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 12 CYS SG : rot -151:sc= 2.28 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0674 X(o=5.4,f=5.4) USER MOD Set 1.3: A 15 CYS SG : rot -149:sc= 3.01 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.204 K(o=5.4,f=2.2) USER MOD Set 1.5: A 29 MET CE :methyl -162:sc= 0 (180deg=-0.421) 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= 1.17 K(o=1.2,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.049 3.083 -4.857 1.00 0.00 N ATOM 88 CA LEU A 9 5.426 2.918 -6.178 1.00 0.00 C ATOM 89 C LEU A 9 3.918 2.612 -6.127 1.00 0.00 C ATOM 90 O LEU A 9 3.207 2.892 -7.095 1.00 0.00 O ATOM 91 CB LEU A 9 6.177 1.797 -6.916 1.00 0.00 C ATOM 92 CG LEU A 9 7.630 2.114 -7.320 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.250 0.890 -7.995 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.732 3.292 -8.294 1.00 0.00 C ATOM 0 HA LEU A 9 5.505 3.869 -6.705 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.182 0.910 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.617 1.542 -7.816 1.00 0.00 H new ATOM 0 HG LEU A 9 8.159 2.380 -6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.278 1.114 -8.281 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.241 0.049 -7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.674 0.634 -8.884 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.778 3.469 -8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.177 3.061 -9.203 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.314 4.185 -7.830 1.00 0.00 H new ATOM 106 N TYR A 10 3.431 2.060 -5.014 1.00 0.00 N ATOM 107 CA TYR A 10 2.051 1.588 -4.834 1.00 0.00 C ATOM 108 C TYR A 10 1.368 2.285 -3.653 1.00 0.00 C ATOM 109 O TYR A 10 2.017 2.637 -2.669 1.00 0.00 O ATOM 110 CB TYR A 10 2.046 0.058 -4.701 1.00 0.00 C ATOM 111 CG TYR A 10 2.678 -0.620 -5.904 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.066 -0.854 -5.930 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.895 -0.928 -7.033 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.677 -1.369 -7.089 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.500 -1.448 -8.193 1.00 0.00 C ATOM 116 CZ TYR A 10 3.896 -1.660 -8.227 1.00 0.00 C ATOM 117 OH TYR A 10 4.495 -2.156 -9.346 1.00 0.00 O ATOM 0 H TYR A 10 4.005 1.923 -4.182 1.00 0.00 H new ATOM 0 HA TYR A 10 1.464 1.852 -5.714 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.585 -0.229 -3.798 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.020 -0.292 -4.585 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.664 -0.638 -5.057 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.828 -0.765 -7.009 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.743 -1.541 -7.107 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.897 -1.685 -9.057 1.00 0.00 H new ATOM 0 HH TYR A 10 3.819 -2.304 -10.040 1.00 0.00 H new ATOM 127 N ASP A 11 0.052 2.485 -3.748 1.00 0.00 N ATOM 128 CA ASP A 11 -0.734 3.325 -2.835 1.00 0.00 C ATOM 129 C ASP A 11 -2.073 2.686 -2.434 1.00 0.00 C ATOM 130 O ASP A 11 -2.727 2.006 -3.233 1.00 0.00 O ATOM 131 CB ASP A 11 -0.934 4.685 -3.517 1.00 0.00 C ATOM 132 CG ASP A 11 -1.910 5.622 -2.786 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.505 6.245 -1.779 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.065 5.766 -3.254 1.00 0.00 O ATOM 0 H ASP A 11 -0.514 2.057 -4.481 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.191 3.443 -1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.033 5.181 -3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.298 4.520 -4.531 1.00 0.00 H new ATOM 139 N CYS A 12 -2.462 2.928 -1.182 1.00 0.00 N ATOM 140 CA CYS A 12 -3.739 2.537 -0.589 1.00 0.00 C ATOM 141 C CYS A 12 -4.807 3.627 -0.802 1.00 0.00 C ATOM 142 O CYS A 12 -4.677 4.760 -0.325 1.00 0.00 O ATOM 143 CB CYS A 12 -3.517 2.231 0.896 1.00 0.00 C ATOM 144 SG CYS A 12 -5.116 1.859 1.672 1.00 0.00 S ATOM 0 H CYS A 12 -1.865 3.427 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.116 1.640 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.839 1.385 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.049 3.083 1.389 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.074 