USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 120:sc= 0.362 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -0.717 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.72! X(o=-7.6!,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.54! C(o=-7.6!,f=-8.2!) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0969 K(o=-0.097,f=-2!) USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0997) USER MOD Single : A 27 ASN : amide:sc= -1.67 K(o=-1.7,f=-2.5) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.597 -9.025 -3.459 1.00 0.00 N ATOM 88 CA GLU A 10 -9.177 -9.320 -3.613 1.00 0.00 C ATOM 89 C GLU A 10 -8.449 -8.158 -4.283 1.00 0.00 C ATOM 90 O GLU A 10 -9.072 -7.195 -4.731 1.00 0.00 O ATOM 91 CB GLU A 10 -8.986 -10.597 -4.434 1.00 0.00 C ATOM 92 CG GLU A 10 -9.046 -11.869 -3.605 1.00 0.00 C ATOM 93 CD GLU A 10 -8.477 -13.069 -4.336 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.249 -13.100 -4.560 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.260 -13.978 -4.684 1.00 0.00 O ATOM 0 HA GLU A 10 -8.753 -9.467 -2.620 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.754 -10.640 -5.206 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.024 -10.551 -4.944 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.495 -11.719 -2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.082 -12.072 -3.332 1.00 0.00 H new ATOM 102 N LYS A 11 -7.126 -8.255 -4.347 1.00 0.00 N ATOM 103 CA LYS A 11 -6.311 -7.214 -4.962 1.00 0.00 C ATOM 104 C LYS A 11 -5.593 -7.744 -6.199 1.00 0.00 C ATOM 105 O LYS A 11 -4.678 -8.563 -6.113 1.00 0.00 O ATOM 106 CB LYS A 11 -5.288 -6.678 -3.957 1.00 0.00 C ATOM 107 CG LYS A 11 -5.905 -6.223 -2.646 1.00 0.00 C ATOM 108 CD LYS A 11 -4.897 -6.268 -1.510 1.00 0.00 C ATOM 109 CE LYS A 11 -5.261 -5.291 -0.403 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.295 -5.850 0.512 1.00 0.00 N ATOM 0 H LYS A 11 -6.595 -9.045 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.972 -6.403 -5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.551 -7.455 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.753 -5.842 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.286 -5.208 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.756 -6.859 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.850 -7.278 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.904 -6.032 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.367 -5.040 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.628 -4.364 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.516 -5.154 1.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.157 -6.066 -0.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.935 -6.721 0.952 1.00 0.00 H new ATOM 124 N PRO A 12 -6.016 -7.267 -7.379 1.00 0.00 N ATOM 125 CA PRO A 12 -5.426 -7.678 -8.657 1.00 0.00 C ATOM 126 C PRO A 12 -4.008 -7.146 -8.838 1.00 0.00 C ATOM 127 O PRO A 12 -3.159 -7.808 -9.435 1.00 0.00 O ATOM 128 CB PRO A 12 -6.366 -7.062 -9.696 1.00 0.00 C ATOM 129 CG PRO A 12 -6.984 -5.897 -9.004 1.00 0.00 C ATOM 130 CD PRO A 12 -7.102 -6.289 -7.558 1.00 0.00 C ATOM 0 HA PRO A 12 -5.335 -8.761 -8.735 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.821 -6.750 -10.587 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.122 -7.777 -10.019 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.369 -5.004 -9.117 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.962 -5.666 -9.427 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.982 -5.430 -6.898 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.076 -6.726 -7.338 1.00 0.00 H new ATOM 138 N TYR A 13 -3.760 -5.949 -8.320 1.00 0.00 N ATOM 139 CA TYR A 13 -2.446 -5.327 -8.427 1.00 0.00 C ATOM 140 C TYR A 13 -1.494 -5.879 -7.369 1.00 0.00 C ATOM 141 O TYR A 13 -1.806 -5.879 -6.178 1.00 0.00 O ATOM 142 CB TYR A 13 -2.563 -3.809 -8.281 1.00 0.00 C ATOM 143 CG TYR A 13 -3.676 -3.206 -9.