USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 13 HIS : no HD1:sc= -0.296 X(o=-0.85,f=-0.53) USER MOD Set 1.2: A 29 MET CE :methyl -166:sc= -0.556 (180deg=-1.26) USER MOD Set 2.1: A 12 CYS SG : rot -155:sc= 2.57 USER MOD Set 2.2: A 15 CYS SG : rot -140:sc= 3 USER MOD Set 2.3: A 28 HIS : no HD1:sc= 0.0537 K(o=5.6,f=2.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 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 ASN : amide:sc= 1.34 K(o=1.3,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.064 3.205 -4.808 1.00 0.00 N ATOM 88 CA LEU A 9 5.478 3.013 -6.139 1.00 0.00 C ATOM 89 C LEU A 9 3.981 2.651 -6.122 1.00 0.00 C ATOM 90 O LEU A 9 3.285 2.902 -7.109 1.00 0.00 O ATOM 91 CB LEU A 9 6.285 1.917 -6.862 1.00 0.00 C ATOM 92 CG LEU A 9 7.715 2.313 -7.283 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.421 1.102 -7.892 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.733 3.435 -8.324 1.00 0.00 C ATOM 0 HA LEU A 9 5.535 3.966 -6.664 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.345 1.045 -6.210 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.734 1.612 -7.752 1.00 0.00 H new ATOM 0 HG LEU A 9 8.221 2.666 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.432 1.382 -8.190 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.468 0.300 -7.155 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.867 0.759 -8.766 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.764 3.674 -8.584 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.199 3.111 -9.217 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.248 4.321 -7.913 1.00 0.00 H new ATOM 106 N TYR A 10 3.483 2.085 -5.018 1.00 0.00 N ATOM 107 CA TYR A 10 2.111 1.577 -4.873 1.00 0.00 C ATOM 108 C TYR A 10 1.397 2.223 -3.682 1.00 0.00 C ATOM 109 O TYR A 10 2.024 2.496 -2.659 1.00 0.00 O ATOM 110 CB TYR A 10 2.138 0.046 -4.751 1.00 0.00 C ATOM 111 CG TYR A 10 2.789 -0.616 -5.952 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.187 -0.780 -5.994 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.004 -0.986 -7.062 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.805 -1.284 -7.154 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.617 -1.505 -8.218 1.00 0.00 C ATOM 116 CZ TYR A 10 4.023 -1.648 -8.270 1.00 0.00 C ATOM 117 OH TYR A 10 4.627 -2.144 -9.383 1.00 0.00 O ATOM 0 H TYR A 10 4.040 1.963 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 10 1.542 1.846 -5.763 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.678 -0.235 -3.847 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.119 -0.326 -4.642 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.786 -0.519 -5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.931 -0.871 -7.026 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.879 -1.392 -7.190 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.013 -1.794 -9.066 1.00 0.00 H new ATOM 0 HH TYR A 10 3.949 -2.347 -10.061 1.00 0.00 H new ATOM 127 N ASP A 11 0.089 2.457 -3.804 1.00 0.00 N ATOM 128 CA ASP A 11 -0.704 3.226 -2.838 1.00 0.00 C ATOM 129 C ASP A 11 -2.051 2.580 -2.476 1.00 0.00 C ATOM 130 O ASP A 11 -2.691 1.913 -3.296 1.00 0.00 O ATOM 131 CB ASP A 11 -0.903 4.661 -3.356 1.00 0.00 C ATOM 132 CG ASP A 11 -1.858 4.747 -4.564 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.442 4.398 -5.695 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.012 5.206 -4.391 1.00 0.00 O ATOM 0 H ASP A 11 -0.461 2.112 -4.591 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.135 3.240 -1.909 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.293 5.280 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.065 5.076 -3.637 1.00 0.00 H new ATOM 139 N CYS A 12 -2.471 2.811 -1.229 1.00 0.00 N ATOM 140 CA CYS A 12 -3.793 2.504 -0.689 1.00 0.00 C ATOM 141 C CYS A 12 -4.764 3.671 -0.951 1.00 0.00 C ATOM 142 O CYS A 12 -4.431 4.836 -0.709 1.00 0.00 O ATOM 143 CB CYS A 12 -3.616 2.206 0.806 1.00 0.00 C ATOM 144 SG CYS A 12 -5.224 1.938 1.612 1.00 0.00 S ATOM 0 H CYS A 12 -1.862 3.241 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.232 1.634 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.990 1.323 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.098 