2.186 2.930 1.00 0.00 H new ATOM 149 N HIS A 13 -5.904 3.260 -1.467 1.00 0.00 N ATOM 150 CA HIS A 13 -7.049 4.145 -1.703 1.00 0.00 C ATOM 151 C HIS A 13 -8.038 4.222 -0.517 1.00 0.00 C ATOM 152 O HIS A 13 -9.063 4.899 -0.621 1.00 0.00 O ATOM 153 CB HIS A 13 -7.716 3.776 -3.039 1.00 0.00 C ATOM 154 CG HIS A 13 -8.262 2.371 -3.117 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.666 1.298 -3.743 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.477 1.943 -2.653 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.501 0.248 -3.658 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.620 0.590 -2.993 1.00 0.00 N ATOM 0 H HIS A 13 -6.025 2.328 -1.863 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.673 5.165 -1.779 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.530 4.476 -3.226 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.989 3.911 -3.840 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.199 2.543 -2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.302 -0.732 -4.066 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.413 -0.014 -2.779 1.00 0.00 H new ATOM 166 N ILE A 14 -7.745 3.553 0.610 1.00 0.00 N ATOM 167 CA ILE A 14 -8.579 3.564 1.829 1.00 0.00 C ATOM 168 C ILE A 14 -7.994 4.486 2.912 1.00 0.00 C ATOM 169 O ILE A 14 -8.741 5.243 3.538 1.00 0.00 O ATOM 170 CB ILE A 14 -8.764 2.140 2.394 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.138 1.081 1.336 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.790 2.134 3.543 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.498 1.263 0.667 1.00 0.00 C ATOM 0 H ILE A 14 -6.908 2.978 0.704 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.554 3.955 1.539 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.784 1.851 2.774 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.370 1.081 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.115 0.099 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.903 1.119 3.925 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.443 2.786 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.751 2.492 3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.657 0.464 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.283 1.229 1.423 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.527 2.226 0.157 1.00 0.00 H new ATOM 185 N CYS A 15 -6.672 4.422 3.133 1.00 0.00 N ATOM 186 CA CYS A 15 -5.975 5.076 4.253 1.00 0.00 C ATOM 187 C CYS A 15 -4.675 5.818 3.875 1.00 0.00 C ATOM 188 O CYS A 15 -3.977 6.356 4.740 1.00 0.00 O ATOM 189 CB CYS A 15 -5.783 4.077 5.394 1.00 0.00 C ATOM 190 SG CYS A 15 -4.518 2.844 5.039 1.00 0.00 S ATOM 0 H CYS A 15 -6.042 3.901 2.523 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.623 5.884 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.513 4.617 6.302 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.729 3.573 5.592 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.818 1.730 5.637 1.00 0.00 H new ATOM 195 N GLU A 16 -4.386 5.904 2.576 1.00 0.00 N ATOM 196 CA GLU A 16 -3.326 6.735 1.988 1.00 0.00 C ATOM 197 C GLU A 16 -1.878 6.312 2.326 1.00 0.00 C ATOM 198 O GLU A 16 -0.924 7.065 2.101 1.00 0.00 O ATOM 199 CB GLU A 16 -3.640 8.215 2.272 1.00 0.00 C ATOM 200 CG GLU A 16 -3.321 9.113 1.072 1.00 0.00 C ATOM 201 CD GLU A 16 -3.636 10.588 1.386 1.00 0.00 C ATOM 202 OE1 GLU A 16 -2.744 11.314 1.891 1.00 0.00 O ATOM 203 OE2 GLU A 16 -4.779 11.040 1.124 1.00 0.00 O ATOM 0 H GLU A 16 -4.903 5.376 1.873 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.341 6.571 0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.694 8.318 2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.065 8.548 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.269 9.011 0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.901 8.790 0.207 1.00 0.00 H new ATOM 210 N ARG A 17 -1.699 5.092 2.851 1.00 0.00 N ATOM 211 CA ARG A 17 -0.389 4.437 3.020 1.00 0.00 C ATOM 212 C ARG A 17 0.213 4.013 1.680 1.00 0.00 C ATOM 213 O ARG A 17 -0.505 3.796 0.704 1.00 0.00 O ATOM 214 CB ARG A 17 -0.515 3.242 3.979 1.00 0.00 C ATOM 215 CG ARG A 17 -0.140 3.657 5.405 1.00 0.00 C ATOM 216 CD ARG A 17 -0.501 