USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.58) USER MOD Single : A 19 MET CE :methyl -126:sc= -0.116 (180deg=-1.26) USER MOD Single : A 22 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.5) USER MOD Single : A 23 MET CE :methyl -171:sc= -0.0125 (180deg=-0.0983) USER MOD Single : A 25 GLN : amide:sc=-0.00265 X(o=-0.0026,f=0) USER MOD Single : A 30 SER OG : rot 79:sc= 0.842 USER MOD Single : A 35 GLN : amide:sc= -5! C(o=-5!,f=-9.8!) USER MOD Single : A 38 ASN : amide:sc= 0.73 K(o=0.73,f=-6.7!) USER MOD Single : A 39 LYS NZ :NH3+ 179:sc= -0.162 (180deg=-0.166) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc=-0.00079 X(o=-0.00079,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.326 -3.891 10.034 1.00 0.00 N ATOM 78 CA SER A 9 -3.761 -5.257 9.800 1.00 0.00 C ATOM 79 C SER A 9 -2.880 -5.912 8.735 1.00 0.00 C ATOM 80 O SER A 9 -2.424 -5.247 7.806 1.00 0.00 O ATOM 81 CB SER A 9 -5.230 -5.302 9.374 1.00 0.00 C ATOM 82 OG SER A 9 -5.906 -6.438 9.906 1.00 0.00 O ATOM 0 HA SER A 9 -3.664 -5.811 10.734 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.732 -4.393 9.706 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.291 -5.320 8.286 1.00 0.00 H new ATOM 0 HG SER A 9 -6.841 -6.429 9.613 1.00 0.00 H new ATOM 88 N GLU A 10 -2.665 -7.208 8.906 1.00 0.00 N ATOM 89 CA GLU A 10 -1.846 -7.961 7.971 1.00 0.00 C ATOM 90 C GLU A 10 -2.624 -8.231 6.681 1.00 0.00 C ATOM 91 O GLU A 10 -2.029 -8.466 5.631 1.00 0.00 O ATOM 92 CB GLU A 10 -1.355 -9.267 8.599 1.00 0.00 C ATOM 93 CG GLU A 10 -0.321 -8.994 9.693 1.00 0.00 C ATOM 94 CD GLU A 10 -0.916 -9.234 11.082 1.00 0.00 C ATOM 95 OE1 GLU A 10 -1.682 -10.214 11.210 1.00 0.00 O ATOM 96 OE2 GLU A 10 -0.592 -8.432 11.985 1.00 0.00 O ATOM 0 H GLU A 10 -3.044 -7.756 9.678 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.969 -7.363 7.725 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.200 -9.812 9.020 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.917 -9.902 7.830 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.546 -9.639 9.548 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.031 -7.965 9.617 1.00 0.00 H new ATOM 103 N GLU A 11 -3.943 -8.189 6.804 1.00 0.00 N ATOM 104 CA GLU A 11 -4.808 -8.427 5.662 1.00 0.00 C ATOM 105 C GLU A 11 -4.670 -7.291 4.645 1.00 0.00 C ATOM 106 O GLU A 11 -4.503 -7.538 3.452 1.00 0.00 O ATOM 107 CB GLU A 11 -6.264 -8.593 6.102 1.00 0.00 C ATOM 108 CG GLU A 11 -6.703 -10.055 6.002 1.00 0.00 C ATOM 109 CD GLU A 11 -8.219 -10.185 6.161 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.692 -9.961 7.296 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.872 -10.504 5.144 1.00 0.00 O ATOM 0 H GLU A 11 -4.433 -7.994 7.677 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.498 -9.357 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.380 -8.244 7.128 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.909 -7.972 5.480 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.398 -10.465 5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.202 -10.642 6.771 1.00 0.00 H new ATOM 118 N ASP A 12 -4.744 -6.071 5.156 1.00 0.00 N ATOM 119 CA ASP A 12 -4.629 -4.897 4.307 1.00 0.00 C ATOM 120 C ASP A 12 -3.248 -4.883 3.648 1.00 0.00 C ATOM 121 O ASP A 12 -3.120 -4.536 2.475 1.00 0.00 O ATOM 122 CB ASP A 12 -4.776 -3.611 5.123 1.00 0.00 C ATOM 123 CG ASP A 12 -6.193 -3.322 5.625 1.00 0.00 C ATOM 124 OD1 ASP A 12 -6.869 -4.300 6.011 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.567 -2.130 5.611 1.00 0.00 O ATOM 0 H ASP A 12 -4.882 -5.870 6.146 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.421 -4.943 3.559 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.106 -3.665 5.981 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.445 -2.771 4.512 1.00 0.00 H new ATOM 130 N LEU A 13 -2.250 -5.264 4.431 1.00 0.00 N ATOM 131 CA LEU A 13 -0.884 -5.299 3.938 1.00 0.00 C ATOM 132 C LEU A 13 -0.818 -6.187 2.694 1.00 0.00 C ATOM 133 O LEU A 13 -0.637 -5.693 1.583 1.00 0.00 O ATOM 134 CB LEU A 13 0.076 -5.727 5.050 1.00 0.00 C ATOM 135 CG LEU A 13 1.219 -4.758 5.359 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.684 -4.901 6.809 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.371 -4.935 4.368 1.00 0.00 C ATOM 0 H LEU A 13 -2.360 -5.551 5.404 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.562 -4.302 3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.501 -5.880 5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.507 -6.691 4.780 1.00 0.00 H new ATOM 0 HG LEU A 13 0.845 -3.741 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.497 -4.201 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.853 -4.685 7.481 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.034 -5.919 