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= -0.0877 X(o=-0.11,f=-0.018) USER MOD Set 1.2: A 29 MET CE :methyl -144:sc= -0.0179 (180deg=-0.0179) USER MOD Set 2.1: A 12 CYS SG : rot -154:sc= 2.22 USER MOD Set 2.2: A 15 CYS SG : rot 52:sc= 1.03 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -0.265 K(o=3,f=-0.48) 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= 1.25 K(o=1.2,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.088 3.056 -4.960 1.00 0.00 N ATOM 88 CA LEU A 9 5.373 2.990 -6.242 1.00 0.00 C ATOM 89 C LEU A 9 3.865 2.677 -6.154 1.00 0.00 C ATOM 90 O LEU A 9 3.120 3.040 -7.068 1.00 0.00 O ATOM 91 CB LEU A 9 6.084 1.944 -7.118 1.00 0.00 C ATOM 92 CG LEU A 9 7.489 2.337 -7.615 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.111 1.154 -8.357 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.465 3.538 -8.565 1.00 0.00 C ATOM 0 HA LEU A 9 5.407 3.991 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.165 1.016 -6.552 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.457 1.735 -7.985 1.00 0.00 H new ATOM 0 HG LEU A 9 8.073 2.611 -6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.105 1.428 -8.710 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.188 0.301 -7.683 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.484 0.888 -9.208 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.481 3.770 -8.883 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.857 3.300 -9.438 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.040 4.400 -8.051 1.00 0.00 H new ATOM 106 N TYR A 10 3.410 2.010 -5.090 1.00 0.00 N ATOM 107 CA TYR A 10 2.036 1.490 -4.944 1.00 0.00 C ATOM 108 C TYR A 10 1.332 2.107 -3.727 1.00 0.00 C ATOM 109 O TYR A 10 1.983 2.381 -2.722 1.00 0.00 O ATOM 110 CB TYR A 10 2.075 -0.048 -4.873 1.00 0.00 C ATOM 111 CG TYR A 10 2.794 -0.697 -6.048 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.196 -0.828 -6.039 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.068 -1.141 -7.169 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.871 -1.352 -7.159 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.734 -1.676 -8.288 1.00 0.00 C ATOM 116 CZ TYR A 10 4.142 -1.772 -8.291 1.00 0.00 C ATOM 117 OH TYR A 10 4.799 -2.298 -9.360 1.00 0.00 O ATOM 0 H TYR A 10 3.998 1.808 -4.281 1.00 0.00 H new ATOM 0 HA TYR A 10 1.449 1.778 -5.816 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.566 -0.348 -3.947 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.054 -0.427 -4.829 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.758 -0.525 -5.168 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.990 -1.071 -7.171 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.948 -1.432 -7.151 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.168 -2.013 -9.144 1.00 0.00 H new ATOM 0 HH TYR A 10 4.152 -2.538 -10.056 1.00 0.00 H new ATOM 127 N ASP A 11 0.015 2.332 -3.786 1.00 0.00 N ATOM 128 CA ASP A 11 -0.724 3.114 -2.777 1.00 0.00 C ATOM 129 C ASP A 11 -2.060 2.497 -2.317 1.00 0.00 C ATOM 130 O ASP A 11 -2.764 1.839 -3.084 1.00 0.00 O ATOM 131 CB ASP A 11 -0.935 4.548 -3.289 1.00 0.00 C ATOM 132 CG ASP A 11 -1.964 4.642 -4.433 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.640 4.253 -5.580 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.091 5.136 -4.192 1.00 0.00 O ATOM 0 H ASP A 11 -0.576 1.977 -4.538 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.099 3.111 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.263 5.177 -2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.019 4.947 -3.634 1.00 0.00 H new ATOM 139 N CYS A 12 -2.416 2.745 -1.056 1.00 0.00 N ATOM 140 CA CYS A 12 -3.722 2.450 -0.468 1.00 0.00 C ATOM 141 C CYS A 12 -4.696 3.615 -0.726 1.00 0.00 C ATOM 142 O CYS A 12 -4.404 4.765 -0.383 1.00 0.00 O ATOM 143 CB CYS A 12 -3.511 2.186 1.028 1.00 0.00 C ATOM 144 SG CYS A 12 -5.101 1.841 1.832 1.00 0.00 S ATOM 0 H CYS A 12 -1.775 3.175 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.170 1.567 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.835 1.342 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.039 3.051 1.495 