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 146:sc= 0.524 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -2.61 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.16 K(o=-4.2,f=-6.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.284 K(o=-0.28,f=-2.3) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.61 F(o=-2.2!,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= -0.403 K(o=-0.4,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.416 12.962 1.505 1.00 0.00 N ATOM 107 CA LYS A 11 -1.767 11.802 2.105 1.00 0.00 C ATOM 108 C LYS A 11 -0.925 11.057 1.075 1.00 0.00 C ATOM 109 O LYS A 11 -1.202 11.081 -0.124 1.00 0.00 O ATOM 110 CB LYS A 11 -2.814 10.859 2.703 1.00 0.00 C ATOM 111 CG LYS A 11 -3.671 11.504 3.778 1.00 0.00 C ATOM 112 CD LYS A 11 -5.014 10.806 3.914 1.00 0.00 C ATOM 113 CE LYS A 11 -5.846 11.413 5.033 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.119 10.669 5.243 1.00 0.00 N ATOM 0 HA LYS A 11 -1.109 12.155 2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.461 10.495 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.309 9.990 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.145 11.472 4.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.829 12.555 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.560 10.878 2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.856 9.746 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.268 11.412 5.957 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.068 12.454 4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.658 11.113 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.682 10.691 4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.907 9.682 5.493 1.00 0.00 H new ATOM 128 N PRO A 12 0.129 10.377 1.551 1.00 0.00 N ATOM 129 CA PRO A 12 1.032 9.610 0.688 1.00 0.00 C ATOM 130 C PRO A 12 0.365 8.365 0.112 1.00 0.00 C ATOM 131 O PRO A 12 -0.248 8.415 -0.955 1.00 0.00 O ATOM 132 CB PRO A 12 2.174 9.217 1.629 1.00 0.00 C ATOM 133 CG PRO A 12 1.563 9.222 2.988 1.00 0.00 C ATOM 134 CD PRO A 12 0.519 10.304 2.969 1.00 0.00 C ATOM 0 HA PRO A 12 1.355 10.187 -0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.574 8.234 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.001 9.924 1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.118 8.254 3.219 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.314 9.418 3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.329 10.055 3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.918 11.254 3.325 1.00 0.00 H new ATOM 142 N TYR A 13 0.487 7.251 0.824 1.00 0.00 N ATOM 143 CA TYR A 13 -0.102 5.993 0.382 1.00 0.00 C ATOM 144 C TYR A 13 -1.231 5.563 1.314 1.00 0.00 C ATOM 145 O TYR A 13 -1.428 6.149 2.378 1.00 0.00 O ATOM 146 CB TYR A 13 0.966 4.900 0.317 1.00 0.00 C ATOM 147 CG TYR A 13 1.971 5.101 -0.794 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.063 5.943 -0.626 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.830 4.447 -2.012 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.984 6.130 -1.639 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.746 4.627 -3.030 1.00 0.00 C ATOM 152 CZ TYR A 13 3.821 5.469 -2.839 1.00 0.00 C ATOM 153 OH TYR A 13 4.737 5.652 -3.850 1.00 0.00 O ATOM 0 H TYR A 13 0.989 7.193 1.710 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.516 6.146 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.493 4.862 1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.478 3.934 0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.194 6.461 0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.989 3.786 -2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.826 6.790 -1.492 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.621 4.111 -3.970 1.00 0.00 H new ATOM 0 HH TYR A 13 4.478 5.115 -4.627 1.00 0.00 H new ATOM 163 N GLU A 14 -1.967 4.534 0.906 1.00 0.00 N ATOM 164 CA GLU A 14 -3.076 4.024 1.704 1.00 0.00 C ATOM 165 C GLU A 14 -3.175 2.506 1.592 1.00 0.00 C ATOM 166 O GLU A 14 -3.155 1.950 0.493 1.00 0.00 O ATOM 167 CB GLU A 14 -4.391 4.666 1.258 1.00 0.00 C ATOM 168 CG GLU A 14 -5.620 4.044 1.899 1.00 0.00 C ATOM 169 CD GLU A 14 -6.909 4.712 1.461 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.843 5.846 0.942 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.983 4.100 1.637 1.00 0.00 O ATOM 0 H GLU A 14 -1.815 4.037 0.028 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.889 4.282 2.746 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.366 5.729 1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.476 4.585 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.660 2.985 1.