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.170 -4.234 4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.751 -5.955 4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.014 -4.742 3.356 1.00 0.00 H new ATOM 149 N LYS A 14 -0.969 -7.484 2.923 1.00 0.00 N ATOM 150 CA LYS A 14 -0.929 -8.445 1.834 1.00 0.00 C ATOM 151 C LYS A 14 -1.646 -7.860 0.616 1.00 0.00 C ATOM 152 O LYS A 14 -1.175 -7.998 -0.512 1.00 0.00 O ATOM 153 CB LYS A 14 -1.490 -9.794 2.290 1.00 0.00 C ATOM 154 CG LYS A 14 -0.409 -10.877 2.258 1.00 0.00 C ATOM 155 CD LYS A 14 -1.003 -12.233 1.871 1.00 0.00 C ATOM 156 CE LYS A 14 -0.094 -13.378 2.321 1.00 0.00 C ATOM 157 NZ LYS A 14 -0.835 -14.659 2.321 1.00 0.00 N ATOM 0 H LYS A 14 -1.119 -7.891 3.846 1.00 0.00 H new ATOM 0 HA LYS A 14 0.101 -8.639 1.534 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.889 -9.703 3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.319 -10.084 1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.368 -10.600 1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.067 -10.950 3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.988 -12.346 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.143 -12.278 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.767 -13.449 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.291 -13.174 3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.203 -15.426 2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.643 -14.593 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.181 -14.860 1.361 1.00 0.00 H new ATOM 171 N ALA A 15 -2.775 -7.220 0.885 1.00 0.00 N ATOM 172 CA ALA A 15 -3.562 -6.614 -0.175 1.00 0.00 C ATOM 173 C ALA A 15 -2.666 -5.694 -1.007 1.00 0.00 C ATOM 174 O ALA A 15 -2.548 -5.866 -2.219 1.00 0.00 O ATOM 175 CB ALA A 15 -4.754 -5.873 0.434 1.00 0.00 C ATOM 0 H ALA A 15 -3.163 -7.108 1.822 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.960 -7.378 -0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.345 -5.418 -0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.374 -6.576 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.394 -5.096 1.108 1.00 0.00 H new ATOM 181 N ILE A 16 -2.058 -4.736 -0.322 1.00 0.00 N ATOM 182 CA ILE A 16 -1.177 -3.788 -0.983 1.00 0.00 C ATOM 183 C ILE A 16 -0.025 -4.546 -1.646 1.00 0.00 C ATOM 184 O ILE A 16 0.238 -4.367 -2.834 1.00 0.00 O ATOM 185 CB ILE A 16 -0.718 -2.709 0.000 1.00 0.00 C ATOM 186 CG1 ILE A 16 -1.915 -1.967 0.599 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.277 -1.753 -0.661 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.525 -1.253 1.894 1.00 0.00 C ATOM 0 H ILE A 16 -2.158 -4.596 0.683 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.709 -3.260 -1.774 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.197 -3.197 0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.295 -1.241 -0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.722 -2.672 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.587 -0.996 0.059 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.150 -2.312 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.196 -1.269 -1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.394 -0.734 2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.169 -1.984 2.620 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.734 -0.532 1.688 1.00 0.00 H new ATOM 200 N GLN A 17 0.631 -5.376 -0.849 1.00 0.00 N ATOM 201 CA GLN A 17 1.748 -6.162 -1.345 1.00 0.00 C ATOM 202 C GLN A 17 1.420 -6.744 -2.721 1.00 0.00 C ATOM 203 O GLN A 17 2.186 -6.577 -3.669 1.00 0.00 O ATOM 204 CB GLN A 17 2.121 -7.269 -0.356 1.00 0.00 C ATOM 205 CG GLN A 17 3.524 -7.046 0.213 1.00 0.00 C ATOM 206 CD GLN A 17 4.551 -7.929 -0.499 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.952 -8.974 -0.014 1.00 0.00 O ATOM 208 NE2 GLN A 17 4.952 -7.452 -1.674 1.00 0.00 N ATOM 0 H GLN A 17 0.411 -5.521 0.136 1.00 0.00 H new ATOM 0 HA GLN A 17 2.611 -5.505 -1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.395 -7.295 0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.077 -8.237 -0.855 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.802 -5.998 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.527 -7.267 1.280 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.576 -6.570 -2.022 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.636 -7.968 -2.227 1.00 0.00 H new ATOM 217 N ASP A 18 0.279 -7.416 -2.787 1.00 0.00 N ATOM 218 CA ASP A 18 -0.160 -8.023 -4.031 1.00 0.00 C ATOM 219 C ASP A 18 -0.131 -6.974 -5.145 1.00 0.00 C ATOM 220 O ASP A 18 0.352 -7.243 -6.244 1.00 0.00 O ATOM 221 CB ASP A 18 -1.593 -8.546 -3.913 1.00 0.00 C ATOM 222 CG ASP A 18 -2.191 -9.095 -5.210 1.00 0.00 C ATOM 223 OD1 ASP A 18 -1.388 -9.413 -6.115 1.00 0.00 O ATOM 224 OD2 ASP A 18 -3.436 -9.183 -5.268 1.00 0.00 O ATOM 0 H ASP A 18 -0.354 -7.553 -1.999 1.00 0.00 H new ATOM 0 HA ASP A 18 0.510 -8.853 -4.255 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.615 -9.333 -3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.229 -7.739 -3.551 1.00 0.00 H new ATOM 229 N MET A 19 -0.652 -5.800 -4.821 1.00 0.00 N ATOM 230 CA MET A 19 -0.692 -4.709 -5.780 1.00 0.00 C ATOM 231 C MET A 19 0.718 -4.208 -6.099 1.00 0.00 C ATOM 232 O MET A 19 1.015 -3.865 -7.242 1.00 0.00 O ATOM 233 CB MET A 19 -1.526 -3.559 -5.212 1.00 0.00 C ATOM 234 CG MET A 19 -3.022 -3.861 -5.321 1.00 0.00 C ATOM 235 SD MET A 19 -3.719 -2.996 -6.718 1.00 0.00 S ATOM 236 CE MET A 19 -3.660 -1.320 -6.106 1.00 0.00 C ATOM 0 H MET A 19 -1.050 -5.580 -3.908 1.00 0.00 H new ATOM 0 HA MET A 19 -1.144 -5.077 -6.701 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.260 -3.393 -4.168 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.297 -2.639 -5.749 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.178 -4.934 -5.433 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.530 -3.559 -4.405 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.651 -0.872 -6.175 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.335 -1.324 -5.066 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.957 -0.739 -6.703 1.00 0.00 H new ATOM 246 N PHE A 20 1.550 -4.182 -5.068 1.00 0.00 N ATOM 247 CA PHE A 20 2.921 -3.729 -5.223 1.00 0.00 C ATOM 248 C PHE A 20 3.906 -4.757 -4.663 1.00 0.00 C ATOM 249 O PHE A 20 4.464 -4.564 -3.584 1.00 0.00 O ATOM 250 CB PHE A 20 3.055 -2.427 -4.430 1.00 0.00 C ATOM 251 CG PHE A 20 2.024 -1.361 -4.806 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.917 -0.943 -6.096 1.00 0.00 C ATOM 253 CD2 PHE A 20 1.215 -0.831 -3.850 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.961 0.047 -6.444 1.00 0.00 C ATOM 255 CE2 PHE A 20 0.258 0.159 -4.199 1.00 0.00 C ATOM 256 CZ PHE A 20 0.151 0.577 -5.489 1.00 0.00 C ATOM 0 H PHE A 20 1.300 -4.468 -4.121 1.00 0.00 H new ATOM 0 HA PHE A 20 3.148 -3.587 -6.280 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.961 -2.650 -3.367 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.055 -2.021 -4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.559 -1.364 -6.855 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.300 -1.163 -2.826 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.877 0.380 -7.468 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.385 0.580 -3.440 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.577 1.329 -5.755 1.00 0.00 H new ATOM 266 N PRO A 21 4.094 -5.856 -5.441 1.00 0.00 N ATOM 267 CA PRO A 21 5.001 -6.916 -5.033 1.00 0.00 C ATOM 268 C PRO A 21 6.459 -6.491 -5.221 1.00 0.00 C ATOM 269 O PRO A 21 7.339 -6.940 -4.488 1.00 0.00 O ATOM 270 CB PRO A 21 4.617 -8.113 -5.887 1.00 0.00 C ATOM 271 CG PRO A 21 3.828 -7.553 -7.060 1.00 0.00 C ATOM 272 CD PRO A 21 3.450 -6.119 -6.725 1.00 0.00 C ATOM 0 HA PRO A 21 4.917 -7.157 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.503 -8.647 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.018 -8.823 -5.317 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.424 -7.588 -7.972 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.935 -8.151 -7.240 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.799 -5.428 -7.492 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.369 -6.000 -6.657 1.00 0.00 H new ATOM 280 N ASN A 22 6.670 -5.630 -6.206 1.00 0.00 N ATOM 281 CA ASN A 22 8.006 -5.140 -6.498 1.00 0.00 C ATOM 282 C ASN A 22 8.470 -4.228 -5.361 1.00 0.00 C ATOM 283 O ASN A 22 9.644 -4.237 -4.994 1.00 0.00 O ATOM 284 CB ASN A 22 8.022 -4.325 -7.793 1.00 0.00 C ATOM 285 CG ASN A 22 6.856 -3.335 -7.833 1.00 0.00 C ATOM 286 OD1 ASN A 22 6.950 -2.207 -7.378 1.00 0.00 O ATOM 287 ND2 ASN A 22 5.755 -3.818 -8.402 1.00 0.00 N ATOM 0 H ASN A 22 5.938 -5.259 -6.812 1.00 0.00 H new ATOM 0 HA ASN A 22 8.665 -6.001 -6.605 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.965 -3.785 -7.875 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.963 -4.996 -8.650 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.922 -3.234 -8.478 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.744 -4.772 -8.763 1.00 0.00 H new ATOM 294 N MET A 23 7.525 -3.464 -4.834 1.00 0.00 N ATOM 295 CA MET A 23 7.823 -2.548 -3.746 1.00 0.00 C ATOM 296 C MET A 23 8.395 -3.297 -2.540 1.00 0.00 C ATOM 297 O MET A 23 8.428 -4.527 -2.527 1.00 0.00 O ATOM 298 CB MET A 23 6.546 -1.814 -3.332 1.00 0.00 C ATOM 299 CG MET A 23 6.159 -0.759 -4.369 1.00 0.00 C ATOM 300 SD MET A 23 7.320 0.597 -4.323 1.00 0.00 S ATOM 301 CE MET A 23 6.682 1.504 -2.925 1.00 0.00 C ATOM 0 H MET A 23 6.552 -3.460 -5.140 1.00 0.00 H new ATOM 0 HA MET A 23 8.568 -1.832 -4.093 