USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot -43:sc= -0.262 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -0.423 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.85 K(o=-1.5,f=-3.2) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.107 (180deg=-0.545) USER MOD Single : A 13 TYR OH : rot 0:sc= -0.311 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -1.16 (180deg=-1.76) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 140:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc=-0.00951 X(o=-0.0095,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.12! X(o=-1.1!,f=-0.86) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.784 13.008 1.400 1.00 0.00 N ATOM 107 CA LYS A 11 -2.043 11.929 2.043 1.00 0.00 C ATOM 108 C LYS A 11 -1.180 11.183 1.030 1.00 0.00 C ATOM 109 O LYS A 11 -1.483 11.132 -0.162 1.00 0.00 O ATOM 110 CB LYS A 11 -3.008 10.954 2.723 1.00 0.00 C ATOM 111 CG LYS A 11 -3.901 11.609 3.763 1.00 0.00 C ATOM 112 CD LYS A 11 -4.281 10.633 4.864 1.00 0.00 C ATOM 113 CE LYS A 11 -3.266 10.647 5.997 1.00 0.00 C ATOM 114 NZ LYS A 11 -3.248 11.955 6.709 1.00 0.00 N ATOM 0 HA LYS A 11 -1.390 12.369 2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.633 10.485 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.433 10.159 3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.387 12.467 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.804 11.987 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.266 10.888 5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.353 9.627 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.500 9.852 6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.274 10.437 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.899 11.817 7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.621 12.615 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.211 12.347 6.739 1.00 0.00 H new ATOM 128 N PRO A 12 -0.079 10.589 1.514 1.00 0.00 N ATOM 129 CA PRO A 12 0.849 9.833 0.667 1.00 0.00 C ATOM 130 C PRO A 12 0.244 8.526 0.168 1.00 0.00 C ATOM 131 O PRO A 12 -0.392 8.488 -0.886 1.00 0.00 O ATOM 132 CB PRO A 12 2.031 9.553 1.599 1.00 0.00 C ATOM 133 CG PRO A 12 1.450 9.590 2.970 1.00 0.00 C ATOM 134 CD PRO A 12 0.344 10.608 2.924 1.00 0.00 C ATOM 0 HA PRO A 12 1.119 10.384 -0.234 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.482 8.584 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.814 10.302 1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.067 8.611 3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.205 9.867 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.475 10.342 3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.694 11.595 3.225 1.00 0.00 H new ATOM 142 N TYR A 13 0.446 7.456 0.929 1.00 0.00 N ATOM 143 CA TYR A 13 -0.078 6.146 0.562 1.00 0.00 C ATOM 144 C TYR A 13 -1.257 5.763 1.451 1.00 0.00 C ATOM 145 O TYR A 13 -1.707 6.554 2.279 1.00 0.00 O ATOM 146 CB TYR A 13 1.020 5.086 0.667 1.00 0.00 C ATOM 147 CG TYR A 13 2.094 5.220 -0.389 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.213 6.016 -0.173 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.990 4.550 -1.602 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.196 6.142 -1.136 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.969 4.669 -2.569 1.00 0.00 C ATOM 152 CZ TYR A 13 4.070 5.466 -2.332 1.00 0.00 C ATOM 153 OH TYR A 13 5.047 5.588 -3.292 1.00 0.00 O ATOM 0 H TYR A 13 0.969 7.470 1.804 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.426 6.198 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.481 5.149 1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.568 4.097 0.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.316 6.545 0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.129 3.926 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.058 6.766 -0.953 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.873 4.141 -3.506 1.00 0.00 H new ATOM 0 HH TYR A 13 5.752 6.185 -2.967 1.00 0.00 H new ATOM 163 N GLU A 14 -1.752 4.542 1.272 1.00 0.00 N ATOM 164 CA GLU A 14 -2.879 4.053 2.057 1.00 0.00 C ATOM 165 C GLU A 14 -3.077 2.554 1.850 1.00 0.00 C ATOM 166 O GLU A 14 -3.250 2.089 0.723 1.00 0.00 O ATOM 167 CB GLU A 14 -4.157 4.804 1.679 1.00 0.00 C ATOM 168 CG GLU A 14 -4.362 4.940 0.180 1.00 0.00 C ATOM 169 CD GLU A 14 -5.792 5.288 -0.184 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.706 