USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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= 1.62 USER MOD Set 1.2: A 14 ASN : amide:sc= 0 X(o=-1,f=-1) USER MOD Set 1.3: A 15 CYS SG : rot -43:sc= -1.5! USER MOD Set 1.4: A 27 HIS : no HE2:sc= -0.083 X(o=-1,f=-1.3) USER MOD Set 1.5: A 31 CYS SG : rot 99:sc= -1.05 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.1!) USER MOD Single : A 20 SER OG : rot -5:sc= 0.248 USER MOD Single : A 22 ASN : amide:sc= 0.543 K(o=0.54,f=-2.7!) USER MOD Single : A 29 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.872 -1.701 1.553 1.00 0.00 N ATOM 121 CA TYR A 9 -8.502 -1.983 1.848 1.00 0.00 C ATOM 122 C TYR A 9 -8.099 -3.200 1.075 1.00 0.00 C ATOM 123 O TYR A 9 -8.919 -4.112 0.858 1.00 0.00 O ATOM 124 CB TYR A 9 -8.295 -2.258 3.335 1.00 0.00 C ATOM 125 CG TYR A 9 -8.888 -1.238 4.276 1.00 0.00 C ATOM 126 CD1 TYR A 9 -10.192 -1.368 4.735 1.00 0.00 C ATOM 127 CD2 TYR A 9 -8.142 -0.167 4.724 1.00 0.00 C ATOM 128 CE1 TYR A 9 -10.736 -0.452 5.603 1.00 0.00 C ATOM 129 CE2 TYR A 9 -8.675 0.752 5.596 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.973 0.603 6.035 1.00 0.00 C ATOM 131 OH TYR A 9 -10.510 1.522 6.911 1.00 0.00 O ATOM 0 HA TYR A 9 -7.900 -1.117 1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.722 -3.233 3.569 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.224 -2.325 3.528 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.790 -2.204 4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -7.124 -0.049 4.384 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -11.755 -0.562 5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -8.080 1.587 5.936 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.840 2.206 7.119 1.00 0.00 H new ATOM 141 N ILE A 10 -6.890 -3.227 0.654 1.00 0.00 N ATOM 142 CA ILE A 10 -6.373 -4.317 -0.042 1.00 0.00 C ATOM 143 C ILE A 10 -5.061 -4.691 0.619 1.00 0.00 C ATOM 144 O ILE A 10 -4.438 -3.862 1.306 1.00 0.00 O ATOM 145 CB ILE A 10 -6.176 -3.983 -1.564 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.840 -5.239 -2.364 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.101 -2.920 -1.774 1.00 0.00 C ATOM 148 CD1 ILE A 10 -6.887 -6.307 -2.224 1.00 0.00 C ATOM 0 H ILE A 10 -6.225 -2.466 0.793 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.068 -5.156 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.122 -3.582 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.731 -4.977 -3.416 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.879 -5.631 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.994 -2.716 -2.839 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.388 -2.005 -1.257 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.152 -3.279 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.599 -7.178 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.979 -6.591 -1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.844 -5.927 -2.582 1.00 0.00 H new ATOM 160 N HIS A 11 -4.678 -5.918 0.480 1.00 0.00 N ATOM 161 CA HIS A 11 -3.429 -6.368 0.999 1.00 0.00 C ATOM 162 C HIS A 11 -2.328 -5.779 0.142 1.00 0.00 C ATOM 163 O HIS A 11 -2.309 -5.988 -1.055 1.00 0.00 O ATOM 164 CB HIS A 11 -3.379 -7.904 0.962 1.00 0.00 C ATOM 165 CG HIS A 11 -2.169 -8.530 1.601 1.00 0.00 C ATOM 166 ND1 HIS A 11 -2.131 -8.878 2.927 1.00 0.00 N ATOM 167 CD2 HIS A 11 -0.982 -8.924 1.081 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.986 -9.464 3.196 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.271 -9.501 2.097 1.00 0.00 N ATOM 0 H HIS A 11 -5.223 -6.637 0.003 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.302 -6.049 2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.270 -8.291 1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.426 -8.226 