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.732 -2.530 -3.215 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.694 -1.339 -2.362 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.145 -1.203 -5.364 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.152 -0.393 -4.169 1.00 0.00 H new ATOM 0 HE1 MET A 23 7.191 2.465 -2.852 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.612 1.669 -3.056 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.852 0.933 -2.012 1.00 0.00 H new ATOM 311 N ASP A 24 8.832 -2.525 -1.557 1.00 0.00 N ATOM 312 CA ASP A 24 9.401 -3.100 -0.350 1.00 0.00 C ATOM 313 C ASP A 24 8.335 -3.130 0.747 1.00 0.00 C ATOM 314 O ASP A 24 7.662 -2.130 0.991 1.00 0.00 O ATOM 315 CB ASP A 24 10.577 -2.263 0.157 1.00 0.00 C ATOM 316 CG ASP A 24 11.727 -2.092 -0.838 1.00 0.00 C ATOM 317 OD1 ASP A 24 11.443 -2.181 -2.053 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.862 -1.878 -0.363 1.00 0.00 O ATOM 0 H ASP A 24 8.804 -1.505 -1.571 1.00 0.00 H new ATOM 0 HA ASP A 24 9.749 -4.105 -0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.208 -1.276 0.435 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.967 -2.724 1.064 1.00 0.00 H new ATOM 323 N GLN A 25 8.215 -4.289 1.379 1.00 0.00 N ATOM 324 CA GLN A 25 7.242 -4.463 2.444 1.00 0.00 C ATOM 325 C GLN A 25 7.472 -3.428 3.547 1.00 0.00 C ATOM 326 O GLN A 25 6.536 -2.756 3.979 1.00 0.00 O ATOM 327 CB GLN A 25 7.294 -5.884 3.007 1.00 0.00 C ATOM 328 CG GLN A 25 6.677 -6.884 2.027 1.00 0.00 C ATOM 329 CD GLN A 25 7.523 -8.156 1.935 1.00 0.00 C ATOM 330 OE1 GLN A 25 7.601 -8.949 2.859 1.00 0.00 O ATOM 331 NE2 GLN A 25 8.152 -8.304 0.773 1.00 0.00 N ATOM 0 H GLN A 25 8.775 -5.116 1.174 1.00 0.00 H new ATOM 0 HA GLN A 25 6.246 -4.308 2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.328 -6.161 3.212 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.760 -5.923 3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.667 -7.137 2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.592 -6.427 1.041 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.043 -7.602 0.041 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.743 -9.120 0.613 1.00 0.00 H new ATOM 340 N GLU A 26 8.724 -3.331 3.972 1.00 0.00 N ATOM 341 CA GLU A 26 9.088 -2.389 5.017 1.00 0.00 C ATOM 342 C GLU A 26 8.526 -1.002 4.701 1.00 0.00 C ATOM 343 O GLU A 26 8.217 -0.232 5.609 1.00 0.00 O ATOM 344 CB GLU A 26 10.606 -2.336 5.202 1.00 0.00 C ATOM 345 CG GLU A 26 11.139 -3.664 5.745 1.00 0.00 C ATOM 346 CD GLU A 26 12.130 -3.431 6.887 1.00 0.00 C ATOM 347 OE1 GLU A 26 11.933 -2.434 7.615 1.00 0.00 O ATOM 348 OE2 GLU A 26 13.063 -4.255 7.006 1.00 0.00 O ATOM 0 H GLU A 26 9.498 -3.889 3.612 1.00 0.00 H new ATOM 0 HA GLU A 26 8.652 -2.731 5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.084 -2.110 4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.864 -1.529 5.887 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.309 -4.276 6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.626 -4.219 4.944 1.00 0.00 H new ATOM 355 N VAL A 27 8.410 -0.725 3.410 1.00 0.00 N ATOM 356 CA VAL A 27 7.890 0.556 2.963 1.00 0.00 C ATOM 357 C VAL A 27 6.365 0.552 3.081 1.00 0.00 C ATOM 358 O VAL A 27 5.785 1.431 3.715 1.00 0.00 O ATOM 359 CB VAL A 27 8.380 0.853 1.544 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.748 2.138 1.004 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.907 0.931 1.496 1.00 0.00 C ATOM 0 H VAL A 27 8.667 -1.366 2.660 1.00 0.00 H new ATOM 0 HA VAL A 27 8.262 1.361 3.596 1.00 0.00 H new ATOM 0 HB VAL A 27 8.067 0.030 0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.113 2.326 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.664 2.030 0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.017 2.975 1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.229 1.143 0.476 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.252 1.726 2.158 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.330 -0.020 1.820 1.00 0.00 H new ATOM 371 N ILE A 28 5.758 -0.449 2.459 1.00 0.00 N ATOM 372 CA ILE A 28 4.311 -0.580 2.486 1.00 0.00 C ATOM 373 C ILE A 28 3.808 -0.331 3.909 1.00 0.00 C ATOM 374 O ILE A 28 2.880 0.450 4.116 1.00 0.00 O ATOM 375 CB ILE A 28 3.885 -1.931 1.910 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.041 -1.952 0.388 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.462 -2.288 2.345 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.357 -3.364 -0.111 1.00 0.00 C ATOM 0 H ILE A 28 6.242 -1.177 1.933 1.00 0.00 H new ATOM 0 HA ILE A 28 3.848 0.172 1.848 1.00 0.00 H new ATOM 0 HB ILE A 28 4.547 -2.698 2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.124 -1.594 -0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.838 -1.270 0.091 