USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 359 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 Single : A 13 LYS NZ :NH3+ 179:sc= 1.77 (180deg=1.77) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 163:sc= 1.13 (180deg=0.902) USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 9 0.188 10.767 5.435 1.00 0.00 N ATOM 108 CA LEU A 9 0.513 9.983 4.251 1.00 0.00 C ATOM 109 C LEU A 9 1.623 8.981 4.542 1.00 0.00 C ATOM 110 O LEU A 9 1.532 7.812 4.166 1.00 0.00 O ATOM 111 CB LEU A 9 0.919 10.908 3.097 1.00 0.00 C ATOM 112 CG LEU A 9 1.364 10.195 1.814 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.226 9.343 1.268 1.00 0.00 C ATOM 114 CD2 LEU A 9 1.807 11.225 0.786 1.00 0.00 C ATOM 0 HA LEU A 9 -0.377 9.424 3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.076 11.557 2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.731 11.551 3.436 1.00 0.00 H new ATOM 0 HG LEU A 9 2.205 9.538 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.552 8.841 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.059 8.598 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.630 9.979 1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.123 10.717 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.976 11.893 0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.640 11.804 1.186 1.00 0.00 H new ATOM 126 N ALA A 10 2.672 9.446 5.213 1.00 0.00 N ATOM 127 CA ALA A 10 3.796 8.588 5.568 1.00 0.00 C ATOM 128 C ALA A 10 3.343 7.412 6.424 1.00 0.00 C ATOM 129 O ALA A 10 3.779 6.279 6.221 1.00 0.00 O ATOM 130 CB ALA A 10 4.868 9.391 6.290 1.00 0.00 C ATOM 0 H ALA A 10 2.767 10.413 5.522 1.00 0.00 H new ATOM 0 HA ALA A 10 4.219 8.188 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.701 8.737 6.549 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.223 10.191 5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.449 9.822 7.199 1.00 0.00 H new ATOM 136 N GLU A 11 2.466 7.689 7.382 1.00 0.00 N ATOM 137 CA GLU A 11 1.932 6.649 8.255 1.00 0.00 C ATOM 138 C GLU A 11 1.049 5.679 7.481 1.00 0.00 C ATOM 139 O GLU A 11 1.103 4.468 7.695 1.00 0.00 O ATOM 140 CB GLU A 11 1.143 7.271 9.409 1.00 0.00 C ATOM 141 CG GLU A 11 2.000 7.992 10.439 1.00 0.00 C ATOM 142 CD GLU A 11 1.150 8.702 11.457 1.00 0.00 C ATOM 143 OE1 GLU A 11 -0.048 8.699 11.309 1.00 0.00 O ATOM 144 OE2 GLU A 11 1.689 9.151 12.442 1.00 0.00 O ATOM 0 H GLU A 11 2.109 8.625 7.574 1.00 0.00 H new ATOM 0 HA GLU A 11 2.775 6.091 8.662 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.419 7.975 9.000 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.577 6.486 9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.649 7.275 10.941 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.647 8.711 9.937 1.00 0.00 H new ATOM 151 N ALA A 12 0.235 6.218 6.578 1.00 0.00 N ATOM 152 CA ALA A 12 -0.619 5.398 5.729 1.00 0.00 C ATOM 153 C ALA A 12 0.207 4.442 4.877 1.00 0.00 C ATOM 154 O ALA A 12 -0.167 3.286 4.683 1.00 0.00 O ATOM 155 CB ALA A 12 -1.493 6.277 4.848 1.00 0.00 C ATOM 0 H ALA A 12 0.150 7.221 6.416 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.263 4.801 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.125 5.649 4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.120 6.911 5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.861 6.902 4.217 1.00 0.00 H new ATOM 161 N LYS A 13 1.333 4.933 4.370 1.00 0.00 N ATOM 162 CA LYS A 13 2.239 4.110 3.577 1.00 0.00 C ATOM 163 C LYS A 13 2.856 3.001 4.420 1.00 0.00 C ATOM 164 O LYS A 13 2.970 1.860 3.974 1.00 0.00 O ATOM 165 CB LYS A 13 3.339 4.972 2.954 1.00 0.00 C ATOM 166 CG LYS A 13 2.868 5.869 1.818 1.00 0.00 C ATOM 167 CD LYS A 13 4.020 6.667 1.227 1.00 0.00 C ATOM 168 CE LYS A 13 3.564 7.510 0.047 1.00 0.00 C ATOM 169 NZ LYS A 13 4.696 8.236 -0.591 1.00 0.00 N ATOM 0 H LYS A 13 1.640 5.898 4.494 1.00 0.00 H new ATOM 0 HA LYS A 13 1.658 3.648 2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.781 5.594 3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.128 4.319 2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.407 5.261 1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.101 6.551 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.448 7.313 1.994 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.809 5.987 0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.082 6.869 -0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.816 8.228 0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.344 8.785 -1.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.130 8.880 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.406 7.551 -0.920 1.00 0.00 H new ATOM 183 N GLU A 14 3.253 3.344 5.640 1.00 0.00 N ATOM 184 CA GLU A 14 3.870 2.380 6.544 1.00 0.00 C ATOM 185 C GLU A 14 2.889 1.278 6.924 1.00 0.00 C ATOM 186 O GLU A 14 3.276 0.121 7.089 1.00 0.00 O ATOM 187 CB GLU A 14 4.387 3.080 7.803 1.00 0.00 C ATOM 188 CG GLU A 14 5.629 3.934 7.582 1.00 0.00 C ATOM 189 CD GLU A 14 5.976 4.721 8.814 1.00 0.00 C ATOM 190 OE1 GLU A 14 5.233 4.661 9.764 1.00 0.00 O ATOM 191 OE2 GLU A 14 7.040 5.294 8.848 1.00 0.00 O ATOM 0 H GLU A 14 3.159 4.283 6.026 1.00 0.00 H new ATOM 0 HA GLU A 14 4.711 1.924 6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.594 3.711 8.205 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.609 2.326 8.