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= -2.09 USER MOD Set 1.2: A 109 HIS : no HD1:sc=-0.00497 X(o=-6,f=-5.5) USER MOD Set 1.3: A 110 CYS SG : rot -51:sc= 0.161 USER MOD Set 1.4: A 123 HIS : no HD1:sc= -3.57 X(o=-6,f=-6.3) USER MOD Set 1.5: A 124 GLN : amide:sc= -0.452 X(o=-6,f=-5.5) USER MOD Set 1.6: A 127 HIS : no HD1:sc= -0.0593 K(o=-6,f=-8.2) USER MOD Single : A 103 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.342) 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= -0.0134 K(o=-0.013,f=-0.71) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -54:sc= 0.728 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.738 -9.258 -1.479 1.00 0.00 N ATOM 105 CA LYS A 103 10.883 -7.880 -1.026 1.00 0.00 C ATOM 106 C LYS A 103 9.856 -7.550 0.052 1.00 0.00 C ATOM 107 O LYS A 103 8.754 -8.099 0.083 1.00 0.00 O ATOM 108 CB LYS A 103 10.728 -6.915 -2.204 1.00 0.00 C ATOM 109 CG LYS A 103 11.971 -6.811 -3.072 1.00 0.00 C ATOM 110 CD LYS A 103 12.902 -5.715 -2.581 1.00 0.00 C ATOM 111 CE LYS A 103 14.276 -5.820 -3.227 1.00 0.00 C ATOM 112 NZ LYS A 103 15.330 -5.177 -2.395 1.00 0.00 N ATOM 0 HA LYS A 103 11.880 -7.768 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.890 -7.240 -2.821 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.478 -5.925 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.498 -7.765 -3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.680 -6.609 -4.103 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.468 -4.740 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 103 13.002 -5.779 -1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.525 -6.870 -3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.252 -5.350 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 16.130 -4.903 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.940 -4.331 -1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 15.657 -5.847 -1.670 1.00 0.00 H new ATOM 126 N PRO A 104 10.222 -6.631 0.958 1.00 0.00 N ATOM 127 CA PRO A 104 9.346 -6.207 2.054 1.00 0.00 C ATOM 128 C PRO A 104 8.157 -5.389 1.561 1.00 0.00 C ATOM 129 O PRO A 104 7.229 -5.106 2.319 1.00 0.00 O ATOM 130 CB PRO A 104 10.262 -5.345 2.927 1.00 0.00 C ATOM 131 CG PRO A 104 11.312 -4.845 1.997 1.00 0.00 C ATOM 132 CD PRO A 104 11.520 -5.936 0.983 1.00 0.00 C ATOM 0 HA PRO A 104 8.909 -7.057 2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.713 -4.521 3.384 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.697 -5.927 3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.998 -3.919 1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.236 -4.628 2.532 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.778 -5.531 0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.329 -6.606 1.274 1.00 0.00 H new ATOM 140 N PHE A 105 8.190 -5.013 0.287 1.00 0.00 N ATOM 141 CA PHE A 105 7.115 -4.227 -0.307 1.00 0.00 C ATOM 142 C PHE A 105 6.923 -4.591 -1.776 1.00 0.00 C ATOM 143 O PHE A 105 7.755 -4.261 -2.621 1.00 0.00 O ATOM 144 CB PHE A 105 7.414 -2.733 -0.174 1.00 0.00 C ATOM 145 CG PHE A 105 7.850 -2.328 1.205 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.915 -2.066 2.193 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.196 -2.211 1.513 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.314 -1.693 3.462 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.601 -1.839 2.781 1.00 0.00 C ATOM 150 CZ PHE A 105 8.659 -1.581 3.757 1.00 0.00 C ATOM 0 H PHE A 105 8.950 -5.240 -0.354 1.00 0.00 H new ATOM 0 HA PHE A 105 6.193 -4.455 0.228 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.193 -2.462 -0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.523 -2.167 -0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.862 -2.154 1.969 