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 -155:sc= 2.49 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0439 X(o=4.8,f=4.8) USER MOD Set 1.3: A 15 CYS SG : rot -144:sc= 2.19 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.263 K(o=4.8,f=1.3) USER MOD Set 1.5: A 29 MET CE :methyl -154:sc= -0.121 (180deg=-0.324) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.55 (180deg=0.51) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.00043) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.108 3.220 -4.744 1.00 0.00 N ATOM 88 CA LEU A 9 5.529 3.055 -6.081 1.00 0.00 C ATOM 89 C LEU A 9 4.025 2.720 -6.075 1.00 0.00 C ATOM 90 O LEU A 9 3.334 3.004 -7.056 1.00 0.00 O ATOM 91 CB LEU A 9 6.318 1.952 -6.808 1.00 0.00 C ATOM 92 CG LEU A 9 7.778 2.300 -7.163 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.436 1.096 -7.841 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.892 3.495 -8.112 1.00 0.00 C ATOM 0 HA LEU A 9 5.609 4.012 -6.597 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.318 1.059 -6.184 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.790 1.698 -7.727 1.00 0.00 H new ATOM 0 HG LEU A 9 8.274 2.560 -6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.468 1.339 -8.093 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.420 0.243 -7.163 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.890 0.847 -8.751 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.943 3.692 -8.325 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.369 3.272 -9.042 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.446 4.374 -7.646 1.00 0.00 H new ATOM 106 N TYR A 10 3.518 2.143 -4.981 1.00 0.00 N ATOM 107 CA TYR A 10 2.137 1.661 -4.842 1.00 0.00 C ATOM 108 C TYR A 10 1.441 2.299 -3.639 1.00 0.00 C ATOM 109 O TYR A 10 2.063 2.515 -2.600 1.00 0.00 O ATOM 110 CB TYR A 10 2.131 0.129 -4.746 1.00 0.00 C ATOM 111 CG TYR A 10 2.778 -0.534 -5.949 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.172 -0.734 -5.975 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.998 -0.875 -7.071 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.791 -1.256 -7.126 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.611 -1.405 -8.221 1.00 0.00 C ATOM 116 CZ TYR A 10 4.012 -1.591 -8.255 1.00 0.00 C ATOM 117 OH TYR A 10 4.617 -2.104 -9.361 1.00 0.00 O ATOM 0 H TYR A 10 4.074 1.993 -4.139 1.00 0.00 H new ATOM 0 HA TYR A 10 1.573 1.957 -5.727 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.656 -0.177 -3.841 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.103 -0.221 -4.652 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.768 -0.486 -5.109 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.928 -0.729 -7.049 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.861 -1.400 -7.146 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.011 -1.670 -9.079 1.00 0.00 H new ATOM 0 HH TYR A 10 3.943 -2.283 -10.049 1.00 0.00 H new ATOM 127 N ASP A 11 0.144 2.584 -3.768 1.00 0.00 N ATOM 128 CA ASP A 11 -0.646 3.321 -2.775 1.00 0.00 C ATOM 129 C ASP A 11 -1.989 2.650 -2.438 1.00 0.00 C ATOM 130 O ASP A 11 -2.626 2.015 -3.286 1.00 0.00 O ATOM 131 CB ASP A 11 -0.844 4.775 -3.234 1.00 0.00 C ATOM 132 CG ASP A 11 -1.790 4.910 -4.442 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.374 4.594 -5.583 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.942 5.374 -4.261 1.00 0.00 O ATOM 0 H ASP A 11 -0.400 2.303 -4.584 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.077 3.312 -1.846 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.240 5.360 -2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.125 5.203 -3.491 1.00 0.00 H new ATOM 139 N CYS A 12 -2.401 2.813 -1.182 1.00 0.00 N ATOM 140 CA CYS A 12 -3.690 2.406 -0.634 1.00 0.00 C ATOM 141 C CYS A 12 -4.775 3.452 -0.951 1.00 0.00 C ATOM 142 O CYS A 12 -4.590 4.650 -0.717 1.00 0.00 O ATOM 143 CB CYS A 12 -3.497 2.201 0.872 1.00 0.00 C ATOM 144 SG CYS A 12 -5.080 1.808 1.671 1.00 0.00 S ATOM 0 H CYS A 12 -1.809 3.258 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.034 1.476 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.785 1.394 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.073 