2.568 6.414 1.00 0.00 C ATOM 217 NE ARG A 17 -1.932 2.648 6.768 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.500 2.499 7.948 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.835 2.184 9.023 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.786 2.665 8.045 1.00 0.00 N ATOM 0 H ARG A 17 -2.476 4.518 3.178 1.00 0.00 H new ATOM 0 HA ARG A 17 0.297 5.163 3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.536 2.860 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.134 2.432 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.929 3.863 5.457 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.656 4.581 5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.278 1.587 5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.109 2.678 7.311 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.567 2.845 5.995 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.826 2.041 8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.323 2.081 9.913 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.333 2.905 7.218 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.248 2.555 8.948 1.00 0.00 H new ATOM 234 N LYS A 18 1.541 3.879 1.644 1.00 0.00 N ATOM 235 CA LYS A 18 2.309 3.597 0.417 1.00 0.00 C ATOM 236 C LYS A 18 3.402 2.551 0.606 1.00 0.00 C ATOM 237 O LYS A 18 3.953 2.400 1.699 1.00 0.00 O ATOM 238 CB LYS A 18 2.907 4.889 -0.151 1.00 0.00 C ATOM 239 CG LYS A 18 1.843 5.842 -0.695 1.00 0.00 C ATOM 240 CD LYS A 18 2.512 6.983 -1.461 1.00 0.00 C ATOM 241 CE LYS A 18 1.420 7.911 -1.979 1.00 0.00 C ATOM 242 NZ LYS A 18 1.977 9.060 -2.741 1.00 0.00 N ATOM 0 H LYS A 18 2.126 3.964 2.475 1.00 0.00 H new ATOM 0 HA LYS A 18 1.598 3.175 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.477 5.394 0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.608 4.640 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.160 5.303 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.247 6.243 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.197 7.527 -0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.102 6.591 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.740 7.348 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.833 8.284 -1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.200 9.665 -3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.606 9.613 -2.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.515 8.707 -3.558 1.00 0.00 H new ATOM 256 N PHE A 19 3.714 1.849 -0.484 1.00 0.00 N ATOM 257 CA PHE A 19 4.570 0.660 -0.492 1.00 0.00 C ATOM 258 C PHE A 19 5.486 0.587 -1.721 1.00 0.00 C ATOM 259 O PHE A 19 5.229 1.198 -2.764 1.00 0.00 O ATOM 260 CB PHE A 19 3.688 -0.593 -0.411 1.00 0.00 C ATOM 261 CG PHE A 19 2.717 -0.584 0.759 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.115 -1.075 2.017 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.443 -0.007 0.608 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.245 -0.979 3.118 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.575 0.097 1.711 1.00 0.00 C ATOM 266 CZ PHE A 19 0.979 -0.385 2.968 1.00 0.00 C ATOM 0 H PHE A 19 3.369 2.098 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 19 5.227 0.721 0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.124 -0.690 -1.339 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.328 -1.472 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.089 -1.526 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.129 0.358 -0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.550 -1.362 4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.400 0.546 1.592 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.318 -0.299 3.818 1.00 0.00 H new ATOM 276 N LYS A 20 6.570 -0.182 -1.590 1.00 0.00 N ATOM 277 CA LYS A 20 7.616 -0.329 -2.611 1.00 0.00 C ATOM 278 C LYS A 20 7.266 -1.344 -3.701 1.00 0.00 C ATOM 279 O LYS A 20 7.518 -1.095 -4.878 1.00 0.00 O ATOM 280 CB LYS A 20 8.920 -0.688 -1.887 1.00 0.00 C ATOM 281 CG LYS A 20 10.128 -0.610 -2.830 1.00 0.00 C ATOM 282 CD LYS A 20 11.469 -0.484 -2.096 1.00 0.00 C ATOM 283 CE LYS A 20 11.615 0.872 -1.387 1.00 0.00 C ATOM 284 NZ LYS A 20 13.000 1.081 -0.900 1.00 0.00 N ATOM 0 H LYS