USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 173 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 145:sc= 1.94 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 15 CYS SG : rot -50:sc= 1.39 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.225 K(o=3.4,f=-1.2) USER MOD Set 1.5: A 29 MET CE :methyl 153:sc= -0.133 (180deg=-0.0756) USER MOD Set 2.1: A 21 SER OG : rot -113:sc= 0.0069 USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0.00637 USER MOD Set 3.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 19 THR OG1 : rot 70:sc= 0.681 USER MOD Set 3.3: A 24 ASN : amide:sc= 0.788 K(o=1.5,f=0.91) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.23 (180deg=1.18) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.891 -6.043 -3.274 1.00 0.00 N ATOM 91 CA PRO A 9 -5.405 -5.598 -4.585 1.00 0.00 C ATOM 92 C PRO A 9 -4.190 -4.656 -4.527 1.00 0.00 C ATOM 93 O PRO A 9 -3.305 -4.763 -5.380 1.00 0.00 O ATOM 94 CB PRO A 9 -6.601 -4.916 -5.258 1.00 0.00 C ATOM 95 CG PRO A 9 -7.418 -4.430 -4.068 1.00 0.00 C ATOM 96 CD PRO A 9 -7.244 -5.561 -3.065 1.00 0.00 C ATOM 0 HA PRO A 9 -5.038 -6.458 -5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.290 -4.092 -5.900 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.165 -5.610 -5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.045 -3.482 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.465 -4.277 -4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.384 -5.208 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.975 -6.352 -3.231 1.00 0.00 H new ATOM 104 N PHE A 10 -4.116 -3.755 -3.539 1.00 0.00 N ATOM 105 CA PHE A 10 -3.044 -2.762 -3.413 1.00 0.00 C ATOM 106 C PHE A 10 -2.197 -3.058 -2.186 1.00 0.00 C ATOM 107 O PHE A 10 -2.464 -2.588 -1.082 1.00 0.00 O ATOM 108 CB PHE A 10 -3.625 -1.346 -3.442 1.00 0.00 C ATOM 109 CG PHE A 10 -4.488 -1.095 -4.658 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.877 -0.914 -5.912 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.888 -1.144 -4.561 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.666 -0.803 -7.067 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.678 -1.036 -5.718 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.067 -0.869 -6.974 1.00 0.00 C ATOM 0 H PHE A 10 -4.810 -3.695 -2.794 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.371 -2.827 -4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.217 -1.182 -2.541 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.810 -0.623 -3.424 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.801 -0.860 -5.986 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.358 -1.265 -3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.196 -0.667 -8.030 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.754 -1.081 -5.643 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.673 -0.792 -7.865 1.00 0.00 H new ATOM 124 N LYS A 11 -1.161 -3.857 -2.428 1.00 0.00 N ATOM 125 CA LYS A 11 -0.125 -4.278 -1.482 1.00 0.00 C ATOM 126 C LYS A 11 1.085 -3.341 -1.621 1.00 0.00 C ATOM 127 O LYS A 11 1.662 -3.218 -2.704 1.00 0.00 O ATOM 128 CB LYS A 11 0.173 -5.771 -1.754 1.00 0.00 C ATOM 129 CG LYS A 11 0.945 -6.549 -0.673 1.00 0.00 C ATOM 130 CD LYS A 11 2.354 -6.011 -0.421 1.00 0.00 C ATOM 131 CE LYS A 11 3.245 -7.027 0.297 1.00 0.00 C ATOM 132 NZ LYS A 11 4.597 -6.458 0.514 1.00 0.00 N ATOM 0 H LYS A 11 -1.011 -4.257 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.437 -4.200 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.777 -6.279 -1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.737 -5.838 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.381 -6.517 0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.012 -7.596 -0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.812 -5.738 -1.372 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.291 -5.101 0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.800 -7.301 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.317 -7.940 -0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.269 -7.226 0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.899 -5.946 -0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.572 -5.802 1.321 1.00 0.00 H new ATOM 146 N CYS A 12 1.444 -2.685 -0.520 1.00 0.00 N ATOM 147 CA CYS A 12 2.600 -1.800 -0.360 1.00 0.00 C ATOM 148 C CYS A 12 3.908 -2.438 -0.882 1.00 0.00 