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.937 -2.413 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.575 -1.489 4.223 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.653 -1.750 3.008 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.973 -1.292 4.749 1.00 0.00 H new ATOM 160 N GLU A 106 5.821 -5.273 -2.072 1.00 0.00 N ATOM 161 CA GLU A 106 5.521 -5.683 -3.439 1.00 0.00 C ATOM 162 C GLU A 106 4.162 -5.148 -3.881 1.00 0.00 C ATOM 163 O GLU A 106 3.212 -5.110 -3.098 1.00 0.00 O ATOM 164 CB GLU A 106 5.543 -7.208 -3.554 1.00 0.00 C ATOM 165 CG GLU A 106 5.716 -7.709 -4.979 1.00 0.00 C ATOM 166 CD GLU A 106 6.004 -9.196 -5.043 1.00 0.00 C ATOM 167 OE1 GLU A 106 6.628 -9.721 -4.097 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.606 -9.835 -6.040 1.00 0.00 O ATOM 0 H GLU A 106 5.122 -5.553 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 106 6.287 -5.266 -4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.354 -7.599 -2.940 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.614 -7.608 -3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.812 -7.493 -5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.531 -7.164 -5.455 1.00 0.00 H new ATOM 175 N CYS A 107 4.076 -4.735 -5.141 1.00 0.00 N ATOM 176 CA CYS A 107 2.835 -4.201 -5.689 1.00 0.00 C ATOM 177 C CYS A 107 1.959 -5.321 -6.243 1.00 0.00 C ATOM 178 O CYS A 107 1.844 -5.493 -7.457 1.00 0.00 O ATOM 179 CB CYS A 107 3.136 -3.183 -6.790 1.00 0.00 C ATOM 180 SG CYS A 107 1.704 -2.167 -7.275 1.00 0.00 S ATOM 0 H CYS A 107 4.852 -4.760 -5.802 1.00 0.00 H new ATOM 0 HA CYS A 107 2.294 -3.705 -4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.937 -2.525 -6.453 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.506 -3.712 -7.668 1.00 0.00 H new ATOM 0 HG CYS A 107 1.663 -1.096 -6.540 1.00 0.00 H new ATOM 185 N THR A 108 1.342 -6.082 -5.344 1.00 0.00 N ATOM 186 CA THR A 108 0.477 -7.185 -5.741 1.00 0.00 C ATOM 187 C THR A 108 -0.319 -6.837 -6.993 1.00 0.00 C ATOM 188 O THR A 108 -0.616 -7.706 -7.814 1.00 0.00 O ATOM 189 CB THR A 108 -0.502 -7.566 -4.614 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.388 -8.598 -5.062 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.309 -6.356 -4.167 1.00 0.00 C ATOM 0 H THR A 108 1.426 -5.954 -4.336 1.00 0.00 H new ATOM 0 HA THR A 108 1.126 -8.035 -5.951 1.00 0.00 H new ATOM 0 HB THR A 108 0.078 -7.930 -3.766 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.006 -8.835 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.993 -6.649 -3.371 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.633 -5.584 -3.799 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.879 -5.967 -5.011 1.00 0.00 H new ATOM 199 N HIS A 109 -0.662 -5.561 -7.135 1.00 0.00 N ATOM 200 CA HIS A 109 -1.424 -5.097 -8.290 1.00 0.00 C ATOM 201 C HIS A 109 -0.818 -5.625 -9.587 1.00 0.00 C ATOM 202 O HIS A 109 -1.481 -6.324 -10.354 1.00 0.00 O ATOM 203 CB HIS A 109 -1.468 -3.569 -8.318 1.00 0.00 C ATOM 204 CG HIS A 109 -2.209 -2.970 -7.163 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.559 -3.160 -6.955 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.781 -2.181 -6.150 1.00 0.00 C ATOM 207 CE1 HIS A 109 -3.930 -2.513 -5.865 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.869 -1.911 -5.357 1.00 0.00 N ATOM 0 H HIS A 109 -0.425 -4.829 -6.465 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.441 -5.480 -8.202 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.448 -3.184 -8.323 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.936 -3.244 -9.247 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.772 -1.829 -5.994 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -4.930 -2.481 -5.458 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.860 -1.339 -4.513 