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.658 -8.805 0.058 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.685 -9.850 4.159 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.665 -9.897 2.013 1.00 0.00 H new ATOM 178 N CYS A 12 -1.463 -5.023 0.736 1.00 0.00 N ATOM 179 CA CYS A 12 -0.331 -4.493 0.046 1.00 0.00 C ATOM 180 C CYS A 12 0.582 -5.637 -0.209 1.00 0.00 C ATOM 181 O CYS A 12 0.921 -6.371 0.703 1.00 0.00 O ATOM 182 CB CYS A 12 0.384 -3.444 0.912 1.00 0.00 C ATOM 183 SG CYS A 12 1.963 -2.803 0.227 1.00 0.00 S ATOM 0 H CYS A 12 -1.521 -4.754 1.718 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.635 -4.007 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.293 -2.604 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.582 -3.880 1.891 1.00 0.00 H new ATOM 0 HG CYS A 12 2.201 -1.622 0.716 1.00 0.00 H new ATOM 188 N GLU A 13 0.970 -5.781 -1.417 1.00 0.00 N ATOM 189 CA GLU A 13 1.796 -6.891 -1.848 1.00 0.00 C ATOM 190 C GLU A 13 3.239 -6.588 -1.561 1.00 0.00 C ATOM 191 O GLU A 13 4.112 -7.434 -1.736 1.00 0.00 O ATOM 192 CB GLU A 13 1.606 -7.152 -3.349 1.00 0.00 C ATOM 193 CG GLU A 13 0.208 -7.602 -3.751 1.00 0.00 C ATOM 194 CD GLU A 13 -0.144 -8.962 -3.205 1.00 0.00 C ATOM 195 OE1 GLU A 13 0.332 -9.969 -3.751 1.00 0.00 O ATOM 196 OE2 GLU A 13 -0.886 -9.060 -2.205 1.00 0.00 O ATOM 0 H GLU A 13 0.730 -5.130 -2.165 1.00 0.00 H new ATOM 0 HA GLU A 13 1.497 -7.785 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.849 -6.240 -3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.321 -7.912 -3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.520 -6.873 -3.396 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.136 -7.622 -4.838 1.00 0.00 H new ATOM 203 N ASN A 14 3.483 -5.377 -1.110 1.00 0.00 N ATOM 204 CA ASN A 14 4.826 -4.949 -0.857 1.00 0.00 C ATOM 205 C ASN A 14 5.205 -5.198 0.599 1.00 0.00 C ATOM 206 O ASN A 14 6.165 -5.906 0.877 1.00 0.00 O ATOM 207 CB ASN A 14 5.015 -3.483 -1.233 1.00 0.00 C ATOM 208 CG ASN A 14 6.450 -3.228 -1.679 1.00 0.00 C ATOM 209 OD1 ASN A 14 7.336 -2.912 -0.865 1.00 0.00 O ATOM 210 ND2 ASN A 14 6.702 -3.381 -2.960 1.00 0.00 N ATOM 0 H ASN A 14 2.766 -4.679 -0.914 1.00 0.00 H new ATOM 0 HA ASN A 14 5.494 -5.539 -1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.326 -3.215 -2.034 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.775 -2.849 -0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.648 -3.240 -3.314 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.951 -3.641 -3.600 1.00 0.00 H new ATOM 217 N CYS A 15 4.442 -4.642 1.536 1.00 0.00 N ATOM 218 CA CYS A 15 4.749 -4.860 2.959 1.00 0.00 C ATOM 219 C CYS A 15 3.798 -5.863 3.601 1.00 0.00 C ATOM 220 O CYS A 15 3.898 -6.147 4.793 1.00 0.00 O ATOM 221 CB CYS A 15 4.767 -3.542 3.767 1.00 0.00 C ATOM 222 SG CYS A 15 3.188 -2.606 3.800 1.00 0.00 S ATOM 0 H CYS A 15 3.629 -4.054 1.352 1.00 0.00 H new ATOM 0 HA CYS A 15 5.755 -5.280 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.054 -3.771 4.793 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.542 -2.896 3.356 1.00 0.00 H new ATOM 0 HG CYS A 15 2.662 -2.600 2.611 1.00 0.00 H new ATOM 227 N GLY A 16 2.884 -6.405 2.806 1.00 0.00 N ATOM 228 CA GLY A 16 1.924 -7.373 3.323 1.00 0.00 C ATOM 229 C GLY A 16 0.942 -6.753 4.300 1.00 0.00 C ATOM 230 O GLY A 16 0.540 -7.380 5.279 1.00 0.00 O ATOM 0 H GLY A 16 2.787 -6.195 1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.375 -7.814 2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.460 -8.183 3.817 1.00 0.00 H new ATOM 234 N ARG A 17 0.539 -5.539 4.019 1.00 0.00 N ATOM 235 CA ARG A 17 -0.286 -4.780 4.953 1.00 0.00 C ATOM 236 C ARG A 17 -1.628 -4.360 4.337 1.00 0.00 C ATOM 237 O ARG A 17 -1.681 -4.014 3.176 1.00 0.00 O ATOM 238 CB ARG