ATOM 386 CB VAL A 121 3.315 4.371 -0.856 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.080 5.252 -0.756 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.395 3.415 0.325 1.00 0.00 C ATOM 0 H VAL A 121 5.084 2.709 -1.476 1.00 0.00 H new ATOM 0 HA VAL A 121 2.476 2.894 -2.188 1.00 0.00 H new ATOM 0 HB VAL A 121 4.194 5.015 -0.833 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.097 5.797 0.188 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.071 5.961 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.185 4.631 -0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.393 3.984 1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.536 2.744 0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.313 2.831 0.259 1.00 0.00 H new ATOM 398 N THR A 122 4.251 5.262 -3.668 1.00 0.00 N ATOM 399 CA THR A 122 4.239 6.233 -4.754 1.00 0.00 C ATOM 400 C THR A 122 3.955 5.559 -6.092 1.00 0.00 C ATOM 401 O THR A 122 3.320 6.144 -6.970 1.00 0.00 O ATOM 402 CB THR A 122 5.579 6.988 -4.848 1.00 0.00 C ATOM 403 OG1 THR A 122 5.658 7.975 -3.814 1.00 0.00 O ATOM 404 CG2 THR A 122 5.730 7.656 -6.206 1.00 0.00 C ATOM 0 H THR A 122 5.151 5.167 -3.197 1.00 0.00 H new ATOM 0 HA THR A 122 3.444 6.944 -4.532 1.00 0.00 H new ATOM 0 HB THR A 122 6.387 6.267 -4.724 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.513 8.449 -3.879 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.683 8.183 -6.248 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.698 6.899 -6.989 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.916 8.366 -6.355 1.00 0.00 H new ATOM 412 N HIS A 123 4.426 4.325 -6.240 1.00 0.00 N ATOM 413 CA HIS A 123 4.221 3.570 -7.471 1.00 0.00 C ATOM 414 C HIS A 123 2.747 3.219 -7.653 1.00 0.00 C ATOM 415 O HIS A 123 2.185 3.403 -8.732 1.00 0.00 O ATOM 416 CB HIS A 123 5.063 2.295 -7.459 1.00 0.00 C ATOM 417 CG HIS A 123 4.561 1.236 -8.391 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.925 1.168 -9.719 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.718 0.198 -8.180 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.327 0.135 -10.285 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.589 -0.471 -9.372 1.00 0.00 N ATOM 0 H HIS A 123 4.952 3.826 -5.523 1.00 0.00 H new ATOM 0 HA HIS A 123 4.534 4.194 -8.308 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.090 2.545 -7.726 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.086 1.894 -6.446 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.236 -0.057 -7.247 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.425 -0.163 -11.318 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.017 -1.301 -9.527 1.00 0.00 H new ATOM 429 N GLN A 124 2.129 2.712 -6.591 1.00 0.00 N ATOM 430 CA GLN A 124 0.722 2.334 -6.635 1.00 0.00 C ATOM 431 C GLN A 124 -0.132 3.474 -7.181 1.00 0.00 C ATOM 432 O GLN A 124 -1.150 3.243 -7.832 1.00 0.00 O ATOM 433 CB GLN A 124 0.234 1.939 -5.240 1.00 0.00 C ATOM 434 CG GLN A 124 1.275 1.195 -4.420 1.00 0.00 C ATOM 435 CD GLN A 124 0.656 0.244 -3.415 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.371 -0.379 -3.684 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.279 0.127 -2.248 1.00 0.00 N ATOM 0 H GLN A 124 2.581 2.554 -5.690 1.00 0.00 H new ATOM 0 HA GLN A 124 0.623 1.478 -7.303 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.067 2.838 -4.701 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.654 1.314 -5.338 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.927 0.635 -5.090 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.901 1.916 -3.894 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.128 0.663 -2.067 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.908 -0.498 -1.533 1.00 0.00 H new ATOM 446 N ARG A 125 0.291 4.705 -6.910 1.00 0.00 N ATOM 447 CA ARG A 125 -0.435 5.881 -7.373 1.00 0.00 C ATOM 448 C ARG A 125 -0.680 5.813 -8.877 1.00 0.00 C ATOM 449 O ARG A 125 -1.614 6.427 -9.393 1.00 0.00 O ATOM 450 CB ARG A 125 0.340 7.154 -7.029 1.00 0.00 C ATOM 451 CG ARG A 125 0.566 7.346 -5.538 1.00 0.00 C ATOM 452 CD ARG A 125 1.294 8.650 -5.248 1.00 0.00 C ATOM 453 NE ARG A 125 0.928 9.203 -3.947 1.00 0.00 N ATOM 454 CZ ARG A 125 1.697 10.043 -3.264 1.00 0.00 C ATOM 455 NH1 