USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 12 CYS SG : rot -120:sc= 0.374 USER MOD Set 1.2: A 15 CYS SG : rot -48:sc= -1.97 USER MOD Set 1.3: A 19 TYR OH : rot -128:sc= 0.714 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.596 K(o=-0.076,f=-5.5) USER MOD Set 1.5: A 33 HIS : no HD1:sc= 0.208 K(o=-0.076,f=-5.4!) USER MOD Single : A 10 GLN : amide:sc= -0.22 K(o=-0.22,f=-2.7!) USER MOD Single : A 11 HIS : no HE2:sc= -0.0924 X(o=-0.092,f=-0.59) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0.601 (180deg=0.479) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -5.1! C(o=-5.1!,f=-7.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -168:sc= 0 (180deg=-0.163) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -5.609 -7.685 -6.240 1.00 0.00 N ATOM 108 CA GLN A 10 -4.718 -6.619 -6.682 1.00 0.00 C ATOM 109 C GLN A 10 -3.514 -6.495 -5.753 1.00 0.00 C ATOM 110 O GLN A 10 -3.650 -6.111 -4.591 1.00 0.00 O ATOM 111 CB GLN A 10 -5.470 -5.288 -6.741 1.00 0.00 C ATOM 112 CG GLN A 10 -6.787 -5.367 -7.495 1.00 0.00 C ATOM 113 CD GLN A 10 -6.596 -5.452 -8.997 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.869 -6.313 -9.493 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.249 -4.558 -9.729 1.00 0.00 N ATOM 0 HA GLN A 10 -4.360 -6.871 -7.680 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.663 -4.944 -5.725 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.833 -4.541 -7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.345 -6.239 -7.154 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.390 -4.490 -7.258 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.841 -3.862 -9.276 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.159 -4.567 -10.745 1.00 0.00 H new ATOM 124 N HIS A 11 -2.336 -6.825 -6.273 1.00 0.00 N ATOM 125 CA HIS A 11 -1.107 -6.750 -5.490 1.00 0.00 C ATOM 126 C HIS A 11 -0.229 -5.597 -5.965 1.00 0.00 C ATOM 127 O HIS A 11 0.014 -5.440 -7.162 1.00 0.00 O ATOM 128 CB HIS A 11 -0.336 -8.067 -5.586 1.00 0.00 C ATOM 129 CG HIS A 11 0.222 -8.336 -6.950 1.00 0.00 C ATOM 130 ND1 HIS A 11 1.506 -7.996 -7.318 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.338 -8.919 -8.036 1.00 0.00 C ATOM 132 CE1 HIS A 11 1.712 -8.355 -8.573 1.00 0.00 C ATOM 133 NE2 HIS A 11 0.608 -8.918 -9.031 1.00 0.00 N ATOM 0 H HIS A 11 -2.206 -7.147 -7.232 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.378 -6.571 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.481 -8.054 -4.864 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.997 -8.887 -5.305 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.190 -7.539 -6.716 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.342 -9.312 -8.106 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.627 -8.213 -9.129 1.00 0.00 H new ATOM 141 N CYS A 12 0.243 -4.791 -5.019 1.00 0.00 N ATOM 142 CA CYS A 12 1.093 -3.651 -5.340 1.00 0.00 C ATOM 143 C CYS A 12 2.200 -4.054 -6.310 1.00 0.00 C ATOM 144 O CYS A 12 2.369 -5.233 -6.621 1.00 0.00 O ATOM 145 CB CYS A 12 1.705 -3.069 -4.064 1.00 0.00 C ATOM 146 SG CYS A 12 2.122 -1.300 -4.179 1.00 0.00 S ATOM 0 H CYS A 12 0.051 -4.907 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 12 0.474 -2.891 -5.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.006 -3.214 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.608 -3.629 -3.819 1.00 0.00 H new ATOM 0 HG CYS A 12 3.396 -1.141 -3.978 1.00 0.00 H new ATOM 151 N ARG A 13 2.952 -3.066 -6.784 1.00 0.00 N ATOM 152 CA ARG A 13 4.043 -3.316 -7.719 1.00 0.00 C ATOM 153 C ARG A 13 5.396 -3.161 -7.031 1.00 0.00 C ATOM 154 O ARG A 13 6.305 -3.966 -7.237 1.00 0.00 O ATOM 155 CB ARG A 13 3.951 -2.360 -8.910 1.00 0.00 C ATOM 156 CG ARG A 13 4.861 -2.740 -10.067 1.00 0.00 C ATOM 157 CD ARG A 13 6.230 -2.092 -9.935 1.00 0.00 C ATOM 158 NE ARG A 13 7.041 -2.277 -11.136 1.00 0.00 N ATOM 159 CZ ARG A 13 8.356 -2.092 -11.170 1.00 0.00 C ATOM 160 NH1 ARG A 13 9.005 -1.720 -10.075 