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.961 -3.081 -8.592 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.444 -2.759 -10.402 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.981 -2.531 -9.343 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.458 -2.206 -11.160 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.725 -2.095 -10.626 1.00 0.00 C ATOM 149 OH TYR A 13 -6.739 -1.545 -11.377 1.00 0.00 O ATOM 0 H TYR A 13 -4.452 -5.390 -7.821 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.041 -5.560 -9.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.727 -3.565 -7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.617 -3.351 -8.571 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.165 -3.420 -7.587 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.453 -2.845 -10.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.974 -2.443 -8.928 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.260 -1.863 -12.165 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.392 -1.288 -12.257 1.00 0.00 H new ATOM 159 N ARG A 14 -0.333 -6.348 -7.814 1.00 0.00 N ATOM 160 CA ARG A 14 0.664 -6.904 -6.908 1.00 0.00 C ATOM 161 C ARG A 14 2.043 -6.316 -7.190 1.00 0.00 C ATOM 162 O ARG A 14 2.558 -6.419 -8.304 1.00 0.00 O ATOM 163 CB ARG A 14 0.711 -8.427 -7.038 1.00 0.00 C ATOM 164 CG ARG A 14 1.098 -9.137 -5.752 1.00 0.00 C ATOM 165 CD ARG A 14 0.900 -10.641 -5.864 1.00 0.00 C ATOM 166 NE ARG A 14 1.171 -11.325 -4.602 1.00 0.00 N ATOM 167 CZ ARG A 14 2.386 -11.693 -4.211 1.00 0.00 C ATOM 168 NH1 ARG A 14 3.437 -11.444 -4.981 1.00 0.00 N ATOM 169 NH2 ARG A 14 2.552 -12.311 -3.049 1.00 0.00 N ATOM 0 H ARG A 14 -0.060 -6.354 -8.797 1.00 0.00 H new ATOM 0 HA ARG A 14 0.378 -6.642 -5.889 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.266 -8.786 -7.361 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.423 -8.695 -7.819 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.140 -8.923 -5.516 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.499 -8.751 -4.927 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.123 -10.849 -6.177 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.557 -11.036 -6.639 1.00 0.00 H new ATOM 0 HE ARG A 14 0.384 -11.531 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.313 -10.969 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.369 -11.727 -4.679 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.746 -12.504 -2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.486 -12.593 -2.750 1.00 0.00 H new ATOM 183 N CYS A 15 2.637 -5.697 -6.175 1.00 0.00 N ATOM 184 CA CYS A 15 3.956 -5.091 -6.313 1.00 0.00 C ATOM 185 C CYS A 15 4.939 -6.068 -6.952 1.00 0.00 C ATOM 186 O CYS A 15 4.775 -7.283 -6.854 1.00 0.00 O ATOM 187 CB CYS A 15 4.479 -4.643 -4.947 1.00 0.00 C ATOM 188 SG CYS A 15 6.252 -4.225 -4.932 1.00 0.00 S ATOM 0 H CYS A 15 2.225 -5.602 -5.247 1.00 0.00 H new ATOM 0 HA CYS A 15 3.863 -4.220 -6.962 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.909 -3.774 -4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.297 -5.436 -4.222 1.00 0.00 H new ATOM 0 HG CYS A 15 6.402 -2.984 -4.574 1.00 0.00 H new ATOM 193 N GLY A 16 5.962 -5.527 -7.606 1.00 0.00 N ATOM 194 CA GLY A 16 6.957 -6.364 -8.250 1.00 0.00 C ATOM 195 C GLY A 16 8.225 -6.492 -7.431 1.00 0.00 C ATOM 196 O GLY A 16 8.899 -7.521 -7.476 1.00 0.00 O ATOM 0 H GLY A 16 6.119 -4.524 -7.701 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.537 -7.355 -8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.200 -5.947 -9.227 1.00 0.00 H new ATOM 200 N GLU A 17 8.553 -5.444 -6.681 1.00 0.00 N ATOM 201 CA GLU A 17 9.751 -5.445 -5.850 1.00 0.00 C ATOM 202 C GLU A 17 9.666 -6.523 -4.774 1.00 0.00 C ATOM 203 O GLU A 17 10.431 -7.487 -4.783 1.00 0.00 O ATOM 204 CB GLU A 17 9.949 -4.074 -5.200 1.00 0.00 C ATOM 205 CG GLU A 17 11.406 -3.722 -4.953 1.00 0.00 C ATOM 206 CD GLU A 17 12.249 -3.807 -6.210 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.913 -3.119 -7.196 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.243 -4.562 -6.208 1.00 0.00 O ATOM 0 H GLU A 17 8.006 -4.584 -6.632 1.00 0.00 H new ATOM 0 HA GLU A 17 10.606 -5.662 -6.490 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.503 -3.311 -5.838 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.412 -4.050 -4.252 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.468 -2.713 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.815 -4.395 -4.199 1.00 0.00 H new ATOM 215 N CYS A 18 8.730 -6.352 -3.846 1.00 0.00 N ATOM 216 CA CYS A 18 8.544 -7.307 -2.761 1.00 0.00 C ATOM 217 C CYS A 18 7.469 -8.330 -3.116 1.00 0.00 C ATOM 218 O CYS A 18 7.625 -9.524 -2.861 1.00 0.00 O ATOM 219 CB CYS A 18 8.164 -6.578 -1.470 1.00 0.00 C ATOM 220 SG CYS A 18 6.616 -5.625 -1.583 1.00 0.00 S ATOM 0 H CYS A 18 8.088 -5.560 -3.824 1.00 0.00 H new ATOM 0 HA CYS A 18 9.486 -7.834 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.070 -7.309 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.974 -5.903 -1.194 1.00 0.00 H new ATOM 0 HG CYS A 18 6.487 -5.148 -2.785 1.00 0.00 H new ATOM 225 N GLY A 19 6.377 -7.853 -3.705 1.00 0.00 N ATOM 226 CA GLY A 19 5.292 -8.739 -4.086 1.00 0.00 C ATOM 227 C GLY A 19 3.996 -8.408 -3.372 1.00 0.00 C ATOM 228 O GLY A 19 3.061 -9.208 -3.363 1.00 0.00 O ATOM 0 H GLY A 19 6.224 -6.869 -3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.136 -8.676 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.573 -9.769 -3.864 1.00 0.00 H new ATOM 232 N LYS A 20 3.940 -7.224 -2.770 1.00 0.00 N ATOM 233 CA LYS A 20 2.750 -6.788 -2.049 1.00 0.00 C ATOM 234 C LYS A 20 1.542 -6.727 -2.980 1.00 0.00 C ATOM 235 O LYS A 20 1.644 -7.039 -4.166 1.00 0.00 O ATOM 236 CB LYS A 20 2.987 -5.416 -1.414 1.00 0.00 C ATOM 237 CG LYS A 20 3.494 -5.487 0.016 1.00 0.00 C ATOM 238 CD LYS A 20 3.041 -4.286 0.828 1.00 0.00 C ATOM 239 CE LYS A 20 3.015 -4.598 2.317 1.00 0.00 C ATOM 240 NZ LYS A 20 4.332 -4.337 2.961 1.00 0.00 N ATOM 0 H LYS A 20 4.705 -6.550 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 20 2.545 -7.515 -1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.707 -4.865 -2.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.055 -4.851 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.133 -6.402 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.583 -5.537 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.711 -3.446 0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.047 -3.979 0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.248 -3.994 2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.739 -5.642 2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.273 -4.562 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.060 -4.932 2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.584 -3.335 2.843 1.00 0.00 H new ATOM 254 N ALA A 21 0.400 -6.322 -2.434 1.00 0.00 N ATOM 255 CA ALA A 21 -0.825 -6.217 -3.216 1.00 0.00 C ATOM 256 C ALA A 21 -1.688 -5.058 -2.730 1.00 0.00 C ATOM 257 O ALA A 21 -1.541 -4.591 -1.601 1.00 0.00 O ATOM 258 CB ALA A 21 -1.606 -7.522 -3.152 1.00 0.00 C ATOM 0 H ALA A 21 0.298 -6.061 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.550 -6.022 