A 20 6.751 -0.734 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 20 7.723 0.613 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.069 -0.010 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.843 -1.694 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.148 -1.502 -3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.005 0.245 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.558 -1.287 -1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.285 -0.610 -2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.344 1.674 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.921 0.922 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.066 2.005 -0.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.249 0.328 -0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.658 1.057 -1.705 1.00 0.00 H new ATOM 298 N ASN A 21 6.650 -2.456 -3.304 1.00 0.00 N ATOM 299 CA ASN A 21 6.140 -3.495 -4.208 1.00 0.00 C ATOM 300 C ASN A 21 4.608 -3.496 -4.276 1.00 0.00 C ATOM 301 O ASN A 21 3.924 -3.073 -3.341 1.00 0.00 O ATOM 302 CB ASN A 21 6.642 -4.884 -3.782 1.00 0.00 C ATOM 303 CG ASN A 21 8.148 -4.971 -3.634 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.912 -4.789 -4.571 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.607 -5.256 -2.441 1.00 0.00 N ATOM 0 H ASN A 21 6.486 -2.668 -2.320 1.00 0.00 H new ATOM 0 HA ASN A 21 6.521 -3.264 -5.203 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.177 -5.153 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.315 -5.619 -4.517 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.612 -5.328 -2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.959 -5.406 -1.668 1.00 0.00 H new ATOM 312 N GLU A 22 4.074 -4.060 -5.360 1.00 0.00 N ATOM 313 CA GLU A 22 2.628 -4.249 -5.540 1.00 0.00 C ATOM 314 C GLU A 22 2.090 -5.233 -4.496 1.00 0.00 C ATOM 315 O GLU A 22 1.057 -4.985 -3.874 1.00 0.00 O ATOM 316 CB GLU A 22 2.350 -4.755 -6.964 1.00 0.00 C ATOM 317 CG GLU A 22 0.862 -4.692 -7.326 1.00 0.00 C ATOM 318 CD GLU A 22 0.628 -5.132 -8.785 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.703 -6.352 -9.078 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.359 -4.266 -9.653 1.00 0.00 O ATOM 0 H GLU A 22 4.632 -4.401 -6.143 1.00 0.00 H new ATOM 0 HA GLU A 22 2.117 -3.296 -5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.920 -4.159 -7.676 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.700 -5.783 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.293 -5.334 -6.653 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.493 -3.676 -7.185 1.00 0.00 H new ATOM 327 N LEU A 23 2.854 -6.302 -4.234 1.00 0.00 N ATOM 328 CA LEU A 23 2.576 -7.297 -3.200 1.00 0.00 C ATOM 329 C LEU A 23 2.434 -6.645 -1.823 1.00 0.00 C ATOM 330 O LEU A 23 1.435 -6.882 -1.153 1.00 0.00 O ATOM 331 CB LEU A 23 3.693 -8.360 -3.226 1.00 0.00 C ATOM 332 CG LEU A 23 3.661 -9.364 -2.056 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.354 -10.157 -1.981 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.819 -10.352 -2.197 1.00 0.00 C ATOM 0 H LEU A 23 3.708 -6.501 -4.755 1.00 0.00 H new ATOM 0 HA LEU A 23 1.621 -7.782 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.626 -8.914 -4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.658 -7.853 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 23 3.747 -8.778 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.394 -10.846 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.518 -9.470 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.217 -10.721 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.795 -11.061 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.725 -10.891 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.764 -9.809 -2.183 1.00 0.00 H new ATOM 346 N ASP A 24 3.391 -5.803 -1.412 1.00 0.00 N ATOM 347 CA ASP A 24 3.403 -5.172 -0.084 1.00 0.00 C ATOM 348 C ASP A 24 2.194 -4.255 0.181 1.00 0.00 C ATOM 349 O ASP A 24 1.722 -4.172 1.317 1.00 0.00 O ATOM 350 CB ASP A 24 4.732 -4.432 0.127 1.00 0.00 C ATOM 351 CG ASP A 24 5.853 -5.417 0.474 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.760 -6.070 1.542 