3.102 1.316 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.027 2.141 2.927 1.00 0.00 H new ATOM 149 N HIS A 13 -5.928 2.996 -1.445 1.00 0.00 N ATOM 150 CA HIS A 13 -7.091 3.846 -1.728 1.00 0.00 C ATOM 151 C HIS A 13 -8.073 3.977 -0.542 1.00 0.00 C ATOM 152 O HIS A 13 -9.121 4.614 -0.683 1.00 0.00 O ATOM 153 CB HIS A 13 -7.755 3.401 -3.043 1.00 0.00 C ATOM 154 CG HIS A 13 -8.319 2.000 -3.039 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.763 0.898 -3.650 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.523 1.607 -2.519 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.610 -0.135 -3.501 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.698 0.246 -2.807 1.00 0.00 N ATOM 0 H HIS A 13 -6.084 2.012 -1.664 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.733 4.866 -1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.559 4.098 -3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.021 3.477 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.217 2.236 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.441 -1.130 -3.884 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.491 -0.338 -2.543 1.00 0.00 H new ATOM 166 N ILE A 14 -7.749 3.400 0.626 1.00 0.00 N ATOM 167 CA ILE A 14 -8.572 3.463 1.852 1.00 0.00 C ATOM 168 C ILE A 14 -7.974 4.426 2.891 1.00 0.00 C ATOM 169 O ILE A 14 -8.706 5.228 3.477 1.00 0.00 O ATOM 170 CB ILE A 14 -8.749 2.061 2.473 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.166 0.971 1.464 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.735 2.104 3.657 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.551 1.132 0.846 1.00 0.00 C ATOM 0 H ILE A 14 -6.890 2.864 0.751 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.550 3.845 1.560 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.760 1.775 2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.431 0.947 0.660 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.123 0.004 1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.843 1.104 4.077 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.355 2.780 4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.706 2.458 3.310 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.738 0.311 0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.304 1.121 1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.602 2.079 0.309 1.00 0.00 H new ATOM 185 N CYS A 15 -6.652 4.349 3.111 1.00 0.00 N ATOM 186 CA CYS A 15 -5.927 5.075 4.167 1.00 0.00 C ATOM 187 C CYS A 15 -4.672 5.829 3.689 1.00 0.00 C ATOM 188 O CYS A 15 -3.960 6.445 4.488 1.00 0.00 O ATOM 189 CB CYS A 15 -5.644 4.139 5.342 1.00 0.00 C ATOM 190 SG CYS A 15 -4.370 2.905 4.981 1.00 0.00 S ATOM 0 H CYS A 15 -6.040 3.763 2.543 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.586 5.875 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.333 4.731 6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.566 3.629 5.622 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.667 1.788 5.576 1.00 0.00 H new ATOM 195 N GLU A 16 -4.431 5.827 2.376 1.00 0.00 N ATOM 196 CA GLU A 16 -3.397 6.614 1.690 1.00 0.00 C ATOM 197 C GLU A 16 -1.935 6.217 1.991 1.00 0.00 C ATOM 198 O GLU A 16 -1.001 6.861 1.494 1.00 0.00 O ATOM 199 CB GLU A 16 -3.697 8.111 1.899 1.00 0.00 C ATOM 200 CG GLU A 16 -3.458 8.923 0.621 1.00 0.00 C ATOM 201 CD GLU A 16 -3.635 10.431 0.876 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.790 10.922 0.901 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.612 11.143 1.038 1.00 0.00 O ATOM 0 H GLU A 16 -4.974 5.252 1.731 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.461 6.376 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.732 8.233 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.068 8.500 2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.452 8.731 0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.153 8.599 -0.154 1.00 0.00 H new ATOM 210 N ARG A 17 -1.726 5.129 2.751 1.00 0.00 N ATOM 211 CA ARG A 17 -0.419 4.484 2.978 1.00 0.00 C ATOM 212 C ARG A 17 0.204 3.964 1.686 1.00 0.00 C ATOM 213 O ARG A 17 -0.481 3.772 0.679 1.00 0.00 O ATOM 214 CB ARG A 17 -0.540 3.351 4.009 1.00 0.00 C ATOM 215 CG ARG