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.026 2.150 3.093 1.00 0.00 H new ATOM 149 N HIS A 13 -5.871 3.327 -1.293 1.00 0.00 N ATOM 150 CA HIS A 13 -6.923 4.329 -1.518 1.00 0.00 C ATOM 151 C HIS A 13 -7.857 4.532 -0.306 1.00 0.00 C ATOM 152 O HIS A 13 -8.769 5.362 -0.366 1.00 0.00 O ATOM 153 CB HIS A 13 -7.678 4.029 -2.825 1.00 0.00 C ATOM 154 CG HIS A 13 -8.545 2.793 -2.825 1.00 0.00 C ATOM 155 ND1 HIS A 13 -8.316 1.639 -3.540 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.772 2.655 -2.229 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.372 0.824 -3.376 1.00 0.00 C ATOM 158 NE2 HIS A 13 -10.288 1.399 -2.577 1.00 0.00 N ATOM 0 H HIS A 13 -6.122 2.391 -1.611 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.430 5.294 -1.633 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.306 4.888 -3.063 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.948 3.935 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.257 3.387 -1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.471 -0.154 -3.823 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.180 1.001 -2.283 1.00 0.00 H new ATOM 166 N ILE A 14 -7.650 3.786 0.787 1.00 0.00 N ATOM 167 CA ILE A 14 -8.518 3.780 1.976 1.00 0.00 C ATOM 168 C ILE A 14 -7.904 4.591 3.128 1.00 0.00 C ATOM 169 O ILE A 14 -8.606 5.378 3.769 1.00 0.00 O ATOM 170 CB ILE A 14 -8.831 2.329 2.414 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.412 1.458 1.277 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.849 2.329 3.568 1.00 0.00 C ATOM 173 CD1 ILE A 14 -8.374 0.693 0.454 1.00 0.00 C ATOM 0 H ILE A 14 -6.855 3.153 0.873 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.457 4.264 1.708 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.877 1.902 2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.111 0.742 1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.986 2.098 0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.061 1.302 3.867 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.438 2.876 4.416 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.771 2.809 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.878 0.112 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.688 1.399 -0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.815 0.022 1.106 1.00 0.00 H new ATOM 185 N CYS A 15 -6.597 4.420 3.362 1.00 0.00 N ATOM 186 CA CYS A 15 -5.835 5.087 4.435 1.00 0.00 C ATOM 187 C CYS A 15 -4.582 5.856 3.969 1.00 0.00 C ATOM 188 O CYS A 15 -3.838 6.417 4.779 1.00 0.00 O ATOM 189 CB CYS A 15 -5.567 4.107 5.577 1.00 0.00 C ATOM 190 SG CYS A 15 -4.343 2.848 5.161 1.00 0.00 S ATOM 0 H CYS A 15 -6.020 3.797 2.796 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.470 5.888 4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.225 4.662 6.451 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.501 3.619 5.855 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.268 3.421 4.707 1.00 0.00 H new ATOM 195 N GLU A 16 -4.390 5.946 2.651 1.00 0.00 N ATOM 196 CA GLU A 16 -3.401 6.809 1.987 1.00 0.00 C ATOM 197 C GLU A 16 -1.918 6.448 2.224 1.00 0.00 C ATOM 198 O GLU A 16 -1.016 7.228 1.901 1.00 0.00 O ATOM 199 CB GLU A 16 -3.755 8.281 2.275 1.00 0.00 C ATOM 200 CG GLU A 16 -3.604 9.155 1.028 1.00 0.00 C ATOM 201 CD GLU A 16 -3.942 10.626 1.336 1.00 0.00 C ATOM 202 OE1 GLU A 16 -3.029 11.399 1.720 1.00 0.00 O ATOM 203 OE2 GLU A 16 -5.122 11.028 1.189 1.00 0.00 O ATOM 0 H GLU A 16 -4.939 5.399 1.988 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.480 6.627 0.915 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.780 8.344 2.641 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.110 8.662 3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.583 9.084 0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.260 8.785 0.240 1.00 0.00 H new ATOM 210 N ARG A 17 -1.649 5.246 2.753 1.00 0.00 N ATOM 211 CA ARG A 17 -0.300 4.654 2.861 1.00 0.00 C ATOM 212 C ARG A 17 0.253 4.233 1.502 1.00 0.00 C ATOM 213 O ARG A 17 -0.481 4.102 0.521 1.00 0.00 O ATOM 214 CB ARG A 17 -0.312 3.465 3.839 1.00 0.00 C ATOM 215 CG ARG A 17 -0.551 3.939 5.275 1.00 0.00 C ATOM 216 CD ARG A 17 -0.714 2.750 