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.532 4.109 2.983 1.00 0.00 H new ATOM 178 N CYS A 15 -3.280 1.839 2.737 1.00 0.00 N ATOM 179 CA CYS A 15 -3.381 0.385 2.769 1.00 0.00 C ATOM 180 C CYS A 15 -4.797 -0.070 2.429 1.00 0.00 C ATOM 181 O CYS A 15 -5.733 0.730 2.421 1.00 0.00 O ATOM 182 CB CYS A 15 -2.981 -0.144 4.148 1.00 0.00 C ATOM 183 SG CYS A 15 -2.581 -1.921 4.175 1.00 0.00 S ATOM 0 H CYS A 15 -3.297 2.283 3.655 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.699 -0.018 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.117 0.417 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.795 0.045 4.848 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.635 -2.140 5.039 1.00 0.00 H new ATOM 188 N LYS A 16 -4.947 -1.360 2.148 1.00 0.00 N ATOM 189 CA LYS A 16 -6.248 -1.923 1.808 1.00 0.00 C ATOM 190 C LYS A 16 -6.830 -2.696 2.987 1.00 0.00 C ATOM 191 O LYS A 16 -8.019 -3.013 3.006 1.00 0.00 O ATOM 192 CB LYS A 16 -6.126 -2.844 0.592 1.00 0.00 C ATOM 193 CG LYS A 16 -5.764 -2.113 -0.690 1.00 0.00 C ATOM 194 CD LYS A 16 -6.091 -2.946 -1.918 1.00 0.00 C ATOM 195 CE LYS A 16 -5.628 -2.262 -3.195 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.177 -2.478 -3.446 1.00 0.00 N ATOM 0 H LYS A 16 -4.183 -2.036 2.149 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.921 -1.100 1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.369 -3.601 0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.071 -3.368 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.305 -1.168 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.701 -1.872 -0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.614 -3.923 -1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.166 -3.119 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.203 -2.642 -4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.830 -1.193 -3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.901 -1.996 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.626 -2.093 -2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.988 -3.497 -3.536 1.00 0.00 H new ATOM 210 N GLU A 17 -5.986 -2.995 3.969 1.00 0.00 N ATOM 211 CA GLU A 17 -6.419 -3.730 5.152 1.00 0.00 C ATOM 212 C GLU A 17 -6.623 -2.787 6.334 1.00 0.00 C ATOM 213 O GLU A 17 -7.735 -2.643 6.843 1.00 0.00 O ATOM 214 CB GLU A 17 -5.393 -4.806 5.515 1.00 0.00 C ATOM 215 CG GLU A 17 -4.802 -5.515 4.308 1.00 0.00 C ATOM 216 CD GLU A 17 -5.672 -6.656 3.818 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.352 -7.285 4.656 1.00 0.00 O ATOM 218 OE2 GLU A 17 -5.672 -6.920 2.598 1.00 0.00 O ATOM 0 H GLU A 17 -4.998 -2.740 3.969 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.371 -4.209 4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.586 -4.349 6.088 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.866 -5.543 6.163 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.664 -4.796 3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.815 -5.900 4.565 1.00 0.00 H new ATOM 225 N CYS A 18 -5.542 -2.147 6.766 1.00 0.00 N ATOM 226 CA CYS A 18 -5.600 -1.218 7.889 1.00 0.00 C ATOM 227 C CYS A 18 -5.776 0.217 7.399 1.00 0.00 C ATOM 228 O CYS A 18 -5.889 1.146 8.198 1.00 0.00 O ATOM 229 CB CYS A 18 -4.330 -1.328 8.735 1.00 0.00 C ATOM 230 SG CYS A 18 -2.828 -0.718 7.904 1.00 0.00 S ATOM 0 H CYS A 18 -4.614 -2.254 6.355 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.461 -1.482 8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.473 -0.769 9.660 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.180 -2.371 9.013 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.815 -1.133 6.672 1.00 0.00 H new ATOM 235 N ARG A 19 -5.798 0.388 6.082 1.00 0.00 N ATOM 236 CA ARG A 19 -5.959 1.709 5.486 1.00 0.00 C ATOM 237 C ARG A 19 -5.003 2.713 6.122 1.00 0.00 C ATOM 238 O ARG A 19 -5.324 3.894 6.255 1.00 0.00 O ATOM 239 CB ARG A 19 -7.403 2.191 5.644 1.00 0.00 C ATOM 240 CG ARG A 19 -8.423 1.295 4.961 1.00 0.00 C ATOM 241 CD ARG A 19 -8.900 0.187 5.887 1.00 0.00 C ATOM 242 NE ARG A 19 -10.174 -0.379 5.453 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.974 -1.083 6.246 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.633 -1.307 7.507 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.118 -1.565 5.777 1.00 0.00 N ATOM 0 H ARG A 19 -5.706 -0.371 5.407 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.723 1.632 4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.641 2.255 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.487 3.199 5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.275 1.893 4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.982 0.857 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.148 -0.601 5.926 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.004 0.580 6.899 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.466 -0.225 4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.754 -0.938 7.871 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.249 -1.848 8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.384 -1.395 4.807 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.732 -2.106 6.387 1.00 0.00 H new ATOM 259 N LYS A 20 -3.828 2.235 6.516 1.00 0.00 N ATOM 260 CA LYS A 20 -2.824 3.090 7.138 1.00 0.00 C ATOM 261 C LYS A 20 -1.945 3.754 6.083 1.00 0.00 C ATOM 262 O LYS A 20 -1.622 3.151 5.059 1.00 0.00 O ATOM 263 CB LYS A 20 -1.956 2.275 8.100 1.00 0.00 C ATOM 264 CG LYS A 20 -0.990 3.120 8.912 1.00 0.00 C ATOM 265 CD LYS A 20 -0.369 2.322 10.047 1.00 0.00 C ATOM 266 CE LYS A 20 0.564 3.181 10.887 1.00 0.00 C ATOM 267 NZ LYS A 20 0.654 2.693 12.291 1.00 0.00 N ATOM 0 H LYS A 20 -3.547 1.260 6.416 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.343 3.869 7.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.603 1.723 8.781 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.390 1.538 7.530 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.203 3.501 8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.515 3.985 9.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.157 1.913 10.679 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.183 1.476 9.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.558 3.183 10.439 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.210 4.212 10.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.299 3.305 12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.290 2.715 12.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.016 1.718 12.297 1.00 0.00 H new ATOM 281 N THR A 21 -1.558 4.999 6.340 1.00 0.00 N ATOM 282 CA THR A 21 -0.716 5.745 5.413 1.00 0.00 C ATOM 283 C THR A 21 0.762 5.525 5.714 1.00 0.00 C ATOM 284 O THR A 21 1.119 4.976 6.756 1.00 0.00 O ATOM 285 CB THR A 21 -1.020 7.254 5.468 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.893 7.731 6.812 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.422 7.543 4.952 1.00 0.00 C ATOM 0 H THR A 21 -1.814 5.513 7.183 1.00 0.00 H new ATOM 0 HA THR A 21 -0.940 5.373 4.413 1.00 0.00 H new ATOM 0 HB THR A 21 -0.302 7.770 4.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.086 8.691 6.838 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.614 8.615 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.506 7.206 3.919 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.152 7.016 5.566 1.00 0.00 H new ATOM 295 N PHE A 22 1.619 5.956 4.794 1.00 0.00 N ATOM 296 CA PHE A 22 3.060 5.805 4.961 1.00 0.00 C ATOM 297 C PHE A 22 3.811 6.915 4.231 1.00 0.00 C ATOM 298 O PHE A 22 3.909 6.908 3.003 1.00 0.00 O ATOM 299 CB PHE A 22 3.514 4.440 4.443 1.00 0.00 C ATOM 300 CG PHE A 22 2.835 3.284 5.122 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.553 2.906 4.757 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.479 2.577 6.125 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.926 1.843 5.380 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.856 1.514 6.750 1.00 0.00 C ATOM 305 CZ PHE A 22 1.578 1.147 6.378 1.00 0.00 C ATOM 0 H PHE A 22 1.341 6.413 3.925 1.00 0.00 H new ATOM 0 HA PHE A 22 3.287 5.876 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.322 4.385 3.371 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.592 4.349 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.038 3.448 3.