1.00 0.00 N ATOM 161 NH2 ARG A 13 9.024 -2.281 -12.301 1.00 0.00 N ATOM 0 H ARG A 13 2.826 -2.085 -6.536 1.00 0.00 H new ATOM 0 HA ARG A 13 3.953 -4.342 -8.077 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.920 -2.331 -9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.202 -1.353 -8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.972 -3.824 -10.103 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.402 -2.435 -11.008 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.109 -1.026 -9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.751 -2.517 -9.077 1.00 0.00 H new ATOM 0 HE ARG A 13 6.572 -2.564 -11.995 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.494 -1.575 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.015 -1.579 -10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.528 -2.568 -13.145 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.034 -2.139 -12.327 1.00 0.00 H new ATOM 175 N PHE A 14 5.522 -2.121 -6.213 1.00 0.00 N ATOM 176 CA PHE A 14 6.764 -1.859 -5.496 1.00 0.00 C ATOM 177 C PHE A 14 6.927 -2.821 -4.322 1.00 0.00 C ATOM 178 O PHE A 14 7.822 -3.666 -4.317 1.00 0.00 O ATOM 179 CB PHE A 14 6.793 -0.414 -4.994 1.00 0.00 C ATOM 180 CG PHE A 14 6.446 0.595 -6.051 1.00 0.00 C ATOM 181 CD1 PHE A 14 5.124 0.904 -6.325 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.443 1.233 -6.771 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.801 1.832 -7.297 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.126 2.163 -7.744 1.00 0.00 C ATOM 185 CZ PHE A 14 5.804 2.462 -8.008 1.00 0.00 C ATOM 0 H PHE A 14 4.779 -1.446 -6.030 1.00 0.00 H new ATOM 0 HA PHE A 14 7.593 -2.013 -6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.095 -0.312 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.787 -0.193 -4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.336 0.414 -5.772 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.479 1.002 -6.570 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.766 2.064 -7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.912 2.655 -8.297 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.555 3.187 -8.769 1.00 0.00 H new ATOM 195 N CYS A 15 6.056 -2.684 -3.328 1.00 0.00 N ATOM 196 CA CYS A 15 6.103 -3.539 -2.147 1.00 0.00 C ATOM 197 C CYS A 15 5.365 -4.851 -2.396 1.00 0.00 C ATOM 198 O CYS A 15 5.314 -5.722 -1.528 1.00 0.00 O ATOM 199 CB CYS A 15 5.490 -2.817 -0.945 1.00 0.00 C ATOM 200 SG CYS A 15 3.675 -2.673 -1.010 1.00 0.00 S ATOM 0 H CYS A 15 5.309 -1.989 -3.316 1.00 0.00 H new ATOM 0 HA CYS A 15 7.148 -3.765 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.769 -3.348 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.921 -1.818 -0.876 1.00 0.00 H new ATOM 0 HG CYS A 15 3.315 -2.246 -2.184 1.00 0.00 H new ATOM 205 N LYS A 16 4.794 -4.985 -3.588 1.00 0.00 N ATOM 206 CA LYS A 16 4.060 -6.191 -3.954 1.00 0.00 C ATOM 207 C LYS A 16 3.287 -6.741 -2.760 1.00 0.00 C ATOM 208 O LYS A 16 3.373 -7.928 -2.445 1.00 0.00 O ATOM 209 CB LYS A 16 5.021 -7.255 -4.488 1.00 0.00 C ATOM 210 CG LYS A 16 5.452 -7.020 -5.925 1.00 0.00 C ATOM 211 CD LYS A 16 6.840 -7.580 -6.189 1.00 0.00 C ATOM 212 CE LYS A 16 7.124 -7.684 -7.680 1.00 0.00 C ATOM 213 NZ LYS A 16 7.729 -6.434 -8.218 1.00 0.00 N ATOM 0 H LYS A 16 4.825 -4.273 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 16 3.347 -5.929 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.906 -7.285 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.544 -8.232 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.736 -7.486 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.443 -5.951 -6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.587 -6.941 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.930 -8.565 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.797 -8.522 -7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.197 -7.897 -8.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.690 -6.449 -9.