1.00 0.00 H new ATOM 216 N CYS A 110 0.444 -5.285 -9.826 1.00 0.00 N ATOM 217 CA CYS A 110 1.139 -5.723 -11.030 1.00 0.00 C ATOM 218 C CYS A 110 2.294 -6.658 -10.682 1.00 0.00 C ATOM 219 O CYS A 110 2.512 -7.668 -11.350 1.00 0.00 O ATOM 220 CB CYS A 110 1.663 -4.515 -11.810 1.00 0.00 C ATOM 221 SG CYS A 110 2.796 -3.451 -10.859 1.00 0.00 S ATOM 0 H CYS A 110 1.006 -4.707 -9.201 1.00 0.00 H new ATOM 0 HA CYS A 110 0.428 -6.268 -11.652 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.177 -4.868 -12.704 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.816 -3.917 -12.145 1.00 0.00 H new ATOM 0 HG CYS A 110 2.249 -3.143 -9.721 1.00 0.00 H new ATOM 226 N GLY A 111 3.032 -6.313 -9.631 1.00 0.00 N ATOM 227 CA GLY A 111 4.155 -7.130 -9.212 1.00 0.00 C ATOM 228 C GLY A 111 5.420 -6.320 -9.014 1.00 0.00 C ATOM 229 O GLY A 111 6.512 -6.877 -8.896 1.00 0.00 O ATOM 0 H GLY A 111 2.872 -5.482 -9.062 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.903 -7.638 -8.281 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.336 -7.904 -9.958 1.00 0.00 H new ATOM 233 N LYS A 112 5.276 -4.999 -8.978 1.00 0.00 N ATOM 234 CA LYS A 112 6.415 -4.109 -8.793 1.00 0.00 C ATOM 235 C LYS A 112 6.903 -4.143 -7.348 1.00 0.00 C ATOM 236 O LYS A 112 6.174 -3.774 -6.428 1.00 0.00 O ATOM 237 CB LYS A 112 6.039 -2.677 -9.182 1.00 0.00 C ATOM 238 CG LYS A 112 7.234 -1.808 -9.533 1.00 0.00 C ATOM 239 CD LYS A 112 7.686 -2.035 -10.965 1.00 0.00 C ATOM 240 CE LYS A 112 8.732 -1.014 -11.388 1.00 0.00 C ATOM 241 NZ LYS A 112 9.542 -1.494 -12.541 1.00 0.00 N ATOM 0 H LYS A 112 4.380 -4.521 -9.075 1.00 0.00 H new ATOM 0 HA LYS A 112 7.222 -4.454 -9.439 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.360 -2.707 -10.034 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.495 -2.216 -8.357 1.00 0.00 H new ATOM 0 HG2 LYS A 112 6.975 -0.758 -9.394 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.056 -2.026 -8.852 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.096 -3.040 -11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.827 -1.975 -11.633 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.239 -0.079 -11.655 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.390 -0.799 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.243 -0.770 -12.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.032 -2.373 -12.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.917 -1.675 -13.353 1.00 0.00 H new ATOM 255 N SER A 113 8.142 -4.586 -7.157 1.00 0.00 N ATOM 256 CA SER A 113 8.726 -4.670 -5.823 1.00 0.00 C ATOM 257 C SER A 113 9.525 -3.411 -5.500 1.00 0.00 C ATOM 258 O SER A 113 9.938 -2.676 -6.397 1.00 0.00 O ATOM 259 CB SER A 113 9.627 -5.901 -5.715 1.00 0.00 C ATOM 260 OG SER A 113 10.863 -5.689 -6.376 1.00 0.00 O ATOM 0 H SER A 113 8.760 -4.892 -7.908 1.00 0.00 H new ATOM 0 HA SER A 113 7.913 -4.759 -5.102 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.808 -6.132 -4.665 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.122 -6.764 -6.149 1.00 0.00 H new ATOM 0 HG SER A 113 11.421 -6.490 -6.291 1.00 0.00 H new ATOM 266 N PHE A 114 9.738 -3.168 -4.211 1.00 0.00 N ATOM 267 CA PHE A 114 10.486 -1.997 -3.767 1.00 0.00 C ATOM 268 C PHE A 114 11.244 -2.293 -2.477 1.00 0.00 C ATOM 269 O PHE A 114 11.019 -3.319 -1.833 1.00 0.00 O ATOM 270 CB PHE A 114 9.541 -0.812 -3.556 1.00 0.00 C ATOM 271 CG PHE A 114 8.838 -0.376 -4.809 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.682 -1.015 -5.229 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.331 0.674 -5.568 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.033 -0.616 -6.382 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.686 1.077 -6.722 1.00 0.00 C ATOM 276 CZ PHE A 114 7.535 0.432 -7.129 1.00 0.00 C ATOM 