3.036 1.287 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.125 2.211 2.879 1.00 0.00 H new ATOM 149 N HIS A 13 -5.977 3.362 -1.416 1.00 0.00 N ATOM 150 CA HIS A 13 -7.038 4.349 -1.667 1.00 0.00 C ATOM 151 C HIS A 13 -8.016 4.527 -0.486 1.00 0.00 C ATOM 152 O HIS A 13 -8.963 5.313 -0.585 1.00 0.00 O ATOM 153 CB HIS A 13 -7.752 4.027 -2.990 1.00 0.00 C ATOM 154 CG HIS A 13 -8.616 2.789 -2.961 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.921 2.710 -2.528 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.265 1.540 -3.399 1.00 0.00 C ATOM 157 CE1 HIS A 13 -10.343 1.446 -2.695 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.368 0.692 -3.231 1.00 0.00 N ATOM 0 H HIS A 13 -6.257 2.405 -1.633 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.559 5.323 -1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.372 4.879 -3.268 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.002 3.911 -3.772 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.304 1.257 -3.804 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.328 1.086 -2.435 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.420 -0.299 -3.468 1.00 0.00 H new ATOM 166 N ILE A 14 -7.804 3.809 0.627 1.00 0.00 N ATOM 167 CA ILE A 14 -8.689 3.808 1.806 1.00 0.00 C ATOM 168 C ILE A 14 -8.068 4.592 2.970 1.00 0.00 C ATOM 169 O ILE A 14 -8.756 5.391 3.613 1.00 0.00 O ATOM 170 CB ILE A 14 -9.032 2.359 2.231 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.620 1.511 1.082 1.00 0.00 C ATOM 172 CG2 ILE A 14 -10.054 2.363 3.382 1.00 0.00 C ATOM 173 CD1 ILE A 14 -8.579 0.724 0.289 1.00 0.00 C ATOM 0 H ILE A 14 -6.994 3.198 0.737 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.616 4.310 1.530 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.087 1.912 2.542 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.348 0.814 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -10.160 2.168 0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.284 1.337 3.668 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.636 2.893 4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.967 2.862 3.056 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.075 0.156 -0.498 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.863 1.414 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.055 0.039 0.956 1.00 0.00 H new ATOM 185 N CYS A 15 -6.770 4.381 3.220 1.00 0.00 N ATOM 186 CA CYS A 15 -6.011 4.989 4.326 1.00 0.00 C ATOM 187 C CYS A 15 -4.710 5.707 3.912 1.00 0.00 C ATOM 188 O CYS A 15 -3.973 6.222 4.755 1.00 0.00 O ATOM 189 CB CYS A 15 -5.812 3.960 5.438 1.00 0.00 C ATOM 190 SG CYS A 15 -4.584 2.715 5.025 1.00 0.00 S ATOM 0 H CYS A 15 -6.199 3.764 2.642 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.617 5.809 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.510 4.473 6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.763 3.470 5.648 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.988 1.552 5.443 1.00 0.00 H new ATOM 195 N GLU A 16 -4.468 5.798 2.604 1.00 0.00 N ATOM 196 CA GLU A 16 -3.424 6.625 1.984 1.00 0.00 C ATOM 197 C GLU A 16 -1.963 6.210 2.272 1.00 0.00 C ATOM 198 O GLU A 16 -1.022 6.941 1.946 1.00 0.00 O ATOM 199 CB GLU A 16 -3.735 8.105 2.277 1.00 0.00 C ATOM 200 CG GLU A 16 -3.479 8.997 1.059 1.00 0.00 C ATOM 201 CD GLU A 16 -3.784 10.474 1.379 1.00 0.00 C ATOM 202 OE1 GLU A 16 -2.869 11.205 1.834 1.00 0.00 O ATOM 203 OE2 GLU A 16 -4.938 10.921 1.171 1.00 0.00 O ATOM 0 H GLU A 16 -5.014 5.278 1.917 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.468 6.451 0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.776 8.203 2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.122 8.446 3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.441 8.897 0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.099 8.667 0.226 1.00 0.00 H new ATOM 210 N ARG A 17 -1.754 5.016 2.845 1.00 0.00 N ATOM 211 CA ARG A 17 -0.436 4.370 2.990 1.00 0.00 C ATOM 212 C ARG A 17 0.168 3.970 1.643 1.00 0.00 C ATOM 213 O ARG A 17 -0.545 3.792 0.653 1.00 0.00 O ATOM 214 CB ARG A 17 -0.546 3.163 3.939 1.00 0.00 C ATOM 215 CG ARG A 17 -0.218 3.582 5.376 1.00 0.00 C