ARG A 125 2.867 10.426 -3.755 1.00 0.00 N ATOM 456 NH2 ARG A 125 1.295 10.504 -2.086 1.00 0.00 N ATOM 0 H ARG A 125 1.132 4.913 -6.372 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.400 5.903 -6.866 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.306 7.129 -7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.202 8.016 -7.420 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.393 7.340 -5.020 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.145 6.510 -5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.370 8.479 -5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 125 1.063 9.375 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 125 0.033 8.929 -3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 125 3.180 10.075 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 125 3.455 11.071 -3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 125 0.395 10.213 -1.705 1.00 0.00 H new ATOM 0 HH22 ARG A 125 1.886 11.149 -1.562 1.00 0.00 H new ATOM 470 N ILE A 126 0.165 5.061 -9.575 1.00 0.00 N ATOM 471 CA ILE A 126 0.041 4.912 -11.020 1.00 0.00 C ATOM 472 C ILE A 126 -1.182 4.076 -11.382 1.00 0.00 C ATOM 473 O ILE A 126 -1.838 4.323 -12.395 1.00 0.00 O ATOM 474 CB ILE A 126 1.295 4.257 -11.628 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.247 2.739 -11.439 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.553 4.836 -10.999 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.528 2.040 -11.837 1.00 0.00 C ATOM 0 H ILE A 126 0.943 4.546 -9.163 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.071 5.915 -11.433 1.00 0.00 H new ATOM 0 HB ILE A 126 1.316 4.470 -12.697 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.032 2.518 -10.394 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.424 2.334 -12.027 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.431 4.363 -11.439 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.590 5.910 -11.181 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.541 4.651 -9.925 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.422 0.967 -11.677 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.735 2.231 -12.890 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.352 2.418 -11.231 1.00 0.00 H new ATOM 489 N HIS A 127 -1.486 3.088 -10.547 1.00 0.00 N ATOM 490 CA HIS A 127 -2.632 2.216 -10.778 1.00 0.00 C ATOM 491 C HIS A 127 -3.940 2.963 -10.534 1.00 0.00 C ATOM 492 O HIS A 127 -4.818 2.999 -11.397 1.00 0.00 O ATOM 493 CB HIS A 127 -2.557 0.987 -9.872 1.00 0.00 C ATOM 494 CG HIS A 127 -1.509 0.001 -10.287 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.673 -0.873 -11.340 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.276 -0.245 -9.784 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.587 -1.616 -11.466 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.276 -1.254 -10.534 1.00 0.00 N ATOM 0 H HIS A 127 -0.955 2.871 -9.704 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.606 1.892 -11.818 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.356 1.310 -8.851 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.528 0.492 -9.864 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.187 0.259 -8.948 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.432 -2.388 -12.205 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.202 -1.658 -10.394 1.00 0.00 H new ATOM 506 N THR A 128 -4.064 3.559 -9.352 1.00 0.00 N ATOM 507 CA THR A 128 -5.265 4.303 -8.993 1.00 0.00 C ATOM 508 C THR A 128 -5.849 5.022 -10.204 1.00 0.00 C ATOM 509 O THR A 128 -5.114 5.519 -11.057 1.00 0.00 O ATOM 510 CB THR A 128 -4.977 5.336 -7.888 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.032 6.304 -8.356 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.436 4.656 -6.639 1.00 0.00 C ATOM 0 H THR A 128 -3.347 3.541 -8.627 1.00 0.00 H new ATOM 0 HA THR A 128 -5.987 3.576 -8.622 1.00 0.00 H new ATOM 0 HB THR A 128 -5.913 5.835 -7.635 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.217 5.848 -8.653 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.240 5.406 -5.872 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.170 3.940 -6.268 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.510 4.134 -6.881 1.00 0.00 H new