C ATOM 149 O CYS A 12 4.236 -3.588 -0.579 1.00 0.00 O ATOM 150 CB CYS A 12 2.673 -1.450 1.135 1.00 0.00 C ATOM 151 SG CYS A 12 4.033 -0.313 1.533 1.00 0.00 S ATOM 0 H CYS A 12 0.902 -2.761 0.341 1.00 0.00 H new ATOM 0 HA CYS A 12 2.481 -0.898 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.729 -1.001 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.793 -2.367 1.712 1.00 0.00 H new ATOM 0 HG CYS A 12 3.662 0.490 2.486 1.00 0.00 H new ATOM 156 N SER A 13 4.678 -1.680 -1.665 1.00 0.00 N ATOM 157 CA SER A 13 5.970 -2.125 -2.212 1.00 0.00 C ATOM 158 C SER A 13 7.106 -2.131 -1.174 1.00 0.00 C ATOM 159 O SER A 13 8.229 -2.537 -1.489 1.00 0.00 O ATOM 160 CB SER A 13 6.338 -1.277 -3.436 1.00 0.00 C ATOM 161 OG SER A 13 6.401 0.101 -3.103 1.00 0.00 O ATOM 0 H SER A 13 4.424 -0.732 -1.942 1.00 0.00 H new ATOM 0 HA SER A 13 5.847 -3.165 -2.515 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.300 -1.603 -3.832 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.600 -1.431 -4.224 1.00 0.00 H new ATOM 0 HG SER A 13 6.639 0.620 -3.900 1.00 0.00 H new ATOM 167 N LEU A 14 6.826 -1.696 0.061 1.00 0.00 N ATOM 168 CA LEU A 14 7.810 -1.431 1.118 1.00 0.00 C ATOM 169 C LEU A 14 7.574 -2.287 2.369 1.00 0.00 C ATOM 170 O LEU A 14 8.535 -2.753 2.989 1.00 0.00 O ATOM 171 CB LEU A 14 7.737 0.062 1.487 1.00 0.00 C ATOM 172 CG LEU A 14 7.857 1.020 0.283 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.521 2.449 0.687 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.258 0.989 -0.323 1.00 0.00 C ATOM 0 H LEU A 14 5.869 -1.512 0.363 1.00 0.00 H new ATOM 0 HA LEU A 14 8.797 -1.693 0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.792 0.253 1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.532 0.288 2.197 1.00 0.00 H new ATOM 0 HG LEU A 14 7.143 0.677 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.613 3.103 -0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.499 2.490 1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.209 2.778 1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.304 1.676 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.987 1.290 0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.485 -0.021 -0.664 1.00 0.00 H new ATOM 186 N CYS A 15 6.302 -2.489 2.725 1.00 0.00 N ATOM 187 CA CYS A 15 5.868 -3.249 3.904 1.00 0.00 C ATOM 188 C CYS A 15 4.716 -4.238 3.621 1.00 0.00 C ATOM 189 O CYS A 15 4.328 -4.468 2.476 1.00 0.00 O ATOM 190 CB CYS A 15 5.583 -2.257 5.043 1.00 0.00 C ATOM 191 SG CYS A 15 3.968 -1.474 4.897 1.00 0.00 S ATOM 0 H CYS A 15 5.521 -2.117 2.185 1.00 0.00 H new ATOM 0 HA CYS A 15 6.675 -3.912 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.644 -2.780 5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.355 -1.488 5.051 1.00 0.00 H new ATOM 0 HG CYS A 15 3.821 -1.004 3.694 1.00 0.00 H new ATOM 196 N GLU A 16 4.197 -4.870 4.674 1.00 0.00 N ATOM 197 CA GLU A 16 3.114 -5.865 4.615 1.00 0.00 C ATOM 198 C GLU A 16 1.703 -5.242 4.625 1.00 0.00 C ATOM 199 O GLU A 16 0.696 -5.953 4.675 1.00 0.00 O ATOM 200 CB GLU A 16 3.345 -6.916 5.720 1.00 0.00 C ATOM 201 CG GLU A 16 2.712 -8.284 5.429 1.00 0.00 C ATOM 202 CD GLU A 16 3.120 -9.315 6.498 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.457 -9.395 7.561 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.106 -10.065 6.282 1.00 0.00 O ATOM 0 H GLU A 16 4.526 -4.701 5.625 1.00 0.00 H new ATOM 0 HA GLU A 16 3.151 -6.369 3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.418 -7.047 5.862 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.943 -6.534 6.659 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.626 -8.189 5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.024 -8.632 4.444 1.00 0.00 H new ATOM 211 N TYR A 17 1.608 -3.913 4.535 1.00 0.00 N ATOM 212 CA TYR A 17 0.333 -3.213 4.365 1.00 0.00 C ATOM 213 C TYR A 17 -0.342 -3.547 3.030 1.00 0.00 C ATOM 214 O TYR A 17 0.306 -3.585 1.981 1.00 0.00 O ATOM 215 CB TYR A 17 0.590 -1.712 4.462 1.00 0.00 C ATOM 216 CG TYR A 17 -0.633 -0.819 4.312 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.032 -0.365 3.037 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.341 -0.397 5.455 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.111 0.534 2.898 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.422 0.498 5.324 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.804 0.968 4.050 