ATOM 216 CD ARG A 17 -0.554 2.473 6.376 1.00 0.00 C ATOM 217 NE ARG A 17 -1.986 2.512 6.732 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.549 2.299 7.905 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.872 1.954 8.964 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.836 2.432 8.011 1.00 0.00 N ATOM 0 H ARG A 17 -2.514 4.456 3.231 1.00 0.00 H new ATOM 0 HA ARG A 17 0.248 5.099 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.553 2.748 3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.137 2.376 3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.840 3.832 5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.777 4.483 5.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.306 1.502 5.947 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.053 2.589 7.274 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.625 2.733 5.969 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.860 1.838 8.907 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.354 1.800 9.850 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.390 2.696 7.196 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.293 2.272 8.909 1.00 0.00 H new ATOM 234 N LYS A 18 1.497 3.825 1.614 1.00 0.00 N ATOM 235 CA LYS A 18 2.280 3.546 0.397 1.00 0.00 C ATOM 236 C LYS A 18 3.394 2.523 0.612 1.00 0.00 C ATOM 237 O LYS A 18 3.916 2.380 1.717 1.00 0.00 O ATOM 238 CB LYS A 18 2.862 4.844 -0.178 1.00 0.00 C ATOM 239 CG LYS A 18 1.781 5.786 -0.712 1.00 0.00 C ATOM 240 CD LYS A 18 2.412 6.921 -1.520 1.00 0.00 C ATOM 241 CE LYS A 18 1.296 7.813 -2.061 1.00 0.00 C ATOM 242 NZ LYS A 18 1.834 8.955 -2.849 1.00 0.00 N ATOM 0 H LYS A 18 2.074 3.899 2.452 1.00 0.00 H new ATOM 0 HA LYS A 18 1.584 3.105 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.435 5.355 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.557 4.602 -0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.083 5.230 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.207 6.198 0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.089 7.501 -0.893 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.005 6.517 -2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.629 7.221 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.700 8.193 -1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.046 9.537 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.450 9.534 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.382 8.593 -3.655 1.00 0.00 H new ATOM 256 N PHE A 19 3.751 1.833 -0.473 1.00 0.00 N ATOM 257 CA PHE A 19 4.632 0.658 -0.467 1.00 0.00 C ATOM 258 C PHE A 19 5.589 0.609 -1.666 1.00 0.00 C ATOM 259 O PHE A 19 5.366 1.244 -2.704 1.00 0.00 O ATOM 260 CB PHE A 19 3.760 -0.605 -0.428 1.00 0.00 C ATOM 261 CG PHE A 19 2.770 -0.619 0.727 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.161 -1.100 1.992 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.491 -0.055 0.566 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.279 -1.015 3.083 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.611 0.040 1.659 1.00 0.00 C ATOM 266 CZ PHE A 19 1.008 -0.437 2.920 1.00 0.00 C ATOM 0 H PHE A 19 3.427 2.081 -1.408 1.00 0.00 H new ATOM 0 HA PHE A 19 5.266 0.721 0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.213 -0.689 -1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.405 -1.481 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.141 -1.535 2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.183 0.307 -0.404 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.578 -1.395 4.049 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.367 0.478 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.337 -0.360 3.763 1.00 0.00 H new ATOM 276 N LYS A 20 6.665 -0.172 -1.517 1.00 0.00 N ATOM 277 CA LYS A 20 7.747 -0.301 -2.507 1.00 0.00 C ATOM 278 C LYS A 20 7.419 -1.241 -3.669 1.00 0.00 C ATOM 279 O LYS A 20 7.843 -0.990 -4.795 1.00 0.00 O ATOM 280 CB LYS A 20 9.036 -0.760 -1.804 1.00 0.00 C ATOM 281 CG LYS A 20 9.564 0.272 -0.795 1.00 0.00 C ATOM 282 CD LYS A 20 10.896 -0.181 -0.186 1.00 0.00 C ATOM 283 CE LYS A 20 11.396 0.861 0.823 1.00 0.00 C ATOM 284 NZ LYS A 20 12.688 0.453 1.437 1.00 0.00 