USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 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 12 CYS SG : rot -156:sc= 2.52 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0103 X(o=5.7,f=5.7) USER MOD Set 1.3: A 15 CYS SG : rot -147:sc= 3.07 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.104 K(o=5.7,f=2.3) USER MOD Set 1.5: A 29 MET CE :methyl -156:sc=-3.11e-05 (180deg=-0.303) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0.857 (180deg=0.857) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.33 K(o=1.3,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.122 3.261 -4.539 1.00 0.00 N ATOM 88 CA LEU A 9 5.563 3.188 -5.896 1.00 0.00 C ATOM 89 C LEU A 9 4.062 2.844 -5.949 1.00 0.00 C ATOM 90 O LEU A 9 3.392 3.196 -6.922 1.00 0.00 O ATOM 91 CB LEU A 9 6.371 2.136 -6.680 1.00 0.00 C ATOM 92 CG LEU A 9 7.833 2.508 -6.992 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.518 1.333 -7.692 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.952 3.733 -7.904 1.00 0.00 C ATOM 0 HA LEU A 9 5.643 4.181 -6.337 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.366 1.205 -6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.858 1.939 -7.621 1.00 0.00 H new ATOM 0 HG LEU A 9 8.307 2.743 -6.039 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.553 1.595 -7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.496 0.459 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.994 1.107 -8.621 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.004 3.948 -8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.451 3.532 -8.851 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.486 4.592 -7.422 1.00 0.00 H new ATOM 106 N TYR A 10 3.532 2.175 -4.920 1.00 0.00 N ATOM 107 CA TYR A 10 2.151 1.667 -4.862 1.00 0.00 C ATOM 108 C TYR A 10 1.390 2.264 -3.678 1.00 0.00 C ATOM 109 O TYR A 10 1.968 2.445 -2.610 1.00 0.00 O ATOM 110 CB TYR A 10 2.165 0.132 -4.797 1.00 0.00 C ATOM 111 CG TYR A 10 2.846 -0.491 -6.000 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.245 -0.649 -6.015 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.087 -0.839 -7.133 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.889 -1.134 -7.170 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.725 -1.340 -8.285 1.00 0.00 C ATOM 116 CZ TYR A 10 4.130 -1.482 -8.308 1.00 0.00 C ATOM 117 OH TYR A 10 4.759 -1.963 -9.415 1.00 0.00 O ATOM 0 H TYR A 10 4.066 1.964 -4.077 1.00 0.00 H new ATOM 0 HA TYR A 10 1.628 1.974 -5.768 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.676 -0.186 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.141 -0.236 -4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.825 -0.398 -5.139 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.013 -0.722 -7.119 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.964 -1.240 -7.185 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.140 -1.615 -9.150 1.00 0.00 H new ATOM 0 HH TYR A 10 4.096 -2.156 -10.110 1.00 0.00 H new ATOM 127 N ASP A 11 0.099 2.552 -3.850 1.00 0.00 N ATOM 128 CA ASP A 11 -0.716 3.297 -2.880 1.00 0.00 C ATOM 129 C ASP A 11 -2.049 2.616 -2.528 1.00 0.00 C ATOM 130 O ASP A 11 -2.717 2.023 -3.381 1.00 0.00 O ATOM 131 CB ASP A 11 -0.936 4.732 -3.381 1.00 0.00 C ATOM 132 CG ASP A 11 -1.895 4.827 -4.585 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.497 4.444 -5.712 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.034 5.322 -4.415 1.00 0.00 O ATOM 0 H ASP A 11 -0.422 2.271 -4.681 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.154 3.316 -1.946 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.331 5.336 -2.564 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.026 5.162 -3.659 1.00 0.00 H new ATOM 139 N CYS A 12 -2.428 2.729 -1.253 1.00 0.00 N ATOM 140 CA CYS A 12 -3.733 2.360 -0.709 1.00 0.00 C ATOM 141 C CYS A 12 -4.788 3.431 -1.037 1.00 0.00 C ATOM 142 O CYS A 12 -4.575 4.626 -0.810 1.00 0.00 O ATOM 143 CB CYS A 12 -3.562 2.170 0.803 1.00 0.00 C ATOM 144 SG CYS A 12 -5.161 1.788 1.578 1.00 0.00 S ATOM 0 H CYS A 12 -1.801 3.099 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.091 1.434 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.855 1.364 