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.184 -3.253 1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.417 -2.342 3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.771 -1.523 1.991 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.463 -3.351 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.287 -3.710 0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.546 -4.038 0.167 1.00 0.00 H new ATOM 390 N ARG A 29 4.441 -1.011 4.854 1.00 0.00 N ATOM 391 CA ARG A 29 4.068 -0.874 6.252 1.00 0.00 C ATOM 392 C ARG A 29 4.234 0.578 6.705 1.00 0.00 C ATOM 393 O ARG A 29 3.330 1.149 7.314 1.00 0.00 O ATOM 394 CB ARG A 29 4.923 -1.779 7.141 1.00 0.00 C ATOM 395 CG ARG A 29 4.932 -3.215 6.614 1.00 0.00 C ATOM 396 CD ARG A 29 4.964 -4.222 7.766 1.00 0.00 C ATOM 397 NE ARG A 29 4.923 -5.602 7.233 1.00 0.00 N ATOM 398 CZ ARG A 29 5.990 -6.254 6.751 1.00 0.00 C ATOM 399 NH1 ARG A 29 7.189 -5.655 6.733 1.00 0.00 N ATOM 400 NH2 ARG A 29 5.859 -7.504 6.288 1.00 0.00 N ATOM 0 H ARG A 29 5.210 -1.658 4.679 1.00 0.00 H new ATOM 0 HA ARG A 29 3.024 -1.171 6.348 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.943 -1.396 7.182 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.536 -1.764 8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.047 -3.387 6.001 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.799 -3.365 5.971 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.867 -4.079 8.360 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.116 -4.054 8.430 1.00 0.00 H new ATOM 0 HE ARG A 29 4.026 -6.088 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.289 -4.703 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.001 -6.151 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.947 -7.960 6.302 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.671 -8.000 5.921 1.00 0.00 H new ATOM 414 N SER A 30 5.395 1.134 6.391 1.00 0.00 N ATOM 415 CA SER A 30 5.690 2.509 6.758 1.00 0.00 C ATOM 416 C SER A 30 4.548 3.426 6.316 1.00 0.00 C ATOM 417 O SER A 30 4.344 4.492 6.894 1.00 0.00 O ATOM 418 CB SER A 30 7.012 2.972 6.142 1.00 0.00 C ATOM 419 OG SER A 30 8.137 2.379 6.785 1.00 0.00 O ATOM 0 H SER A 30 6.143 0.657 5.887 1.00 0.00 H new ATOM 0 HA SER A 30 5.788 2.560 7.842 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.026 2.720 5.082 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.084 4.057 6.213 1.00 0.00 H new ATOM 0 HG SER A 30 8.259 1.465 6.453 1.00 0.00 H new ATOM 425 N VAL A 31 3.834 2.977 5.294 1.00 0.00 N ATOM 426 CA VAL A 31 2.718 3.745 4.767 1.00 0.00 C ATOM 427 C VAL A 31 1.438 3.345 5.504 1.00 0.00 C ATOM 428 O VAL A 31 0.711 4.203 6.003 1.00 0.00 O ATOM 429 CB VAL A 31 2.621 3.554 3.252 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.473 4.381 2.669 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.946 3.897 2.570 1.00 0.00 C ATOM 0 H VAL A 31 4.006 2.092 4.817 1.00 0.00 H new ATOM 0 HA VAL A 31 2.872 4.811 4.937 1.00 0.00 H new ATOM 0 HB VAL A 31 2.409 2.502 3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.425 4.228 1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.532 4.068 3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.643 5.437 2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.849 3.753 1.494 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.202 4.936 2.775 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.732 3.247 2.954 1.00 0.00 H new ATOM 441 N LEU A 32 1.201 2.043 5.548 1.00 0.00 N ATOM 442 CA LEU A 32 0.021 1.519 6.215 1.00 0.00 C ATOM 443 C LEU A 32 0.007 1.999 7.668 1.00 0.00 C ATOM 444 O LEU A 32 -1.044 2.359 8.197 1.00 0.00 O ATOM 445 CB LEU A 32 -0.047 -0.002 6.069 1.00 0.00 C ATOM 446 CG LEU A 32 -1.055 -0.719 6.970 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.467 -0.634 6.388 1.00 0.00 C ATOM 448 CD2 LEU A 32 -0.628 -2.165 7.230 1.00 0.00 C ATOM 0 H LEU A 32 1.806 1.335 5.133 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.884 1.901 5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.286 -0.237 5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.944 -0.411 6.269 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.073 -0.211 7.934 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.164 -1.151 7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.761 0.412 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.484 -1.102 5.404 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.362 -2.651 7.873 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.563 -2.701 6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.346 -2.174 7.720 1.00 0.00 H new ATOM 460 N GLU A 33 1.185 1.988 8.273 1.00 0.00 N ATOM 461 CA GLU A 33 1.322 2.417 9.654 1.00 0.00 C ATOM 462 C GLU A 33 1.207 3.940 9.751 1.00 0.00 C ATOM 463 O