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.468 3.295 7.308 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.461 4.615 6.748 1.00 0.00 H new ATOM 198 N LYS A 15 1.620 1.643 7.063 1.00 0.00 N ATOM 199 CA LYS A 15 0.575 0.678 7.384 1.00 0.00 C ATOM 200 C LYS A 15 0.334 -0.279 6.224 1.00 0.00 C ATOM 201 O LYS A 15 0.198 -1.486 6.420 1.00 0.00 O ATOM 202 CB LYS A 15 -0.724 1.397 7.751 1.00 0.00 C ATOM 203 CG LYS A 15 -0.690 2.109 9.096 1.00 0.00 C ATOM 204 CD LYS A 15 -1.998 2.837 9.372 1.00 0.00 C ATOM 205 CE LYS A 15 -1.940 3.605 10.683 1.00 0.00 C ATOM 206 NZ LYS A 15 -3.204 4.342 10.953 1.00 0.00 N ATOM 0 H LYS A 15 1.289 2.602 6.958 1.00 0.00 H new ATOM 0 HA LYS A 15 0.911 0.096 8.242 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.954 2.126 6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.537 0.671 7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.501 1.385 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.135 2.821 9.112 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.212 3.525 8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.816 2.118 9.406 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.743 2.912 11.501 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.109 4.309 10.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.122 4.852 11.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.380 5.022 10.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.994 3.668 11.006 1.00 0.00 H new ATOM 220 N ALA A 16 0.282 0.268 5.014 1.00 0.00 N ATOM 221 CA ALA A 16 0.109 -0.543 3.814 1.00 0.00 C ATOM 222 C ALA A 16 1.310 -1.451 3.585 1.00 0.00 C ATOM 223 O ALA A 16 1.159 -2.611 3.202 1.00 0.00 O ATOM 224 CB ALA A 16 -0.124 0.349 2.602 1.00 0.00 C ATOM 0 H ALA A 16 0.357 1.270 4.838 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.766 -1.176 3.957 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.251 -0.270 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.021 0.948 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.733 1.008 2.465 1.00 0.00 H new ATOM 230 N ILE A 17 2.504 -0.917 3.822 1.00 0.00 N ATOM 231 CA ILE A 17 3.730 -1.698 3.708 1.00 0.00 C ATOM 232 C ILE A 17 3.720 -2.881 4.668 1.00 0.00 C ATOM 233 O ILE A 17 4.007 -4.012 4.277 1.00 0.00 O ATOM 234 CB ILE A 17 4.976 -0.836 3.982 1.00 0.00 C ATOM 235 CG1 ILE A 17 5.196 0.161 2.842 1.00 0.00 C ATOM 236 CG2 ILE A 17 6.201 -1.718 4.165 1.00 0.00 C ATOM 237 CD1 ILE A 17 6.185 1.256 3.171 1.00 0.00 C ATOM 0 H ILE A 17 2.648 0.055 4.095 1.00 0.00 H new ATOM 0 HA ILE A 17 3.774 -2.067 2.683 1.00 0.00 H new ATOM 0 HB ILE A 17 4.815 -0.276 4.903 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.546 -0.379 1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.240 0.614 2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.073 -1.094 4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.043 -2.390 5.008 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.366 -2.303 3.260 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.288 1.923 2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.828 1.822 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.153 0.814 3.405 1.00 0.00 H new ATOM 249 N LYS A 18 3.388 -2.612 5.927 1.00 0.00 N ATOM 250 CA LYS A 18 3.265 -3.665 6.928 1.00 0.00 C ATOM 251 C LYS A 18 2.259 -4.724 6.494 1.00 0.00 C ATOM 252 O LYS A 18 2.528 -5.922 6.578 1.00 0.00 O ATOM 253 CB LYS A 18 2.858 -3.075 8.279 1.00 0.00 C ATOM 254 CG LYS A 18 2.729 -4.099 9.399 1.00 0.00 C ATOM 255 CD LYS A 18 2.379 -3.432 10.721 1.00 0.00 C ATOM 256 CE LYS A 18 2.195 -4.458 11.828 1.00 0.00 C ATOM 257 NZ LYS A 18 1.847 -3.820 13.126 1.00 0.00 N ATOM 0 H LYS A 18 3.199 -1.673 6.278 1.00 0.00 H new ATOM 0 HA LYS A 18 4.239 -4.143 7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.594 -2.326 8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.905 -2.558 8.164 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.960 -4.827 9.142 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.665 -4.647 9.503 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.168 -2.733 10.998 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.464 -2.850 10.606 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.409 -5.159 11.546 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.112 -5.036 11.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.730 -4.554 13.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.608 -3.170 13.