4.925 0.585 1.00 0.00 O ATOM 171 OE2 GLU A 14 -5.997 5.925 -1.239 1.00 0.00 O ATOM 0 H GLU A 14 -1.390 3.874 0.591 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.659 4.231 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.014 4.285 2.109 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.130 5.798 2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.695 5.711 -0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.084 4.005 -0.307 1.00 0.00 H new ATOM 178 N CYS A 15 -3.050 1.802 2.945 1.00 0.00 N ATOM 179 CA CYS A 15 -3.224 0.356 2.886 1.00 0.00 C ATOM 180 C CYS A 15 -4.592 -0.003 2.311 1.00 0.00 C ATOM 181 O CYS A 15 -5.408 0.874 2.026 1.00 0.00 O ATOM 182 CB CYS A 15 -3.068 -0.255 4.280 1.00 0.00 C ATOM 183 SG CYS A 15 -2.421 -1.958 4.276 1.00 0.00 S ATOM 0 H CYS A 15 -2.909 2.171 3.885 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.455 -0.052 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.401 0.375 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.037 -0.247 4.779 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.011 -2.644 3.343 1.00 0.00 H new ATOM 188 N LYS A 16 -4.835 -1.299 2.143 1.00 0.00 N ATOM 189 CA LYS A 16 -6.103 -1.776 1.604 1.00 0.00 C ATOM 190 C LYS A 16 -6.915 -2.493 2.678 1.00 0.00 C ATOM 191 O LYS A 16 -8.121 -2.684 2.532 1.00 0.00 O ATOM 192 CB LYS A 16 -5.856 -2.717 0.422 1.00 0.00 C ATOM 193 CG LYS A 16 -4.969 -2.119 -0.656 1.00 0.00 C ATOM 194 CD LYS A 16 -5.783 -1.367 -1.695 1.00 0.00 C ATOM 195 CE LYS A 16 -6.251 -2.289 -2.811 1.00 0.00 C ATOM 196 NZ LYS A 16 -7.237 -3.293 -2.324 1.00 0.00 N ATOM 0 H LYS A 16 -4.170 -2.038 2.373 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.672 -0.912 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.398 -3.636 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.814 -2.992 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.246 -1.443 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.401 -2.912 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.647 -0.905 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.182 -0.561 -2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.700 -1.696 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.392 -2.803 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.706 -3.741 -3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.746 -4.019 -1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.949 -2.821 -1.730 1.00 0.00 H new ATOM 210 N GLU A 17 -6.244 -2.887 3.756 1.00 0.00 N ATOM 211 CA GLU A 17 -6.905 -3.583 4.854 1.00 0.00 C ATOM 212 C GLU A 17 -7.054 -2.669 6.067 1.00 0.00 C ATOM 213 O GLU A 17 -8.153 -2.488 6.591 1.00 0.00 O ATOM 214 CB GLU A 17 -6.118 -4.837 5.240 1.00 0.00 C ATOM 215 CG GLU A 17 -4.631 -4.736 4.948 1.00 0.00 C ATOM 216 CD GLU A 17 -4.328 -4.709 3.462 1.00 0.00 C ATOM 217 OE1 GLU A 17 -5.261 -4.938 2.664 1.00 0.00 O ATOM 218 OE2 GLU A 17 -3.160 -4.459 3.098 1.00 0.00 O ATOM 0 H GLU A 17 -5.244 -2.736 3.892 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.899 -3.876 4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.259 -5.031 6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.528 -5.693 4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.234 -3.833 5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.117 -5.582 5.404 1.00 0.00 H new ATOM 225 N CYS A 18 -5.939 -2.095 6.507 1.00 0.00 N ATOM 226 CA CYS A 18 -5.943 -1.200 7.658 1.00 0.00 C ATOM 227 C CYS A 18 -6.005 0.258 7.213 1.00 0.00 C ATOM 228 O CYS A 18 -6.009 1.170 8.040 1.00 0.00 O ATOM 229 CB CYS A 18 -4.696 -1.431 8.514 1.00 0.00 C ATOM 230 SG CYS A 18 -3.151 -0.837 7.752 1.00 0.00 S ATOM 0 H CYS A 18 -5.021 -2.234 6.084 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.830 -1.418 8.253 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.830 -0.933 9.