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.478 2.860 6.421 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.073 1.557 5.086 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.369 0.970 7.530 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.089 0.317 6.867 1.00 0.00 H new ATOM 315 N ILE A 23 4.338 7.866 4.994 1.00 0.00 N ATOM 316 CA ILE A 23 5.081 8.981 4.421 1.00 0.00 C ATOM 317 C ILE A 23 5.860 8.545 3.184 1.00 0.00 C ATOM 318 O ILE A 23 5.782 9.182 2.134 1.00 0.00 O ATOM 319 CB ILE A 23 6.060 9.591 5.442 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.336 9.896 6.755 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.698 10.850 4.876 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.358 8.747 7.738 1.00 0.00 C ATOM 0 H ILE A 23 4.264 7.887 6.011 1.00 0.00 H new ATOM 0 HA ILE A 23 4.347 9.736 4.138 1.00 0.00 H new ATOM 0 HB ILE A 23 6.850 8.868 5.645 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.795 10.769 7.219 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.300 10.158 6.537 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.387 11.270 5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.243 10.604 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.922 11.580 4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.826 9.034 8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.873 7.878 7.293 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.390 8.499 7.985 1.00 0.00 H new ATOM 334 N GLN A 24 6.608 7.455 3.317 1.00 0.00 N ATOM 335 CA GLN A 24 7.400 6.934 2.210 1.00 0.00 C ATOM 336 C GLN A 24 6.736 5.705 1.596 1.00 0.00 C ATOM 337 O GLN A 24 5.693 5.251 2.068 1.00 0.00 O ATOM 338 CB GLN A 24 8.811 6.581 2.685 1.00 0.00 C ATOM 339 CG GLN A 24 9.721 7.789 2.838 1.00 0.00 C ATOM 340 CD GLN A 24 10.086 8.416 1.507 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.659 7.951 0.450 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.879 9.480 1.551 1.00 0.00 N ATOM 0 H GLN A 24 6.682 6.916 4.180 1.00 0.00 H new ATOM 0 HA GLN A 24 7.464 7.710 1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.744 6.063 3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.261 5.885 1.977 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.228 8.534 3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.632 7.490 3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.210 9.832 2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.157 9.945 0.687 1.00 0.00 H new ATOM 351 N ILE A 25 7.346 5.173 0.543 1.00 0.00 N ATOM 352 CA ILE A 25 6.814 3.997 -0.134 1.00 0.00 C ATOM 353 C ILE A 25 7.382 2.714 0.463 1.00 0.00 C ATOM 354 O ILE A 25 6.667 1.728 0.638 1.00 0.00 O ATOM 355 CB ILE A 25 7.122 4.028 -1.643 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.142 3.134 -2.405 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.556 3.589 -1.899 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.117 1.705 -1.910 1.00 0.00 C ATOM 0 H ILE A 25 8.209 5.538 0.140 1.00 0.00 H new ATOM 0 HA ILE A 25 5.733 4.014 0.008 1.00 0.00 H new ATOM 0 HB ILE A 25 7.005 5.051 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.140 3.556 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.405 3.139 -3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.759 3.616 -2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.240 4.262 -1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.697 2.574 -1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.400 1.129 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.109 1.266 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.824 1.689 -0.860 1.00 0.00 H new ATOM 370 N GLY A 26 8.674 2.736 0.778 1.00 0.00 N ATOM 371 CA GLY A 26 9.316 1.569 1.354 1.00 0.00 C ATOM 372 C GLY A 26 8.662 1.128 2.649 1.00 0.00 C ATOM 373 O GLY A 26 8.304 -0.040 2.805 1.00 0.00 O ATOM 0 H GLY A 26 9.287 3.541 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.284 0.749 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.367 1.790 1.538 1.00 0.00 H new ATOM 377 N HIS A 27 8.508 2.063 3.581 1.00 0.00 N ATOM 378 CA HIS A 27 7.893 1.764 4.869 1.00 0.00 C ATOM 379 C HIS A 27 6.615 0.952 4.686 1.00 0.00 C ATOM 380 O HIS A 27 6.242 0.157 5.551 1.00 0.00 O ATOM 381 CB HIS A 27 7.586 3.057 5.625 1.00 0.00 C ATOM 382 CG HIS A 27 8.711 3.523 6.497 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.584 3.698 7.859 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.990 3.848 6.195 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.736 4.113 8.356 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.606 4.212 7.367 1.00 0.00 N ATOM 0 H HIS A 27 8.801 3.034 3.468 1.00 0.00 H new ATOM 0 HA HIS A 27 8.599 1.171 5.451 