0 H PHE A 114 9.403 -3.766 -3.456 1.00 0.00 H new ATOM 0 HA PHE A 114 11.209 -1.743 -4.542 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.797 -1.080 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.108 0.028 -3.156 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.284 -1.834 -4.649 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.230 1.183 -5.254 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.134 -1.123 -6.699 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.082 1.896 -7.305 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.028 0.746 -8.029 1.00 0.00 H new ATOM 286 N ARG A 115 12.144 -1.389 -2.105 1.00 0.00 N ATOM 287 CA ARG A 115 12.937 -1.553 -0.893 1.00 0.00 C ATOM 288 C ARG A 115 12.167 -1.067 0.331 1.00 0.00 C ATOM 289 O ARG A 115 12.092 -1.761 1.345 1.00 0.00 O ATOM 290 CB ARG A 115 14.258 -0.790 -1.015 1.00 0.00 C ATOM 291 CG ARG A 115 15.337 -1.555 -1.763 1.00 0.00 C ATOM 292 CD ARG A 115 16.285 -0.614 -2.489 1.00 0.00 C ATOM 293 NE ARG A 115 17.299 -0.061 -1.594 1.00 0.00 N ATOM 294 CZ ARG A 115 18.002 1.033 -1.866 1.00 0.00 C ATOM 295 NH1 ARG A 115 17.802 1.688 -3.002 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.906 1.474 -1.001 1.00 0.00 N ATOM 0 H ARG A 115 12.342 -0.535 -2.626 1.00 0.00 H new ATOM 0 HA ARG A 115 13.149 -2.615 -0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.076 0.156 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.622 -0.549 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.900 -2.171 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 115 14.874 -2.232 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.773 -1.149 -3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 115 15.715 0.200 -2.938 1.00 0.00 H new ATOM 0 HE ARG A 115 17.477 -0.541 -0.712 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.107 1.352 -3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 115 18.343 2.528 -3.209 1.00 0.00 H new ATOM 0 HH21 ARG A 115 19.062 0.973 -0.126 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.445 2.314 -1.211 1.00 0.00 H new ATOM 310 N ALA A 116 11.597 0.129 0.228 1.00 0.00 N ATOM 311 CA ALA A 116 10.832 0.707 1.326 1.00 0.00 C ATOM 312 C ALA A 116 9.358 0.837 0.959 1.00 0.00 C ATOM 313 O ALA A 116 8.973 0.626 -0.192 1.00 0.00 O ATOM 314 CB ALA A 116 11.403 2.064 1.711 1.00 0.00 C ATOM 0 H ALA A 116 11.650 0.716 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 116 10.909 0.036 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.822 2.484 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.441 1.947 2.024 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.356 2.735 0.853 1.00 0.00 H new ATOM 320 N LYS A 117 8.536 1.185 1.943 1.00 0.00 N ATOM 321 CA LYS A 117 7.103 1.344 1.724 1.00 0.00 C ATOM 322 C LYS A 117 6.822 2.522 0.797 1.00 0.00 C ATOM 323 O LYS A 117 6.233 2.357 -0.271 1.00 0.00 O ATOM 324 CB LYS A 117 6.382 1.547 3.058 1.00 0.00 C ATOM 325 CG LYS A 117 4.868 1.541 2.939 1.00 0.00 C ATOM 326 CD LYS A 117 4.301 0.141 3.104 1.00 0.00 C ATOM 327 CE LYS A 117 2.805 0.110 2.831 1.00 0.00 C ATOM 328 NZ LYS A 117 2.509 -0.048 1.380 1.00 0.00 N ATOM 0 H LYS A 117 8.838 1.363 2.901 1.00 0.00 H new ATOM 0 HA LYS A 117 6.730 0.436 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.687 0.761 3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.700 2.495 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.440 2.199 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.577 1.940 1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.810 -0.542 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.495 -0.214 4.116 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.352 -0.712 3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.350 1.031 