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.200 -5.612 -7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.720 -6.368 -7.910 1.00 0.00 H new ATOM 227 N LYS A 17 2.531 -5.871 -2.099 1.00 0.00 N ATOM 228 CA LYS A 17 1.740 -6.270 -0.941 1.00 0.00 C ATOM 229 C LYS A 17 0.352 -6.739 -1.365 1.00 0.00 C ATOM 230 O LYS A 17 -0.010 -6.660 -2.539 1.00 0.00 O ATOM 231 CB LYS A 17 1.617 -5.105 0.044 1.00 0.00 C ATOM 232 CG LYS A 17 2.745 -5.045 1.060 1.00 0.00 C ATOM 233 CD LYS A 17 2.459 -4.028 2.152 1.00 0.00 C ATOM 234 CE LYS A 17 1.666 -4.644 3.294 1.00 0.00 C ATOM 235 NZ LYS A 17 2.556 -5.227 4.336 1.00 0.00 N ATOM 0 H LYS A 17 2.449 -4.885 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 17 2.251 -7.100 -0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.592 -4.169 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.667 -5.186 0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.886 -6.029 1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.676 -4.787 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.399 -3.629 2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.903 -3.189 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.028 -3.884 3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.008 -5.420 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.978 -5.637 5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.147 -5.970 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.166 -4.482 4.728 1.00 0.00 H new ATOM 249 N LYS A 18 -0.423 -7.226 -0.402 1.00 0.00 N ATOM 250 CA LYS A 18 -1.773 -7.706 -0.674 1.00 0.00 C ATOM 251 C LYS A 18 -2.815 -6.726 -0.146 1.00 0.00 C ATOM 252 O LYS A 18 -2.724 -6.261 0.991 1.00 0.00 O ATOM 253 CB LYS A 18 -1.984 -9.083 -0.040 1.00 0.00 C ATOM 254 CG LYS A 18 -1.343 -10.217 -0.821 1.00 0.00 C ATOM 255 CD LYS A 18 -2.223 -10.666 -1.976 1.00 0.00 C ATOM 256 CE LYS A 18 -1.719 -11.963 -2.589 1.00 0.00 C ATOM 257 NZ LYS A 18 -0.644 -11.722 -3.591 1.00 0.00 N ATOM 0 H LYS A 18 -0.139 -7.299 0.575 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.892 -7.788 -1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.577 -9.074 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.054 -9.273 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.375 -9.894 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.158 -11.060 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.246 -10.802 -1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.249 -9.888 -2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.341 -12.614 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.548 -12.486 -3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.327 -12.631 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.011 -11.121 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.158 -11.246 -3.132 1.00 0.00 H new ATOM 271 N TYR A 19 -3.805 -6.417 -0.977 1.00 0.00 N ATOM 272 CA TYR A 19 -4.864 -5.491 -0.593 1.00 0.00 C ATOM 273 C TYR A 19 -6.225 -5.996 -1.063 1.00 0.00 C ATOM 274 O TYR A 19 -6.497 -6.056 -2.262 1.00 0.00 O ATOM 275 CB TYR A 19 -4.593 -4.104 -1.177 1.00 0.00 C ATOM 276 CG TYR A 19 -3.721 -3.237 -0.297 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.273 -2.467 0.720 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.345 -3.186 -0.483 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.481 -1.673 1.526 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.544 -2.396 0.320 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.117 -1.641 1.322 1.00 0.00 C ATOM 282 OH TYR A 19 -1.323 -0.852 2.122 1.00 0.00 O ATOM 0 H TYR A 19 -3.896 -6.794 -1.920 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.877 -5.424 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.115 -4.216 -2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.543 -3.597 -1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.340 -2.490 0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.894 -3.774 -1.269 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.927 -1.081 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.476 -2.370 0.164 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.756 -0.283 1.561 1.00 0.00 H new ATOM 292 N SER A 20 -7.076 -6.357 -0.109 1.00 0.00 N ATOM 293 CA SER A 20 -8.409 -6.860 -0.423 1.00 0.00 C ATOM 294 C SER A 20 -8.999 -6.123 -1.622 1.00 0.00 C ATOM 295 O SER A 20 -9.250 -6.719 -2.669 1.00 0.00 O ATOM 296 CB SER A 20 -9.332 -6.711 0.787 1.00 0.00 C ATOM 297 OG SER A 20 -10.573 -7.358 0.565 1.00 0.00 O ATOM 0 H SER A 20 -6.867 -6.311 0.888 1.00 0.00 H new ATOM 0 HA SER A 20 -8.322 -7.917 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.851 -7.133 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.501 -5.654 0.991 1.00 0.00 H new ATOM 0 HG SER A 20 -11.144 -7.250 1.354 1.00 0.00 H new ATOM 303 N ASP A 21 -9.217 -4.822 -1.459 1.00 0.00 N ATOM 304 CA ASP A 21 -9.776 -4.002 -2.526 1.00 0.00 C ATOM 305 C ASP A 21 -8.679 -3.225 -3.247 1.00 0.00 C ATOM 306 O ASP A 21 -7.526 -3.214 -2.815 1.00 0.00 O ATOM 307 CB ASP A 21 -10.817 -3.033 -1.962 1.00 0.00 C ATOM 308 CG ASP A 21 -11.547 -2.270 -3.050 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.131 -2.921 -3.941 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.535 -1.022 -3.010 1.00 0.00 O ATOM 0 H ASP A 21 -9.015 -4.314 -0.598 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.259 -4.665 -3.244 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.540 -3.588 -1.364 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.326 -2.326 -1.293 1.00 0.00 H new ATOM 315 N VAL A 22 -9.045 -2.577 -4.348 1.00 0.00 N ATOM 316 CA VAL A 22 -8.091 -1.797 -5.129 1.00 0.00 C ATOM 317 C VAL A 22 -8.136 -0.324 -4.739 1.00 0.00 C ATOM 318 O VAL A 22 -7.122 0.373 -4.785 1.00 0.00 O ATOM 319 CB VAL A 22 -8.365 -1.926 -6.639 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.451 -0.952 -7.070 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.088 -1.698 -7.433 1.00 0.00 C ATOM 0 H VAL A 22 -9.995 -2.576 -4.720 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.101 -2.197 -4.911 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.716 -2.938 -6.842 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.631 -1.058 -8.140 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.370 -1.167 -6.525 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.132 0.068 -6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.300 -1.793 -8.498 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.705 -0.699 -7.227 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.343 -2.439 -7.144 1.00 0.00 H new ATOM 331 N LYS A 23 -9.318 0.145 -4.354 1.00 0.00 N ATOM 332 CA LYS A 23 -9.497 1.535 -3.953 1.00 0.00 C ATOM 333 C LYS A 23 -8.440 1.948 -2.934 1.00 0.00 C ATOM 334 O LYS A 23 -7.922 3.063 -2.979 1.00 0.00 O ATOM 335 CB LYS A 23 -10.895 1.743 -3.367 1.00 0.00 C ATOM 336 CG LYS A 23 -12.016 1.436 -4.344 1.00 0.00 C ATOM 337 CD LYS A 23 -12.162 2.533 -5.387 1.00 0.00 C ATOM 338 CE LYS A 23 -13.443 2.369 -6.191 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.354 1.235 -7.152 1.00 0.00 N ATOM 0 H LYS A 23 -10.167 -0.418 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.385 2.160 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.008 1.111 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.989 2.776 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.818 0.485 -4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.954 1.323 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.161 3.506 -4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.304 2.514 -6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.279 2.204 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.651 3.290 -6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.246 1.157 -7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.572 1.404 -7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.181 0.351 -6.631 1.00 0.00 H new ATOM 353 N ASN A 24 -8.123 1.040 -2.016 1.00 0.00 N ATOM 354 CA ASN A 24 -7.127 1.310 -0.986 1.00 0.00 C ATOM 355 C ASN A 24 -5.717 1.266 -1.567 1.00 0.00 C ATOM 356 O ASN A 24 -4.830 2.000 -1.129 1.00 0.00 O ATOM 357 CB ASN A 24 -7.252 0.295 0.153 1.00 0.00 C ATOM 358 CG ASN A 24 -7.474 -1.117 -0.353 1.00 0.00 C ATOM 359 OD1 ASN A 24 -6.655 -1.657 -1.098 1.00 0.00 O ATOM 360 ND2 ASN A 24 -8.585 -1.723 0.050 1.00 0.00 N ATOM 0 H ASN A 24 -8.542 0.111 -1.965 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.309 2.311 -0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.348 0.322 0.761 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.081 0.580 0.801 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.788 -2.674 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.236 -1.237 0.668 1.00 0.00 H new ATOM 367 N LEU A 25 -5.518 0.403 -2.557 1.00 0.00 N ATOM 368 CA LEU A 25 -4.216 0.263 -3.200 1.00 0.00 C ATOM 369 C LEU A 25 -3.808 1.561 -3.890 1.00 0.00 C ATOM 370 O LEU A 25 -2.759 2.132 -3.590 1.00 0.00 O ATOM 371 CB LEU A 25 -4.247 -0.880 -4.216 1.00 0.00 C ATOM 372 CG LEU A 25 -3.046 -0.974 -5.157 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.774 -1.256 -4.373 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.275 -2.050 -6.209 1.00 0.00 C ATOM 0 H LEU A 25 -6.242 -0.210 -2.932 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.480 0.035 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.331 -1.821 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.149 -0.779 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.931 -0.016 -5.664 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.930 -1.320 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.601 -0.451 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.878 -2.200 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.410 -2.103 -6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.417 -3.013 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.163 -1.806 -6.792 1.00 0.00 H new ATOM 386 N ILE A 26 -4.645 2.023 -4.814 1.00 0.00 N ATOM 387 CA ILE A 26 -4.373 3.255 -5.543 1.00 0.00 C ATOM 388 C ILE A 26 -3.868 4.348 -4.607 1.00 0.00 C ATOM 389 O ILE A 26 -2.879 5.021 -4.897 1.00 0.00 O ATOM 390 CB ILE A 26 -5.627 3.762 -6.279 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.946 2.860 -7.472 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.429 5.201 -6.733 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.855 1.701 -7.128 1.00 0.00 C ATOM 0 H ILE A 26 -5.517 1.562 -5.075 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.601 3.024 -6.276 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.471 3.732 -5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.414 3.458 -8.254 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.014 2.471 -7.882 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.324 5.545 -7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.246 5.834 -5.865 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.575 5.255 -7.408 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.038 1.105 -8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.381 1.080 -6.368 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.802 2.082 -6.746 1.00 0.00 H new ATOM 405 N LYS A 27 -4.555 4.519 -3.482 1.00 0.00 N ATOM 406 CA LYS A 27 -4.176 5.528 -2.500 1.00 0.00 C ATOM 407 C LYS A 27 -2.886 5.136 -1.787 1.00 0.00 C ATOM 408 O LYS A 27 -2.048 5.986 -1.485 1.00 0.00 O ATOM 409 CB LYS A 27 -5.298 5.721 -1.478 1.00 0.00 C ATOM 410 CG LYS A 27 -5.163 6.994 -0.660 1.00 0.00 C ATOM 411 CD LYS A 27 -6.221 7.071 0.429 1.00 0.00 C ATOM 412 CE LYS A 27 -5.866 8.116 1.476 1.00 0.00 C ATOM 413 NZ LYS A 27 -6.936 8.257 2.502 1.00 0.00 N ATOM 0 H LYS A 27 -5.377 3.972 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.008 6.467 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.255 