6.224 1.00 0.00 C ATOM 217 NE ARG A 17 -1.268 3.174 7.523 1.00 0.00 N ATOM 218 CZ ARG A 17 -0.604 3.558 8.599 1.00 0.00 C ATOM 219 NH1 ARG A 17 0.699 3.594 8.640 1.00 0.00 N ATOM 220 NH2 ARG A 17 -1.247 3.922 9.672 1.00 0.00 N ATOM 0 H ARG A 17 -2.379 4.640 3.128 1.00 0.00 H new ATOM 0 HA ARG A 17 0.365 5.424 3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.091 2.760 3.550 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.637 2.932 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.285 4.558 5.602 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.444 4.564 5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.371 2.008 5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.252 2.269 6.378 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.285 3.170 7.600 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.243 3.320 7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.174 3.897 9.490 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.267 3.911 9.684 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.731 4.218 10.500 1.00 0.00 H new ATOM 234 N LYS A 18 1.566 4.009 1.465 1.00 0.00 N ATOM 235 CA LYS A 18 2.320 3.639 0.254 1.00 0.00 C ATOM 236 C LYS A 18 3.343 2.528 0.498 1.00 0.00 C ATOM 237 O LYS A 18 3.855 2.381 1.609 1.00 0.00 O ATOM 238 CB LYS A 18 3.003 4.873 -0.353 1.00 0.00 C ATOM 239 CG LYS A 18 2.036 5.966 -0.830 1.00 0.00 C ATOM 240 CD LYS A 18 2.763 7.057 -1.630 1.00 0.00 C ATOM 241 CE LYS A 18 3.729 7.873 -0.760 1.00 0.00 C ATOM 242 NZ LYS A 18 4.444 8.907 -1.552 1.00 0.00 N ATOM 0 H LYS A 18 2.156 4.080 2.294 1.00 0.00 H new ATOM 0 HA LYS A 18 1.593 3.242 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.678 5.301 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.616 4.555 -1.196 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.258 5.519 -1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.541 6.415 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.316 6.596 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.028 7.726 -2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.175 8.352 0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.454 7.204 -0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.087 9.437 -0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.993 8.448 -2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.753 9.560 -1.974 1.00 0.00 H new ATOM 256 N PHE A 19 3.651 1.770 -0.557 1.00 0.00 N ATOM 257 CA PHE A 19 4.475 0.562 -0.523 1.00 0.00 C ATOM 258 C PHE A 19 5.459 0.497 -1.695 1.00 0.00 C ATOM 259 O PHE A 19 5.217 1.050 -2.773 1.00 0.00 O ATOM 260 CB PHE A 19 3.551 -0.657 -0.556 1.00 0.00 C ATOM 261 CG PHE A 19 2.463 -0.588 0.497 1.00 0.00 C ATOM 262 CD1 PHE A 19 2.727 -1.035 1.801 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.241 0.051 0.204 1.00 0.00 C ATOM 264 CE1 PHE A 19 1.778 -0.835 2.817 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.296 0.262 1.222 1.00 0.00 C ATOM 266 CZ PHE A 19 0.573 -0.174 2.530 1.00 0.00 C ATOM 0 H PHE A 19 3.319 1.991 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 19 5.068 0.577 0.392 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.093 -0.736 -1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.141 -1.561 -0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.659 -1.533 2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.031 0.378 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.975 -1.189 3.818 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.638 0.757 1.001 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.145 0.001 3.318 1.00 0.00 H new ATOM 276 N LYS A 20 6.571 -0.209 -1.483 1.00 0.00 N ATOM 277 CA LYS A 20 7.664 -0.317 -2.455 1.00 0.00 C ATOM 278 C LYS A 20 7.319 -1.232 -3.635 1.00 0.00 C ATOM 279 O LYS A 20 7.652 -0.914 -4.775 1.00 0.00 O ATOM 280 CB LYS A 20 8.917 -0.805 -1.710 1.00 0.00 C ATOM 281 CG LYS A 20 10.213 -0.610 -2.509 1.00 0.00 C ATOM 282 CD LYS A 20 10.714 0.839 -2.618 1.00 0.00 C ATOM 283 CE LYS A 20 11.161 1.467 -1.288 1.00 0.00 C ATOM 284 NZ LYS A 20 12.419 0.866 -0.768 1.00 0.00 N ATOM 0 H LYS A 20 6.741 -0.728 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 