N ATOM 0 H LYS A 20 6.814 -0.746 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 20 7.880 0.686 -2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.848 -1.702 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.803 -0.955 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.696 1.234 -1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.830 0.419 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.770 -1.145 0.307 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.636 -0.320 -0.974 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.517 1.822 0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.649 0.999 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.996 1.180 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.566 -0.452 1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.407 0.345 0.693 1.00 0.00 H new ATOM 298 N ASN A 21 6.660 -2.305 -3.407 1.00 0.00 N ATOM 299 CA ASN A 21 6.201 -3.276 -4.408 1.00 0.00 C ATOM 300 C ASN A 21 4.682 -3.485 -4.325 1.00 0.00 C ATOM 301 O ASN A 21 4.043 -3.203 -3.308 1.00 0.00 O ATOM 302 CB ASN A 21 6.981 -4.602 -4.283 1.00 0.00 C ATOM 303 CG ASN A 21 6.967 -5.149 -2.874 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.030 -5.795 -2.454 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.965 -4.860 -2.081 1.00 0.00 N ATOM 0 H ASN A 21 6.336 -2.524 -2.465 1.00 0.00 H new ATOM 0 HA ASN A 21 6.409 -2.871 -5.399 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.550 -5.339 -4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.012 -4.445 -4.598 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.955 -5.177 -1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.754 -4.317 -2.431 1.00 0.00 H new ATOM 312 N GLU A 22 4.115 -4.004 -5.414 1.00 0.00 N ATOM 313 CA GLU A 22 2.677 -4.256 -5.557 1.00 0.00 C ATOM 314 C GLU A 22 2.195 -5.260 -4.505 1.00 0.00 C ATOM 315 O GLU A 22 1.137 -5.072 -3.911 1.00 0.00 O ATOM 316 CB GLU A 22 2.399 -4.777 -6.977 1.00 0.00 C ATOM 317 CG GLU A 22 0.909 -4.751 -7.330 1.00 0.00 C ATOM 318 CD GLU A 22 0.678 -5.187 -8.790 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.794 -6.400 -9.095 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.376 -4.323 -9.650 1.00 0.00 O ATOM 0 H GLU A 22 4.652 -4.267 -6.240 1.00 0.00 H new ATOM 0 HA GLU A 22 2.129 -3.327 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.950 -4.172 -7.697 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.772 -5.797 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.361 -5.412 -6.659 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.514 -3.746 -7.180 1.00 0.00 H new ATOM 327 N LEU A 23 3.021 -6.272 -4.220 1.00 0.00 N ATOM 328 CA LEU A 23 2.782 -7.285 -3.194 1.00 0.00 C ATOM 329 C LEU A 23 2.568 -6.657 -1.808 1.00 0.00 C ATOM 330 O LEU A 23 1.548 -6.931 -1.181 1.00 0.00 O ATOM 331 CB LEU A 23 3.953 -8.289 -3.222 1.00 0.00 C ATOM 332 CG LEU A 23 3.982 -9.269 -2.030 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.735 -10.152 -1.962 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.207 -10.177 -2.140 1.00 0.00 C ATOM 0 H LEU A 23 3.902 -6.411 -4.715 1.00 0.00 H new ATOM 0 HA LEU A 23 1.856 -7.818 -3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.901 -8.863 -4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.891 -7.734 -3.243 1.00 0.00 H new ATOM 0 HG LEU A 23 4.019 -8.662 -1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.809 -10.821 -1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.850 -9.524 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.656 -10.741 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.225 -10.868 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.159 -10.742 -3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.112 -9.570 -2.131 1.00 0.00 H new ATOM 346 N ASP A 24 3.481 -5.798 -1.347 1.00 0.00 N ATOM 347 CA ASP A 24 3.445 -5.177 -0.017 1.00 0.00 C ATOM 348 C ASP A 24 2.204 -4.294 0.192 1.00 0.00 C ATOM 349 O ASP A 24 1.659 -4.247 1.299 1.00 0.00 O ATOM 350 CB ASP A 24 4.741 -4.395 0.267 1.00 0.00 C ATOM 351 CG ASP A 24 5.882 -5.267 0.824 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.605 -6.208 1.607 1.00 0.00 O ATOM 