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.813 -5.541 -0.319 1.00 0.00 O ATOM 0 H ASP A 24 4.185 -5.538 -1.995 1.00 0.00 H new ATOM 0 HA ASP A 24 3.314 -5.973 0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.993 -3.880 -0.776 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.623 -3.701 0.928 1.00 0.00 H new ATOM 358 N ARG A 25 1.640 -3.640 -0.870 1.00 0.00 N ATOM 359 CA ARG A 25 0.378 -2.881 -0.817 1.00 0.00 C ATOM 360 C ARG A 25 -0.833 -3.806 -0.836 1.00 0.00 C ATOM 361 O ARG A 25 -1.750 -3.637 -0.036 1.00 0.00 O ATOM 362 CB ARG A 25 0.360 -1.856 -1.962 1.00 0.00 C ATOM 363 CG ARG A 25 -0.726 -0.761 -1.859 1.00 0.00 C ATOM 364 CD ARG A 25 -2.122 -1.177 -2.301 1.00 0.00 C ATOM 365 NE ARG A 25 -2.063 -1.870 -3.587 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.558 -1.495 -4.747 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.047 -0.305 -4.960 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.550 -2.349 -5.724 1.00 0.00 N ATOM 0 H ARG A 25 2.061 -3.654 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 25 0.318 -2.340 0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.336 -1.372 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.224 -2.390 -2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.778 -0.422 -0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.414 0.093 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.569 -1.828 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.762 -0.298 -2.383 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.572 -2.764 -3.585 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.057 0.384 -4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.419 -0.063 -5.878 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.167 -3.283 -5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.927 -2.086 -6.634 1.00 0.00 H new ATOM 382 N ASP A 26 -0.835 -4.812 -1.701 1.00 0.00 N ATOM 383 CA ASP A 26 -1.954 -5.744 -1.864 1.00 0.00 C ATOM 384 C ASP A 26 -2.234 -6.551 -0.582 1.00 0.00 C ATOM 385 O ASP A 26 -3.398 -6.728 -0.213 1.00 0.00 O ATOM 386 CB ASP A 26 -1.674 -6.679 -3.052 1.00 0.00 C ATOM 387 CG ASP A 26 -2.033 -6.070 -4.423 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.094 -4.824 -4.570 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.286 -6.856 -5.367 1.00 0.00 O ATOM 0 H ASP A 26 -0.049 -5.010 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.853 -5.161 -2.065 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.618 -6.947 -3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.238 -7.602 -2.916 1.00 0.00 H new ATOM 394 N ARG A 27 -1.188 -6.963 0.152 1.00 0.00 N ATOM 395 CA ARG A 27 -1.328 -7.610 1.473 1.00 0.00 C ATOM 396 C ARG A 27 -1.794 -6.658 2.583 1.00 0.00 C ATOM 397 O ARG A 27 -2.396 -7.110 3.555 1.00 0.00 O ATOM 398 CB ARG A 27 -0.053 -8.376 1.854 1.00 0.00 C ATOM 399 CG ARG A 27 1.152 -7.463 2.108 1.00 0.00 C ATOM 400 CD ARG A 27 2.364 -8.257 2.611 1.00 0.00 C ATOM 401 NE ARG A 27 3.504 -7.371 2.930 1.00 0.00 N ATOM 402 CZ ARG A 27 3.733 -6.716 4.052 1.00 0.00 C ATOM 403 NH1 ARG A 27 2.949 -6.789 5.092 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.787 -5.963 4.126 1.00 0.00 N ATOM 0 H ARG A 27 -0.220 -6.858 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.135 -8.336 1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.247 -8.967 2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.193 -9.077 1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.414 -6.941 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.885 -6.702 2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.084 -8.824 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.666 -8.980 1.853 1.00 0.00 H new ATOM 0 HE ARG A 27 4.198 -7.252 2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.113 -7.373 5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.171 -6.262 5.936 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.417 -5.887 3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.986 -5.447 4.983 1.00 0.00 H new ATOM 418 N HIS A 28 -1.577 -5.352 2.432 1.00 0.00 N ATOM 419 CA HIS A 28 -2.152 -4.328 3.306 1.00 0.00 C ATOM 420 C HIS A 28 -3.645 -4.089 3.014 1.00 0.00 C ATOM 421 O HIS