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.346 3.840 4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.699 2.907 6.240 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.442 3.825 5.214 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.933 4.334 9.395 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.577 4.510 7.459 1.00 0.00 H new ATOM 394 N LEU A 28 5.946 1.157 3.557 1.00 0.00 N ATOM 395 CA LEU A 28 4.708 0.445 3.260 1.00 0.00 C ATOM 396 C LEU A 28 5.000 -0.931 2.670 1.00 0.00 C ATOM 397 O LEU A 28 4.401 -1.928 3.071 1.00 0.00 O ATOM 398 CB LEU A 28 3.849 1.257 2.289 1.00 0.00 C ATOM 399 CG LEU A 28 2.692 0.507 1.628 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.633 0.146 2.658 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.087 1.341 0.508 1.00 0.00 C ATOM 0 H LEU A 28 6.240 1.811 2.832 1.00 0.00 H new ATOM 0 HA LEU A 28 4.162 0.312 4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.441 2.114 2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.496 1.650 1.505 1.00 0.00 H new ATOM 0 HG LEU A 28 3.081 -0.416 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.817 -0.387 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.074 -0.490 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.248 1.056 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.265 0.792 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.713 2.280 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.849 1.549 -0.243 1.00 0.00 H new ATOM 413 N ASN A 29 5.925 -0.977 1.718 1.00 0.00 N ATOM 414 CA ASN A 29 6.297 -2.232 1.074 1.00 0.00 C ATOM 415 C ASN A 29 6.460 -3.345 2.104 1.00 0.00 C ATOM 416 O ASN A 29 5.935 -4.444 1.931 1.00 0.00 O ATOM 417 CB ASN A 29 7.597 -2.058 0.285 1.00 0.00 C ATOM 418 CG ASN A 29 7.350 -1.628 -1.148 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.154 -0.688 -1.631 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.447 -2.136 -1.814 1.00 0.00 N flip ATOM 0 H ASN A 29 6.431 -0.161 1.375 1.00 0.00 H new ATOM 0 HA ASN A 29 5.497 -2.511 0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.224 -1.317 0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.150 -2.997 0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.853 -2.856 -1.402 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.294 -1.837 -2.777 1.00 0.00 H new ATOM 427 N GLN A 30 7.190 -3.050 3.175 1.00 0.00 N ATOM 428 CA GLN A 30 7.421 -4.027 4.233 1.00 0.00 C ATOM 429 C GLN A 30 6.156 -4.248 5.056 1.00 0.00 C ATOM 430 O GLN A 30 5.778 -5.386 5.338 1.00 0.00 O ATOM 431 CB GLN A 30 8.560 -3.564 5.143 1.00 0.00 C ATOM 432 CG GLN A 30 8.992 -4.610 6.158 1.00 0.00 C ATOM 433 CD GLN A 30 9.540 -5.864 5.506 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.829 -5.880 4.309 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.686 -6.925 6.292 1.00 0.00 N ATOM 0 H GLN A 30 7.631 -2.144 3.333 1.00 0.00 H new ATOM 0 HA GLN A 30 7.699 -4.972 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.417 -3.291 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.248 -2.664 5.672 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.752 -4.183 6.813 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.142 -4.874 6.787 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.434 -6.867 7.279 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.050 -7.797 5.909 1.00 0.00 H new ATOM 444 N HIS A 31 5.505 -3.154 5.438 1.00 0.00 N ATOM 445 CA HIS A 31 4.281 -3.229 6.228 1.00 0.00 C ATOM 446 C HIS A 31 3.319 -4.259 5.643 1.00 0.00 C ATOM 447 O HIS A 31 2.887 -5.182 6.333 1.00 0.00 O ATOM 448 CB HIS A 31 3.604 -1.860 6.290 1.00 0.00 C ATOM 449 CG HIS A 31 2.142 -1.928 6.606 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.654 -2.041 7.890 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.059 -1.898 5.795 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.334 -2.078 7.856 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.053 -1.993 6.595 1.00 0.00 N ATOM 0 H HIS A 31 5.804 -2.205 5.213 1.00 0.00 H new ATOM 0 HA HIS A 31 4.549 -3.540 7.238 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.102 -1.251 7.045 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.737 -1.354 5.334 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.223 -2.089 8.735 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.068 -1.815 4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.318 -2.163 8.713 1.00 0.00 H new