20 7.845 0.664 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.999 -0.272 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.801 -1.862 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.996 -1.213 -2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.060 -0.999 -3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.550 0.868 -3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.920 1.452 -3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.304 2.539 -1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.370 1.344 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.677 1.324 0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.278 -0.152 -0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.183 1.006 -1.460 1.00 0.00 H new ATOM 298 N ASN A 21 6.630 -2.339 -3.354 1.00 0.00 N ATOM 299 CA ASN A 21 6.175 -3.322 -4.343 1.00 0.00 C ATOM 300 C ASN A 21 4.655 -3.543 -4.260 1.00 0.00 C ATOM 301 O ASN A 21 4.015 -3.254 -3.245 1.00 0.00 O ATOM 302 CB ASN A 21 6.960 -4.644 -4.202 1.00 0.00 C ATOM 303 CG ASN A 21 6.905 -5.201 -2.798 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.963 -5.865 -2.422 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.866 -4.906 -1.964 1.00 0.00 N ATOM 0 H ASN A 21 6.364 -2.586 -2.401 1.00 0.00 H new ATOM 0 HA ASN A 21 6.380 -2.922 -5.336 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.555 -5.379 -4.898 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.000 -4.477 -4.483 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.823 -5.234 -0.999 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.660 -4.348 -2.278 1.00 0.00 H new ATOM 312 N GLU A 22 4.092 -4.085 -5.338 1.00 0.00 N ATOM 313 CA GLU A 22 2.651 -4.338 -5.462 1.00 0.00 C ATOM 314 C GLU A 22 2.171 -5.392 -4.453 1.00 0.00 C ATOM 315 O GLU A 22 1.075 -5.288 -3.905 1.00 0.00 O ATOM 316 CB GLU A 22 2.357 -4.787 -6.904 1.00 0.00 C ATOM 317 CG GLU A 22 0.877 -4.901 -7.297 1.00 0.00 C ATOM 318 CD GLU A 22 0.034 -3.627 -7.134 1.00 0.00 C ATOM 319 OE1 GLU A 22 -0.161 -3.138 -6.000 1.00 0.00 O ATOM 320 OE2 GLU A 22 -0.505 -3.106 -8.138 1.00 0.00 O ATOM 0 H GLU A 22 4.626 -4.365 -6.161 1.00 0.00 H new ATOM 0 HA GLU A 22 2.107 -3.420 -5.239 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.838 -4.085 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.828 -5.757 -7.062 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.822 -5.218 -8.339 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.423 -5.691 -6.699 1.00 0.00 H new ATOM 327 N LEU A 23 3.032 -6.368 -4.142 1.00 0.00 N ATOM 328 CA LEU A 23 2.792 -7.388 -3.121 1.00 0.00 C ATOM 329 C LEU A 23 2.563 -6.757 -1.735 1.00 0.00 C ATOM 330 O LEU A 23 1.568 -7.069 -1.087 1.00 0.00 O ATOM 331 CB LEU A 23 3.965 -8.388 -3.153 1.00 0.00 C ATOM 332 CG LEU A 23 4.007 -9.367 -1.959 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.773 -10.270 -1.897 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.246 -10.257 -2.067 1.00 0.00 C ATOM 0 H LEU A 23 3.935 -6.471 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 23 1.872 -7.931 -3.336 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.909 -8.964 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.901 -7.830 -3.181 1.00 0.00 H new ATOM 0 HG LEU A 23 4.033 -8.760 -1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.854 -10.938 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.878 -9.656 -1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.707 -10.860 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.273 -10.947 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.207 -10.823 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.142 -9.636 -2.057 1.00 0.00 H new ATOM 346 N ASP A 24 3.435 -5.842 -1.302 1.00 0.00 N ATOM 347 CA ASP A 24 3.358 -5.167 -0.001 1.00 0.00 C ATOM 348 C ASP A 24 2.082 -4.325 0.151 1.00 0.00 C ATOM 349 O ASP A 24 1.479 -4.303 1.228 1.00 0.00 O ATOM 350 CB ASP A 24 4.627 -4.331 0.264 1.00 0.00 C ATOM 351 CG ASP A 24 5.689 -5.120 1.046 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.334 -5.725 2.086 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.881 -5.109 0.660 1.00 0.00 O ATOM 0 H ASP A 24 4.235 -5.542 -1.860 1.00 0.00 H new ATOM 0 HA ASP A 24 3.303 -5.946 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.048 -4.002 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.359 -3.434 0.822 1.00 0.00 H new ATOM 358 N ARG A 25 1.620 -3.706 -0.944 1.00 0.00 N ATOM 359 CA ARG A 25 0.336 -2.993 -0.994 1.00 0.00 C ATOM 360 C ARG A 25 -0.841 -3.957 -0.985 1.00 0.00 C ATOM 361 O ARG A 25 -1.776 -3.752 -0.216 1.00 0.00 O ATOM 362 CB ARG A 25 0.309 -2.041 -2.202 1.00 0.00 C ATOM 363 CG ARG A 25 -0.855 -1.032 -2.176 1.00 0.00 C ATOM 364 CD ARG A 25 -2.056 -1.424 -3.036 1.00 0.00 C ATOM 365 NE ARG A 25 -1.715 -1.442 -4.469 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.279 -0.779 -5.461 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.116 0.201 -5.284 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.988 -1.093 -6.685 1.00 0.00 N ATOM 0 H ARG A 25 2.131 -3.686 -1.827 1.00 0.00 H new ATOM 0 HA ARG A 25 0.236 -2.388 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.251 -1.493 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.245 -2.631 -3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.188 -0.908 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.486 -0.063 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.414 -2.408 -2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.872 -0.722 -2.864 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.938 -2.049 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.367 0.493 -4.339 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.521 0.677 -6.090 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.328 -1.847 -6.875 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.419 -0.586 -7.458 1.00 0.00 H new ATOM 382 N ASP A 26 -0.785 -5.033 -1.767 1.00 0.00 N ATOM 383 CA ASP A 26 -1.856 -6.030 -1.847 1.00 0.00 C ATOM 384 C ASP A 26 -2.105 -6.708 -0.491 1.00 0.00 C ATOM 385 O ASP A 26 -3.260 -6.818 -0.073 1.00 0.00 O ATOM 386 CB ASP A 26 -1.538 -7.105 -2.907 1.00 0.00 C ATOM 387 CG ASP A 26 -1.938 -6.742 -4.350 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.825 -5.880 -4.561 1.00 0.00 O ATOM 389 OD2 ASP A 26 -1.435 -7.409 -5.288 1.00 0.00 O ATOM 0 H ASP A 26 0.011 -5.241 -2.369 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.760 -5.496 -2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.468 -7.309 -2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.045 -8.029 -2.628 1.00 0.00 H new ATOM 394 N ARG A 27 -1.045 -7.101 0.239 1.00 0.00 N ATOM 395 CA ARG A 27 -1.194 -7.681 1.585 1.00 0.00 C ATOM 396 C ARG A 27 -1.663 -6.680 2.643 1.00 0.00 C ATOM 397 O ARG A 27 -2.293 -7.084 3.618 1.00 0.00 O ATOM 398 CB ARG A 27 0.033 -8.488 2.024 1.00 0.00 C ATOM 399 CG ARG A 27 1.320 -7.684 2.240 1.00 0.00 C ATOM 400 CD ARG A 27 2.333 -8.572 2.983 1.00 0.00 C ATOM 401 NE ARG A 27 3.690 -7.996 3.052 1.00 0.00 N ATOM 402 CZ ARG A 27 4.757 -8.587 3.561 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.713 -9.767 4.117 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.904 -7.982 3.514 1.00 0.00 N ATOM 0 H ARG A 27 -0.079 -7.027 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.011 -8.397 1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.209 -9.005 2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.228 -9.254 1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.730 -7.361 1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.111 -6.783 2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.972 -8.750 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.384 -9.542 2.488 1.00 0.00 H new ATOM 0 HE ARG A 27 3.816 -7.057 2.673 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.829 -10.272 4.172 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.563 -10.184 4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.976 -7.059 3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.733 -8.430 3.904 1.00 0.00 H new ATOM 418 N HIS A 28 -1.435 -5.384 2.435 1.00 0.00 N ATOM 419 CA HIS A 28 -2.043 -4.337 3.254 1.00 0.00 C ATOM 420 C HIS A 28 -3.534 -4.143 2.935 1.00 0.00 C ATOM 421 O HIS A 28 -4.316 -3.959 