USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 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= -0.0413 X(o=-0.041,f=-0.2) USER MOD Single : A 19 MET CE :methyl 147:sc= -0.019 (180deg=-1.93) USER MOD Single : A 22 ASN : amide:sc= -0.258 K(o=-0.26,f=-4.5!) USER MOD Single : A 23 MET CE :methyl -107:sc= -4.85! (180deg=-11.6!) USER MOD Single : A 25 GLN : amide:sc= -0.313 K(o=-0.31,f=-3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -2.12! C(o=-2.1!,f=-5.3!) USER MOD Single : A 38 ASN : amide:sc= 0.058 K(o=0.058,f=-1.8) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -1.39 K(o=-1.4,f=-2.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.165 K(o=-0.17,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.869 -3.977 9.637 1.00 0.00 N ATOM 78 CA SER A 9 -3.579 -5.233 9.465 1.00 0.00 C ATOM 79 C SER A 9 -2.896 -6.077 8.387 1.00 0.00 C ATOM 80 O SER A 9 -2.614 -5.586 7.295 1.00 0.00 O ATOM 81 CB SER A 9 -5.045 -4.992 9.100 1.00 0.00 C ATOM 82 OG SER A 9 -5.934 -5.594 10.036 1.00 0.00 O ATOM 0 HA SER A 9 -3.552 -5.773 10.412 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.236 -3.920 9.056 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.241 -5.391 8.105 1.00 0.00 H new ATOM 0 HG SER A 9 -6.860 -5.416 9.769 1.00 0.00 H new ATOM 88 N GLU A 10 -2.649 -7.332 8.731 1.00 0.00 N ATOM 89 CA GLU A 10 -2.004 -8.249 7.806 1.00 0.00 C ATOM 90 C GLU A 10 -2.908 -8.509 6.600 1.00 0.00 C ATOM 91 O GLU A 10 -2.433 -8.908 5.538 1.00 0.00 O ATOM 92 CB GLU A 10 -1.629 -9.558 8.503 1.00 0.00 C ATOM 93 CG GLU A 10 -0.192 -9.965 8.171 1.00 0.00 C ATOM 94 CD GLU A 10 0.649 -10.093 9.443 1.00 0.00 C ATOM 95 OE1 GLU A 10 0.454 -11.103 10.153 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.469 -9.179 9.676 1.00 0.00 O ATOM 0 H GLU A 10 -2.884 -7.736 9.638 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.082 -7.788 7.452 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.738 -9.444 9.581 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.315 -10.347 8.195 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.194 -10.914 7.635 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.255 -9.225 7.508 1.00 0.00 H new ATOM 103 N GLU A 11 -4.196 -8.273 6.804 1.00 0.00 N ATOM 104 CA GLU A 11 -5.171 -8.477 5.746 1.00 0.00 C ATOM 105 C GLU A 11 -4.943 -7.475 4.613 1.00 0.00 C ATOM 106 O GLU A 11 -4.547 -7.857 3.512 1.00 0.00 O ATOM 107 CB GLU A 11 -6.598 -8.376 6.289 1.00 0.00 C ATOM 108 CG GLU A 11 -7.353 -9.692 6.095 1.00 0.00 C ATOM 109 CD GLU A 11 -8.785 -9.437 5.617 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.967 -9.369 4.383 1.00 0.00 O ATOM 111 OE2 GLU A 11 -9.664 -9.318 6.498 1.00 0.00 O ATOM 0 H GLU A 11 -4.587 -7.942 7.686 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.040 -9.483 5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.571 -8.121 7.348 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.128 -7.570 5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.828 -10.313 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.372 -10.246 7.033 1.00 0.00 H new ATOM 118 N ASP A 12 -5.201 -6.213 4.921 1.00 0.00 N ATOM 119 CA ASP A 12 -5.028 -5.153 3.942 1.00 0.00 C ATOM 120 C ASP A 12 -3.582 -5.156 3.443 1.00 0.00 C ATOM 121 O ASP A 12 -3.329 -4.933 2.260 1.00 0.00 O ATOM 122 CB ASP A 12 -5.313 -3.782 4.559 1.00 0.00 C ATOM 123 CG ASP A 12 -6.729 -3.250 4.328 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.457 -3.898 3.545 1.00 0.00 O ATOM 125 OD2 ASP