GLU A 33 0.731 4.467 10.755 1.00 0.00 O ATOM 464 CB GLU A 33 2.643 1.928 10.252 1.00 0.00 C ATOM 465 CG GLU A 33 2.418 0.721 11.165 1.00 0.00 C ATOM 466 CD GLU A 33 2.488 1.126 12.638 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.741 2.058 13.007 1.00 0.00 O ATOM 468 OE2 GLU A 33 3.288 0.496 13.363 1.00 0.00 O ATOM 0 H GLU A 33 2.054 1.688 7.832 1.00 0.00 H new ATOM 0 HA GLU A 33 0.512 1.973 10.233 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.332 1.659 9.451 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.111 2.734 10.817 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.446 0.276 10.952 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.169 -0.041 10.958 1.00 0.00 H new ATOM 475 N ALA A 34 1.650 4.603 8.693 1.00 0.00 N ATOM 476 CA ALA A 34 1.602 6.054 8.646 1.00 0.00 C ATOM 477 C ALA A 34 0.221 6.500 8.161 1.00 0.00 C ATOM 478 O ALA A 34 -0.105 7.685 8.210 1.00 0.00 O ATOM 479 CB ALA A 34 2.730 6.574 7.751 1.00 0.00 C ATOM 0 H ALA A 34 2.044 4.162 7.862 1.00 0.00 H new ATOM 0 HA ALA A 34 1.754 6.475 9.640 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.694 7.663 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.691 6.256 8.155 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.609 6.174 6.744 1.00 0.00 H new ATOM 485 N GLN A 35 -0.553 5.526 7.705 1.00 0.00 N ATOM 486 CA GLN A 35 -1.891 5.803 7.211 1.00 0.00 C ATOM 487 C GLN A 35 -2.938 5.220 8.162 1.00 0.00 C ATOM 488 O GLN A 35 -3.902 4.595 7.722 1.00 0.00 O ATOM 489 CB GLN A 35 -2.076 5.260 5.793 1.00 0.00 C ATOM 490 CG GLN A 35 -1.177 6.001 4.801 1.00 0.00 C ATOM 491 CD GLN A 35 -1.699 7.415 4.537 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.881 7.640 4.336 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.755 8.351 4.549 1.00 0.00 N ATOM 0 H GLN A 35 -0.279 4.544 7.667 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.026 6.884 7.171 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.844 4.195 5.774 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.119 5.364 5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.161 6.052 5.193 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.129 5.446 3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.216 8.093 4.724 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.002 9.327 4.383 1.00 0.00 H new ATOM 502 N ARG A 36 -2.714 5.444 9.449 1.00 0.00 N ATOM 503 CA ARG A 36 -3.626 4.949 10.465 1.00 0.00 C ATOM 504 C ARG A 36 -4.111 3.544 10.104 1.00 0.00 C ATOM 505 O ARG A 36 -5.238 3.170 10.427 1.00 0.00 O ATOM 506 CB ARG A 36 -4.835 5.875 10.619 1.00 0.00 C ATOM 507 CG ARG A 36 -4.492 7.083 11.494 1.00 0.00 C ATOM 508 CD ARG A 36 -5.099 6.937 12.891 1.00 0.00 C ATOM 509 NE ARG A 36 -5.031 8.230 13.608 1.00 0.00 N ATOM 510 CZ ARG A 36 -5.230 8.369 14.926 1.00 0.00 C ATOM 511 NH1 ARG A 36 -5.509 7.296 15.678 1.00 0.00 N ATOM 512 NH2 ARG A 36 -5.149 9.581 15.492 1.00 0.00 N ATOM 0 H ARG A 36 -1.913 5.962 9.811 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.084 4.918 11.410 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.165 6.214 9.637 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.665 5.325 11.062 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.410 7.184 11.573 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.864 7.994 11.025 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.135 6.608 12.814 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.563 6.172 13.452 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.820 9.067 13.065 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.570 6.373 15.247 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.660 7.402 16.681 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.936 10.398 14.920 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.301 9.687 16.495 1.00 0.00 H new ATOM 526 N GLY A 37 -3.237 2.804 9.437 1.00 0.00 N ATOM 527 CA GLY A 37 -3.563 1.448 9.028 1.00 0.00 C ATOM 528 C GLY A 37 -4.635 1.447 7.937 1.00 0.00 C ATOM 529 O GLY A 37 -5.618 0.712 8.028 1.00 0.00 O ATOM 0 H GLY A 37 -2.304 3.118 9.170 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.666 0.949 8.662 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.915 0.879 9.889 1.00 0.00 H new ATOM 533 N ASN A 38 -4.411 2.278 6.930 1.00 0.00 N ATOM 534 CA ASN A 38 -5.346 2.382 5.823 1.00 0.00 C ATOM 535 C ASN A 38 -4.772 1.653 4.607 1.00 0.00 C ATOM 536 O ASN A 38 -3.557 1.604 4.424 1.00 0.00 O ATOM 537 CB ASN A 38 -5.577 3.844 5.433 1.00 0.00 C ATOM 538 CG ASN A 38 -6.891 4.005 4.666 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.011 3.646 3.506 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.866 4.565 5.376 1.00 0.00 N ATOM 0 H ASN A 38 -3.595 2.886 6.858 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.291 