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 -132:sc= 0.482 USER MOD Set 1.2: A 15 CYS SG : rot -55:sc= -2.78 USER MOD Set 1.3: A 17 LYS NZ :NH3+ -136:sc= 0.00972 (180deg=0) USER MOD Set 1.4: A 19 TYR OH : rot -146:sc= 0.0211 USER MOD Set 1.5: A 28 HIS : no HD1:sc= 0.354 K(o=-7,f=-11) USER MOD Set 1.6: A 33 HIS : no HE2:sc= -5.07! C(o=-7!,f=-11!) USER MOD Single : A 10 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.79) USER MOD Single : A 11 HIS : no HD1:sc= -0.0972 K(o=-0.097,f=-0.66) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0591) 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= 0 X(o=0,f=-0.14) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -124:sc= 0 (180deg=-0.00799) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -6.355 -7.949 -4.754 1.00 0.00 N ATOM 108 CA GLN A 10 -5.329 -7.114 -5.367 1.00 0.00 C ATOM 109 C GLN A 10 -4.053 -7.119 -4.532 1.00 0.00 C ATOM 110 O GLN A 10 -4.102 -7.209 -3.305 1.00 0.00 O ATOM 111 CB GLN A 10 -5.839 -5.681 -5.532 1.00 0.00 C ATOM 112 CG GLN A 10 -6.794 -5.506 -6.702 1.00 0.00 C ATOM 113 CD GLN A 10 -6.285 -6.158 -7.973 1.00 0.00 C ATOM 114 OE1 GLN A 10 -6.565 -7.326 -8.241 1.00 0.00 O ATOM 115 NE2 GLN A 10 -5.532 -5.403 -8.765 1.00 0.00 N ATOM 0 HA GLN A 10 -5.100 -7.526 -6.350 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.342 -5.375 -4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.987 -5.014 -5.666 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.763 -5.932 -6.442 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.952 -4.443 -6.882 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.324 -4.439 -8.504 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.161 -5.787 -9.634 1.00 0.00 H new ATOM 124 N HIS A 11 -2.911 -7.023 -5.206 1.00 0.00 N ATOM 125 CA HIS A 11 -1.620 -7.016 -4.526 1.00 0.00 C ATOM 126 C HIS A 11 -0.748 -5.869 -5.026 1.00 0.00 C ATOM 127 O HIS A 11 -0.677 -5.608 -6.228 1.00 0.00 O ATOM 128 CB HIS A 11 -0.901 -8.349 -4.738 1.00 0.00 C ATOM 129 CG HIS A 11 -0.782 -8.742 -6.178 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.840 -9.229 -6.916 1.00 0.00 N ATOM 131 CD2 HIS A 11 0.280 -8.717 -7.018 1.00 0.00 C ATOM 132 CE1 HIS A 11 -1.435 -9.488 -8.146 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.152 -9.185 -8.234 1.00 0.00 N ATOM 0 H HIS A 11 -2.853 -6.949 -6.222 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.800 -6.874 -3.460 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.097 -8.288 -4.303 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.436 -9.131 -4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.280 -8.390 -6.776 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.048 -9.881 -8.944 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.424 -9.283 -9.070 1.00 0.00 H new ATOM 141 N CYS A 12 -0.087 -5.186 -4.098 1.00 0.00 N ATOM 142 CA CYS A 12 0.779 -4.065 -4.443 1.00 0.00 C ATOM 143 C CYS A 12 1.942 -4.527 -5.317 1.00 0.00 C ATOM 144 O CYS A 12 2.118 -5.722 -5.553 1.00 0.00 O ATOM 145 CB CYS A 12 1.313 -3.396 -3.176 1.00 0.00 C ATOM 146 SG CYS A 12 1.646 -1.615 -3.359 1.00 0.00 S ATOM 0 H CYS A 12 -0.135 -5.390 -3.100 1.00 0.00 H new ATOM 0 HA CYS A 12 0.189 -3.341 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.592 -3.539 -2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.232 -3.897 -2.873 1.00 0.00 H new ATOM 0 HG CYS A 12 2.828 -1.344 -2.890 1.00 0.00 H new ATOM 151 N ARG A 13 2.733 -3.570 -5.792 1.00 0.00 N ATOM 152 CA ARG A 13 3.879 -3.878 -6.640 1.00 0.00 C ATOM 153 C ARG A 13 5.188 -3.596 -5.907 1.00 0.00 C ATOM 154 O ARG A 13 6.128 -4.390 -5.966 1.00 0.00 O ATOM 155 CB ARG A 13 3.819 -3.061 -7.931 1.00 0.00 C ATOM 156 CG ARG A 13 2.750 -3.534 -8.902 1.00 0.00 C ATOM 157 CD ARG A 13 3.051 -4.931 -9.424 1.00 0.00 C ATOM 158 NE ARG A 13 2.351 -5.210 -10.676 1.00 0.00 N ATOM 159 CZ ARG A 13 2.713 -4.702 -11.849 1.00 0.00 C ATOM 160 NH1 ARG A 13 3.761 -3.894 -11.930 1.00 0.00 N ATOM 161 NH2 ARG A 13 2.026 -5.003 -12.943 1.00 0.00 N ATOM 0 H ARG A 13 2.602 -2.576 -5.604 1.00 0.00 H new ATOM 0 HA ARG A 13 3.842 -4.939 -6.888 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.634 -2.016 -7.