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.143 3.074 1.245 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.122 2.113 2.836 1.00 0.00 H new ATOM 149 N HIS A 13 -5.953 2.996 -1.527 1.00 0.00 N ATOM 150 CA HIS A 13 -7.102 3.862 -1.811 1.00 0.00 C ATOM 151 C HIS A 13 -8.096 3.987 -0.634 1.00 0.00 C ATOM 152 O HIS A 13 -9.127 4.650 -0.771 1.00 0.00 O ATOM 153 CB HIS A 13 -7.758 3.432 -3.134 1.00 0.00 C ATOM 154 CG HIS A 13 -8.320 2.032 -3.148 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.741 0.928 -3.733 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.540 1.637 -2.665 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.589 -0.107 -3.608 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.701 0.275 -2.954 1.00 0.00 N ATOM 0 H HIS A 13 -6.127 2.014 -1.741 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.733 4.880 -1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.561 4.131 -3.366 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.020 3.518 -3.932 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.253 2.265 -2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.404 -1.104 -3.980 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.502 -0.310 -2.716 1.00 0.00 H new ATOM 166 N ILE A 14 -7.797 3.379 0.525 1.00 0.00 N ATOM 167 CA ILE A 14 -8.627 3.441 1.745 1.00 0.00 C ATOM 168 C ILE A 14 -8.032 4.403 2.791 1.00 0.00 C ATOM 169 O ILE A 14 -8.773 5.181 3.397 1.00 0.00 O ATOM 170 CB ILE A 14 -8.814 2.040 2.364 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.218 0.946 1.354 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.818 2.079 3.532 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.583 1.125 0.694 1.00 0.00 C ATOM 0 H ILE A 14 -6.954 2.818 0.646 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.602 3.825 1.445 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.828 1.761 2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.460 0.902 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.206 -0.017 1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.930 1.078 3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.451 2.755 4.305 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.784 2.432 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.764 0.301 0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.359 1.135 1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.602 2.067 0.147 1.00 0.00 H new ATOM 185 N CYS A 15 -6.709 4.347 2.998 1.00 0.00 N ATOM 186 CA CYS A 15 -5.994 5.050 4.076 1.00 0.00 C ATOM 187 C CYS A 15 -4.704 5.777 3.644 1.00 0.00 C ATOM 188 O CYS A 15 -3.997 6.363 4.470 1.00 0.00 O ATOM 189 CB CYS A 15 -5.768 4.097 5.250 1.00 0.00 C ATOM 190 SG CYS A 15 -4.512 2.850 4.912 1.00 0.00 S ATOM 0 H CYS A 15 -6.088 3.797 2.405 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.641 5.867 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.473 4.673 6.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.708 3.602 5.495 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.821 1.746 5.525 1.00 0.00 H new ATOM 195 N GLU A 16 -4.426 5.787 2.337 1.00 0.00 N ATOM 196 CA GLU A 16 -3.364 6.574 1.694 1.00 0.00 C ATOM 197 C GLU A 16 -1.914 6.160 2.034 1.00 0.00 C ATOM 198 O GLU A 16 -0.954 6.829 1.634 1.00 0.00 O ATOM 199 CB GLU A 16 -3.658 8.070 1.904 1.00 0.00 C ATOM 200 CG GLU A 16 -3.328 8.898 0.659 1.00 0.00 C ATOM 201 CD GLU A 16 -3.534 10.402 0.922 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.677 10.901 0.778 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.548 11.101 1.264 1.00 0.00 O ATOM 0 H GLU A 16 -4.954 5.225 1.669 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.397 6.347 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.710 8.201 2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.077 8.439 2.749 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.296 8.716 0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.960 8.581 -0.170 1.00 0.00 H new ATOM 210 N ARG A 17 -1.735 5.029 2.730 1.00 0.00 N ATOM 211 CA ARG A 17 -0.430 4.375 2.939 1.00 0.00 C ATOM 212 C ARG A 17 0.190 3.917 1.620 1.00 0.00 C ATOM 213 O ARG A 17 -0.518 3.639 0.651 1.00 0.00 O ATOM 214 CB ARG A 17 -0.575 3.195 3.911 