3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.479 -0.065 1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.920 0.749 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.921 -0.939 1.037 1.00 0.00 H new ATOM 342 N GLY A 118 7.248 3.711 1.212 1.00 0.00 N ATOM 343 CA GLY A 118 7.033 4.899 0.406 1.00 0.00 C ATOM 344 C GLY A 118 7.311 4.659 -1.064 1.00 0.00 C ATOM 345 O GLY A 118 6.463 4.929 -1.914 1.00 0.00 O ATOM 0 H GLY A 118 7.738 3.873 2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.003 5.236 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.676 5.701 0.768 1.00 0.00 H new ATOM 349 N ASN A 119 8.502 4.153 -1.366 1.00 0.00 N ATOM 350 CA ASN A 119 8.890 3.879 -2.745 1.00 0.00 C ATOM 351 C ASN A 119 7.763 3.178 -3.498 1.00 0.00 C ATOM 352 O ASN A 119 7.374 3.600 -4.587 1.00 0.00 O ATOM 353 CB ASN A 119 10.155 3.019 -2.780 1.00 0.00 C ATOM 354 CG ASN A 119 11.422 3.852 -2.751 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.406 5.012 -2.340 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.527 3.262 -3.190 1.00 0.00 N ATOM 0 H ASN A 119 9.216 3.924 -0.674 1.00 0.00 H new ATOM 0 HA ASN A 119 9.093 4.831 -3.235 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.152 2.338 -1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.148 2.404 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 119 13.410 3.773 -3.196 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.493 2.298 -3.522 1.00 0.00 H new ATOM 363 N LEU A 120 7.244 2.106 -2.910 1.00 0.00 N ATOM 364 CA LEU A 120 6.161 1.346 -3.524 1.00 0.00 C ATOM 365 C LEU A 120 4.873 2.163 -3.559 1.00 0.00 C ATOM 366 O LEU A 120 4.214 2.259 -4.594 1.00 0.00 O ATOM 367 CB LEU A 120 5.930 0.041 -2.760 1.00 0.00 C ATOM 368 CG LEU A 120 4.566 -0.621 -2.960 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.313 -0.887 -4.435 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.478 -1.913 -2.160 1.00 0.00 C ATOM 0 H LEU A 120 7.556 1.743 -2.009 1.00 0.00 H new ATOM 0 HA LEU A 120 6.450 1.114 -4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.703 -0.670 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.064 0.237 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 120 3.796 0.060 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.338 -1.358 -4.558 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.332 0.055 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.087 -1.549 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.501 -2.371 -2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.257 -2.600 -2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.613 -1.695 -1.101 1.00 0.00 H new ATOM 382 N VAL A 121 4.522 2.753 -2.421 1.00 0.00 N ATOM 383 CA VAL A 121 3.315 3.565 -2.321 1.00 0.00 C ATOM 384 C VAL A 121 3.215 4.545 -3.485 1.00 0.00 C ATOM 385 O VAL A 121 2.170 4.662 -4.126 1.00 0.00 O ATOM 386 CB VAL A 121 3.275 4.351 -0.997 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.064 5.271 -0.959 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.268 3.398 0.188 1.00 0.00 C ATOM 0 H VAL A 121 5.057 2.684 -1.555 1.00 0.00 H new ATOM 0 HA VAL A 121 2.468 2.879 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 121 4.172 4.967 -0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.052 5.818 -0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.117 5.977 -1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.154 4.678 -1.046 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.240 3.970 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.390 2.754 0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.169 2.785 0.167 1.00 0.00 H new ATOM 398 N THR A 122 4.310 5.249 -3.754 1.00 0.00 N ATOM 399 CA THR A 122 4.347 6.221 -4.840 1.00 0.00 C ATOM 400 C THR A 122 4.068 5.555 -6.183 1.00 0.00 C ATOM 401 O THR A 122 3.487 6.165 -7.081 1.00 0.00 O ATOM 402 CB THR A 122 5.709 6.937 -4.908 1.00 0.00 C ATOM 403 OG1 THR A 122 5.793 7.929 -3.879 1.00 0.00 O ATOM 404 CG2 THR A 122 5.909 7.590 -6.267 1.00 0.00 C ATOM 0 H THR A 122 5.184 5.164 -3.234 1.00 0.00 H new ATOM 0 HA THR A 122 3.569 6.956 -4.633 1.00 0.00 H new ATOM 0 HB THR A 122 6.493 6.194 -4.760 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.663 8.378 -3.928 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.877 8.090 -6.292 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.874 6.828 -7.046 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.119 8.321 -6.439 1.00 0.00 H new ATOM 412 N HIS A 123 4.485 4.299 -6.314 1.00 0.00 N ATOM 413 CA HIS A 123 4.278 3.550 -7.548 1.00 0.00 C ATOM 414 C HIS A 123 2.806 3.192 -7.726 1.00 0.00 C ATOM 415 O HIS A 123 2.239 3.379 -8.802 1.00 0.00 O ATOM 416 CB HIS A 123 5.127 2.278 -7.545 1.00 0.00 C ATOM 417 CG HIS A 123 4.611 1.211 -8.461 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.968 1.122 -9.789 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.761 0.183 -8.231 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.358 0.087 -10.339 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.620 -0.500 -9.414 1.00 0.00 N ATOM 0 H HIS A 123 4.968 3.779 -5.581 1.00 0.00 H new ATOM 0 HA HIS A 123 4.584 4.181 -8.383 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.147 2.531 -7.834 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.172 1.883 -6.530 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.283 -0.056 -7.292 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.448 -0.226 -11.369 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.039 -1.327 -9.555 1.00 0.00 H new ATOM 429 N GLN A 124 2.194 2.676 -6.665 1.00 0.00 N ATOM 430 CA GLN A 124 0.789 2.291 -6.706 1.00 0.00 C ATOM 431 C GLN A 124 -0.072 3.430 -7.244 1.00 0.00 C ATOM 432 O GLN A 124 -1.080 3.197 -7.912 1.00 0.00 O ATOM 433 CB GLN A 124 0.307 1.888 -5.311 1.00 0.00 C ATOM 434 CG GLN A 124 1.354 1.142 -4.499 1.00 0.00 C ATOM 435 CD GLN A 124 0.742 0.250 -3.438 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.133 0.730 -2.482 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.901 -1.059 -3.601 1.00 0.00 N ATOM 0 H GLN A 124 2.649 2.515 -5.767 1.00 0.00 H new ATOM 0 HA GLN A 124 0.692 1.437 -7.377 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.007 2.783 -4.767 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.580 1.262 -5.409 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.965 0.537 -5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.020 1.862 -4.023 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.413 -1.414 -4.409 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.511 -1.709 -2.919 1.00 0.00 H new ATOM 446 N ARG A 125 0.332 4.661 -6.949 1.00 0.00 N ATOM 447 CA ARG A 125 -0.403 5.836 -7.401 1.00 0.00 C ATOM 448 C ARG A 125 -0.647 5.778 -8.907 1.00 0.00 C ATOM 449 O ARG A 125 -1.550 6.436 -9.424 1.00 0.00 O ATOM 450 CB ARG A 125 0.364 7.111 -7.047 1.00 0.00 C ATOM 451 CG ARG A 125 0.662 7.251 -5.564 1.00 0.00 C ATOM 452 CD ARG A 125 1.421 8.534 -5.266 1.00 0.00 C ATOM 453 NE ARG A 125 0.601 9.721 -5.495 1.00 0.00 N ATOM 454 CZ ARG A 125 -0.250 10.210 -4.600 1.00 0.00 C ATOM 455 NH1 ARG A 125 -0.391 9.618 -3.422 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.961 11.294 -4.883 1.00 0.00 N ATOM 0 H ARG A 125 1.165 4.871 -6.399 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.368 5.848 -6.894 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.303 7.125 -7.600 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.213 7.975 -7.376 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.272 7.241 -5.002 