1.939 6.136 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.596 4.465 6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.748 4.196 4.819 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.782 4.717 4.953 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.698 4.842 6.343 1.00 0.00 H new ATOM 547 N LYS A 39 -5.674 1.105 3.806 1.00 0.00 N ATOM 548 CA LYS A 39 -5.273 0.380 2.612 1.00 0.00 C ATOM 549 C LYS A 39 -5.268 1.337 1.418 1.00 0.00 C ATOM 550 O LYS A 39 -4.249 1.491 0.745 1.00 0.00 O ATOM 551 CB LYS A 39 -6.158 -0.851 2.409 1.00 0.00 C ATOM 552 CG LYS A 39 -5.621 -1.733 1.281 1.00 0.00 C ATOM 553 CD LYS A 39 -6.663 -2.767 0.849 1.00 0.00 C ATOM 554 CE LYS A 39 -7.162 -2.483 -0.569 1.00 0.00 C ATOM 555 NZ LYS A 39 -6.768 -3.576 -1.486 1.00 0.00 N ATOM 0 H LYS A 39 -6.681 1.148 3.960 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.258 -0.001 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.205 -1.426 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.176 -0.537 2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.345 -1.112 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.715 -2.241 1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.229 -3.766 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.503 -2.754 1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.247 -2.377 -0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.751 -1.538 -0.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.129 -3.376 -2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.731 -3.647 -1.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.167 -4.475 -1.147 1.00 0.00 H new ATOM 569 N ASP A 40 -6.417 1.955 1.190 1.00 0.00 N ATOM 570 CA ASP A 40 -6.558 2.893 0.089 1.00 0.00 C ATOM 571 C ASP A 40 -5.547 4.028 0.259 1.00 0.00 C ATOM 572 O ASP A 40 -4.772 4.316 -0.652 1.00 0.00 O ATOM 573 CB ASP A 40 -7.959 3.507 0.064 1.00 0.00 C ATOM 574 CG ASP A 40 -9.000 2.710 -0.724 1.00 0.00 C ATOM 575 OD1 ASP A 40 -9.269 1.562 -0.309 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.505 3.267 -1.722 1.00 0.00 O ATOM 0 H ASP A 40 -7.260 1.825 1.749 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.386 2.350 -0.840 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.309 3.618 1.090 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.893 4.509 -0.360 1.00 0.00 H new ATOM 581 N ALA A 41 -5.587 4.643 1.433 1.00 0.00 N ATOM 582 CA ALA A 41 -4.684 5.740 1.734 1.00 0.00 C ATOM 583 C ALA A 41 -3.242 5.292 1.486 1.00 0.00 C ATOM 584 O ALA A 41 -2.465 6.008 0.857 1.00 0.00 O ATOM 585 CB ALA A 41 -4.909 6.207 3.173 1.00 0.00 C ATOM 0 H ALA A 41 -6.231 4.402 2.186 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.882 6.589 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.231 7.030 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.939 6.543 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.717 5.381 3.858 1.00 0.00 H new ATOM 591 N ALA A 42 -2.929 4.108 1.992 1.00 0.00 N ATOM 592 CA ALA A 42 -1.594 3.556 1.834 1.00 0.00 C ATOM 593 C ALA A 42 -1.280 3.413 0.343 1.00 0.00 C ATOM 594 O ALA A 42 -0.194 3.776 -0.104 1.00 0.00 O ATOM 595 CB ALA A 42 -1.502 2.223 2.579 1.00 0.00 C ATOM 0 H ALA A 42 -3.577 3.516 2.512 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.848 4.224 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.501 1.808 2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.706 2.383 3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.234 1.526 2.170 1.00 0.00 H new ATOM 601 N ILE A 43 -2.252 2.882 -0.385 1.00 0.00 N ATOM 602 CA ILE A 43 -2.092 2.687 -1.816 1.00 0.00 C ATOM 603 C ILE A 43 -1.848 4.040 -2.488 1.00 0.00 C ATOM 604 O ILE A 43 -0.807 4.250 -3.107 1.00 0.00 O ATOM 605 CB ILE A 43 -3.288 1.923 -2.389 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.265 0.458 -1.948 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.350 2.063 -3.912 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.544 -0.264 -2.377 1.00 0.00 C ATOM 0 H ILE A 43 -3.152 2.581 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.219 2.068 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.200 2.365 -1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.398 -0.042 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.158 0.402 -0.865 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.209 1.511 -4.293 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.449 3.116 -4.177 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.437 1.662 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.502 -1.303 -2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.407 0.224 -1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.636 -0.227 -3.463 1.00 0.00 H new ATOM 620 N ASN A 44 -2.826 