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.959 -3.289 13.025 1.00 0.00 H new ATOM 271 N ASP A 19 1.099 -4.273 6.029 1.00 0.00 N ATOM 272 CA ASP A 19 0.039 -5.181 5.606 1.00 0.00 C ATOM 273 C ASP A 19 0.516 -6.099 4.486 1.00 0.00 C ATOM 274 O ASP A 19 0.257 -7.303 4.505 1.00 0.00 O ATOM 275 CB ASP A 19 -1.192 -4.394 5.152 1.00 0.00 C ATOM 276 CG ASP A 19 -1.973 -3.740 6.284 1.00 0.00 C ATOM 277 OD1 ASP A 19 -1.767 -4.114 7.415 1.00 0.00 O ATOM 278 OD2 ASP A 19 -2.648 -2.771 6.031 1.00 0.00 O ATOM 0 H ASP A 19 0.869 -3.284 5.935 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.232 -5.799 6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.876 -3.621 4.451 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.857 -5.065 4.608 1.00 0.00 H new ATOM 283 N LEU A 20 1.211 -5.523 3.512 1.00 0.00 N ATOM 284 CA LEU A 20 1.693 -6.281 2.364 1.00 0.00 C ATOM 285 C LEU A 20 2.707 -7.337 2.787 1.00 0.00 C ATOM 286 O LEU A 20 2.738 -8.438 2.236 1.00 0.00 O ATOM 287 CB LEU A 20 2.307 -5.336 1.325 1.00 0.00 C ATOM 288 CG LEU A 20 1.315 -4.394 0.630 1.00 0.00 C ATOM 289 CD1 LEU A 20 2.066 -3.373 -0.213 1.00 0.00 C ATOM 290 CD2 LEU A 20 0.361 -5.208 -0.232 1.00 0.00 C ATOM 0 H LEU A 20 1.453 -4.532 3.495 1.00 0.00 H new ATOM 0 HA LEU A 20 0.842 -6.794 1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.073 -4.734 1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.808 -5.935 0.565 1.00 0.00 H new ATOM 0 HG LEU A 20 0.737 -3.856 1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.353 -2.709 -0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.726 -2.788 0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.658 -3.890 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.344 -4.539 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.928 -5.757 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.186 -5.912 0.395 1.00 0.00 H new ATOM 302 N LYS A 21 3.536 -6.994 3.766 1.00 0.00 N ATOM 303 CA LYS A 21 4.503 -7.936 4.316 1.00 0.00 C ATOM 304 C LYS A 21 3.810 -9.046 5.096 1.00 0.00 C ATOM 305 O LYS A 21 4.258 -10.192 5.094 1.00 0.00 O ATOM 306 CB LYS A 21 5.506 -7.210 5.215 1.00 0.00 C ATOM 307 CG LYS A 21 6.501 -6.334 4.466 1.00 0.00 C ATOM 308 CD LYS A 21 7.491 -5.681 5.420 1.00 0.00 C ATOM 309 CE LYS A 21 8.512 -4.839 4.669 1.00 0.00 C ATOM 310 NZ LYS A 21 9.480 -4.185 5.591 1.00 0.00 N ATOM 0 H LYS A 21 3.558 -6.069 4.196 1.00 0.00 H new ATOM 0 HA LYS A 21 5.038 -8.389 3.481 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.958 -6.591 5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.057 -7.950 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.040 -6.936 3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.965 -5.564 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.954 -5.055 6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.005 -6.450 5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.053 -5.469 3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.995 -4.077 4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.158 -3.621 5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.967 -3.564 6.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.992 -4.912 6.130 1.00 0.00 H new ATOM 324 N ILE A 22 2.714 -8.698 5.760 1.00 0.00 N ATOM 325 CA ILE A 22 1.899 -9.683 6.463 1.00 0.00 C ATOM 326 C ILE A 22 1.267 -10.669 5.489 1.00 0.00 C ATOM 327 O ILE A 22 1.192 -11.867 5.765 1.00 0.00 O ATOM 328 CB ILE A 22 0.789 -9.010 7.292 1.00 0.00 C ATOM 329 CG1 ILE A 22 1.394 -8.241 8.469 1.00 0.00 C ATOM 330 CG2 ILE A 22 -0.208 -10.048 7.786 1.00 0.00 C ATOM 331 CD1 ILE A 22 0.419 -7.313 9.158 1.00 0.00 C ATOM 0 H ILE A 22 2.369 -7.741 5.827 1.00 0.00 H new ATOM 0 HA ILE A 22 2.566 -10.220 7.137 1.00 0.00 H new ATOM 0 HB ILE A 22 0.260 -8.302 6.654 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.779 -8.955 9.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.244 -7.660 8.112 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.986 -9.556 8.370 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.660 -10.554 6.933 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.307 -10.779 8.410 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.921 -6.804 9.981 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.053 -6.575 8.444 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.420 -7.890 9.546 1.00 0.00 H new ATOM 343 N TYR A 23 0.810 -10.159 4.350 1.00 0.00 N ATOM 344 CA TYR A 23 0.194 -10.996 3.329 1.00 0.00 C ATOM 345 C TYR A 23 1.221 -11.905 2.667 1.00 0.00 C ATOM 346 O TYR A 23 0.895 -13.006 2.222 1.00 0.00 O ATOM 347 CB TYR A 23 -0.497 -10.130 2.273 1.00 0.00 C ATOM 348 CG TYR A 23 -1.776 -9.481 2.754 1.00 0.00 C ATOM 349 CD1 TYR A 23 -2.831 -10.250 3.223 1.00 0.00 C ATOM 350 CD2 TYR A 23 -1.926 -8.103 2.736 1.00 0.00 C ATOM 351 CE1 TYR A 23 -4.001 -9.663 3.663 1.00 0.00 C ATOM 352 CE2 TYR A 23 -3.092 -7.504 3.174 1.00 0.00 C ATOM 353 CZ TYR A 23 -4.129 -8.289 3.638 1.00 0.00 C ATOM 354 OH TYR A 23 -5.292 -7.699 4.074 1.00 0.00 O ATOM 0 H TYR A 23 0.855 -9.168 4.111 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.551 -11.623 3.818 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.193 -9.352 1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.719 -10.745 1.401 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.736 -11.326 3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.117 -7.486 2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.813 -10.277 4.025 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.191 -6.429 3.153 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.216 -6.726 3.990 1.00 0.00 H new ATOM 364 N GLY A 24 2.464 -11.439 2.605 1.00 0.00 N ATOM 365 CA GLY A 24 3.548 -12.221 2.023 1.00 0.00 C ATOM 366 C GLY A 24 3.860 -11.758 0.605 1.00 0.00 C ATOM 367 O GLY A 24 4.278 -12.551 -0.239 1.00 0.00 O ATOM 0 H GLY A 24 2.746 -10.522 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.440 -12.130 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.274 -13.276 2.012 1.00 0.00 H new ATOM 371 N ILE A 25 3.655 -10.471 0.349 1.00 0.00 N ATOM 372 CA ILE A 25 3.878 -9.908 -0.977 1.00 0.00 C ATOM 373 C ILE A 25 5.269 -9.298 -1.090 1.00 0.00 C ATOM 374 O ILE A 25 5.752 -8.654 -0.160 1.00 0.00 O ATOM 375 CB ILE A 25 2.828 -8.835 -1.318 1.00 0.00 C ATOM 376 CG1 ILE A 25 1.435 -9.464 -1.421 1.00 0.00 C ATOM 377 CG2 ILE A 25 3.192 -8.127 -2.614 1.00 0.00 C ATOM 378 CD1 ILE A 25 0.309 -8.456 -1.422 1.00 0.00 C ATOM 0 H ILE A 25 3.334 -9.797 1.044 1.00 0.00 H new ATOM 0 HA ILE A 25 3.788 -10.730 -1.687 1.00 0.00 H new ATOM 0 HB ILE A 25 2.814 -8.097 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.381 -10.056 -2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.294 -10.151 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.439 -7.372 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.165 -7.648 -2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.233 -8.853 -3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.646 -8.977 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.336 -7.880 -0.497 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.424 -7.783 -2.272 1.00 0.00 H new ATOM 390 N GLY A 26 5.908 -9.506 -2.236 1.00 0.00 N ATOM 391 CA GLY A 26 7.324 -9.194 -2.391 1.00 0.00 C ATOM 392 C GLY A 26 7.565 -7.691 -2.355 1.00 0.00 C ATOM 393 O GLY A 26 6.637 -6.900 -2.528 1.00 0.00 O ATOM 0 H GLY A 26 5.467 -9.890 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.894 -9.675 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.687 -9.600 -3.335 1.00 0.00 H new ATOM 397 N GLU A 27 8.815 -7.301 -2.130 1.00 0.00 N ATOM 398 CA GLU A 27 9.164 -5.893 -1.983 1.00 0.00 C ATOM 399 C GLU A 27 8.921 -5.127 -3.278 1.00 0.00 C ATOM 400 O GLU A 27 8.638 -3.930 -3.257 1.00 0.00 O ATOM 401 CB GLU A 27 10.625 -5.746 -1.551 1.00 0.00 C ATOM 402 CG GLU A 27 10.904 -6.179 -0.119 1.00 0.00 C ATOM 403 CD GLU A 27 12.369 -6.089 0.204 1.00 0.00 C ATOM 404 OE1 GLU A 27 13.133 -5.771 -0.676 1.00 0.00 O ATOM 405 OE2 GLU A 27 12.713 -6.230 1.354 1.00 0.00 O ATOM 0 H GLU A 27 9.604 -7.941 -2.045 1.00 0.00 H new ATOM 0 HA GLU A 27 8.522 -5.469 -1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.251 -6.333 -2.224 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.922 -4.704 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.339 -5.551 0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.560 -7.203 0.027 1.00 0.00 H new ATOM 412 N HIS A 28 9.034 -5.826 -4.402 1.00 0.00 N ATOM 413 CA HIS A 28 8.796 -5.219 -5.707 1.00 0.00 C ATOM 414 C HIS A 28 7.474 -4.465 -5.731 1.00 0.00 C ATOM 415 O HIS A 28 7.375 -3.384 -6.311 1.00 0.00 O ATOM 416 CB HIS A 28 8.812 -6.284 -6.809 1.00 0.00 C ATOM 417 CG HIS A 28 8.528 -5.741 -8.175 1.00 0.00 C ATOM 418 ND1 HIS A 28 9.477 -5.074 -8.921 1.00 0.00 N ATOM 419 CD2 HIS A 28 7.404 -5.763 -8.928 1.00 0.00 C ATOM 420 CE1 HIS A 28 8.947 -4.711 -10.077 1.00 0.00 C ATOM 421 NE2 HIS A 28 7.691 -5.117 -10.105 1.00 0.00 N ATOM 0 H HIS A 28 9.289 -6.813 -4.436 1.00 0.00 H new ATOM 0 HA HIS A 28 9.600 -4.507 -5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.787 -6.771 -6.817 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.074 -7.051 -6.572 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.458 -6.206 -8.654 1.00 0.00 H new ATOM 0 HE1 HIS A 28 9.455 -4.174 -10.864 1.00 0.00 H new ATOM 0 HE2 HIS A 28 7.039 -4.974 -10.876 1.00 0.00 H new ATOM 428 N TYR A 29 6.458 -5.041 -5.098 1.00 0.00 N ATOM 429 CA TYR A 29 5.121 -4.459 -5.105 1.00 0.00 C ATOM 430 C TYR A 29 4.901 -3.568 -3.891 1.00 0.00 C ATOM 431 O TYR A 29 4.093 -2.640 -3.928 1.00 0.00 O ATOM 432 CB TYR A 29 4.058 -5.561 -5.148 1.00 0.00 C ATOM 433 CG TYR A 29 4.134 -6.439 -6.376 1.00 0.00 C ATOM 434 CD1 TYR A 29 4.956 -7.556 -6.405 1.00 0.00 C ATOM 435 CD2 TYR A 29 3.380 -6.149 -7.504 1.00 0.00 C ATOM 436 CE1 TYR A 29 5.030 -8.361 -7.525 1.00 0.00 C ATOM 437 CE2 TYR A 29 3.444 -6.948 -8.630 1.00 0.00 C ATOM 438 CZ TYR A 29 4.271 -8.054 -8.637 1.00 0.00 C ATOM 439 OH TYR A 29 4.338 -8.853 -9.755 1.00 0.00 O ATOM 0 H TYR A 29 6.535 -5.912 -4.573 1.00 0.00 H new ATOM 0 HA TYR A 29 5.030 -3.843 -6.000 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.160 -6.185 -4.260 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.071 -5.102 -5.103 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.549 -7.801 -5.536 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.732 -5.285 -7.502 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.678 -9.225 -7.531 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.850 -6.709 -9.500 1.00 0.00 H new ATOM 0 HH TYR A 29 3.741 -8.498 -10.447 1.00 0.00 H new ATOM 449 N ILE A 30 5.625 -3.854 -2.814 1.00 0.00 N ATOM 450 CA ILE A 30 5.604 -3.005 -1.629 1.00 0.00 C ATOM 451 C ILE A 30 6.134 -1.612 -1.939 1.00 0.00 C ATOM 452 O ILE A 30 5.633 -0.615 -1.418 1.00 0.00 O ATOM 453 CB ILE A 30 6.431 -3.616 -0.482 1.00 0.00 C ATOM 454 CG1 ILE A 30 5.751 -4.879 