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.790 -3.104 -8.424 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.779 -3.531 -8.406 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.683 -2.838 -9.738 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.125 -5.037 -9.578 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.762 -5.668 -8.675 1.00 0.00 H new ATOM 0 HE ARG A 13 1.540 -5.828 -10.648 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.291 -3.661 -11.091 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.037 -3.505 -12.832 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.219 -5.625 -12.884 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.304 -4.613 -13.843 1.00 0.00 H new ATOM 175 N PHE A 14 5.242 -2.461 -5.219 1.00 0.00 N ATOM 176 CA PHE A 14 6.436 -2.073 -4.476 1.00 0.00 C ATOM 177 C PHE A 14 6.594 -2.923 -3.219 1.00 0.00 C ATOM 178 O PHE A 14 7.584 -3.639 -3.059 1.00 0.00 O ATOM 179 CB PHE A 14 6.370 -0.592 -4.099 1.00 0.00 C ATOM 180 CG PHE A 14 6.154 0.317 -5.276 1.00 0.00 C ATOM 181 CD1 PHE A 14 4.875 0.588 -5.734 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.231 0.900 -5.924 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.673 1.424 -6.816 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.036 1.737 -7.006 1.00 0.00 C ATOM 185 CZ PHE A 14 5.755 1.998 -7.453 1.00 0.00 C ATOM 0 H PHE A 14 4.473 -1.793 -5.160 1.00 0.00 H new ATOM 0 HA PHE A 14 7.302 -2.239 -5.117 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.562 -0.443 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.296 -0.311 -3.598 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.025 0.141 -5.240 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.234 0.698 -5.579 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.671 1.628 -7.162 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.884 2.187 -7.502 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.600 2.650 -8.300 1.00 0.00 H new ATOM 195 N CYS A 15 5.612 -2.838 -2.327 1.00 0.00 N ATOM 196 CA CYS A 15 5.641 -3.598 -1.083 1.00 0.00 C ATOM 197 C CYS A 15 5.015 -4.976 -1.273 1.00 0.00 C ATOM 198 O CYS A 15 5.214 -5.878 -0.458 1.00 0.00 O ATOM 199 CB CYS A 15 4.902 -2.837 0.020 1.00 0.00 C ATOM 200 SG CYS A 15 3.091 -2.816 -0.177 1.00 0.00 S ATOM 0 H CYS A 15 4.786 -2.250 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 15 6.683 -3.729 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.147 -3.285 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.266 -1.810 0.045 1.00 0.00 H new ATOM 0 HG CYS A 15 2.787 -2.342 -1.349 1.00 0.00 H new ATOM 205 N LYS A 16 4.258 -5.133 -2.353 1.00 0.00 N ATOM 206 CA LYS A 16 3.604 -6.401 -2.652 1.00 0.00 C ATOM 207 C LYS A 16 2.715 -6.841 -1.493 1.00 0.00 C ATOM 208 O LYS A 16 2.789 -7.984 -1.040 1.00 0.00 O ATOM 209 CB LYS A 16 4.648 -7.480 -2.947 1.00 0.00 C ATOM 210 CG LYS A 16 5.640 -7.088 -4.028 1.00 0.00 C ATOM 211 CD LYS A 16 5.101 -7.389 -5.416 1.00 0.00 C ATOM 212 CE LYS A 16 6.217 -7.444 -6.448 1.00 0.00 C ATOM 213 NZ LYS A 16 7.011 -8.699 -6.339 1.00 0.00 N ATOM 0 H LYS A 16 4.082 -4.397 -3.037 1.00 0.00 H new ATOM 0 HA LYS A 16 2.978 -6.260 -3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.193 -7.706 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.138 -8.395 -3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.866 -6.025 -3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.576 -7.625 -3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.569 -8.340 -5.402 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.378 -6.624 -5.701 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.791 -7.370 -7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.875 -6.585 -6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.623 -8.796 -7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.598 -8.665 -5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.367 -9.514 -6.285 1.00 0.00 H new ATOM 227 N LYS A 17 1.874 -5.929 -1.019 1.00 0.00 N ATOM 228 CA LYS A 17 0.968 -6.223 0.085 1.00 0.00 C ATOM 229 C LYS A 17 -0.382 -6.707 -0.433 1.00 0.00 C ATOM 230 O LYS A 17 -0.582 -6.849 -1.640 1.00 0.00 O ATOM 231 CB LYS A 17 0.776 -4.982 0.959 1.00 0.00 C ATOM 232 CG LYS A 17 1.785 -4.870 2.089 1.00 0.00 C ATOM 233 CD LYS A 17 1.767 -3.488 2.718 1.00 0.00 C ATOM 234 CE LYS A 17 0.678 -3.370 3.774 1.00 0.00 C ATOM 235 NZ LYS A 17 0.305 -1.952 4.031 1.00 0.00 N ATOM 0 H LYS A 17 1.801 -4.979 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 17 1.413 -7.017 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.845 -4.093 0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.229 -4.997 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.566 -5.620 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.784 -5.085 1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.737 -3.280 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.608 -2.737 1.944 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.203 -3.924 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.020 -3.829 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.221 -1.795 5.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.039 -1.324 3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.605 -1.744 3.573 1.00 0.00 H new ATOM 249 N LYS A 18 -1.308 -6.958 0.486 1.00 0.00 N ATOM 250 CA LYS A 18 -2.642 -7.424 0.123 1.00 0.00 C ATOM 251 C LYS A 18 -3.702 -6.403 0.522 1.00 0.00 C ATOM 252 O LYS A 18 -3.703 -5.902 1.647 1.00 0.00 O ATOM 253 CB LYS A 18 -2.935 -8.768 0.793 1.00 0.00 C ATOM 254 CG LYS A 18 -4.030 -9.564 0.105 1.00 0.00 C ATOM 255 CD LYS A 18 -4.042 -11.012 0.568 1.00 0.00 C ATOM 256 CE LYS A 18 -4.889 -11.189 1.820 1.00 0.00 C ATOM 257 NZ LYS A 18 -4.994 -12.620 2.219 1.00 0.00 N ATOM 0 H LYS A 18 -1.159 -6.847 1.489 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.674 -7.550 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.022 -9.363 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.221 -8.593 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.998 -9.107 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.884 -9.527 -0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.431 -11.647 -0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.022 -11.340 0.768 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.453 -10.615 2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.887 -10.787 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.578 -12.700 3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.433 -13.164 1.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.044 -12.997 2.412 1.00 0.00 H new ATOM 271 N TYR A 19 -4.604 -6.100 -0.405 1.00 0.00 N ATOM 272 CA TYR A 19 -5.669 -5.138 -0.149 1.00 0.00 C ATOM 273 C TYR A 19 -6.991 -5.620 -0.738 1.00 0.00 C ATOM 274 O TYR A 19 -7.056 -6.028 -1.897 1.00 0.00 O ATOM 275 CB TYR A 19 -5.304 -3.773 -0.737 1.00 0.00 C ATOM 276 CG TYR A 19 -4.537 -2.888 0.219 1.00 0.00 C ATOM 277 CD1 TYR A 19 -5.168 -2.293 1.305 1.00 0.00 C ATOM 278 CD2 TYR A 19 -3.181 -2.645 0.036 1.00 0.00 C ATOM 279 CE1 TYR A 19 -4.471 -1.483 2.180 1.00 0.00 C ATOM 280 CE2 TYR A 19 -2.476 -1.838 0.907 1.00 0.00 C ATOM 281 CZ TYR A 19 -3.126 -1.259 1.978 1.00 0.00 C ATOM 282 OH TYR A 19 -2.427 -0.453 2.847 1.00 0.00 O ATOM 0 H TYR A 19 -4.619 -6.507 -1.340 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.786 -5.042 0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.709 -3.922 -1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.217 -3.261 -1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.221 -2.467 1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.670 -3.095 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.977 -1.027 3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.422 -1.661 0.751 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.734 0.035 2.355 1.00 0.00 H new ATOM 292 N SER A 20 -8.045 -5.570 0.072 1.00 0.00 N ATOM 293 CA SER A 20 -9.366 -6.005 -0.366 1.00 0.00 C ATOM 294 C SER A 20 -9.861 -5.151 -1.530 1.00 0.00 C ATOM 295 O SER A 20 -9.943 -5.619 -2.666 1.00 0.00 O ATOM 296 CB SER A 20 -10.361 -5.930 0.794 1.00 0.00 C ATOM 297 OG SER A 20 -9.914 -6.696 1.899 1.00 0.00 O ATOM 0 H SER A 20 -8.009 -5.233 1.034 1.00 0.00 H new ATOM 0 HA SER A 20 -9.288 -7.039 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.493 -4.891 1.097 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.335 -6.293 0.466 1.00 0.00 H new ATOM 0 HG SER A 20 -10.566 -6.630 2.628 1.00 0.00 H new ATOM 303 N ASP A 21 -10.188 -3.897 -1.239 1.00 0.00 N ATOM 304 CA ASP A 21 -10.673 -2.977 -2.261 1.00 0.00 C ATOM 305 C ASP A 21 -9.512 -2.261 -2.943 1.00 0.00 C ATOM 306 O ASP A 21 -8.759 -1.527 -2.302 1.00 0.00 O ATOM 307 CB ASP A 21 -11.628 -1.954 -1.643 1.00 0.00 C ATOM 308 CG ASP A 21 -12.576 -1.357 -2.665 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.288 -1.463 -3.875 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.606 -0.784 -2.253 1.00 0.00 O ATOM 0 H ASP A 21 -10.126 -3.494 -0.304 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.210 -3.556 -3.012 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.205 -2.432 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.050 -1.156 -1.178 1.00 0.00 H new ATOM 315 N VAL A 22 -9.373 -2.479 -4.247 1.00 0.00 N ATOM 316 CA VAL A 22 -8.304 -1.855 -5.016 1.00 0.00 C ATOM 317 C VAL A 22 -8.175 -0.374 -4.678 1.00 0.00 C ATOM 318 O VAL A 22 -7.085 0.196 -4.735 1.00 0.00 O ATOM 319 CB VAL A 22 -8.540 -2.005 -6.531 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.477 -0.918 -7.036 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.218 -1.973 -7.282 1.00 0.00 C ATOM 0 H VAL A 22 -9.988 -3.083 -4.792 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.381 -2.368 -4.747 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.011 -2.971 -6.714 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.632 -1.040 -8.108 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.434 -0.994 -6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.037 0.060 -6.842 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.404 -2.080 -8.351 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.716 -1.024 -7.095 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.585 -2.792 -6.940 1.00 0.00 H new ATOM 331 N LYS A 23 -9.297 0.246 -4.325 1.00 0.00 N ATOM 332 CA LYS A 23 -9.312 1.662 -3.975 1.00 0.00 C ATOM 333 C LYS A 23 -8.231 1.979 -2.946 1.00 0.00 C ATOM 334 O LYS A 23 -7.594 3.029 -3.006 1.00 0.00 O ATOM 335 CB LYS A 23 -10.685 2.058 -3.428 1.00 0.00 C ATOM 336 CG LYS A 23 -11.660 2.510 -4.502 1.00 0.00 C ATOM 337 CD LYS A 23 -12.455 1.342 -5.060 1.00 0.00 C ATOM 338 CE LYS A 23 -13.443 1.798 -6.123 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.342 0.693 -6.555 1.00 0.00 N ATOM 0 H LYS A 23 -10.208 -0.210 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.108 2.237 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.113 1.209 -2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.560 2.861 -2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.343 3.251 -4.086 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.113 2.998 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.773 0.607 -5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.992 0.846 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.041 2.622 -5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.897 2.181 -6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.000 1.044 -7.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.773 -0.083 -6.