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.519 -7.429 -3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.996 -8.331 -3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.863 -7.742 -2.116 1.00 0.00 H new ATOM 264 N PHE A 22 -2.589 -4.596 -3.591 1.00 0.00 N ATOM 265 CA PHE A 22 -3.475 -3.489 -3.251 1.00 0.00 C ATOM 266 C PHE A 22 -4.711 -3.487 -4.145 1.00 0.00 C ATOM 267 O PHE A 22 -4.630 -3.786 -5.336 1.00 0.00 O ATOM 268 CB PHE A 22 -2.735 -2.156 -3.381 1.00 0.00 C ATOM 269 CG PHE A 22 -1.453 -2.103 -2.600 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.301 -2.693 -3.093 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.401 -1.464 -1.372 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.881 -2.646 -2.377 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.223 -1.413 -0.651 1.00 0.00 C ATOM 274 CZ PHE A 22 0.919 -2.006 -1.154 1.00 0.00 C ATOM 0 H PHE A 22 -2.725 -4.971 -4.530 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.796 -3.618 -2.217 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.518 -1.971 -4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.390 -1.352 -3.045 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.326 -3.196 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.291 -1.000 -0.973 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.773 -3.109 -2.773 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.195 -0.910 0.304 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.840 -1.969 -0.591 1.00 0.00 H new ATOM 284 N ALA A 23 -5.856 -3.147 -3.561 1.00 0.00 N ATOM 285 CA ALA A 23 -7.109 -3.104 -4.304 1.00 0.00 C ATOM 286 C ALA A 23 -7.060 -2.048 -5.404 1.00 0.00 C ATOM 287 O ALA A 23 -7.598 -2.248 -6.492 1.00 0.00 O ATOM 288 CB ALA A 23 -8.273 -2.833 -3.362 1.00 0.00 C ATOM 0 H ALA A 23 -5.941 -2.897 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.256 -4.076 -4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.202 -2.804 -3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.329 -3.626 -2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.122 -1.875 -2.864 1.00 0.00 H new ATOM 294 N GLN A 24 -6.411 -0.926 -5.111 1.00 0.00 N ATOM 295 CA GLN A 24 -6.294 0.161 -6.076 1.00 0.00 C ATOM 296 C GLN A 24 -4.831 0.433 -6.414 1.00 0.00 C ATOM 297 O GLN A 24 -3.930 0.068 -5.659 1.00 0.00 O ATOM 298 CB GLN A 24 -6.947 1.431 -5.527 1.00 0.00 C ATOM 299 CG GLN A 24 -8.463 1.430 -5.634 1.00 0.00 C ATOM 300 CD GLN A 24 -9.131 0.771 -4.443 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.537 0.653 -3.370 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.374 0.339 -4.624 1.00 0.00 N ATOM 0 H GLN A 24 -5.959 -0.746 -4.215 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.810 -0.139 -6.988 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.665 1.552 -4.481 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.554 2.294 -6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.818 2.457 -5.723 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.759 0.910 -6.545 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.828 0.457 -5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.874 -0.111 -3.857 1.00 0.00 H new ATOM 311 N LYS A 25 -4.603 1.076 -7.554 1.00 0.00 N ATOM 312 CA LYS A 25 -3.250 1.398 -7.993 1.00 0.00 C ATOM 313 C LYS A 25 -2.631 2.472 -7.105 1.00 0.00 C ATOM 314 O LYS A 25 -1.533 2.298 -6.577 1.00 0.00 O ATOM 315 CB LYS A 25 -3.263 1.870 -9.449 1.00 0.00 C ATOM 316 CG LYS A 25 -3.152 0.739 -10.456 1.00 0.00 C ATOM 317 CD LYS A 25 -1.808 0.036 -10.361 1.00 0.00 C ATOM 318 CE LYS A 25 -0.661 1.034 -10.306 1.00 0.00 C ATOM 319 NZ LYS A 25 0.586 0.477 -10.899 1.00 0.00 N ATOM 0 H LYS A 25 -5.338 1.385 -8.191 