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.601 -2.497 8.719 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.963 -1.448 6.620 1.00 0.00 H new ATOM 235 N ARG A 19 -6.054 0.469 5.902 1.00 0.00 N ATOM 236 CA ARG A 19 -6.116 1.816 5.347 1.00 0.00 C ATOM 237 C ARG A 19 -5.153 2.749 6.076 1.00 0.00 C ATOM 238 O ARG A 19 -5.551 3.800 6.579 1.00 0.00 O ATOM 239 CB ARG A 19 -7.541 2.364 5.438 1.00 0.00 C ATOM 240 CG ARG A 19 -8.544 1.597 4.591 1.00 0.00 C ATOM 241 CD ARG A 19 -8.354 1.881 3.110 1.00 0.00 C ATOM 242 NE ARG A 19 -9.146 3.025 2.666 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.435 2.949 2.352 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.073 1.790 2.433 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.088 4.034 1.957 1.00 0.00 N ATOM 0 H ARG A 19 -6.052 -0.275 5.204 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.821 1.764 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.864 2.341 6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.540 3.409 5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.435 0.528 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.557 1.870 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.299 2.071 2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.635 1.000 2.533 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.685 3.932 2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.575 0.954 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.062 1.735 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.601 4.928 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.077 3.974 1.716 1.00 0.00 H new ATOM 259 N LYS A 20 -3.885 2.357 6.130 1.00 0.00 N ATOM 260 CA LYS A 20 -2.864 3.158 6.796 1.00 0.00 C ATOM 261 C LYS A 20 -1.955 3.838 5.778 1.00 0.00 C ATOM 262 O LYS A 20 -1.493 3.210 4.825 1.00 0.00 O ATOM 263 CB LYS A 20 -2.031 2.281 7.734 1.00 0.00 C ATOM 264 CG LYS A 20 -1.035 3.063 8.573 1.00 0.00 C ATOM 265 CD LYS A 20 -0.409 2.193 9.649 1.00 0.00 C ATOM 266 CE LYS A 20 0.014 3.017 10.856 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.119 3.246 11.795 1.00 0.00 N ATOM 0 H LYS A 20 -3.539 1.489 5.721 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.366 3.929 7.379 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.701 1.734 8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.493 1.540 7.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.253 3.466 7.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.536 3.913 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.121 1.429 9.960 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.458 1.674 9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.822 2.506 11.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.408 3.977 10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.791 3.811 12.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.880 3.756 11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.479 2.331 12.135 1.00 0.00 H new ATOM 281 N THR A 21 -1.701 5.126 5.986 1.00 0.00 N ATOM 282 CA THR A 21 -0.847 5.892 5.086 1.00 0.00 C ATOM 283 C THR A 21 0.615 5.801 5.506 1.00 0.00 C ATOM 284 O THR A 21 0.924 5.444 6.643 1.00 0.00 O ATOM 285 CB THR A 21 -1.265 7.374 5.040 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.152 7.955 6.343 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.694 7.518 4.537 1.00 0.00 C ATOM 0 H THR A 21 -2.075 5.661 6.770 1.00 0.00 H new ATOM 0 HA THR A 21 -0.965 5.458 4.093 1.00 0.00 H new ATOM 0 HB THR A 21 -0.600 7.895 4.351 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.788 8.862 6.266 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.967 8.573 4.513 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.770 7.101 3.533 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.370 6.983 5.204 1.00 0.00 H new ATOM 295 N PHE A 22 1.513 6.126 4.582 1.00 0.00 N ATOM 296 CA PHE A 22 2.944 6.081 4.856 1.00 0.00 C ATOM 297 C PHE A 22 3.690 7.127 4.034 1.00 0.00 C ATOM 298 O PHE A 22 3.447 7.279 2.836 1.00 0.00 O ATOM 299 CB PHE A 22 3.499 4.687 4.553 1.00 0.00 C ATOM 300 CG PHE A 22 2.850 3.596 5.355 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.603 3.106 5.000 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.485 3.060 6.463 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.003 2.101 5.735 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.890 2.055 7.202 1.00 0.00 C ATOM 305 CZ PHE A 22 1.647 1.576 6.838 1.00 0.00 C ATOM 0 H PHE A 22 1.274 6.424 3.636 1.00 0.00 H new ATOM 0 HA PHE A 22 3.093 6.303 5.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.367 4.475 3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.571 4.681 4.748 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.094 3.514 4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.457 3.432 6.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.032 1.727 5.447 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.397 1.645 8.