A 17 -0.696 3.920 5.421 1.00 0.00 C ATOM 216 CD ARG A 17 -0.862 2.772 6.416 1.00 0.00 C ATOM 217 NE ARG A 17 -1.038 3.260 7.797 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.152 3.671 8.378 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.303 3.719 7.769 1.00 0.00 N ATOM 220 NH2 ARG A 17 -2.130 4.052 9.623 1.00 0.00 N ATOM 0 H ARG A 17 -2.486 4.658 3.241 1.00 0.00 H new ATOM 0 HA ARG A 17 0.247 5.251 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.398 2.723 3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.344 2.715 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.177 4.519 5.682 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.561 4.582 5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.724 2.168 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.012 2.122 6.369 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.197 3.283 8.374 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.376 3.430 6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.131 4.045 8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.255 4.033 10.147 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.988 4.370 10.074 1.00 0.00 H new ATOM 234 N LYS A 18 1.519 3.755 1.719 1.00 0.00 N ATOM 235 CA LYS A 18 2.339 3.497 0.518 1.00 0.00 C ATOM 236 C LYS A 18 3.438 2.458 0.698 1.00 0.00 C ATOM 237 O LYS A 18 3.956 2.267 1.800 1.00 0.00 O ATOM 238 CB LYS A 18 2.942 4.809 0.003 1.00 0.00 C ATOM 239 CG LYS A 18 1.844 5.783 -0.424 1.00 0.00 C ATOM 240 CD LYS A 18 2.419 7.016 -1.107 1.00 0.00 C ATOM 241 CE LYS A 18 1.272 7.881 -1.624 1.00 0.00 C ATOM 242 NZ LYS A 18 0.465 8.486 -0.524 1.00 0.00 N ATOM 0 H LYS A 18 2.058 3.758 2.585 1.00 0.00 H new ATOM 0 HA LYS A 18 1.652 3.070 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.554 5.263 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.601 4.605 -0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.155 5.280 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.267 6.087 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.031 7.583 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.069 6.721 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.676 8.675 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.622 7.275 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.234 9.142 -0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.027 7.734 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.093 9.004 0.123 1.00 0.00 H new ATOM 256 N PHE A 19 3.790 1.816 -0.417 1.00 0.00 N ATOM 257 CA PHE A 19 4.647 0.626 -0.456 1.00 0.00 C ATOM 258 C PHE A 19 5.603 0.588 -1.659 1.00 0.00 C ATOM 259 O PHE A 19 5.376 1.231 -2.691 1.00 0.00 O ATOM 260 CB PHE A 19 3.743 -0.616 -0.458 1.00 0.00 C ATOM 261 CG PHE A 19 2.737 -0.628 0.684 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.097 -1.150 1.941 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.480 -0.012 0.523 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.213 -1.047 3.028 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.599 0.103 1.613 1.00 0.00 C ATOM 266 CZ PHE A 19 0.970 -0.409 2.868 1.00 0.00 C ATOM 0 H PHE A 19 3.480 2.115 -1.342 1.00 0.00 H new ATOM 0 HA PHE A 19 5.288 0.652 0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.207 -0.666 -1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.364 -1.510 -0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.055 -1.631 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.191 0.374 -0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.488 -1.458 3.988 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.360 0.583 1.486 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.300 -0.312 3.710 1.00 0.00 H new ATOM 276 N LYS A 20 6.677 -0.203 -1.528 1.00 0.00 N ATOM 277 CA LYS A 20 7.713 -0.384 -2.561 1.00 0.00 C ATOM 278 C LYS A 20 7.281 -1.315 -3.697 1.00 0.00 C ATOM 279 O LYS A 20 7.630 -1.075 -4.852 1.00 0.00 O ATOM 280 CB LYS A 20 9.004 -0.930 -1.926 1.00 0.00 C ATOM 281 CG LYS A 20 9.575 -0.017 -0.833 1.00 0.00 C ATOM 282 CD LYS A 20 10.960 -0.495 -0.379 1.00 0.00 C ATOM 283 CE LYS A 20 11.506 0.429 0.716 1.00 0.00 C ATOM 284 NZ LYS A 20 12.851 -0.002 1.176 1.00 0.00 N ATOM 