A 17 0.550 -3.622 5.528 1.00 0.00 C ATOM 239 CG ARG A 17 -0.181 -2.602 6.366 1.00 0.00 C ATOM 240 CD ARG A 17 0.796 -1.725 7.152 1.00 0.00 C ATOM 241 NE ARG A 17 1.878 -1.132 6.326 1.00 0.00 N ATOM 242 CZ ARG A 17 2.639 -0.084 6.712 1.00 0.00 C ATOM 243 NH1 ARG A 17 2.360 0.563 7.827 1.00 0.00 N ATOM 244 NH2 ARG A 17 3.684 0.308 5.978 1.00 0.00 N ATOM 0 H ARG A 17 0.763 -5.047 3.154 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.580 -5.414 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.349 -4.049 6.134 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.024 -3.101 4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.799 -1.975 5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.853 -3.110 7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.239 -0.921 7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.245 -2.322 7.946 1.00 0.00 H new ATOM 0 HE ARG A 17 2.058 -1.541 5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.568 0.273 8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.936 1.354 8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.915 -0.185 5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.251 1.100 6.280 1.00 0.00 H new ATOM 258 N ASP A 18 -2.690 -4.428 5.114 1.00 0.00 N ATOM 259 CA ASP A 18 -4.060 -4.092 4.685 1.00 0.00 C ATOM 260 C ASP A 18 -4.208 -2.601 4.689 1.00 0.00 C ATOM 261 O ASP A 18 -4.275 -1.969 5.747 1.00 0.00 O ATOM 262 CB ASP A 18 -5.039 -4.673 5.675 1.00 0.00 C ATOM 263 CG ASP A 18 -6.508 -4.446 5.357 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.101 -5.242 4.576 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.112 -3.529 5.932 1.00 0.00 O ATOM 0 H ASP A 18 -2.638 -4.724 6.089 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.250 -4.493 3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.863 -5.746 5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.829 -4.250 6.657 1.00 0.00 H new ATOM 270 N VAL A 19 -4.165 -2.041 3.537 1.00 0.00 N ATOM 271 CA VAL A 19 -4.210 -0.596 3.372 1.00 0.00 C ATOM 272 C VAL A 19 -5.221 -0.230 2.299 1.00 0.00 C ATOM 273 O VAL A 19 -5.455 -1.022 1.392 1.00 0.00 O ATOM 274 CB VAL A 19 -2.798 -0.064 2.975 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.761 1.458 2.883 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.769 -0.562 3.966 1.00 0.00 C ATOM 0 H VAL A 19 -4.097 -2.558 2.660 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.511 -0.139 4.315 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.563 -0.447 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.758 1.781 2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.473 1.794 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.025 1.887 3.849 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.784 -0.189 3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.022 -0.205 4.964 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.758 -1.652 3.963 1.00 0.00 H new ATOM 286 N SER A 20 -5.838 0.945 2.436 1.00 0.00 N ATOM 287 CA SER A 20 -6.811 1.456 1.490 1.00 0.00 C ATOM 288 C SER A 20 -6.301 1.385 0.055 1.00 0.00 C ATOM 289 O SER A 20 -5.292 2.003 -0.294 1.00 0.00 O ATOM 290 CB SER A 20 -7.178 2.887 1.854 1.00 0.00 C ATOM 291 OG SER A 20 -7.765 2.931 3.142 1.00 0.00 O ATOM 0 H SER A 20 -5.668 1.572 3.222 1.00 0.00 H new ATOM 0 HA SER A 20 -7.699 0.827 1.548 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.287 3.515 1.831 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.872 3.291 1.117 1.00 0.00 H new ATOM 0 HG SER A 20 -7.875 2.019 3.483 1.00 0.00 H new ATOM 297 N ALA A 21 -7.037 0.644 -0.759 1.00 0.00 N ATOM 298 CA ALA A 21 -6.734 0.396 -2.159 1.00 0.00 C ATOM 299 C ALA A 21 -6.673 1.691 -2.931 1.00 0.00 C ATOM 300 O ALA A 21 -5.865 1.855 -3.836 1.00 0.00 O ATOM 301 CB ALA