0.053 1.00 0.00 C ATOM 455 CG2 ILE A 30 6.626 -2.599 0.633 1.00 0.00 C ATOM 456 CD1 ILE A 30 6.612 -5.680 1.003 1.00 0.00 C ATOM 0 H ILE A 30 6.234 -4.668 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 30 4.563 -2.931 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 30 7.411 -3.892 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.830 -4.596 0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.468 -5.512 -0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.212 -3.047 1.435 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.151 -1.727 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.654 -2.293 1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.062 -6.559 1.339 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.522 -5.995 0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.874 -5.065 1.864 1.00 0.00 H new ATOM 468 N LYS A 31 7.153 -1.548 -2.790 1.00 0.00 N ATOM 469 CA LYS A 31 7.791 -0.281 -3.129 1.00 0.00 C ATOM 470 C LYS A 31 6.830 0.637 -3.874 1.00 0.00 C ATOM 471 O LYS A 31 7.021 1.853 -3.911 1.00 0.00 O ATOM 472 CB LYS A 31 9.047 -0.521 -3.967 1.00 0.00 C ATOM 473 CG LYS A 31 10.211 -1.129 -3.198 1.00 0.00 C ATOM 474 CD LYS A 31 11.389 -1.420 -4.114 1.00 0.00 C ATOM 475 CE LYS A 31 12.561 -2.007 -3.341 1.00 0.00 C ATOM 476 NZ LYS A 31 13.726 -2.286 -4.224 1.00 0.00 N ATOM 0 H LYS A 31 7.555 -2.360 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 31 8.076 0.209 -2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.794 -1.179 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.368 0.427 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.523 -0.447 -2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.888 -2.051 -2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.081 -2.115 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.702 -0.501 -4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.860 -1.314 -2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.247 -2.929 -2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.503 -2.685 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.449 -2.967 -4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.042 -1.402 -4.671 1.00 0.00 H new ATOM 490 N LEU A 32 5.798 0.048 -4.468 1.00 0.00 N ATOM 491 CA LEU A 32 4.777 0.818 -5.170 1.00 0.00 C ATOM 492 C LEU A 32 4.026 1.737 -4.214 1.00 0.00 C ATOM 493 O LEU A 32 3.599 2.827 -4.594 1.00 0.00 O ATOM 494 CB LEU A 32 3.798 -0.126 -5.881 1.00 0.00 C ATOM 495 CG LEU A 32 4.400 -0.946 -7.030 1.00 0.00 C ATOM 496 CD1 LEU A 32 3.380 -1.954 -7.541 1.00 0.00 C ATOM 497 CD2 LEU A 32 4.840 -0.010 -8.146 1.00 0.00 C ATOM 0 H LEU A 32 5.646 -0.961 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 32 5.274 1.441 -5.914 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.381 -0.813 -5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.969 0.464 -6.272 1.00 0.00 H new ATOM 0 HG LEU A 32 5.270 -1.495 -6.669 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.816 -2.531 -8.356 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.096 -2.626 -6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.497 -1.427 -7.902 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.268 -0.593 -8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.979 0.550 -8.512 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.589 0.684 -7.765 1.00 0.00 H new ATOM 509 N ILE A 33 3.870 1.290 -2.973 1.00 0.00 N ATOM 510 CA ILE A 33 3.238 2.103 -1.941 1.00 0.00 C ATOM 511 C ILE A 33 4.032 3.376 -1.679 1.00 0.00 C ATOM 512 O ILE A 33 3.460 4.451 -1.500 1.00 0.00 O ATOM 513 CB ILE A 33 3.086 1.325 -0.621 1.00 0.00 C ATOM 514 CG1 ILE A 33 2.114 0.156 -0.800 1.00 0.00 C ATOM 515 CG2 ILE A 33 2.615 2.248 0.491 1.00 0.00 C ATOM 516 CD1 ILE A 33 0.704 0.581 -1.139 1.00 0.00 C ATOM 0 H ILE A 33 4.173 0.369 -2.657 1.00 0.00 H new ATOM 0 HA ILE A 33 2.248 2.366 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 33 4.060 0.923 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.487 -0.496 -1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.095 -0.433 0.117 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.513 1.681 1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.343 3.047 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.651 2.679 0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.075 -0.302 -1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.311 1.208 -0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.708 1.144 -2.073 1.00 0.00 H new ATOM 528 N GLU A 34 5.355 3.249 -1.659 1.00 0.00 N ATOM 529 CA GLU A 34 6.230 4.381 -1.378 1.00 0.00 C ATOM 530 C GLU A 34 6.132 5.437 -2.471 1.00 0.00 C ATOM 531 O GLU A 34 6.386 6.618 -2.231 1.00 0.00 O ATOM 532 CB GLU A 34 7.680 3.913 -1.227 1.00 0.00 C ATOM 533 CG GLU A 34 7.946 3.086 0.022 1.00 0.00 C ATOM 534 CD GLU A 34 9.366 2.593 0.058 1.00 0.00 C ATOM 535 OE1 GLU A 34 10.082 2.832 -0.884 1.00 0.00 O ATOM 536 OE2 GLU A 34 9.769 2.078 1.074 1.00 0.00 O ATOM 0 H GLU A 34 5.845 2.372 -1.834 1.00 0.00 H new ATOM 0 HA GLU A 34 5.903 4.830 -0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.952 3.324 -2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.332 