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.179 0.792 7.415 1.00 0.00 H new ATOM 315 N ILE A 23 4.597 7.847 4.685 1.00 0.00 N ATOM 316 CA ILE A 23 5.378 8.879 4.015 1.00 0.00 C ATOM 317 C ILE A 23 6.303 8.273 2.965 1.00 0.00 C ATOM 318 O ILE A 23 6.482 8.834 1.884 1.00 0.00 O ATOM 319 CB ILE A 23 6.220 9.689 5.018 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.314 10.352 6.058 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.052 10.734 4.290 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.047 10.786 7.308 1.00 0.00 C ATOM 0 H ILE A 23 4.809 7.735 5.676 1.00 0.00 H new ATOM 0 HA ILE A 23 4.667 9.546 3.528 1.00 0.00 H new ATOM 0 HB ILE A 23 6.898 9.009 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.833 11.221 5.608 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.522 9.656 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.641 11.298 5.013 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.720 10.240 3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.392 11.414 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.343 11.248 8.001 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.505 9.917 7.781 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.822 11.506 7.044 1.00 0.00 H new ATOM 334 N GLN A 24 6.887 7.124 3.290 1.00 0.00 N ATOM 335 CA GLN A 24 7.793 6.442 2.374 1.00 0.00 C ATOM 336 C GLN A 24 7.130 5.208 1.772 1.00 0.00 C ATOM 337 O GLN A 24 6.187 4.657 2.342 1.00 0.00 O ATOM 338 CB GLN A 24 9.079 6.041 3.099 1.00 0.00 C ATOM 339 CG GLN A 24 9.998 7.214 3.400 1.00 0.00 C ATOM 340 CD GLN A 24 11.242 6.801 4.162 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.101 6.094 3.633 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.345 7.239 5.411 1.00 0.00 N ATOM 0 H GLN A 24 6.749 6.646 4.181 1.00 0.00 H new ATOM 0 HA GLN A 24 8.039 7.131 1.566 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.820 5.544 4.034 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.618 5.315 2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.291 7.690 2.464 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.452 7.959 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.609 7.823 5.809 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.160 6.992 5.973 1.00 0.00 H new ATOM 351 N ILE A 25 7.627 4.780 0.616 1.00 0.00 N ATOM 352 CA ILE A 25 7.083 3.610 -0.063 1.00 0.00 C ATOM 353 C ILE A 25 7.598 2.320 0.566 1.00 0.00 C ATOM 354 O ILE A 25 6.826 1.405 0.850 1.00 0.00 O ATOM 355 CB ILE A 25 7.437 3.614 -1.562 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.795 2.415 -2.263 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.946 3.599 -1.749 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.284 2.472 -2.295 1.00 0.00 C ATOM 0 H ILE A 25 8.405 5.226 0.130 1.00 0.00 H new ATOM 0 HA ILE A 25 6.000 3.657 0.046 1.00 0.00 H new ATOM 0 HB ILE A 25 7.044 4.526 -2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.170 2.358 -3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.105 1.500 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.181 3.602 -2.813 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.380 4.482 -1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.361 2.702 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.897 1.591 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.899 2.498 -1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.965 3.369 -2.826 1.00 0.00 H new ATOM 370 N GLY A 26 8.908 2.256 0.784 1.00 0.00 N ATOM 371 CA GLY A 26 9.503 1.074 1.380 1.00 0.00 C ATOM 372 C GLY A 26 8.835 0.682 2.682 1.00 0.00 C ATOM 373 O GLY A 26 8.510 -0.487 2.895 1.00 0.00 O ATOM 0 H GLY A 26 9.567 3.001 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.436 0.244 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.563 1.256 1.559 1.00 0.00 H new ATOM 377 N HIS A 27 8.630 1.660 3.559 1.00 0.00 N ATOM 378 CA HIS A 27 7.996 1.411 4.849 1.00 0.00 C ATOM 379 C HIS A 27 6.660 0.697 4.669 1.00 0.00 C ATOM 380 O HIS A 27 6.319 -0.207 5.433 1.00 0.00 O ATOM 381 CB HIS A 27 7.788 2.726 5.601 1.00 0.00 C ATOM 382 CG HIS A 27 8.982 3.157 6.395 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.903 4.027 7.462 1.00 0.00 N ATOM 384 CD2 HIS A 27 10.291 2.831 6.274 1.00 0.00 C ATOM 385 CE1 HIS A 27 10.110 4.220 7.961 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.971 3.505 7.259 1.00 0.00 N ATOM 0 H HIS A 27 8.894 2.632 3.400 1.00 0.00 H new