1.00 0.00 C ATOM 215 CG ARG A 17 -0.169 3.615 5.328 1.00 0.00 C ATOM 216 CD ARG A 17 -0.536 2.535 6.344 1.00 0.00 C ATOM 217 NE ARG A 17 -1.970 2.622 6.687 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.551 2.472 7.861 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.898 2.143 8.939 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.835 2.653 7.943 1.00 0.00 N ATOM 0 H ARG A 17 -2.507 4.531 3.173 1.00 0.00 H new ATOM 0 HA ARG A 17 0.245 5.110 3.377 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.606 2.841 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.047 2.364 3.579 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.904 3.802 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.664 4.550 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.312 1.550 5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.068 2.652 7.244 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.597 2.826 5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.891 1.989 8.898 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.394 2.039 9.824 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.369 2.905 7.111 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.309 2.543 8.839 1.00 0.00 H new ATOM 234 N LYS A 18 1.522 3.849 1.584 1.00 0.00 N ATOM 235 CA LYS A 18 2.305 3.589 0.363 1.00 0.00 C ATOM 236 C LYS A 18 3.425 2.572 0.581 1.00 0.00 C ATOM 237 O LYS A 18 3.967 2.457 1.683 1.00 0.00 O ATOM 238 CB LYS A 18 2.824 4.909 -0.227 1.00 0.00 C ATOM 239 CG LYS A 18 1.706 5.754 -0.864 1.00 0.00 C ATOM 240 CD LYS A 18 2.172 7.167 -1.240 1.00 0.00 C ATOM 241 CE LYS A 18 2.406 8.048 -0.004 1.00 0.00 C ATOM 242 NZ LYS A 18 1.133 8.505 0.620 1.00 0.00 N ATOM 0 H LYS A 18 2.102 3.974 2.414 1.00 0.00 H new ATOM 0 HA LYS A 18 1.636 3.130 -0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.309 5.488 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.584 4.693 -0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.338 5.248 -1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.869 5.825 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.094 7.102 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.426 7.635 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.987 7.491 0.731 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.000 8.917 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.345 9.082 1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.596 9.074 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.568 7.678 0.902 1.00 0.00 H new ATOM 256 N PHE A 19 3.763 1.848 -0.486 1.00 0.00 N ATOM 257 CA PHE A 19 4.614 0.648 -0.458 1.00 0.00 C ATOM 258 C PHE A 19 5.606 0.561 -1.624 1.00 0.00 C ATOM 259 O PHE A 19 5.424 1.186 -2.675 1.00 0.00 O ATOM 260 CB PHE A 19 3.704 -0.588 -0.461 1.00 0.00 C ATOM 261 CG PHE A 19 2.696 -0.587 0.677 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.059 -1.089 1.940 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.434 0.012 0.502 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.169 -0.983 3.024 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.546 0.126 1.588 1.00 0.00 C ATOM 266 CZ PHE A 19 0.920 -0.365 2.851 1.00 0.00 C ATOM 0 H PHE A 19 3.444 2.084 -1.426 1.00 0.00 H new ATOM 0 HA PHE A 19 5.221 0.702 0.446 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.171 -0.638 -1.411 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.319 -1.485 -0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.023 -1.557 2.078 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.146 0.386 -0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.447 -1.377 3.990 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.420 0.589 1.451 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.246 -0.267 3.689 1.00 0.00 H new ATOM 276 N LYS A 20 6.653 -0.253 -1.438 1.00 0.00 N ATOM 277 CA LYS A 20 7.758 -0.427 -2.395 1.00 0.00 C ATOM 278 C LYS A 20 7.396 -1.293 -3.606 1.00 0.00 C ATOM 279 O LYS A 20 7.866 -1.025 -4.710 1.00 0.00 O ATOM 280 CB LYS A 20 8.980 -1.023 -1.671 1.00 0.00 C ATOM 281 CG LYS A 20 9.569 -0.088 -0.601 1.00 0.00 C ATOM 282 CD LYS A 20 10.710 -0.734 0.203 1.00 0.00 C ATOM 283 CE LYS A 20 11.932 -1.067 -0.662 1.00 0.00 C