3.860 1.00 0.00 O ATOM 422 CB HIS A 28 -1.247 -3.037 3.091 1.00 0.00 C ATOM 423 CG HIS A 28 -1.949 -1.865 3.717 1.00 0.00 C ATOM 424 ND1 HIS A 28 -1.924 -1.516 5.044 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.780 -0.988 3.075 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.720 -0.451 5.211 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.278 -0.083 4.032 1.00 0.00 N ATOM 0 H HIS A 28 -0.826 -5.031 1.697 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.001 -4.645 4.299 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.263 -3.155 3.545 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.087 -2.840 2.031 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.013 -0.990 2.020 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.893 0.045 6.154 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.925 0.689 3.871 1.00 0.00 H new ATOM 435 N MET A 29 -3.987 -4.240 1.676 1.00 0.00 N ATOM 436 CA MET A 29 -5.420 -4.074 1.360 1.00 0.00 C ATOM 437 C MET A 29 -6.323 -5.120 2.047 1.00 0.00 C ATOM 438 O MET A 29 -7.507 -4.860 2.262 1.00 0.00 O ATOM 439 CB MET A 29 -5.674 -4.068 -0.152 1.00 0.00 C ATOM 440 CG MET A 29 -4.831 -3.046 -0.923 1.00 0.00 C ATOM 441 SD MET A 29 -5.562 -2.423 -2.460 1.00 0.00 S ATOM 442 CE MET A 29 -6.749 -1.246 -1.762 1.00 0.00 C ATOM 0 H MET A 29 -3.394 -4.430 0.868 1.00 0.00 H new ATOM 0 HA MET A 29 -5.692 -3.099 1.765 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.471 -5.063 -0.548 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.729 -3.862 -0.332 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.632 -2.198 -0.267 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.868 -3.500 -1.158 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.657 -1.243 -2.366 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.993 -1.538 -0.741 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.312 -0.247 -1.759 1.00 0.00 H new ATOM 452 N LEU A 30 -5.760 -6.258 2.479 1.00 0.00 N ATOM 453 CA LEU A 30 -6.438 -7.269 3.301 1.00 0.00 C ATOM 454 C LEU A 30 -6.990 -6.700 4.624 1.00 0.00 C ATOM 455 O LEU A 30 -8.018 -7.179 5.106 1.00 0.00 O ATOM 456 CB LEU A 30 -5.469 -8.426 3.617 1.00 0.00 C ATOM 457 CG LEU A 30 -4.807 -9.112 2.408 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.860 -10.212 2.889 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.819 -9.740 1.450 1.00 0.00 C ATOM 0 H LEU A 30 -4.795 -6.506 2.260 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.287 -7.625 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.682 -8.045 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.012 -9.182 4.184 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.269 -8.332 1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.395 -10.693 2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.088 -9.776 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.422 -10.952 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.291 -10.208 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.402 -10.493 1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.486 -8.967 1.068 1.00 0.00 H new ATOM 471 N VAL A 31 -6.363 -5.661 5.197 1.00 0.00 N ATOM 472 CA VAL A 31 -6.822 -5.025 6.453 1.00 0.00 C ATOM 473 C VAL A 31 -8.125 -4.230 6.274 1.00 0.00 C ATOM 474 O VAL A 31 -8.845 -3.983 7.243 1.00 0.00 O ATOM 475 CB VAL A 31 -5.729 -4.152 7.111 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.351 -4.823 7.143 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.615 -2.725 6.558 1.00 0.00 C ATOM 0 H VAL A 31 -5.523 -5.234 4.807 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.036 -5.849 7.134 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.086 -4.055 8.136 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.632 -4.155 7.618 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.412 -5.752 7.709 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.028 -5.039 6.125 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.821 -2.194 7.083 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.382 -2.765 5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.560 -2.202 6.703 1.00 0.00 H new