0 H LYS A 20 6.856 -0.747 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 20 7.884 0.601 -2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.804 -1.913 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.754 -1.066 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.645 1.004 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.896 0.002 0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.895 -1.517 -0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.644 -0.509 -1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.560 1.450 0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.818 0.439 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.189 0.646 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.794 -0.967 1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.513 0.013 0.374 1.00 0.00 H new ATOM 298 N ASN A 21 6.521 -2.359 -3.367 1.00 0.00 N ATOM 299 CA ASN A 21 6.030 -3.374 -4.303 1.00 0.00 C ATOM 300 C ASN A 21 4.498 -3.415 -4.341 1.00 0.00 C ATOM 301 O ASN A 21 3.822 -3.057 -3.373 1.00 0.00 O ATOM 302 CB ASN A 21 6.577 -4.765 -3.936 1.00 0.00 C ATOM 303 CG ASN A 21 8.085 -4.803 -3.782 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.841 -4.838 -4.743 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.559 -4.800 -2.561 1.00 0.00 N ATOM 0 H ASN A 21 6.219 -2.528 -2.408 1.00 0.00 H new ATOM 0 HA ASN A 21 6.389 -3.097 -5.294 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.117 -5.093 -3.004 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.281 -5.477 -4.706 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.567 -4.827 -2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.920 -4.771 -1.766 1.00 0.00 H new ATOM 312 N GLU A 22 3.963 -3.943 -5.440 1.00 0.00 N ATOM 313 CA GLU A 22 2.523 -4.175 -5.605 1.00 0.00 C ATOM 314 C GLU A 22 2.026 -5.183 -4.564 1.00 0.00 C ATOM 315 O GLU A 22 0.990 -4.975 -3.939 1.00 0.00 O ATOM 316 CB GLU A 22 2.250 -4.676 -7.034 1.00 0.00 C ATOM 317 CG GLU A 22 0.763 -4.608 -7.400 1.00 0.00 C ATOM 318 CD GLU A 22 0.533 -5.042 -8.859 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.600 -6.261 -9.158 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.276 -4.170 -9.725 1.00 0.00 O ATOM 0 H GLU A 22 4.517 -4.225 -6.249 1.00 0.00 H new ATOM 0 HA GLU A 22 1.981 -3.242 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.824 -4.078 -7.742 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.599 -5.704 -7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.191 -5.251 -6.731 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.396 -3.592 -7.257 1.00 0.00 H new ATOM 327 N LEU A 23 2.829 -6.224 -4.309 1.00 0.00 N ATOM 328 CA LEU A 23 2.592 -7.239 -3.284 1.00 0.00 C ATOM 329 C LEU A 23 2.427 -6.616 -1.895 1.00 0.00 C ATOM 330 O LEU A 23 1.425 -6.886 -1.240 1.00 0.00 O ATOM 331 CB LEU A 23 3.749 -8.257 -3.324 1.00 0.00 C ATOM 332 CG LEU A 23 3.784 -9.258 -2.150 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.534 -10.136 -2.082 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.011 -10.159 -2.289 1.00 0.00 C ATOM 0 H LEU A 23 3.690 -6.385 -4.831 1.00 0.00 H new ATOM 0 HA LEU A 23 1.654 -7.753 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.686 -8.818 -4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.692 -7.711 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 23 3.827 -8.672 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.615 -10.820 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.653 -9.506 -1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.441 -10.709 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.038 -10.867 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.957 -10.704 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.914 -9.549 -2.274 1.00 0.00 H new ATOM 346 N ASP A 24 3.370 -5.775 -1.453 1.00 0.00 N ATOM 347 CA ASP A 24 3.352 -5.187 -0.103 1.00 0.00 C ATOM 348 C ASP A 24 2.122 -4.301 0.159 1.00 0.00 C ATOM 349 O ASP A 24 1.598 -4.281 1.274 1.00 0.00 O ATOM 350 CB ASP A 24 4.643 -4.399 0.142 1.00 0.00 C ATOM 351 CG ASP A 24 5.847 -5.320 0.355 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.795 -6.165 1.283 