353 OD2 ASP A 24 7.068 -4.961 0.559 1.00 0.00 O ATOM 0 H ASP A 24 4.286 -5.507 -1.901 1.00 0.00 H new ATOM 0 HA ASP A 24 3.372 -5.990 0.705 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.076 -3.919 -0.654 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.525 -3.597 0.978 1.00 0.00 H new ATOM 358 N ARG A 25 1.707 -3.664 -0.880 1.00 0.00 N ATOM 359 CA ARG A 25 0.433 -2.925 -0.869 1.00 0.00 C ATOM 360 C ARG A 25 -0.759 -3.873 -0.918 1.00 0.00 C ATOM 361 O ARG A 25 -1.698 -3.716 -0.148 1.00 0.00 O ATOM 362 CB ARG A 25 0.436 -1.896 -2.009 1.00 0.00 C ATOM 363 CG ARG A 25 -0.663 -0.812 -1.925 1.00 0.00 C ATOM 364 CD ARG A 25 -2.050 -1.251 -2.366 1.00 0.00 C ATOM 365 NE ARG A 25 -1.978 -1.955 -3.643 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.490 -1.601 -4.805 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.006 -0.421 -5.021 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.470 -2.459 -5.778 1.00 0.00 N ATOM 0 H ARG A 25 2.178 -3.651 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 25 0.331 -2.380 0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.408 -1.403 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.328 -2.426 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.723 -0.459 -0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.358 0.038 -2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.491 -1.900 -1.610 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.701 -0.382 -2.459 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.464 -2.836 -3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.024 0.272 -4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.391 -0.193 -5.938 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.064 -3.384 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.860 -2.209 -6.687 1.00 0.00 H new ATOM 382 N ASP A 26 -0.722 -4.889 -1.773 1.00 0.00 N ATOM 383 CA ASP A 26 -1.823 -5.837 -1.953 1.00 0.00 C ATOM 384 C ASP A 26 -2.118 -6.642 -0.673 1.00 0.00 C ATOM 385 O ASP A 26 -3.287 -6.828 -0.328 1.00 0.00 O ATOM 386 CB ASP A 26 -1.515 -6.777 -3.131 1.00 0.00 C ATOM 387 CG ASP A 26 -1.873 -6.186 -4.510 1.00 0.00 C ATOM 388 OD1 ASP A 26 -1.988 -4.945 -4.662 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.078 -6.985 -5.455 1.00 0.00 O ATOM 0 H ASP A 26 0.082 -5.083 -2.370 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.722 -5.262 -2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.454 -7.026 -3.117 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.063 -7.709 -2.992 1.00 0.00 H new ATOM 394 N ARG A 27 -1.087 -7.047 0.088 1.00 0.00 N ATOM 395 CA ARG A 27 -1.272 -7.672 1.414 1.00 0.00 C ATOM 396 C ARG A 27 -1.760 -6.699 2.495 1.00 0.00 C ATOM 397 O ARG A 27 -2.404 -7.127 3.449 1.00 0.00 O ATOM 398 CB ARG A 27 -0.025 -8.456 1.845 1.00 0.00 C ATOM 399 CG ARG A 27 1.198 -7.568 2.104 1.00 0.00 C ATOM 400 CD ARG A 27 2.360 -8.377 2.689 1.00 0.00 C ATOM 401 NE ARG A 27 3.503 -7.508 3.030 1.00 0.00 N ATOM 402 CZ ARG A 27 3.769 -6.927 4.182 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.019 -7.060 5.242 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.829 -6.184 4.268 1.00 0.00 N ATOM 0 H ARG A 27 -0.111 -6.953 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.085 -8.389 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.254 -9.018 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.222 -9.184 1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.512 -7.098 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.929 -6.766 2.791 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.024 -8.906 3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.677 -9.133 1.971 1.00 0.00 H new ATOM 0 HE ARG A 27 4.171 -7.335 2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.179 -7.637 5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.273 -6.587 6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.433 -6.061 3.455 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.058 -5.723 5.148 1.00 0.00 H new ATOM 418 N HIS A 28 -1.520 -5.396 2.336 1.00 0.00 N ATOM 419 CA HIS A 28 -2.124 -4.358 3.174 1.00 0.00 C ATOM 420 C HIS A 28 -3.611 -4.136 2.838 1.00 0.00 C ATOM 421 