A 21 -7.806 -0.499 -2.747 1.00 0.00 C ATOM 0 H ALA A 21 -7.893 0.182 -0.451 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.761 -0.091 -2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.585 -0.689 -3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.829 -1.444 -2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.776 -0.008 -2.663 1.00 0.00 H new ATOM 307 N ASN A 22 -7.522 2.618 -2.537 1.00 0.00 N ATOM 308 CA ASN A 22 -7.606 3.939 -3.152 1.00 0.00 C ATOM 309 C ASN A 22 -6.296 4.704 -2.983 1.00 0.00 C ATOM 310 O ASN A 22 -5.942 5.547 -3.807 1.00 0.00 O ATOM 311 CB ASN A 22 -8.737 4.733 -2.492 1.00 0.00 C ATOM 312 CG ASN A 22 -8.937 6.122 -3.095 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.314 7.112 -2.670 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.792 6.208 -4.070 1.00 0.00 N ATOM 0 H ASN A 22 -8.183 2.480 -1.773 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.802 3.812 -4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.666 4.170 -2.581 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.526 4.834 -1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.971 7.109 -4.513 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.284 5.375 -4.392 1.00 0.00 H new ATOM 321 N ARG A 23 -5.569 4.373 -1.940 1.00 0.00 N ATOM 322 CA ARG A 23 -4.377 5.074 -1.584 1.00 0.00 C ATOM 323 C ARG A 23 -3.160 4.180 -1.681 1.00 0.00 C ATOM 324 O ARG A 23 -2.101 4.534 -1.177 1.00 0.00 O ATOM 325 CB ARG A 23 -4.518 5.565 -0.152 1.00 0.00 C ATOM 326 CG ARG A 23 -4.381 7.049 -0.007 1.00 0.00 C ATOM 327 CD ARG A 23 -5.480 7.782 -0.749 1.00 0.00 C ATOM 328 NE ARG A 23 -5.334 9.223 -0.638 1.00 0.00 N ATOM 329 CZ ARG A 23 -6.206 10.117 -1.104 1.00 0.00 C ATOM 330 NH1 ARG A 23 -7.319 9.713 -1.736 1.00 0.00 N ATOM 331 NH2 ARG A 23 -5.965 11.416 -0.952 1.00 0.00 N ATOM 0 H ARG A 23 -5.799 3.600 -1.315 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.242 5.907 -2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.491 5.260 0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.764 5.078 0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.412 7.317 1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.410 7.365 -0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.464 7.494 -1.800 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.450 7.483 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.501 9.578 -0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.501 8.717 -1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.983 10.402 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.115 11.725 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.630 12.103 -1.307 1.00 0.00 H new ATOM 345 N LEU A 24 -3.291 3.046 -2.357 1.00 0.00 N ATOM 346 CA LEU A 24 -2.205 2.065 -2.401 1.00 0.00 C ATOM 347 C LEU A 24 -1.018 2.642 -3.160 1.00 0.00 C ATOM 348 O LEU A 24 0.100 2.422 -2.789 1.00 0.00 O ATOM 349 CB LEU A 24 -2.677 0.725 -3.021 1.00 0.00 C ATOM 350 CG LEU A 24 -1.926 -0.589 -2.601 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.447 -0.629 -3.011 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.077 -0.850 -1.106 1.00 0.00 C ATOM 0 H LEU A 24 -4.127 2.781 -2.878 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.892 1.848 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.732 0.598 -2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.608 0.816 -4.105 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.410 -1.390 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.004 -1.569 -2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.368 -0.549 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.082 0.203 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.548 -1.765 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.658 -0.014 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.133 -0.958 -0.860 1.00 0.00 H new ATOM 364 N ALA A 25 -1.286 3.409 -4.187 1.00 0.00 N ATOM 365 CA ALA A 25 -0.231 4.055 -4.970 1.00 0.00 C ATOM 366 C ALA A 25 0.578 5.034 -4.115 1.00 0.00 C ATOM 367 O ALA A 25 1.820 4.967 -4.077 1.00 0.00 O ATOM 368 CB ALA A 25 -0.806 4.751 -6.194 1.00 0.00 C ATOM 0 H ALA A 25 -2.232 3.610 -4.512 1.00 0.00 H new ATOM 0 HA ALA A 25 0.448 3.274 -5.313 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.000 5.222 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.310 4.019 -6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.521 5.511 -5.878 1.00 0.00 H new ATOM 374 N ALA A 26 -0.122 5.900 -3.376 1.00 0.00 N ATOM 375 CA ALA A 26 0.536 6.878 -2.503 1.00 0.00 C ATOM 376 C ALA A 26 1.282 6.135 -1.411 1.00 0.00 C ATOM 377 O ALA A 26 2.453 6.431 -1.090 1.00 0.00 O ATOM 378 CB ALA A 26 -0.495 7.818 -1.892 1.00 0.00 C ATOM 0 H ALA A 26 -1.141 5.944 -3.364 1.00 0.00 H new ATOM 0 HA ALA A 26 1.238 7.475 -3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.007 8.539 -1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.021 8.347 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.210 7.242 -1.305 1.00 0.00 H new ATOM 384 N HIS A 27 0.618 5.125 -0.899 1.00 0.00 N ATOM 385 CA HIS A 27 1.166 4.249 0.098 1.00 0.00 C ATOM 386 C HIS A 27 2.392 3.569 -0.440 1.00 0.00 C ATOM 387 O HIS A 27 3.341 3.471 0.244 1.00 0.00 O ATOM 388 CB HIS A 27 0.125 3.193 0.561 1.00 0.00 C ATOM 389 CG HIS A 27 0.718 2.080 1.385 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.021 2.178 2.718 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.197 0.902 0.980 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.683 1.102 3.095 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.818 0.300 2.025 1.00 0.00 N ATOM 0 H HIS A 27 -0.336 4.889 -1.172 1.00 0.00 H new ATOM 0 HA HIS A 27 1.437 4.850 0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.650 3.691 1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.360 2.765 -0.316 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.773 2.961 3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.105 0.495 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.052 0.900 4.090 1.00 0.00 H new ATOM 401 N LEU A 28 2.349 3.104 -1.663 1.00 0.00 N ATOM 402 CA LEU A 28 3.468 2.395 -2.241 1.00 0.00 C ATOM 403 C LEU A 28 4.627 3.297 -2.441 1.00 0.00 C ATOM 404 O LEU A 28 5.753 2.874 -2.313 1.00 0.00 O ATOM 405 CB LEU A 28 3.105 1.669 -3.527 1.00 0.00 C ATOM 406 CG LEU A 28 3.407 0.158 -3.549 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.903 -0.088 -3.687 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.906 -0.494 -2.268 1.00 0.00 C ATOM 0 H LEU A 28 1.546 3.204 -2.284 1.00 0.00 H new ATOM 0 HA LEU A 28 3.754 1.626 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.041 1.811 -3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.640 2.140 -4.352 1.00 0.00 H new ATOM 0 HG LEU A 28 2.895 -0.279 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.096 -1.161 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.261 0.357 -4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.425 0.364 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.124 -1.562 -2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.405 -0.042 -1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.830 -0.346 -2.181 1.00 0.00 H new ATOM 420 N GLN A 29 4.365 4.550 -2.712 1.00 0.00 N ATOM 421 CA GLN A 29 5.454 5.486 -2.808 1.00 0.00 C ATOM 422 C GLN A 29 6.096 5.666 -1.438 1.00 0.00 C ATOM 423 O GLN A 29 7.312 5.715 -1.318 1.00 0.00 O ATOM 424 CB GLN A 29 5.030 6.809 -3.435 1.00 0.00 C ATOM 425 CG GLN A 29 4.580 6.676 -4.891 1.00 0.00 C ATOM 426 CD GLN A 29 5.617 5.964 -5.760 