4.787 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.745 3.687 0.909 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.263 2.237 0.051 1.00 0.00 H new ATOM 543 N LYS A 35 5.761 5.007 -3.671 1.00 0.00 N ATOM 544 CA LYS A 35 5.717 5.898 -4.825 1.00 0.00 C ATOM 545 C LYS A 35 4.403 6.669 -4.875 1.00 0.00 C ATOM 546 O LYS A 35 4.232 7.568 -5.697 1.00 0.00 O ATOM 547 CB LYS A 35 5.912 5.108 -6.120 1.00 0.00 C ATOM 548 CG LYS A 35 7.286 4.464 -6.262 1.00 0.00 C ATOM 549 CD LYS A 35 7.411 3.716 -7.581 1.00 0.00 C ATOM 550 CE LYS A 35 8.780 3.064 -7.720 1.00 0.00 C ATOM 551 NZ LYS A 35 8.921 2.337 -9.011 1.00 0.00 N ATOM 0 H LYS A 35 5.486 4.045 -3.871 1.00 0.00 H new ATOM 0 HA LYS A 35 6.531 6.616 -4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.151 4.329 -6.175 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.747 5.774 -6.967 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.058 5.231 -6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.455 3.776 -5.434 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.635 2.953 -7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.248 4.406 -8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.555 3.827 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.937 2.370 -6.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.867 1.908 -9.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.198 1.591 -9.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.797 3.003 -9.800 1.00 0.00 H new ATOM 565 N ALA A 36 3.479 6.310 -3.991 1.00 0.00 N ATOM 566 CA ALA A 36 2.171 6.952 -3.946 1.00 0.00 C ATOM 567 C ALA A 36 2.291 8.420 -3.556 1.00 0.00 C ATOM 568 O ALA A 36 3.266 8.827 -2.924 1.00 0.00 O ATOM 569 CB ALA A 36 1.252 6.218 -2.980 1.00 0.00 C ATOM 0 H ALA A 36 3.612 5.577 -3.295 1.00 0.00 H new ATOM 0 HA ALA A 36 1.738 6.905 -4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.280 6.710 -2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.129 5.186 -3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.688 6.232 -1.981 1.00 0.00 H new ATOM 575 N LYS A 37 1.295 9.212 -3.939 1.00 0.00 N ATOM 576 CA LYS A 37 1.283 10.635 -3.622 1.00 0.00 C ATOM 577 C LYS A 37 0.131 10.982 -2.688 1.00 0.00 C ATOM 578 O LYS A 37 0.163 12.003 -2.000 1.00 0.00 O ATOM 579 CB LYS A 37 1.192 11.467 -4.902 1.00 0.00 C ATOM 580 CG LYS A 37 2.371 11.295 -5.851 1.00 0.00 C ATOM 581 CD LYS A 37 2.203 12.144 -7.101 1.00 0.00 C ATOM 582 CE LYS A 37 3.371 11.956 -8.059 1.00 0.00 C ATOM 583 NZ LYS A 37 3.187 12.727 -9.319 1.00 0.00 N ATOM 0 H LYS A 37 0.485 8.892 -4.470 1.00 0.00 H new ATOM 0 HA LYS A 37 2.217 10.871 -3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.276 11.201 -5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.110 12.520 -4.631 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.294 11.573 -5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.465 10.246 -6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.272 11.877 -7.602 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.125 13.195 -6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.294 12.271 -7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.480 10.897 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.004 12.572 -9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.320 12.409 -9.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.108 13.740 -9.098 1.00 0.00 H new ATOM 597 N GLN A 38 -0.886 10.128 -2.668 1.00 0.00 N ATOM 598 CA GLN A 38 -2.045 10.335 -1.808 1.00 0.00 C ATOM 599 C GLN A 38 -2.383 9.072 -1.025 1.00 0.00 C ATOM 600 O GLN A 38 -2.045 7.964 -1.440 1.00 0.00 O ATOM 601 CB GLN A 38 -3.257 10.770 -2.637 1.00 0.00 C ATOM 602 CG GLN A 38 -3.102 12.127 -3.300 1.00 0.00 C ATOM 603 CD GLN A 38 -4.369 12.575 -4.004 1.00 0.00 C ATOM 604 OE1 GLN A 38 -4.656 12.148 -5.127 1.00 0.00 O ATOM 605 NE2 GLN A 38 -5.133 13.442 -3.351 1.00 0.00 N ATOM 0 H GLN A 38 -0.931 9.284 -3.239 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.794 11.124 -1.099 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -3.444 10.021 -3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -4.136 10.791 -1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.827 12.866 -2.548 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.285 12.085 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -4.857 13.768 -2.425 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.996 13.782 -3.775 1.00 0.00 H new ATOM 614 N VAL A 39 -3.053 9.247 0.109 1.00 0.00 N ATOM 615 CA VAL A 39 -3.481 8.119 0.927 1.00 0.00 C ATOM 616 C VAL A 39 -4.464 7.234 0.173 1.00 0.00 C ATOM 617 O VAL A 39 -4.451 6.012 0.316 1.00 0.00 O ATOM 618 CB VAL A 39 -4.133 8.590 2.242 1.00 0.00 C ATOM 619 CG1 VAL A 39 -4.734 7.409 2.989 1.00 0.00 C ATOM 620 CG2 VAL A 39 -3.115 9.309 3.113 1.00 0.00 C ATOM 0 H VAL A 39 -3.311 10.160 0.483 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.586 7.543 1.162 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.933 9.289 2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.190 7.758 3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.493 6.933 2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.950 6.688 