1.00 0.00 C ATOM 222 OH TYR A 17 -3.826 1.859 3.949 1.00 0.00 O ATOM 0 H TYR A 17 2.415 -3.291 4.578 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.348 -3.540 5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.052 -1.503 5.427 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.314 -1.436 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.506 -0.709 2.159 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.055 -0.759 6.431 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.404 0.887 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.960 0.825 6.202 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.188 2.044 4.841 1.00 0.00 H new ATOM 232 N ALA A 18 -1.664 -3.727 3.057 1.00 0.00 N ATOM 233 CA ALA A 18 -2.473 -3.823 1.850 1.00 0.00 C ATOM 234 C ALA A 18 -3.906 -3.306 2.053 1.00 0.00 C ATOM 235 O ALA A 18 -4.453 -3.359 3.157 1.00 0.00 O ATOM 236 CB ALA A 18 -2.457 -5.264 1.332 1.00 0.00 C ATOM 0 H ALA A 18 -2.201 -3.810 3.920 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.030 -3.171 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.063 -5.333 0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.432 -5.557 1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.864 -5.929 2.094 1.00 0.00 H new ATOM 242 N THR A 19 -4.516 -2.813 0.972 1.00 0.00 N ATOM 243 CA THR A 19 -5.846 -2.184 0.971 1.00 0.00 C ATOM 244 C THR A 19 -6.631 -2.470 -0.319 1.00 0.00 C ATOM 245 O THR A 19 -6.062 -2.883 -1.333 1.00 0.00 O ATOM 246 CB THR A 19 -5.696 -0.672 1.219 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.959 -0.044 1.313 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.889 0.033 0.142 1.00 0.00 C ATOM 0 H THR A 19 -4.089 -2.840 0.046 1.00 0.00 H new ATOM 0 HA THR A 19 -6.431 -2.623 1.779 1.00 0.00 H new ATOM 0 HB THR A 19 -5.156 -0.585 2.162 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.400 -0.318 2.144 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.820 1.095 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.887 -0.395 0.099 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.380 -0.095 -0.823 1.00 0.00 H new ATOM 256 N ARG A 20 -7.952 -2.244 -0.281 1.00 0.00 N ATOM 257 CA ARG A 20 -8.899 -2.393 -1.404 1.00 0.00 C ATOM 258 C ARG A 20 -8.986 -1.173 -2.333 1.00 0.00 C ATOM 259 O ARG A 20 -9.614 -1.280 -3.386 1.00 0.00 O ATOM 260 CB ARG A 20 -10.284 -2.788 -0.849 1.00 0.00 C ATOM 261 CG ARG A 20 -10.356 -4.261 -0.402 1.00 0.00 C ATOM 262 CD ARG A 20 -10.483 -5.256 -1.570 1.00 0.00 C ATOM 263 NE ARG A 20 -11.797 -5.161 -2.238 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.223 -5.881 -3.263 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.496 -6.822 -3.801 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.401 -5.669 -3.773 1.00 0.00 N ATOM 0 H ARG A 20 -8.415 -1.937 0.574 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.511 -3.186 -2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.527 -2.145 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.040 -2.609 -1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.462 -4.501 0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.208 -4.388 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.693 -5.065 -2.296 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.337 -6.271 -1.199 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.446 -4.466 -1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.567 -7.022 -3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.857 -7.357 -4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.003 -4.944 -3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.723 -6.228 -4.563 1.00 0.00 H new ATOM 280 N SER A 21 -8.353 -0.045 -1.990 1.00 0.00 N ATOM 281 CA SER A 21 -8.365 1.182 -2.810 1.00 0.00 C ATOM 282 C SER A 21 -6.970 1.768 -3.051 1.00 0.00 C ATOM 283 O SER A 21 -6.195 1.980 -2.115 1.00 0.00 O ATOM 284 CB SER A 21 -9.272 2.235 -2.172 1.00 0.00 C ATOM 285 OG SER A 21 -9.390 3.334 -3.058 1.00 0.00 O ATOM 0 H SER A 21 -7.813 0.047 -1.130 1.00 0.00 H new ATOM 0 HA SER A 21 -8.755 0.895 -3.787 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.254 1.811 -1.964 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.858 2.562 -1.218 1.00 0.00 H new ATOM 0 HG SER A 21 -8.961 4.121 -2.662 1.00 0.00 H new ATOM 291 N LYS A 22 -6.669 2.095 -4.316 1.00 0.00 N ATOM 292 CA LYS A 22 -5.377 2.653 -4.753 