A 28 -4.407 -3.908 3.959 1.00 0.00 O ATOM 422 CB HIS A 28 -1.300 -3.053 3.205 1.00 0.00 C ATOM 423 CG HIS A 28 -1.999 -1.847 3.761 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.072 -1.492 5.087 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.769 -0.968 3.053 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.875 -0.425 5.185 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.344 -0.065 3.964 1.00 0.00 N ATOM 0 H HIS A 28 -0.990 -4.970 1.691 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.125 -4.674 4.339 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.362 -3.204 3.740 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.046 -2.872 2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.911 -0.967 1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.116 0.080 6.109 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.982 0.702 3.751 1.00 0.00 H new ATOM 435 N MET A 29 -4.125 -4.172 1.766 1.00 0.00 N ATOM 436 CA MET A 29 -5.567 -4.037 1.471 1.00 0.00 C ATOM 437 C MET A 29 -6.437 -5.088 2.189 1.00 0.00 C ATOM 438 O MET A 29 -7.618 -4.839 2.438 1.00 0.00 O ATOM 439 CB MET A 29 -5.843 -4.089 -0.040 1.00 0.00 C ATOM 440 CG MET A 29 -5.018 -3.105 -0.876 1.00 0.00 C ATOM 441 SD MET A 29 -5.017 -1.377 -0.321 1.00 0.00 S ATOM 442 CE MET A 29 -6.673 -0.869 -0.842 1.00 0.00 C ATOM 0 H MET A 29 -3.542 -4.331 0.944 1.00 0.00 H new ATOM 0 HA MET A 29 -5.848 -3.057 1.857 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.648 -5.100 -0.397 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.901 -3.890 -0.209 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.987 -3.457 -0.899 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.387 -3.134 -1.901 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.727 0.219 -0.873 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.882 -1.271 -1.833 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.410 -1.248 -0.134 1.00 0.00 H new ATOM 452 N LEU A 30 -5.854 -6.220 2.600 1.00 0.00 N ATOM 453 CA LEU A 30 -6.513 -7.253 3.411 1.00 0.00 C ATOM 454 C LEU A 30 -7.029 -6.718 4.762 1.00 0.00 C ATOM 455 O LEU A 30 -8.038 -7.215 5.257 1.00 0.00 O ATOM 456 CB LEU A 30 -5.537 -8.419 3.669 1.00 0.00 C ATOM 457 CG LEU A 30 -4.889 -9.057 2.426 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.951 -10.187 2.852 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.908 -9.632 1.444 1.00 0.00 C ATOM 0 H LEU A 30 -4.887 -6.450 2.373 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.378 -7.594 2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.742 -8.061 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.071 -9.198 4.214 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.348 -8.257 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.496 -10.634 1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.171 -9.787 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.517 -10.946 3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.386 -10.066 0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.497 -10.403 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.569 -8.837 1.099 1.00 0.00 H new ATOM 471 N VAL A 31 -6.386 -5.691 5.339 1.00 0.00 N ATOM 472 CA VAL A 31 -6.816 -5.077 6.616 1.00 0.00 C ATOM 473 C VAL A 31 -8.119 -4.277 6.473 1.00 0.00 C ATOM 474 O VAL A 31 -8.847 -4.087 7.447 1.00 0.00 O ATOM 475 CB VAL A 31 -5.712 -4.216 7.274 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.330 -4.882 7.234 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.620 -2.772 6.762 1.00 0.00 C ATOM 0 H VAL A 31 -5.553 -5.259 4.938 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.012 -5.914 7.286 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.038 -4.150 8.312 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.598 -4.230 7.710 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.369 -5.833 7.765 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.040 -5.057 6.198 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.817 -2.251 7.284 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.413 -2.778 5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.564 -2.260 6.946 1.00 0.00 H new