3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.592 9.635 4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.294 8.632 3.348 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.728 10.177 2.579 1.00 0.00 H new ATOM 630 N ALA A 40 -5.319 7.858 -0.632 1.00 0.00 N ATOM 631 CA ALA A 40 -6.236 7.124 -1.494 1.00 0.00 C ATOM 632 C ALA A 40 -5.480 6.225 -2.465 1.00 0.00 C ATOM 633 O ALA A 40 -5.885 5.092 -2.720 1.00 0.00 O ATOM 634 CB ALA A 40 -7.139 8.087 -2.251 1.00 0.00 C ATOM 0 H ALA A 40 -5.395 8.873 -0.704 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.855 6.488 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.818 7.523 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.717 8.678 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.530 8.751 -2.865 1.00 0.00 H new ATOM 640 N ALA A 41 -4.380 6.740 -3.004 1.00 0.00 N ATOM 641 CA ALA A 41 -3.525 5.960 -3.891 1.00 0.00 C ATOM 642 C ALA A 41 -2.884 4.792 -3.152 1.00 0.00 C ATOM 643 O ALA A 41 -2.749 3.698 -3.699 1.00 0.00 O ATOM 644 CB ALA A 41 -2.457 6.847 -4.513 1.00 0.00 C ATOM 0 H ALA A 41 -4.060 7.695 -2.842 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.148 5.552 -4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.827 6.250 -5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.933 7.642 -5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.845 7.286 -3.725 1.00 0.00 H new ATOM 650 N VAL A 42 -2.491 5.032 -1.906 1.00 0.00 N ATOM 651 CA VAL A 42 -1.936 3.980 -1.062 1.00 0.00 C ATOM 652 C VAL A 42 -2.938 2.851 -0.857 1.00 0.00 C ATOM 653 O VAL A 42 -2.589 1.674 -0.951 1.00 0.00 O ATOM 654 CB VAL A 42 -1.505 4.526 0.312 1.00 0.00 C ATOM 655 CG1 VAL A 42 -1.148 3.384 1.252 1.00 0.00 C ATOM 656 CG2 VAL A 42 -0.329 5.478 0.162 1.00 0.00 C ATOM 0 H VAL A 42 -2.546 5.946 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.059 3.593 -1.580 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.342 5.077 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.846 3.789 2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.015 2.737 1.385 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.327 2.807 0.828 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.038 5.854 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.512 4.950 -0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.616 6.314 -0.476 1.00 0.00 H new ATOM 666 N GLU A 43 -4.184 3.216 -0.579 1.00 0.00 N ATOM 667 CA GLU A 43 -5.240 2.235 -0.361 1.00 0.00 C ATOM 668 C GLU A 43 -5.569 1.486 -1.647 1.00 0.00 C ATOM 669 O GLU A 43 -5.804 0.278 -1.630 1.00 0.00 O ATOM 670 CB GLU A 43 -6.497 2.913 0.188 1.00 0.00 C ATOM 671 CG GLU A 43 -6.363 3.424 1.615 1.00 0.00 C ATOM 672 CD GLU A 43 -7.582 4.197 2.036 1.00 0.00 C ATOM 673 OE1 GLU A 43 -8.458 4.376 1.224 1.00 0.00 O ATOM 674 OE2 GLU A 43 -7.690 4.511 3.198 1.00 0.00 O ATOM 0 H GLU A 43 -4.488 4.186 -0.499 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.879 1.514 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.757 3.749 -0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.325 2.206 0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.212 2.583 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.481 4.060 1.694 1.00 0.00 H new ATOM 681 N ASP A 44 -5.584 2.212 -2.761 1.00 0.00 N ATOM 682 CA ASP A 44 -5.857 1.612 -4.061 1.00 0.00 C ATOM 683 C ASP A 44 -4.763 0.628 -4.456 1.00 0.00 C ATOM 684 O ASP A 44 -5.039 -0.431 -5.018 1.00 0.00 O ATOM 685 CB ASP A 44 -5.999 2.696 -5.132 1.00 0.00 C ATOM 686 CG ASP A 44 -7.299 3.486 -5.059 1.00 0.00 C ATOM 687 OD1 ASP A 44 -8.189 3.064 -4.358 1.00 0.00 O ATOM 688 OD2 ASP A 44 -7.338 4.577 -5.573 1.00 0.00 O ATOM 0 H ASP A 44 -5.410 3.217 -2.789 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.796 1.064 -3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.162 3.388 -5.044 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.926 2.230 -6.115 1.00 0.00 H new ATOM 693 N LEU A 45 -3.518 0.985 -4.157 1.00 0.00 N ATOM 694 CA LEU A 45 -2.383 0.113 -4.435 1.00 0.00 C ATOM 695 C LEU A 45 -2.456 -1.166 -3.612 1.00 0.00 C ATOM 696 O LEU A 45 -2.210 -2.259 -4.121 1.00 0.00 O ATOM 697 CB LEU A 45 -1.067 0.851 -4.159 1.00 0.00 C ATOM 698 CG LEU A 45 -0.689 1.921 -5.193 1.00 0.00 C ATOM 699 CD1 LEU A 45 0.457 2.773 -4.666 1.00 0.00 C ATOM 700 CD2 LEU A 45 -0.305 1.250 -6.503 1.00 0.00 C ATOM 0 H LEU A 45 -3.270 1.873 -3.722 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.420 -0.164 -5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.132 1.323 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.262 0.118 -4.107 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.544 2.573 -5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.718 3.529 -5.406 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.152 3.261 -3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.323 2.139 -4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.037 2.010 -7.236 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.546 0.589 -6.338 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.149 0.669 -6.875 1.00 0.00 H new ATOM 712 N LYS A 46 -2.794 -1.023 -2.334 1.00 0.00 N ATOM 713 CA LYS A 46 -2.975 -2.172 -1.457 1.00 0.00 C ATOM 714 C LYS A 46 -3.992 -3.151 -2.032 1.00 0.00 C ATOM 715 O LYS A 46 -3.740 -4.353 -2.101 1.00 0.00 O ATOM 716 CB LYS A 46 -3.414 -1.719 -0.063 1.00 0.00 C ATOM 717 CG LYS A 46 -3.707 -2.857 0.906 1.00 0.00 C ATOM 718 CD LYS A 46 -4.111 -2.328 2.273 1.00 0.00 C ATOM 719 CE LYS A 46 -4.716 -3.426 3.136 1.00 0.00 C ATOM 720 NZ LYS A 46 -5.047 -2.941 4.504 1.00 0.00 N ATOM 0 H LYS A 46 -2.948 -0.121 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.016 -2.684 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.634 -1.087 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.307 -1.101 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.505 -3.482 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.825 -3.490 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.239 -1.908 2.774 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.831 -1.519 2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.619 -3.807 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.017 -4.259 3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.704 -3.607 4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.176 -2.874 5.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.492 -2.003 4.442 1.00 0.00 H new ATOM 734 N ASP A 47 -5.141 -2.627 -2.445 1.00 0.00 N ATOM 735 CA ASP A 47 -6.229 -3.461 -2.938 1.00 0.00 C ATOM 736 C ASP A 47 -5.878 -4.090 -4.280 1.00 0.00 C ATOM 737 O ASP A 47 -6.144 -5.269 -4.514 1.00 0.00 O ATOM 738 CB ASP A 47 -7.519 -2.645 -3.061 1.00 0.00 C ATOM 739 CG ASP A 47 -8.166 -2.286 -1.730 1.00 0.00 C ATOM 740 OD1 ASP A 47 -7.776 -2.846 -0.733 1.00 0.00 O ATOM 741 OD2 ASP A 47 -8.926 -1.349 -1.697 1.00 0.00 O ATOM 0 H ASP A 47 -5.342 -1.627 -2.448 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.385 -4.263 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.302 -1.726 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.235 -3.208 -3.659 1.00 0.00 H new ATOM 746 N GLU A 48 -5.278 -3.295 -5.161 1.00 0.00 N ATOM 747 CA GLU A 48 -4.968 -3.746 -6.512 1.00 0.00 C ATOM 748 C GLU A 48 -3.840 -4.770 -6.505 1.00 0.00 C ATOM 749 O GLU A 48 -3.883 -5.759 -7.238 1.00 0.00 O ATOM 750 CB GLU A 48 -4.594 -2.557 -7.400 1.00 0.00 C ATOM 751 CG GLU A 48 -5.768 -1.674 -7.796 1.00 0.00 C ATOM 752 CD GLU A 48 -6.809 -2.454 -8.550 1.00 0.00 C ATOM 753 OE1 GLU A 48 -6.460 -3.103 -9.507 1.00 0.00 O ATOM 754 OE2 GLU A 48 -7.931 -2.493 -8.105 1.00 0.00 O ATOM 0 H GLU A 48 -4.997 -2.335 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.860 -4.224 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.856 -1.947 -6.878 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.115 -2.931 -8.305 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.214 -1.237 -6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.413 -0.848 -8.412 1.00 0.00 H new ATOM 761 N ILE A 49 -2.832 -4.528 -5.675 1.00 0.00 N ATOM 762 CA ILE A 49 -1.701 -5.440 -5.556 1.00 0.00 C ATOM 763 C ILE A 49 -2.116 -6.747 -4.893 1.00 0.00 C ATOM 764 O ILE A 49 -1.756 -7.831 -5.356 1.00 0.00 O ATOM 765 CB ILE A 49 -0.549 -4.810 -4.751 1.00 0.00 C ATOM 766 CG1 ILE A 49 0.070 -3.646 -5.529 1.00 0.00 C ATOM 767 CG2 ILE A 49 0.505 -5.857 -4.424 1.00 0.00 C ATOM 768 CD1 ILE A 49 0.999 -2.786 -4.703 1.00 0.00 C ATOM 0 H ILE A 49 -2.775 -3.706 -5.073 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.354 -5.644 -6.569 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.950 -4.423 -3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.620 -4.043 -6.382 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.730 -3.022 -5.928 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.312 -5.395 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.055 -6.655 -3.833 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.905 -6.272 -5.349 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.398 -1.983 -5.322 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.450 -2.358 -3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.820 -3.396 -4.326 1.00 0.00 H new ATOM 780 N LEU A 50 -2.874 -6.640 -3.807 1.00 0.00 N ATOM 781 CA LEU A 50 -3.359 -7.814 -3.092 1.00 0.00 C ATOM 782 C LEU A 50 -4.260 -8.665 -3.979 1.00 0.00 C ATOM 783 O LEU A 50 -4.187 -9.894 -3.957 1.00 0.00 O ATOM 784 CB LEU A 50 -4.108 -7.390 -1.822 1.00 0.00 C ATOM 785 CG LEU A 50 -4.558 -8.542 -0.915 1.00 0.00 C ATOM 786 CD1 LEU A 50 -3.346 -9.316 -0.413 1.00 0.00 C ATOM 787 CD2 LEU A 50 -5.363 -7.987 0.251 1.00 0.00 C ATOM 0 H LEU A 50 -3.166 -5.750 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.497 -8.418 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.466 -6.724 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.986 -6.813 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.189 -9.226 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.676 -10.132 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.797 -9.723 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.697 -8.648 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.683 -8.806 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.745 -7.295 0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.239 -7.461 -0.129 1.00 0.00 H new