5.734 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.314 4.865 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.171 7.035 -0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.251 7.860 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.186 7.313 -0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.325 6.097 0.906 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.930 7.840 1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.701 9.077 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.657 8.978 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.823 8.545 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.076 7.347 2.985 1.00 0.00 H new ATOM 427 N HIS A 28 -2.731 3.842 -1.522 1.00 0.00 N ATOM 428 CA HIS A 28 -1.542 3.338 -0.845 1.00 0.00 C ATOM 429 C HIS A 28 -0.283 3.664 -1.644 1.00 0.00 C ATOM 430 O HIS A 28 0.632 4.314 -1.139 1.00 0.00 O ATOM 431 CB HIS A 28 -1.650 1.827 -0.637 1.00 0.00 C ATOM 432 CG HIS A 28 -0.324 1.144 -0.501 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.418 1.166 0.661 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.392 0.416 -1.390 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.534 0.482 0.481 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.543 0.016 -0.755 1.00 0.00 N ATOM 0 H HIS A 28 -3.414 3.124 -1.766 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.472 3.827 0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.242 1.633 0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.190 1.391 -1.478 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.148 1.637 1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.111 0.192 -2.408 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.308 0.330 1.219 1.00 0.00 H new ATOM 444 N ILE A 29 -0.245 3.208 -2.891 1.00 0.00 N ATOM 445 CA ILE A 29 0.901 3.453 -3.759 1.00 0.00 C ATOM 446 C ILE A 29 1.481 4.844 -3.525 1.00 0.00 C ATOM 447 O ILE A 29 2.672 4.993 -3.251 1.00 0.00 O ATOM 448 CB ILE A 29 0.523 3.310 -5.245 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.271 1.841 -5.590 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.618 3.887 -6.128 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.304 1.636 -6.974 1.00 0.00 C ATOM 0 H ILE A 29 -0.994 2.667 -3.323 1.00 0.00 H new ATOM 0 HA ILE A 29 1.651 2.703 -3.510 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.395 3.869 -5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.209 1.291 -5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.412 1.415 -4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.336 3.778 -7.175 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.753 4.943 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.551 3.353 -5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.457 0.571 -7.150 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.258 2.157 -7.053 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.388 2.031 -7.718 1.00 0.00 H new ATOM 463 N ARG A 30 0.630 5.859 -3.632 1.00 0.00 N ATOM 464 CA ARG A 30 1.058 7.238 -3.432 1.00 0.00 C ATOM 465 C ARG A 30 1.337 7.512 -1.957 1.00 0.00 C ATOM 466 O ARG A 30 2.140 8.382 -1.618 1.00 0.00 O ATOM 467 CB ARG A 30 -0.010 8.206 -3.947 1.00 0.00 C ATOM 468 CG ARG A 30 -0.412 7.955 -5.392 1.00 0.00 C ATOM 469 CD ARG A 30 -1.521 8.897 -5.832 1.00 0.00 C ATOM 470 NE ARG A 30 -1.505 9.125 -7.275 1.00 0.00 N ATOM 471 CZ ARG A 30 -0.513 9.740 -7.910 1.00 0.00 C ATOM 472 NH1 ARG A 30 0.537 10.184 -7.234 1.00 0.00 N ATOM 473 NH2 ARG A 30 -0.571 9.910 -9.225 1.00 0.00 N ATOM 0 H ARG A 30 -0.359 5.752 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 30 1.979 7.391 -3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.894 8.129 -3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.361 9.227 -3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.455 8.084 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.744 6.923 -5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.486 8.482 -5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.415 9.850 -5.313 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.298 8.794 -7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.585 10.054 -6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.297 10.656 -7.724 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.377 9.569 -9.748 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.191 10.382 -9.712 1.00 0.00 H new ATOM 487 N ASP A 31 0.670 6.764 -1.085 1.00 0.00 N ATOM 488 CA ASP A 31 0.847 6.925 0.353 1.00 0.00 C ATOM 489 C ASP A 31 2.281 6.606 0.764 1.00 0.00 C ATOM 490 O ASP A 31 2.910 7.365 1.500 1.00 0.00 O ATOM 491 CB ASP A 31 -0.127 6.023 1.113 1.00 0.00 C ATOM 492 CG ASP A 31 -0.494 6.583 2.473 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.306 7.365 3.029 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.581 6.239 2.982 1.00 0.00 O ATOM 0 H ASP A 31 0.002 6.040 -1.349 1.00 0.00 H new ATOM 0 HA ASP A 31 0.639 7.965 0.605 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.033 5.891 0.521 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.318 5.036 1.238 1.00 0.00 H new ATOM 499 N MET A 32 2.791 5.476 0.283 1.00 0.00 N ATOM 500 CA MET A 32 4.152 5.057 0.600 1.00 0.00 C ATOM 501 C MET A 32 5.062 5.202 -0.615 1.00 0.00 C ATOM 502 O MET A 32 6.162 5.747 -0.517 1.00 0.00 O ATOM 503 CB MET A 32 4.160 3.607 1.088 1.00 0.00 C ATOM 504 CG MET A 32 3.558 3.429 2.473 1.00 0.00 C ATOM 505 SD MET A 32 4.484 4.300 3.751 1.00 0.00 S ATOM 506 CE MET A 32 5.951 3.279 3.861 1.00 0.00 C ATOM 0 H MET A 32 2.283 4.835 -0.327 1.00 0.00 H new ATOM 0 HA MET A 32 4.530 5.702 1.393 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.608 2.990 0.379 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.187 3.241 1.097 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.529 3.789 2.466 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.523 2.367 2.716 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.522 3.557 4.747 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.660 2.231 3.930 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.565 3.427 2.973 1.00 0.00 H new ATOM 516 N HIS A 33 4.598 4.710 -1.759 1.00 0.00 N ATOM 517 CA HIS A 33 5.371 4.785 -2.994 1.00 0.00 C ATOM 518 C HIS A 33 4.949 5.991 -3.827 1.00 0.00 C ATOM 519 O HIS A 33 4.516 5.847 -4.970 1.00 0.00 O ATOM 520 CB HIS A 33 5.199 3.502 -3.808 1.00 0.00 C ATOM 521 CG HIS A 33 4.995 2.281 -2.965 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.851 1.917 -1.947 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.024 1.339 -2.992 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.417 0.803 -1.386 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.309 0.431 -2.002 1.00 0.00 N ATOM 0 H HIS A 33 3.690 4.255 -1.857 1.00 0.00 H new ATOM 0 HA HIS A 33 6.422 4.899 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.347 3.618 -4.478 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.079 3.358 -4.434 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.181 1.307 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.888 0.284 -0.564 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.755 -0.396 -1.779 1.00 0.00 H new ATOM 533 N ASP A 34 5.076 7.179 -3.246 1.00 0.00 N ATOM 534 CA ASP A 34 4.708 8.410 -3.935 1.00 0.00 C ATOM 535 C ASP A 34 5.689 8.717 -5.063 1.00 0.00 C ATOM 536 O ASP A 34 6.906 8.630 -4.900 1.00 0.00 O ATOM 537 CB ASP A 34 4.664 9.578 -2.949 1.00 0.00 C ATOM 538 CG ASP A 34 5.039 10.897 -3.596 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.753 11.069 -4.800 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.618 11.757 -2.900 1.00 0.00 O ATOM 0 H ASP A 34 5.431 7.315 -2.300 1.00 0.00 H new ATOM 0 HA ASP A 34 3.717 8.272 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.662 9.656 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.344 9.377 -2.121 1.00 0.00 H new