1.00 0.00 C ATOM 293 C LYS A 22 -5.068 3.993 -4.078 1.00 0.00 C ATOM 294 O LYS A 22 -3.931 4.225 -3.674 1.00 0.00 O ATOM 295 CB LYS A 22 -5.393 2.782 -6.288 1.00 0.00 C ATOM 296 CG LYS A 22 -4.006 3.111 -6.869 1.00 0.00 C ATOM 297 CD LYS A 22 -4.036 3.377 -8.382 1.00 0.00 C ATOM 298 CE LYS A 22 -4.429 2.133 -9.194 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.430 2.412 -10.655 1.00 0.00 N ATOM 0 H LYS A 22 -7.331 1.977 -5.083 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.577 1.977 -4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.753 1.850 -6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.098 3.562 -6.576 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.603 3.987 -6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.327 2.283 -6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.742 4.181 -8.592 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.054 3.722 -8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.733 1.322 -8.978 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.419 1.795 -8.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.700 1.551 -11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.112 3.169 -10.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.479 2.711 -10.952 1.00 0.00 H new ATOM 313 N SER A 23 -6.078 4.848 -3.893 1.00 0.00 N ATOM 314 CA SER A 23 -5.937 6.151 -3.224 1.00 0.00 C ATOM 315 C SER A 23 -5.659 6.032 -1.719 1.00 0.00 C ATOM 316 O SER A 23 -5.023 6.916 -1.143 1.00 0.00 O ATOM 317 CB SER A 23 -7.183 7.009 -3.469 1.00 0.00 C ATOM 318 OG SER A 23 -8.343 6.376 -2.952 1.00 0.00 O ATOM 0 H SER A 23 -7.029 4.655 -4.206 1.00 0.00 H new ATOM 0 HA SER A 23 -5.064 6.635 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.056 7.984 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.305 7.184 -4.538 1.00 0.00 H new ATOM 0 HG SER A 23 -9.126 6.942 -3.118 1.00 0.00 H new ATOM 324 N ASN A 24 -6.055 4.922 -1.085 1.00 0.00 N ATOM 325 CA ASN A 24 -5.726 4.635 0.310 1.00 0.00 C ATOM 326 C ASN A 24 -4.287 4.109 0.453 1.00 0.00 C ATOM 327 O ASN A 24 -3.553 4.564 1.330 1.00 0.00 O ATOM 328 CB ASN A 24 -6.777 3.675 0.887 1.00 0.00 C ATOM 329 CG ASN A 24 -6.682 3.574 2.401 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.541 4.555 3.118 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.768 2.381 2.935 1.00 0.00 N ATOM 0 H ASN A 24 -6.616 4.196 -1.531 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.757 5.557 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.773 4.017 0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.645 2.686 0.448 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.717 2.271 3.948 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.886 1.562 2.338 1.00 0.00 H new ATOM 338 N LEU A 25 -3.829 3.224 -0.449 1.00 0.00 N ATOM 339 CA LEU A 25 -2.410 2.845 -0.504 1.00 0.00 C ATOM 340 C LEU A 25 -1.514 4.053 -0.791 1.00 0.00 C ATOM 341 O LEU A 25 -0.524 4.255 -0.100 1.00 0.00 O ATOM 342 CB LEU A 25 -2.146 1.714 -1.518 1.00 0.00 C ATOM 343 CG LEU A 25 -0.652 1.350 -1.628 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.027 1.005 -0.273 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.402 0.188 -2.582 1.00 0.00 C ATOM 0 H LEU A 25 -4.416 2.762 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.154 2.462 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.711 0.829 -1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.515 2.017 -2.498 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.177 2.248 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.025 0.757 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.114 1.861 0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.547 0.151 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.666 -0.027 -2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.936 -0.694 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.756 0.452 -3.578 1.00 0.00 H new ATOM 357 N LYS A 26 -1.880 4.893 -1.754 1.00 0.00 N ATOM 358 CA LYS A 26 -1.177 6.155 -2.071 1.00 0.00 C ATOM 359 C LYS A 26 -0.942 7.009 -0.817 1.00 0.00 C ATOM 360 O LYS A 26 0.150 7.540 -0.607 1.00 0.00 O ATOM 361 CB LYS A 26 -2.025 6.924 -3.095 1.00 0.00 C ATOM 362 CG LYS A 26 -1.394 8.241 -3.581 1.00 0.00 C ATOM 363 CD LYS A 26 -2.469 9.199 -4.109 1.00 0.00 C ATOM 364 CE LYS A 26 -3.233 9.889 -2.968 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.192 