4.922 -2.341 1.00 0.00 N ATOM 621 CA ASN A 44 -2.730 6.249 -2.926 1.00 0.00 C ATOM 622 C ASN A 44 -1.304 6.775 -2.755 1.00 0.00 C ATOM 623 O ASN A 44 -0.721 7.315 -3.694 1.00 0.00 O ATOM 624 CB ASN A 44 -3.681 7.226 -2.231 1.00 0.00 C ATOM 625 CG ASN A 44 -3.715 8.570 -2.962 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.530 8.658 -4.164 1.00 0.00 O ATOM 627 ND2 ASN A 44 -3.960 9.610 -2.169 1.00 0.00 N ATOM 0 H ASN A 44 -3.688 4.744 -1.826 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.997 6.174 -3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.684 6.801 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.363 7.377 -1.199 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.002 10.551 -2.560 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.106 9.466 -1.170 1.00 0.00 H new ATOM 634 N SER A 45 -0.783 6.599 -1.550 1.00 0.00 N ATOM 635 CA SER A 45 0.565 7.049 -1.244 1.00 0.00 C ATOM 636 C SER A 45 1.577 6.299 -2.111 1.00 0.00 C ATOM 637 O SER A 45 2.243 6.898 -2.954 1.00 0.00 O ATOM 638 CB SER A 45 0.888 6.853 0.239 1.00 0.00 C ATOM 639 OG SER A 45 1.392 8.043 0.838 1.00 0.00 O ATOM 0 H SER A 45 -1.270 6.151 -0.774 1.00 0.00 H new ATOM 0 HA SER A 45 0.628 8.115 -1.464 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.011 6.534 0.767 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.621 6.054 0.348 1.00 0.00 H new ATOM 0 HG SER A 45 1.584 7.877 1.784 1.00 0.00 H new ATOM 645 N LEU A 46 1.661 4.998 -1.875 1.00 0.00 N ATOM 646 CA LEU A 46 2.581 4.159 -2.624 1.00 0.00 C ATOM 647 C LEU A 46 2.425 4.447 -4.119 1.00 0.00 C ATOM 648 O LEU A 46 3.392 4.366 -4.875 1.00 0.00 O ATOM 649 CB LEU A 46 2.383 2.687 -2.258 1.00 0.00 C ATOM 650 CG LEU A 46 2.673 2.312 -0.804 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.644 1.309 -0.280 1.00 0.00 C ATOM 652 CD2 LEU A 46 4.106 1.799 -0.645 1.00 0.00 C ATOM 0 H LEU A 46 1.107 4.504 -1.175 1.00 0.00 H new ATOM 0 HA LEU A 46 3.612 4.394 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.353 2.412 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.023 2.084 -2.902 1.00 0.00 H new ATOM 0 HG LEU A 46 2.584 3.212 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.874 1.060 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.648 1.748 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.676 0.404 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.286 1.539 0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.248 0.916 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.807 2.576 -0.952 1.00 0.00 H new ATOM 664 N LEU A 47 1.200 4.779 -4.500 1.00 0.00 N ATOM 665 CA LEU A 47 0.906 5.080 -5.891 1.00 0.00 C ATOM 666 C LEU A 47 1.757 6.268 -6.343 1.00 0.00 C ATOM 667 O LEU A 47 2.483 6.175 -7.332 1.00 0.00 O ATOM 668 CB LEU A 47 -0.597 5.291 -6.087 1.00 0.00 C ATOM 669 CG LEU A 47 -1.311 4.261 -6.964 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.731 4.718 -7.302 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.494 3.950 -8.220 1.00 0.00 C ATOM 0 H LEU A 47 0.400 4.846 -3.870 1.00 0.00 H new ATOM 0 HA LEU A 47 1.173 4.236 -6.527 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.074 5.297 -5.107 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.751 6.278 -6.522 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.398 3.333 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.216 3.967 -7.926 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.300 4.847 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.690 5.665 -7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.024 3.215 -8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.353 4.863 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.478 3.550 -7.932 1.00 0.00 H new ATOM 683 N GLN A 48 1.641 7.357 -5.597 1.00 0.00 N ATOM 684 CA GLN A 48 2.391 8.561 -5.909 1.00 0.00 C ATOM 685 C GLN A 48 3.892 8.304 -5.762 1.00 0.00 C ATOM 686 O GLN A 48 4.632 8.343 -6.744 1.00 0.00 O ATOM 687 CB GLN A 48 1.946 9.728 -5.026 1.00 0.00 C ATOM 688 CG GLN A 48 1.227 10.798 -5.851 1.00 0.00 C ATOM 689 CD GLN A 48 1.334 12.170 -5.183 1.00 0.00 C ATOM 690 OE1 GLN A 48 0.713 12.445 -4.170 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.154 13.012 -5.806 1.00 0.00 N ATOM 0 H GLN A 48 1.039 7.430 -4.777 1.00 0.00 H new ATOM 0 HA GLN A 48 2.188 8.834 -6.945 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.283 9.363 -4.241 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.813 10.166 -4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.658 10.842 -6.851 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.178 10.528 -5.968 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.643 12.716 -6.651 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.294 13.953 -5.439 1.00 0.00 H new