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.882 0.345 -5.737 1.00 0.00 H new ATOM 353 N ASN A 24 -8.031 1.063 -2.004 1.00 0.00 N ATOM 354 CA ASN A 24 -7.027 1.246 -0.962 1.00 0.00 C ATOM 355 C ASN A 24 -5.620 1.083 -1.528 1.00 0.00 C ATOM 356 O ASN A 24 -4.648 1.578 -0.957 1.00 0.00 O ATOM 357 CB ASN A 24 -7.252 0.245 0.173 1.00 0.00 C ATOM 358 CG ASN A 24 -8.268 0.737 1.186 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.368 1.155 0.824 1.00 0.00 O ATOM 360 ND2 ASN A 24 -7.903 0.689 2.461 1.00 0.00 N ATOM 0 H ASN A 24 -8.550 0.187 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.126 2.258 -0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.590 -0.704 -0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.305 0.052 0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.545 1.006 3.187 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.981 0.335 2.714 1.00 0.00 H new ATOM 367 N LEU A 25 -5.519 0.385 -2.654 1.00 0.00 N ATOM 368 CA LEU A 25 -4.230 0.156 -3.299 1.00 0.00 C ATOM 369 C LEU A 25 -3.747 1.415 -4.011 1.00 0.00 C ATOM 370 O LEU A 25 -2.652 1.911 -3.742 1.00 0.00 O ATOM 371 CB LEU A 25 -4.335 -0.999 -4.295 1.00 0.00 C ATOM 372 CG LEU A 25 -3.064 -1.325 -5.082 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.962 -1.792 -4.144 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.348 -2.379 -6.142 1.00 0.00 C ATOM 0 H LEU A 25 -6.313 -0.032 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.505 -0.103 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.642 -1.893 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.129 -0.769 -5.005 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.727 -0.418 -5.583 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.065 -2.020 -4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.740 -1.005 -3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.290 -2.687 -3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.433 -2.598 -6.692 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.710 -3.289 -5.663 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.105 -2.006 -6.832 1.00 0.00 H new ATOM 386 N ILE A 26 -4.570 1.928 -4.919 1.00 0.00 N ATOM 387 CA ILE A 26 -4.228 3.131 -5.667 1.00 0.00 C ATOM 388 C ILE A 26 -3.802 4.258 -4.732 1.00 0.00 C ATOM 389 O ILE A 26 -2.812 4.946 -4.981 1.00 0.00 O ATOM 390 CB ILE A 26 -5.410 3.614 -6.529 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.588 2.703 -7.745 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.193 5.054 -6.967 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.496 1.521 -7.487 1.00 0.00 C ATOM 0 H ILE A 26 -5.479 1.529 -5.154 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.395 2.869 -6.320 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.319 3.571 -5.929 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.993 3.288 -8.571 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.611 2.338 -8.061 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.037 5.380 -7.575 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.111 5.693 -6.088 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.276 5.122 -7.552 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.576 0.919 -8.392 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.082 0.913 -6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.485 1.878 -7.200 1.00 0.00 H new ATOM 405 N LYS A 27 -4.555 4.440 -3.653 1.00 0.00 N ATOM 406 CA LYS A 27 -4.255 5.481 -2.677 1.00 0.00 C ATOM 407 C LYS A 27 -3.015 5.123 -1.864 1.00 0.00 C ATOM 408 O LYS A 27 -2.220 5.995 -1.511 1.00 0.00 O ATOM 409 CB LYS A 27 -5.448 5.690 -1.741 1.00 0.00 C ATOM 410 CG LYS A 27 -5.507 4.692 -0.598 1.00 0.00 C ATOM 411 CD LYS A 27 -4.752 5.194 0.621 1.00 0.00 C ATOM 412 CE LYS A 27 -5.313 4.606 1.906 1.00 0.00 C ATOM 413 NZ LYS A 27 -4.973 3.163 2.050 1.00 0.00 N ATOM 0 H LYS A 27 -5.378 3.880 -3.432 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.059 