1.00 0.00 C ATOM 427 OE1 GLN A 29 6.521 6.588 -6.310 1.00 0.00 O ATOM 428 NE2 GLN A 29 5.473 4.671 -5.926 1.00 0.00 N ATOM 0 H GLN A 29 3.434 4.938 -2.866 1.00 0.00 H new ATOM 0 HA GLN A 29 6.203 5.076 -3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.216 7.236 -2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.863 7.510 -3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.640 6.126 -4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.386 7.667 -5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.713 4.178 -5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.121 4.158 -6.524 1.00 0.00 H new ATOM 437 N ARG A 30 5.267 5.666 -0.404 1.00 0.00 N ATOM 438 CA ARG A 30 5.738 5.755 0.969 1.00 0.00 C ATOM 439 C ARG A 30 6.439 4.442 1.354 1.00 0.00 C ATOM 440 O ARG A 30 7.537 4.441 1.869 1.00 0.00 O ATOM 441 CB ARG A 30 4.538 5.988 1.899 1.00 0.00 C ATOM 442 CG ARG A 30 3.801 7.295 1.667 1.00 0.00 C ATOM 443 CD ARG A 30 2.613 7.416 2.601 1.00 0.00 C ATOM 444 NE ARG A 30 1.827 8.629 2.348 1.00 0.00 N ATOM 445 CZ ARG A 30 0.891 9.128 3.171 1.00 0.00 C ATOM 446 NH1 ARG A 30 0.641 8.542 4.345 1.00 0.00 N ATOM 447 NH2 ARG A 30 0.218 10.214 2.816 1.00 0.00 N ATOM 0 H ARG A 30 4.253 5.605 -0.493 1.00 0.00 H new ATOM 0 HA ARG A 30 6.441 6.582 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.835 5.164 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.885 5.961 2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.480 8.133 1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.463 7.348 0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.973 6.541 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.964 7.422 3.633 1.00 0.00 H new ATOM 0 HE ARG A 30 2.006 9.132 1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.163 7.710 4.621 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.072 8.926 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.413 10.665 1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.494 10.598 3.437 1.00 0.00 H new ATOM 461 N CYS A 31 5.792 3.356 1.009 1.00 0.00 N ATOM 462 CA CYS A 31 6.190 1.979 1.300 1.00 0.00 C ATOM 463 C CYS A 31 7.546 1.668 0.676 1.00 0.00 C ATOM 464 O CYS A 31 8.415 1.048 1.302 1.00 0.00 O ATOM 465 CB CYS A 31 5.108 1.033 0.711 1.00 0.00 C ATOM 466 SG CYS A 31 5.160 -0.754 1.141 1.00 0.00 S ATOM 0 H CYS A 31 4.918 3.401 0.485 1.00 0.00 H new ATOM 0 HA CYS A 31 6.277 1.839 2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.134 1.417 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.157 1.112 -0.375 1.00 0.00 H new ATOM 0 HG CYS A 31 4.316 -0.994 2.100 1.00 0.00 H new ATOM 471 N LEU A 32 7.731 2.125 -0.545 1.00 0.00 N ATOM 472 CA LEU A 32 8.919 1.832 -1.283 1.00 0.00 C ATOM 473 C LEU A 32 10.032 2.817 -0.929 1.00 0.00 C ATOM 474 O LEU A 32 11.153 2.415 -0.711 1.00 0.00 O ATOM 475 CB LEU A 32 8.614 1.853 -2.800 1.00 0.00 C ATOM 476 CG LEU A 32 9.213 0.713 -3.646 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.734 0.708 -3.590 1.00 0.00 C ATOM 478 CD2 LEU A 32 8.651 -0.636 -3.198 1.00 0.00 C ATOM 0 H LEU A 32 7.058 2.707 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 32 9.266 0.834 -1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.532 1.839 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.971 2.800 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 32 8.926 0.885 -4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.118 -0.110 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.115 1.655 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.060 0.576 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.084 -1.431 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.900 -0.804 -2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.568 -0.637 -3.318 1.00 0.00 H new