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.838 -5.181 -0.395 1.00 0.00 O ATOM 0 H ASP A 24 4.167 -5.482 -2.018 1.00 0.00 H new ATOM 0 HA ASP A 24 3.286 -6.016 0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.834 -3.744 -0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.517 -3.760 1.016 1.00 0.00 H new ATOM 358 N ARG A 25 1.618 -3.634 -0.884 1.00 0.00 N ATOM 359 CA ARG A 25 0.365 -2.866 -0.844 1.00 0.00 C ATOM 360 C ARG A 25 -0.848 -3.786 -0.883 1.00 0.00 C ATOM 361 O ARG A 25 -1.775 -3.618 -0.095 1.00 0.00 O ATOM 362 CB ARG A 25 0.384 -1.836 -1.986 1.00 0.00 C ATOM 363 CG ARG A 25 -0.700 -0.738 -1.911 1.00 0.00 C ATOM 364 CD ARG A 25 -2.082 -1.161 -2.379 1.00 0.00 C ATOM 365 NE ARG A 25 -1.995 -1.850 -3.664 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.466 -1.472 -4.835 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.936 -0.275 -5.057 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.453 -2.330 -5.808 1.00 0.00 N ATOM 0 H ARG A 25 2.075 -3.611 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 25 0.284 -2.325 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.362 -1.356 -2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.274 -2.366 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.773 -0.392 -0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.375 0.112 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.539 -1.816 -1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.726 -0.286 -2.471 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.504 -2.744 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.949 0.415 -4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.290 -0.029 -5.982 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.085 -3.269 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.811 -2.066 -6.726 1.00 0.00 H new ATOM 382 N ASP A 26 -0.838 -4.795 -1.747 1.00 0.00 N ATOM 383 CA ASP A 26 -1.949 -5.732 -1.920 1.00 0.00 C ATOM 384 C ASP A 26 -2.228 -6.539 -0.638 1.00 0.00 C ATOM 385 O ASP A 26 -3.392 -6.707 -0.263 1.00 0.00 O ATOM 386 CB ASP A 26 -1.665 -6.666 -3.109 1.00 0.00 C ATOM 387 CG ASP A 26 -2.019 -6.058 -4.483 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.113 -4.814 -4.627 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.239 -6.847 -5.433 1.00 0.00 O ATOM 0 H ASP A 26 -0.045 -4.991 -2.359 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.848 -5.153 -2.130 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.608 -6.934 -3.103 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.229 -7.589 -2.975 1.00 0.00 H new ATOM 394 N ARG A 27 -1.183 -6.967 0.090 1.00 0.00 N ATOM 395 CA ARG A 27 -1.323 -7.623 1.407 1.00 0.00 C ATOM 396 C ARG A 27 -1.765 -6.677 2.530 1.00 0.00 C ATOM 397 O ARG A 27 -2.341 -7.133 3.516 1.00 0.00 O ATOM 398 CB ARG A 27 -0.063 -8.420 1.772 1.00 0.00 C ATOM 399 CG ARG A 27 1.169 -7.543 2.023 1.00 0.00 C ATOM 400 CD ARG A 27 2.366 -8.370 2.507 1.00 0.00 C ATOM 401 NE ARG A 27 3.548 -7.524 2.770 1.00 0.00 N ATOM 402 CZ ARG A 27 3.852 -6.879 3.881 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.120 -6.932 4.958 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.931 -6.159 3.908 1.00 0.00 N ATOM 0 H ARG A 27 -0.215 -6.869 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.144 -8.332 1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.264 -9.012 2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.159 -9.121 0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.436 -7.020 1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.929 -6.782 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.093 -8.906 3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.616 -9.121 1.757 1.00 0.00 H new ATOM 0 HE ARG A 27 4.210 -7.426 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.267 -7.491 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.400 -6.414 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.525 -6.100 3.081 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.185 -5.652 4.756 1.00 0.00 H new ATOM 418 N HIS A 28 -1.556 -5.370 2.378 1.00 0.00 N ATOM 419 CA HIS A 28 -2.113 -4.349 3.268 1.00 0.00 C ATOM 420 C HIS A 28 -3.612 -4.105 3.010 1.00 0.00 C ATOM 