6.406 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.404 6.698 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.369 5.622 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.547 4.505 -0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.085 3.741 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.698 4.933 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.808 6.282 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.921 5.159 2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.396 4.727 1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.373 2.799 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.369 2.631 1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.939 3.050 2.064 1.00 0.00 H new ATOM 427 N HIS A 28 -2.854 3.836 -1.572 1.00 0.00 N ATOM 428 CA HIS A 28 -1.709 3.364 -0.803 1.00 0.00 C ATOM 429 C HIS A 28 -0.401 3.696 -1.516 1.00 0.00 C ATOM 430 O HIS A 28 0.505 4.287 -0.928 1.00 0.00 O ATOM 431 CB HIS A 28 -1.809 1.856 -0.573 1.00 0.00 C ATOM 432 CG HIS A 28 -0.506 1.219 -0.200 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.013 1.259 1.077 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.383 0.521 -0.944 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.166 0.615 1.101 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.414 0.158 -0.113 1.00 0.00 N ATOM 0 H HIS A 28 -3.502 3.102 -1.857 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.716 3.872 0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.536 1.665 0.216 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.189 1.383 -1.479 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.297 0.292 -1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.799 0.484 1.967 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.237 -0.377 -0.388 1.00 0.00 H new ATOM 444 N ILE A 29 -0.311 3.312 -2.785 1.00 0.00 N ATOM 445 CA ILE A 29 0.885 3.569 -3.577 1.00 0.00 C ATOM 446 C ILE A 29 1.407 4.982 -3.341 1.00 0.00 C ATOM 447 O ILE A 29 2.563 5.173 -2.962 1.00 0.00 O ATOM 448 CB ILE A 29 0.616 3.377 -5.081 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.296 1.911 -5.382 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.814 3.841 -5.897 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.191 1.677 -6.794 1.00 0.00 C ATOM 0 H ILE A 29 -1.052 2.822 -3.286 1.00 0.00 H new ATOM 0 HA ILE A 29 1.637 2.848 -3.256 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.246 3.982 -5.360 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.189 1.310 -5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.463 1.562 -4.682 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.609 3.699 -6.958 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.000 4.897 -5.702 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.692 3.260 -5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.398 0.616 -6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.102 2.251 -6.965 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.576 1.995 -7.501 1.00 0.00 H new ATOM 463 N ARG A 30 0.547 5.970 -3.566 1.00 0.00 N ATOM 464 CA ARG A 30 0.921 7.366 -3.378 1.00 0.00 C ATOM 465 C ARG A 30 1.231 7.653 -1.911 1.00 0.00 C ATOM 466 O ARG A 30 1.889 8.642 -1.588 1.00 0.00 O ATOM 467 CB ARG A 30 -0.200 8.287 -3.863 1.00 0.00 C ATOM 468 CG ARG A 30 -0.589 8.061 -5.315 1.00 0.00 C ATOM 469 CD ARG A 30 -1.794 8.901 -5.706 1.00 0.00 C ATOM 470 NE ARG A 30 -3.024 8.416 -5.084 1.00 0.00 N ATOM 471 CZ ARG A 30 -4.240 8.717 -5.528 1.00 0.00 C ATOM 472 NH1 ARG A 30 -4.387 9.497 -6.590 1.00 0.00 N ATOM 473 NH2 ARG A 30 -5.311 8.238 -4.908 1.00 0.00 N ATOM 0 H ARG A 30 -0.414 5.829 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 30 1.819 7.558 -3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.078 8.140 -3.233 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.113 9.324 -3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.253 8.308 -5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.813 7.006 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.624 9.937 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.907 8.890 -6.790 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.945 7.814 -4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.566 9.868 -7.068 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.321 9.727 -6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.201 7.638 -4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.244 8.469 -5.249 1.00 0.00 H new ATOM 487 N ASP A 31 0.752 6.782 -1.030 1.00 0.00 N ATOM 488 CA ASP A 31 0.978 6.941 0.402 1.00 0.00 C ATOM 489 C ASP A 31 2.425 6.620 0.763 1.00 0.00 C ATOM 490 O ASP A 31 3.089 7.394 1.450 1.00 0.00 O ATOM 491 CB ASP A 31 0.029 6.039 1.193 1.00 0.00 C ATOM 492 CG ASP A 31 -0.073 6.442 2.651 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.799 6.028 3.443 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.024 7.172 2.999 1.00 0.00 O ATOM 0 H ASP A 31 0.205 5.959 -1.282 1.00 0.00 H new ATOM 0 HA ASP A 31 0.780 7.981 0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.962 6.073 0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.374 5.007 1.128 1.00 0.00 H new ATOM 499 N MET A 32 2.905 5.473 0.295 1.00 0.00 N ATOM 500 CA MET A 32 4.274 5.050 0.569 1.00 0.00 C ATOM 501 C MET A 32 5.112 5.065 -0.705 1.00 0.00 C ATOM 502 O MET A 32 6.217 5.609 -0.727 1.00 0.00 O ATOM 503 CB MET A 32 4.284 3.648 1.183 1.00 0.00 C ATOM 504 CG MET A 32 3.541 3.560 2.506 1.00 0.00 C ATOM 505 SD MET A 32 4.507 4.197 3.889 1.00 0.00 S ATOM 506 CE MET A 32 5.581 2.803 4.223 1.00 0.00 C ATOM 0 H MET A 32 2.367 4.820 -0.275 1.00 0.00 H new ATOM 0 HA MET A 32 4.710 5.753 1.279 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.837 2.948 0.477 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.317 3.333 1.334 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.608 4.118 2.432 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.276 2.521 2.701 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.471 2.500 5.264 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.310 1.971 3.573 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.616 3.088 4.035 1.00 0.00 H new ATOM 516 N HIS A 33 4.582 4.464 -1.766 1.00 0.00 N ATOM 517 CA HIS A 33 5.282 4.410 -3.044 1.00 0.00 C ATOM 518 C HIS A 33 4.892 5.590 -3.928 1.00 0.00 C ATOM 519 O HIS A 33 4.418 5.408 -5.050 1.00 0.00 O ATOM 520 CB HIS A 33 4.974 3.096 -3.762 1.00 0.00 C ATOM 521 CG HIS A 33 4.697 1.955 -2.832 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.482 1.672 -1.734 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.714 1.024 -2.840 1.00 0.00 C ATOM 524 CE1 HIS A 33 4.994 0.616 -1.108 1.00 0.00 C ATOM 525 NE2 HIS A 33 3.921 0.204 -1.759 1.00 0.00 N ATOM 0 H HIS A 33 3.670 4.008 -1.765 1.00 0.00 H new ATOM 0 HA HIS A 33 6.353 4.466 -2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.112 3.241 -4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.817 2.835 -4.402 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.310 2.196 -1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.916 0.942 -3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.403 0.166 -0.215 1.00 0.00 H new ATOM 533 N ASP A 34 5.094 6.799 -3.415 1.00 0.00 N ATOM 534 CA ASP A 34 4.764 8.009 -4.158 1.00 0.00 C ATOM 535 C ASP A 34 5.817 8.298 -5.223 1.00 0.00 C ATOM 536 O ASP A 34 7.013 8.086 -5.022 1.00 0.00 O ATOM 537 CB ASP A 34 4.644 9.201 -3.207 1.00 0.00 C ATOM 538 CG ASP A 34 5.662 9.151 -2.085 1.00 0.00 C ATOM 539 OD1 ASP A 34 5.429 8.414 -1.103 1.00 0.00 O ATOM 540 OD2 ASP A 34 6.693 9.847 -2.189 1.00 0.00 O ATOM 0 H ASP A 34 5.485 6.967 -2.488 1.00 0.00 H new ATOM 0 HA ASP A 34 3.806 7.850 -4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.773 10.126 -3.770 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.640 9.224 -2.782 1.00 0.00 H new