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.645 0.495 -7.916 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.184 2.422 -9.635 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.438 2.566 -9.604 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.953 0.019 -10.286 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.287 1.133 -11.463 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.787 -0.593 -9.471 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.679 -0.622 -11.220 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.943 1.942 -10.840 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.476 1.318 -9.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.402 1.038 -10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.704 -0.510 -10.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.524 0.514 -11.936 1.00 0.00 H new ATOM 333 N ALA A 26 -3.343 3.583 -6.944 1.00 0.00 N ATOM 334 CA ALA A 26 -2.865 4.684 -6.117 1.00 0.00 C ATOM 335 C ALA A 26 -2.257 4.169 -4.816 1.00 0.00 C ATOM 336 O ALA A 26 -1.292 4.734 -4.305 1.00 0.00 O ATOM 337 CB ALA A 26 -3.998 5.655 -5.824 1.00 0.00 C ATOM 0 H ALA A 26 -4.253 3.744 -7.376 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.086 5.209 -6.669 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.626 6.472 -5.206 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.385 6.056 -6.761 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.796 5.134 -5.295 1.00 0.00 H new ATOM 343 N ASN A 27 -2.831 3.094 -4.285 1.00 0.00 N ATOM 344 CA ASN A 27 -2.346 2.504 -3.042 1.00 0.00 C ATOM 345 C ASN A 27 -1.034 1.760 -3.269 1.00 0.00 C ATOM 346 O ASN A 27 -0.173 1.715 -2.389 1.00 0.00 O ATOM 347 CB ASN A 27 -3.393 1.550 -2.464 1.00 0.00 C ATOM 348 CG ASN A 27 -3.120 1.202 -1.014 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.122 1.634 -0.438 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.009 0.417 -0.416 1.00 0.00 N ATOM 0 H ASN A 27 -3.632 2.614 -4.696 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.167 3.311 -2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.380 2.005 -2.546 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.414 0.635 -3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.878 0.149 0.560 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.822 0.082 -0.932 1.00 0.00 H new ATOM 357 N LEU A 28 -0.886 1.179 -4.455 1.00 0.00 N ATOM 358 CA LEU A 28 0.322 0.438 -4.798 1.00 0.00 C ATOM 359 C LEU A 28 1.444 1.385 -5.208 1.00 0.00 C ATOM 360 O LEU A 28 2.546 1.336 -4.659 1.00 0.00 O ATOM 361 CB LEU A 28 0.033 -0.549 -5.931 1.00 0.00 C ATOM 362 CG LEU A 28 1.240 -0.992 -6.759 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.185 -1.835 -5.916 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.788 -1.765 -7.990 1.00 0.00 C ATOM 0 H LEU A 28 -1.588 1.207 -5.195 1.00 0.00 H new ATOM 0 HA LEU A 28 0.643 -0.115 -3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.434 -1.436 -5.503 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.697 -0.097 -6.603 1.00 0.00 H new ATOM 0 HG LEU A 28 1.776 -0.102 -7.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.038 -2.141 -6.522 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.535 -1.249 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.660 -2.719 -5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.660 -2.072 -8.567 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.229 -2.648 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.151 -1.129 -8.605 1.00 0.00 H new ATOM 376 N THR A 29 1.158 2.251 -6.176 1.00 0.00 N ATOM 377 CA THR A 29 2.142 3.211 -6.659 1.00 0.00 C ATOM 378 C THR A 29 2.827 3.926 -5.500 1.00 0.00 C ATOM 379 O THR A 29 4.047 4.091 -5.495 1.00 