421 O HIS A 28 -4.353 -3.920 3.971 1.00 0.00 O ATOM 422 CB HIS A 28 -1.266 -3.073 3.160 1.00 0.00 C ATOM 423 CG HIS A 28 -1.951 -1.866 3.738 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.009 -1.524 5.066 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.700 -0.957 3.042 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.780 -0.435 5.182 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.243 -0.045 3.968 1.00 0.00 N ATOM 0 H HIS A 28 -0.988 -4.984 1.624 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.063 -4.705 4.297 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.318 -3.228 3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.033 -2.885 2.112 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.849 -0.941 1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.002 0.064 6.114 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.857 0.745 3.767 1.00 0.00 H new ATOM 435 N MET A 29 -4.120 -4.187 1.773 1.00 0.00 N ATOM 436 CA MET A 29 -5.568 -4.040 1.512 1.00 0.00 C ATOM 437 C MET A 29 -6.426 -5.089 2.251 1.00 0.00 C ATOM 438 O MET A 29 -7.598 -4.839 2.541 1.00 0.00 O ATOM 439 CB MET A 29 -5.878 -4.089 0.008 1.00 0.00 C ATOM 440 CG MET A 29 -5.039 -3.138 -0.855 1.00 0.00 C ATOM 441 SD MET A 29 -4.907 -1.425 -0.273 1.00 0.00 S ATOM 442 CE MET A 29 -6.584 -0.841 -0.614 1.00 0.00 C ATOM 0 H MET A 29 -3.558 -4.353 0.938 1.00 0.00 H new ATOM 0 HA MET A 29 -5.836 -3.059 1.904 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.725 -5.108 -0.347 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.932 -3.855 -0.139 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.033 -3.549 -0.937 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.462 -3.126 -1.860 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.570 0.239 -0.762 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.962 -1.326 -1.514 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.232 -1.084 0.228 1.00 0.00 H new ATOM 452 N LEU A 30 -5.833 -6.226 2.635 1.00 0.00 N ATOM 453 CA LEU A 30 -6.461 -7.266 3.459 1.00 0.00 C ATOM 454 C LEU A 30 -6.927 -6.757 4.838 1.00 0.00 C ATOM 455 O LEU A 30 -7.878 -7.308 5.393 1.00 0.00 O ATOM 456 CB LEU A 30 -5.470 -8.426 3.668 1.00 0.00 C ATOM 457 CG LEU A 30 -4.870 -9.061 2.399 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.916 -10.190 2.786 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.930 -9.640 1.465 1.00 0.00 C ATOM 0 H LEU A 30 -4.874 -6.455 2.373 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.348 -7.595 2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.650 -8.065 4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.976 -9.208 4.233 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.350 -8.261 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.495 -10.635 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.111 -9.791 3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.460 -10.950 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.446 -10.073 0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.493 -10.413 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.609 -8.848 1.150 1.00 0.00 H new ATOM 471 N VAL A 31 -6.302 -5.704 5.385 1.00 0.00 N ATOM 472 CA VAL A 31 -6.709 -5.099 6.672 1.00 0.00 C ATOM 473 C VAL A 31 -8.023 -4.308 6.561 1.00 0.00 C ATOM 474 O VAL A 31 -8.722 -4.119 7.558 1.00 0.00 O ATOM 475 CB VAL A 31 -5.598 -4.228 7.305 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.212 -4.882 7.244 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.525 -2.785 6.787 1.00 0.00 C ATOM 0 H VAL A 31 -5.501 -5.245 4.952 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.884 -5.940 7.343 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.907 -4.163 8.348 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.477 -4.221 7.704 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.233 -5.830 7.781 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.939 -5.060 6.204 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.715 -2.258 7.292 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.339 -2.793 5.713 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.469 -2.278 6.988 1.00 0.00 H new