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.246 6.395 -5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.760 8.522 -4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.312 8.582 -5.893 1.00 0.00 H new ATOM 0 HE ARG A 125 0.687 10.201 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 125 0.155 8.785 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -1.045 9.996 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.854 11.752 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.614 11.669 -4.195 1.00 0.00 H new ATOM 470 N ILE A 126 0.163 4.987 -9.602 1.00 0.00 N ATOM 471 CA ILE A 126 0.034 4.842 -11.047 1.00 0.00 C ATOM 472 C ILE A 126 -1.191 4.010 -11.409 1.00 0.00 C ATOM 473 O ILE A 126 -1.803 4.210 -12.459 1.00 0.00 O ATOM 474 CB ILE A 126 1.285 4.188 -11.661 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.243 2.671 -11.464 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.546 4.773 -11.043 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.516 1.972 -11.886 1.00 0.00 C ATOM 0 H ILE A 126 0.916 4.437 -9.188 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.078 5.846 -11.456 1.00 0.00 H new ATOM 0 HB ILE A 126 1.298 4.396 -12.731 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.050 2.454 -10.413 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.408 2.262 -12.032 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.422 4.300 -11.487 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.579 5.846 -11.230 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.542 4.592 -9.968 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.415 0.900 -11.718 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.700 2.158 -12.944 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.352 2.354 -11.300 1.00 0.00 H new ATOM 489 N HIS A 127 -1.546 3.076 -10.532 1.00 0.00 N ATOM 490 CA HIS A 127 -2.700 2.213 -10.758 1.00 0.00 C ATOM 491 C HIS A 127 -4.000 2.961 -10.476 1.00 0.00 C ATOM 492 O HIS A 127 -4.910 2.981 -11.305 1.00 0.00 O ATOM 493 CB HIS A 127 -2.613 0.967 -9.877 1.00 0.00 C ATOM 494 CG HIS A 127 -1.539 0.011 -10.296 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.675 -0.852 -11.364 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.306 -0.216 -9.786 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.572 -1.568 -11.491 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.275 -1.201 -10.546 1.00 0.00 N ATOM 0 H HIS A 127 -1.051 2.898 -9.658 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.696 1.908 -11.805 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.434 1.273 -8.846 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.573 0.452 -9.894 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.138 0.285 -8.939 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.393 -2.325 -12.240 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.209 -1.587 -10.404 1.00 0.00 H new ATOM 506 N THR A 128 -4.081 3.574 -9.299 1.00 0.00 N ATOM 507 CA THR A 128 -5.269 4.321 -8.907 1.00 0.00 C ATOM 508 C THR A 128 -5.890 5.034 -10.102 1.00 0.00 C ATOM 509 O THR A 128 -5.209 5.756 -10.829 1.00 0.00 O ATOM 510 CB THR A 128 -4.946 5.359 -7.815 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.999 6.312 -8.311 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.387 4.681 -6.573 1.00 0.00 C ATOM 0 H THR A 128 -3.337 3.568 -8.601 1.00 0.00 H new ATOM 0 HA THR A 128 -5.980 3.597 -8.510 1.00 0.00 H new ATOM 0 HB THR A 128 -5.870 5.871 -7.546 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.215 5.841 -8.664 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.166 5.433 -5.816 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.121 3.977 -6.182 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.473 4.147 -6.831 1.00 0.00 H new