10.900 -3.486 1.00 0.00 N ATOM 0 H LYS A 26 -2.687 4.723 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.193 5.926 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.204 6.281 -3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.997 7.142 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.851 8.713 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.668 8.033 -4.367 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.003 9.954 -4.742 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.171 8.648 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.771 9.141 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.525 10.370 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.690 11.346 -2.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.675 11.626 -4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.883 10.436 -4.110 1.00 0.00 H new ATOM 379 N ALA A 27 -1.953 7.097 0.044 1.00 0.00 N ATOM 380 CA ALA A 27 -1.888 7.832 1.310 1.00 0.00 C ATOM 381 C ALA A 27 -0.942 7.158 2.324 1.00 0.00 C ATOM 382 O ALA A 27 -0.166 7.839 2.993 1.00 0.00 O ATOM 383 CB ALA A 27 -3.308 7.988 1.864 1.00 0.00 C ATOM 0 H ALA A 27 -2.857 6.653 -0.119 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.466 8.820 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.273 8.534 2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.919 8.538 1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.744 7.003 2.031 1.00 0.00 H new ATOM 389 N HIS A 28 -0.934 5.823 2.382 1.00 0.00 N ATOM 390 CA HIS A 28 0.017 5.035 3.171 1.00 0.00 C ATOM 391 C HIS A 28 1.465 5.150 2.646 1.00 0.00 C ATOM 392 O HIS A 28 2.409 5.264 3.427 1.00 0.00 O ATOM 393 CB HIS A 28 -0.487 3.588 3.205 1.00 0.00 C ATOM 394 CG HIS A 28 0.519 2.632 3.776 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.697 2.334 5.104 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.462 1.940 3.068 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.720 1.475 5.206 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.235 1.204 3.982 1.00 0.00 N ATOM 0 H HIS A 28 -1.603 5.248 1.871 1.00 0.00 H new ATOM 0 HA HIS A 28 0.065 5.429 4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.402 3.541 3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.745 3.275 2.193 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.146 2.703 5.879 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.590 1.956 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.083 1.057 6.133 1.00 0.00 H new ATOM 406 N MET A 29 1.665 5.197 1.325 1.00 0.00 N ATOM 407 CA MET A 29 2.977 5.380 0.687 1.00 0.00 C ATOM 408 C MET A 29 3.569 6.765 1.006 1.00 0.00 C ATOM 409 O MET A 29 4.778 6.900 1.185 1.00 0.00 O ATOM 410 CB MET A 29 2.857 5.179 -0.834 1.00 0.00 C ATOM 411 CG MET A 29 2.263 3.824 -1.262 1.00 0.00 C ATOM 412 SD MET A 29 3.330 2.707 -2.203 1.00 0.00 S ATOM 413 CE MET A 29 4.450 2.269 -0.866 1.00 0.00 C ATOM 0 H MET A 29 0.903 5.107 0.653 1.00 0.00 H new ATOM 0 HA MET A 29 3.658 4.631 1.091 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.238 5.977 -1.244 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.847 5.283 -1.279 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.937 3.300 -0.363 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.372 4.020 -1.858 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.870 1.281 -1.052 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.255 3.001 -0.811 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.904 2.259 0.077 1.00 0.00 H new ATOM 423 N ASN A 30 2.720 7.786 1.180 1.00 0.00 N ATOM 424 CA ASN A 30 3.139 9.114 1.646 1.00 0.00 C ATOM 425 C ASN A 30 3.624 9.118 3.114 1.00 0.00 C ATOM 426 O ASN A 30 4.455 9.956 3.464 1.00 0.00 O ATOM 427 CB ASN A 30 2.012 10.132 1.394 1.00 0.00 C ATOM 428 CG ASN A 30 2.057 10.703 -0.015 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.591 11.777 -0.256 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.525 10.012 -0.997 1.00 0.00 N ATOM 0 H ASN A 30 1.719 7.714 1.001 1.00 0.00 H new ATOM 0 HA ASN A 30 4.012 9.412 1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.048 9.652 1.559 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.091 10.945 2.116 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.559 10.372 -1.951 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.078 9.115 -0.806 1.00 0.00 H new