O HIS A 28 -4.393 -3.901 3.753 1.00 0.00 O ATOM 422 CB HIS A 28 -1.289 -3.071 3.067 1.00 0.00 C ATOM 423 CG HIS A 28 -2.014 -1.868 3.601 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.108 -1.504 4.921 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.810 -1.019 2.880 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.946 -0.465 5.006 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.420 -0.128 3.781 1.00 0.00 N ATOM 0 H HIS A 28 -0.897 -5.029 1.617 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.112 -4.687 4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.355 -3.201 3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.025 -2.899 2.024 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.946 -1.031 1.809 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.209 0.037 5.925 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -4.081 0.616 3.559 1.00 0.00 H new ATOM 435 N MET A 29 -4.063 -4.284 1.586 1.00 0.00 N ATOM 436 CA MET A 29 -5.495 -4.142 1.251 1.00 0.00 C ATOM 437 C MET A 29 -6.394 -5.143 1.997 1.00 0.00 C ATOM 438 O MET A 29 -7.576 -4.869 2.210 1.00 0.00 O ATOM 439 CB MET A 29 -5.733 -4.273 -0.259 1.00 0.00 C ATOM 440 CG MET A 29 -4.967 -3.255 -1.105 1.00 0.00 C ATOM 441 SD MET A 29 -5.288 -1.504 -0.763 1.00 0.00 S ATOM 442 CE MET A 29 -6.851 -1.321 -1.663 1.00 0.00 C ATOM 0 H MET A 29 -3.465 -4.501 0.789 1.00 0.00 H new ATOM 0 HA MET A 29 -5.772 -3.140 1.579 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.450 -5.277 -0.574 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.799 -4.165 -0.458 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.900 -3.437 -0.973 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.195 -3.444 -2.154 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.082 -0.262 -1.780 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.761 -1.784 -2.646 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.651 -1.807 -1.105 1.00 0.00 H new ATOM 452 N LEU A 30 -5.832 -6.264 2.466 1.00 0.00 N ATOM 453 CA LEU A 30 -6.517 -7.253 3.306 1.00 0.00 C ATOM 454 C LEU A 30 -7.065 -6.644 4.611 1.00 0.00 C ATOM 455 O LEU A 30 -8.125 -7.068 5.071 1.00 0.00 O ATOM 456 CB LEU A 30 -5.555 -8.413 3.636 1.00 0.00 C ATOM 457 CG LEU A 30 -4.889 -9.109 2.432 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.963 -10.222 2.922 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.895 -9.726 1.461 1.00 0.00 C ATOM 0 H LEU A 30 -4.864 -6.514 2.266 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.371 -7.622 2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.770 -8.032 4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.105 -9.163 4.204 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.337 -8.334 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.496 -10.710 2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.191 -9.797 3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.541 -10.954 3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.362 -10.200 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.493 -10.473 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.548 -8.946 1.070 1.00 0.00 H new ATOM 471 N VAL A 31 -6.406 -5.624 5.184 1.00 0.00 N ATOM 472 CA VAL A 31 -6.843 -4.986 6.448 1.00 0.00 C ATOM 473 C VAL A 31 -8.157 -4.207 6.299 1.00 0.00 C ATOM 474 O VAL A 31 -8.869 -3.985 7.280 1.00 0.00 O ATOM 475 CB VAL A 31 -5.750 -4.087 7.076 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.361 -4.737 7.067 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.670 -2.666 6.500 1.00 0.00 C ATOM 0 H VAL A 31 -5.558 -5.216 4.790 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.025 -5.814 7.133 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.081 -3.983 8.109 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.639 -4.058 7.520 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.391 -5.667 7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.065 -4.949 6.040 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.876 -2.114 7.003 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.456 -2.718 5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.621 -2.156 6.656 1.00 0.00 H new