ATOM 284 NZ LYS A 20 13.029 -1.658 0.152 1.00 0.00 N ATOM 0 H LYS A 20 6.760 -0.823 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 20 7.988 0.564 -2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.693 -1.964 -1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.751 -1.255 -2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.939 0.817 -1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.777 0.216 0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.011 -0.059 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.345 -1.646 0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.644 -1.765 -1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.289 -0.162 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.841 -1.872 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.319 -0.981 0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.695 -2.534 0.601 1.00 0.00 H new ATOM 298 N ASN A 21 6.561 -2.316 -3.406 1.00 0.00 N ATOM 299 CA ASN A 21 6.083 -3.229 -4.449 1.00 0.00 C ATOM 300 C ASN A 21 4.558 -3.406 -4.373 1.00 0.00 C ATOM 301 O ASN A 21 3.925 -3.136 -3.351 1.00 0.00 O ATOM 302 CB ASN A 21 6.828 -4.579 -4.379 1.00 0.00 C ATOM 303 CG ASN A 21 6.809 -5.177 -2.991 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.844 -5.786 -2.578 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.834 -4.973 -2.206 1.00 0.00 N ATOM 0 H ASN A 21 6.187 -2.539 -2.484 1.00 0.00 H new ATOM 0 HA ASN A 21 6.304 -2.787 -5.420 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.372 -5.279 -5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.861 -4.438 -4.696 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.821 -5.325 -1.249 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.646 -4.461 -2.551 1.00 0.00 H new ATOM 312 N GLU A 22 3.981 -3.884 -5.477 1.00 0.00 N ATOM 313 CA GLU A 22 2.540 -4.103 -5.624 1.00 0.00 C ATOM 314 C GLU A 22 2.036 -5.129 -4.602 1.00 0.00 C ATOM 315 O GLU A 22 0.981 -4.940 -4.003 1.00 0.00 O ATOM 316 CB GLU A 22 2.254 -4.577 -7.060 1.00 0.00 C ATOM 317 CG GLU A 22 0.772 -4.463 -7.431 1.00 0.00 C ATOM 318 CD GLU A 22 0.535 -4.858 -8.901 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.604 -6.068 -9.231 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.274 -3.965 -9.743 1.00 0.00 O ATOM 0 H GLU A 22 4.512 -4.135 -6.311 1.00 0.00 H new ATOM 0 HA GLU A 22 2.011 -3.169 -5.436 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.847 -3.987 -7.759 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.573 -5.614 -7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.180 -5.106 -6.779 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.431 -3.441 -7.266 1.00 0.00 H new ATOM 327 N LEU A 23 2.840 -6.166 -4.345 1.00 0.00 N ATOM 328 CA LEU A 23 2.578 -7.207 -3.354 1.00 0.00 C ATOM 329 C LEU A 23 2.375 -6.622 -1.948 1.00 0.00 C ATOM 330 O LEU A 23 1.351 -6.898 -1.330 1.00 0.00 O ATOM 331 CB LEU A 23 3.725 -8.236 -3.418 1.00 0.00 C ATOM 332 CG LEU A 23 3.731 -9.260 -2.262 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.464 -10.118 -2.230 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.936 -10.188 -2.403 1.00 0.00 C ATOM 0 H LEU A 23 3.721 -6.306 -4.840 1.00 0.00 H new ATOM 0 HA LEU A 23 1.640 -7.712 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.661 -8.775 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.675 -7.702 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 23 3.779 -8.689 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.521 -10.820 -1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.593 -9.476 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.375 -10.670 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.937 -10.909 -1.586 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.878 -10.717 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.854 -9.601 -2.370 1.00 0.00 H new ATOM 346 N ASP A 24 3.305 -5.798 -1.457 1.00 0.00 N ATOM 347 CA ASP A 24 3.275 -5.213 -0.109 1.00 0.00 C ATOM 348 C ASP A 24 2.052 -4.313 0.122 1.00 0.00 C ATOM 349 O ASP A 24 1.497 -4.292 1.224 1.00 0.00 O ATOM 350 CB ASP A 24 4.585 -4.459 0.192 1.00 0.00 C ATOM 351 CG ASP A 24 5.724 -5.369 0.689 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.448 -6.355 1.414 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.910 -5.054 0.431 1.00 0.00 O ATOM 0 H ASP A 24 4.121 -5.511 -1.998 1.00 0.00 H new ATOM 0 HA ASP A 24 3.184 -6.043 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.912 -3.943 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.389 -3.694 0.943 1.00 0.00 H new ATOM 358 N ARG A 25 1.577 -3.638 -0.932 1.00 0.00 N ATOM 359 CA ARG A 25 0.326 -2.865 -0.912 1.00 0.00 C ATOM 360 C ARG A 25 -0.896 -3.777 -0.979 1.00 0.00 C ATOM 361 O ARG A 25 -1.836 -3.602 -0.209 1.00 0.00 O ATOM 362 CB ARG A 25 0.364 -1.832 -2.046 1.00 0.00 C ATOM 363 CG ARG A 25 -0.719 -0.734 -1.976 1.00 0.00 C ATOM 364 CD ARG A 25 -2.098 -1.143 -2.476 1.00 0.00 C ATOM 365 NE ARG A 25 -1.988 -1.821 -3.767 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.456 -1.445 -4.939 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.940 -0.253 -5.160 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.422 -2.296 -5.917 1.00 0.00 N ATOM 0 H ARG A 25 2.054 -3.612 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 25 0.237 -2.331 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.343 -1.354 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.265 -2.357 -2.996 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.810 -0.403 -0.942 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.380 0.124 -2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.575 -1.802 -1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.733 -0.263 -2.573 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.480 -2.705 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.967 0.434 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.291 -0.009 -6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.040 -3.230 -5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.778 -2.032 -6.836 1.00 0.00 H new ATOM 382 N ASP A 26 -0.876 -4.781 -1.848 1.00 0.00 N ATOM 383 CA ASP A 26 -1.990 -5.710 -2.043 1.00 0.00 C ATOM 384 C ASP A 26 -2.294 -6.519 -0.770 1.00 0.00 C ATOM 385 O ASP A 26 -3.466 -6.682 -0.414 1.00 0.00 O ATOM 386 CB ASP A 26 -1.696 -6.643 -3.230 1.00 0.00 C ATOM 387 CG ASP A 26 -2.021 -6.031 -4.609 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.114 -4.786 -4.749 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.220 -6.817 -5.567 1.00 0.00 O ATOM 0 H ASP A 26 -0.075 -4.978 -2.447 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.881 -5.123 -2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.642 -6.921 -3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.271 -7.561 -3.107 1.00 0.00 H new ATOM 394 N ARG A 27 -1.264 -6.959 -0.027 1.00 0.00 N ATOM 395 CA ARG A 27 -1.443 -7.609 1.287 1.00 0.00 C ATOM 396 C ARG A 27 -1.862 -6.649 2.406 1.00 0.00 C ATOM 397 O ARG A 27 -2.497 -7.082 3.363 1.00 0.00 O ATOM 398 CB ARG A 27 -0.223 -8.459 1.666 1.00 0.00 C ATOM 399 CG ARG A 27 1.043 -7.636 1.936 1.00 0.00 C ATOM 400 CD ARG A 27 2.180 -8.514 2.467 1.00 0.00 C ATOM 401 NE ARG A 27 3.362 -7.707 2.822 1.00 0.00 N ATOM 402 CZ ARG A 27 3.695 -7.224 4.003 1.00 0.00 C ATOM 403 NH1 ARG A 27 2.986 -7.414 5.081 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.782 -6.520 4.097 1.00 0.00 N ATOM 0 H ARG A 27 -0.289 -6.876 -0.316 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.291 -8.285 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.461 -9.045 2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.021 -9.167 0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.361 -7.143 1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.821 -6.851 2.658 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.837 -9.065 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.454 -9.252 1.713 1.00 0.00 H new ATOM 0 HE ARG A 27 4.003 -7.496 2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.126 -7.960 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.292 -7.016 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.354 -6.353 3.270 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.063 -6.134 4.998 1.00 0.00 H new ATOM 418 N HIS A 28 -1.574 -5.352 2.286 1.00 0.00 N ATOM 419 CA HIS A 28 -2.115 -4.331 3.185 1.00 0.00 C ATOM 420 C HIS A 28 -3.624 -4.108 