0.00 O ATOM 380 CB THR A 29 1.497 4.259 -7.585 1.00 0.00 C ATOM 381 OG1 THR A 29 1.058 3.637 -8.798 1.00 0.00 O ATOM 382 CG2 THR A 29 2.480 5.374 -7.907 1.00 0.00 C ATOM 0 H THR A 29 0.252 2.307 -6.641 1.00 0.00 H new ATOM 0 HA THR A 29 2.884 2.646 -7.223 1.00 0.00 H new ATOM 0 HB THR A 29 0.640 4.690 -7.068 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.648 4.310 -9.381 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.002 6.102 -8.562 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.789 5.864 -6.984 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.354 4.956 -8.406 1.00 0.00 H new ATOM 390 N GLN A 30 2.035 4.348 -4.520 1.00 0.00 N ATOM 391 CA GLN A 30 2.567 5.046 -3.355 1.00 0.00 C ATOM 392 C GLN A 30 3.437 4.118 -2.515 1.00 0.00 C ATOM 393 O GLN A 30 4.379 4.560 -1.857 1.00 0.00 O ATOM 394 CB GLN A 30 1.425 5.604 -2.503 1.00 0.00 C ATOM 395 CG GLN A 30 0.699 4.544 -1.690 1.00 0.00 C ATOM 396 CD GLN A 30 -0.304 5.138 -0.720 1.00 0.00 C ATOM 397 OE1 GLN A 30 -1.099 6.004 -1.085 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.270 4.674 0.523 1.00 0.00 N ATOM 0 H GLN A 30 1.023 4.219 -4.509 1.00 0.00 H new ATOM 0 HA GLN A 30 3.184 5.872 -3.708 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.823 6.360 -1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.708 6.105 -3.154 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.184 3.862 -2.367 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.429 3.953 -1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.406 3.955 0.781 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.920 5.036 1.220 1.00 0.00 H new ATOM 407 N HIS A 31 3.116 2.828 -2.541 1.00 0.00 N ATOM 408 CA HIS A 31 3.870 1.837 -1.782 1.00 0.00 C ATOM 409 C HIS A 31 5.266 1.650 -2.368 1.00 0.00 C ATOM 410 O HIS A 31 6.248 1.544 -1.633 1.00 0.00 O ATOM 411 CB HIS A 31 3.127 0.501 -1.769 1.00 0.00 C ATOM 412 CG HIS A 31 4.034 -0.689 -1.704 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.442 -1.262 -0.518 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.612 -1.416 -2.689 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.232 -2.288 -0.775 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.352 -2.403 -2.085 1.00 0.00 N ATOM 0 H HIS A 31 2.339 2.445 -3.079 1.00 0.00 H new ATOM 0 HA HIS A 31 3.970 2.199 -0.759 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.451 0.479 -0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.510 0.429 -2.665 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.510 -1.251 -3.751 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.700 -2.925 -0.039 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.905 -3.110 -2.570 1.00 0.00 H new ATOM 424 N GLN A 32 5.345 1.609 -3.694 1.00 0.00 N ATOM 425 CA GLN A 32 6.621 1.433 -4.377 1.00 0.00 C ATOM 426 C GLN A 32 7.630 2.485 -3.926 1.00 0.00 C ATOM 427 O GLN A 32 8.838 2.306 -4.079 1.00 0.00 O ATOM 428 CB GLN A 32 6.428 1.512 -5.893 1.00 0.00 C ATOM 429 CG GLN A 32 5.286 0.650 -6.406 1.00 0.00 C ATOM 430 CD GLN A 32 5.336 0.448 -7.907 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.545 1.395 -8.666 1.00 0.00 O ATOM 432 NE2 GLN A 32 5.144 -0.791 -8.345 1.00 0.00 N ATOM 0 H GLN A 32 4.541 1.695 -4.316 1.00 0.00 H new ATOM 0 HA GLN A 32 7.010 0.448 -4.118 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.244 2.549 -6.174 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.352 1.207 -6.385 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.318 -0.321 -5.911 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.337 1.114 -6.137 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.974 -1.546 -7.681 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.167 -0.987 -9.346 1.00 0.00 H new ATOM 441 N ARG A 33 7.125 3.582 -3.371 1.00 0.00 N ATOM 442 CA ARG A 33 7.982 4.663 -2.899 1.00 0.00 C ATOM 443 C ARG A 33 8.904 4.178 -1.784 1.00 0.00 C ATOM 444 O ARG A 33 9.921 4.807 -1.490 1.00 0.00 O ATOM 445 CB ARG A 33 7.134 5.834 -2.401 1.00 0.00 C ATOM 446 CG ARG A 33 6.057 6.266 -3.383 1.00 0.00 C ATOM 447 CD ARG A 33 6.660 6.831 -4.659 1.00 0.00 C ATOM 448 NE ARG A 33 7.095 8.215 -4.493 1.00 0.00 N ATOM 449 CZ ARG A 33 7.265 9.059 -5.505 1.00 0.00 C ATOM 450 NH1 ARG A 33 7.038 8.661 -6.749 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.663 10.303 -5.273 1.00 0.00 N ATOM 0 H ARG A 33 6.127 3.746 -3.237 1.00 0.00 H new ATOM 0 HA ARG A 33 8.596 4.998 -3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.664 5.556 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.787 6.682 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.422 5.414 -3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.419 7.017 -2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.509 6.218 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.925 6.776 -5.462 1.00 0.00 H new ATOM 0 HE ARG A 33 7.278 8.552 -3.548 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.732 7.705 -6.931 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.169 9.311 -7.524 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.839 10.612 -4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.793 10.950 -6.051 1.00 0.00 H new ATOM 465 N ILE A 34 8.541 3.059 -1.168 1.00 0.00 N ATOM 466 CA ILE A 34 9.336 2.490 -0.086 1.00 0.00 C ATOM 467 C ILE A 34 10.629 1.879 -0.616 1.00 0.00 C ATOM 468 O ILE A 34 11.672 1.947 0.034 1.00 0.00 O ATOM 469 CB ILE A 34 8.550 1.413 0.684 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.521 0.106 -0.111 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.136 1.895 0.974 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.873 -1.040 0.635 1.00 0.00 C ATOM 0 H ILE A 34 7.702 2.528 -1.399 1.00 0.00 H new ATOM 0 HA ILE A 34 9.576 3.308 0.593 1.00 0.00 H new ATOM 0 HB ILE A 34 9.051 1.227 1.634 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.985 0.270 -1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.541 -0.173 -0.374 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.593 1.123 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.177 2.803 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.624 2.105 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.887 -1.934 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.423 -1.231 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.842 -0.781 0.875 1.00 0.00 H new ATOM 484 N HIS A 35 10.552 1.283 -1.802 1.00 0.00 N ATOM 485 CA HIS A 35 11.717 0.662 -2.422 1.00 0.00 C ATOM 486 C HIS A 35 12.618 1.713 -3.063 1.00 0.00 C ATOM 487 O HIS A 35 13.824 1.749 -2.815 1.00 0.00 O ATOM 488 CB HIS A 35 11.279 -0.360 -3.472 1.00 0.00 C ATOM 489 CG HIS A 35 10.308 -1.374 -2.951 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.608 -2.248 -1.927 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.035 -1.651 -3.318 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.563 -3.019 -1.688 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.594 -2.677 -2.518 1.00 0.00 N ATOM 0 H HIS A 35 9.696 1.217 -2.352 1.00 0.00 H new ATOM 0 HA HIS A 35 12.283 0.151 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.827 0.166 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.160 -0.875 -3.855 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.498 -2.292 -1.431 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.471 -1.157 -4.095 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.510 -3.797 -0.941 1.00 0.00 H new