ATOM 0 HA HIS A 27 8.655 0.768 5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.536 3.508 4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.935 2.621 6.271 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.720 2.165 5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.352 4.855 8.801 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.977 3.461 7.422 1.00 0.00 H new ATOM 394 N LEU A 28 5.907 1.108 3.654 1.00 0.00 N ATOM 395 CA LEU A 28 4.607 0.508 3.374 1.00 0.00 C ATOM 396 C LEU A 28 4.768 -0.894 2.795 1.00 0.00 C ATOM 397 O LEU A 28 4.057 -1.821 3.182 1.00 0.00 O ATOM 398 CB LEU A 28 3.817 1.386 2.402 1.00 0.00 C ATOM 399 CG LEU A 28 2.479 0.822 1.924 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.524 0.648 3.094 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.867 1.726 0.863 1.00 0.00 C ATOM 0 H LEU A 28 6.174 1.854 3.012 1.00 0.00 H new ATOM 0 HA LEU A 28 4.059 0.433 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.633 2.348 2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.440 1.578 1.529 1.00 0.00 H new ATOM 0 HG LEU A 28 2.658 -0.157 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.577 0.246 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.959 -0.040 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.351 1.614 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.915 1.309 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.703 2.719 1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.544 1.799 0.012 1.00 0.00 H new ATOM 413 N ASN A 29 5.708 -1.041 1.868 1.00 0.00 N ATOM 414 CA ASN A 29 5.964 -2.331 1.237 1.00 0.00 C ATOM 415 C ASN A 29 6.236 -3.405 2.285 1.00 0.00 C ATOM 416 O ASN A 29 5.743 -4.528 2.180 1.00 0.00 O ATOM 417 CB ASN A 29 7.150 -2.226 0.277 1.00 0.00 C ATOM 418 CG ASN A 29 6.737 -1.756 -1.105 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.843 -2.497 -2.082 1.00 0.00 O ATOM 420 ND2 ASN A 29 6.263 -0.519 -1.191 1.00 0.00 N ATOM 0 H ASN A 29 6.305 -0.283 1.537 1.00 0.00 H new ATOM 0 HA ASN A 29 5.075 -2.615 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.886 -1.535 0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.636 -3.198 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.969 -0.147 -2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.193 0.060 -0.354 1.00 0.00 H new ATOM 427 N GLN A 30 7.024 -3.051 3.296 1.00 0.00 N ATOM 428 CA GLN A 30 7.362 -3.986 4.363 1.00 0.00 C ATOM 429 C GLN A 30 6.152 -4.258 5.251 1.00 0.00 C ATOM 430 O GLN A 30 5.913 -5.394 5.661 1.00 0.00 O ATOM 431 CB GLN A 30 8.514 -3.435 5.205 1.00 0.00 C ATOM 432 CG GLN A 30 8.923 -4.350 6.349 1.00 0.00 C ATOM 433 CD GLN A 30 9.784 -5.510 5.889 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.312 -6.642 5.777 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.054 -5.234 5.619 1.00 0.00 N ATOM 0 H GLN A 30 7.440 -2.125 3.398 1.00 0.00 H new ATOM 0 HA GLN A 30 7.672 -4.925 3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.376 -3.266 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.225 -2.466 5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.468 -3.771 7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.029 -4.737 6.837 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.403 -4.281 5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.681 -5.974 5.305 1.00 0.00 H new ATOM 444 N HIS A 31 5.392 -3.208 5.546 1.00 0.00 N ATOM 445 CA HIS A 31 4.206 -3.334 6.386 1.00 0.00 C ATOM 446 C HIS A 31 3.144 -4.188 5.701 1.00 0.00 C ATOM 447 O HIS A 31 2.349 -4.857 6.362 1.00 0.00 O ATOM 448 CB HIS A 31 3.636 -1.953 6.711 1.00 0.00 C ATOM 449 CG HIS A 31 2.165 -1.963 6.992 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.625 -2.453 8.162 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.119 -1.538 6.246 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.311 -2.330 8.123 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.022 -1.777 6.971 1.00 0.00 N ATOM 0 H HIS A 31 5.576 -2.261 5.216 1.00 0.00 H new ATOM 0 HA HIS A 31 4.499 -3.825 7.314 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.160 -1.547 7.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.833 -1.282 5.875 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.172 -1.093 5.263 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.375 -2.631 8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.972 -1.562 6.669 1.00 0.00 H new