2.973 1.00 0.00 C ATOM 421 O HIS A 28 -4.336 -3.905 3.951 1.00 0.00 O ATOM 422 CB HIS A 28 -1.293 -3.040 3.042 1.00 0.00 C ATOM 423 CG HIS A 28 -1.990 -1.843 3.622 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.035 -1.493 4.950 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.790 -0.970 2.938 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.845 -0.437 5.074 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.352 -0.076 3.869 1.00 0.00 N ATOM 0 H HIS A 28 -0.959 -4.980 1.563 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.023 -4.681 4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.330 -3.170 3.537 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.087 -2.860 1.987 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.961 -0.967 1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.066 0.061 6.007 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -4.004 0.684 3.677 1.00 0.00 H new ATOM 435 N MET A 29 -4.172 -4.227 1.756 1.00 0.00 N ATOM 436 CA MET A 29 -5.626 -4.098 1.531 1.00 0.00 C ATOM 437 C MET A 29 -6.462 -5.122 2.331 1.00 0.00 C ATOM 438 O MET A 29 -7.629 -4.865 2.633 1.00 0.00 O ATOM 439 CB MET A 29 -5.972 -4.197 0.036 1.00 0.00 C ATOM 440 CG MET A 29 -5.145 -3.284 -0.877 1.00 0.00 C ATOM 441 SD MET A 29 -4.991 -1.548 -0.370 1.00 0.00 S ATOM 442 CE MET A 29 -6.670 -0.964 -0.697 1.00 0.00 C ATOM 0 H MET A 29 -3.634 -4.412 0.910 1.00 0.00 H new ATOM 0 HA MET A 29 -5.892 -3.107 1.899 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.836 -5.229 -0.286 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.028 -3.959 -0.095 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.143 -3.704 -0.961 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.586 -3.310 -1.874 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.656 0.114 -0.854 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.059 -1.456 -1.589 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.309 -1.198 0.155 1.00 0.00 H new ATOM 452 N LEU A 30 -5.857 -6.241 2.747 1.00 0.00 N ATOM 453 CA LEU A 30 -6.469 -7.254 3.617 1.00 0.00 C ATOM 454 C LEU A 30 -6.863 -6.712 5.004 1.00 0.00 C ATOM 455 O LEU A 30 -7.797 -7.233 5.614 1.00 0.00 O ATOM 456 CB LEU A 30 -5.498 -8.437 3.791 1.00 0.00 C ATOM 457 CG LEU A 30 -4.988 -9.099 2.495 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.009 -10.223 2.836 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.111 -9.688 1.645 1.00 0.00 C ATOM 0 H LEU A 30 -4.900 -6.474 2.480 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.389 -7.572 3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.636 -8.091 4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.992 -9.200 4.393 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.503 -8.312 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.652 -10.687 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.163 -9.814 3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.513 -10.971 3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.689 -10.139 0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.641 -10.448 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.806 -8.897 1.362 1.00 0.00 H new ATOM 471 N VAL A 31 -6.195 -5.658 5.502 1.00 0.00 N ATOM 472 CA VAL A 31 -6.540 -5.014 6.790 1.00 0.00 C ATOM 473 C VAL A 31 -7.864 -4.241 6.715 1.00 0.00 C ATOM 474 O VAL A 31 -8.542 -4.066 7.729 1.00 0.00 O ATOM 475 CB VAL A 31 -5.413 -4.114 7.351 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.023 -4.752 7.233 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.384 -2.681 6.799 1.00 0.00 C ATOM 0 H VAL A 31 -5.402 -5.226 5.028 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.665 -5.837 7.494 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.673 -4.029 8.406 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.275 -4.073 7.643 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.005 -5.690 7.788 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.800 -4.947 6.184 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.559 -2.132 7.254 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.248 -2.710 5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.324 -2.182 7.033 1.00 0.00 H new