A 12 -7.050 -2.209 4.940 1.00 0.00 O ATOM 0 H ASP A 12 -5.529 -5.900 5.835 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.726 -5.332 3.124 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.133 -3.839 5.633 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.601 -3.063 4.154 1.00 0.00 H new ATOM 130 N LEU A 13 -2.670 -5.411 4.370 1.00 0.00 N ATOM 131 CA LEU A 13 -1.256 -5.446 4.040 1.00 0.00 C ATOM 132 C LEU A 13 -1.063 -6.205 2.725 1.00 0.00 C ATOM 133 O LEU A 13 -0.745 -5.606 1.699 1.00 0.00 O ATOM 134 CB LEU A 13 -0.447 -6.019 5.205 1.00 0.00 C ATOM 135 CG LEU A 13 0.448 -5.028 5.951 1.00 0.00 C ATOM 136 CD1 LEU A 13 0.184 -5.077 7.457 1.00 0.00 C ATOM 137 CD2 LEU A 13 1.923 -5.264 5.620 1.00 0.00 C ATOM 0 H LEU A 13 -2.884 -5.595 5.350 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.876 -4.436 3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.140 -6.461 5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.178 -6.827 4.825 1.00 0.00 H new ATOM 0 HG LEU A 13 0.199 -4.022 5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.833 -4.363 7.964 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.858 -4.822 7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.388 -6.081 7.830 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.537 -4.546 6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.204 -6.276 5.912 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.080 -5.138 4.549 1.00 0.00 H new ATOM 149 N LYS A 14 -1.263 -7.513 2.799 1.00 0.00 N ATOM 150 CA LYS A 14 -1.115 -8.360 1.628 1.00 0.00 C ATOM 151 C LYS A 14 -1.705 -7.647 0.410 1.00 0.00 C ATOM 152 O LYS A 14 -1.049 -7.531 -0.624 1.00 0.00 O ATOM 153 CB LYS A 14 -1.721 -9.741 1.886 1.00 0.00 C ATOM 154 CG LYS A 14 -0.657 -10.836 1.779 1.00 0.00 C ATOM 155 CD LYS A 14 -0.973 -12.001 2.718 1.00 0.00 C ATOM 156 CE LYS A 14 -1.070 -13.318 1.945 1.00 0.00 C ATOM 157 NZ LYS A 14 -1.015 -14.469 2.873 1.00 0.00 N ATOM 0 H LYS A 14 -1.526 -8.007 3.652 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.060 -8.535 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.173 -9.764 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.518 -9.932 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.603 -11.197 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.321 -10.422 2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.198 -12.079 3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.912 -11.810 3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.000 -13.345 1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.255 -13.385 1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.082 -15.355 2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.117 -14.450 3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.808 -14.412 3.544 1.00 0.00 H new ATOM 171 N ALA A 15 -2.937 -7.187 0.573 1.00 0.00 N ATOM 172 CA ALA A 15 -3.622 -6.488 -0.501 1.00 0.00 C ATOM 173 C ALA A 15 -2.635 -5.561 -1.212 1.00 0.00 C ATOM 174 O ALA A 15 -2.498 -5.614 -2.433 1.00 0.00 O ATOM 175 CB ALA A 15 -4.825 -5.733 0.068 1.00 0.00 C ATOM 0 H ALA A 15 -3.478 -7.285 1.432 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.000 -7.195 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.339 -5.208 -0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.510 -6.440 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.484 -5.012 0.811 1.00 0.00 H new ATOM 181 N ILE A 16 -1.973 -4.732 -0.418 1.00 0.00 N ATOM 182 CA ILE A 16 -1.003 -3.795 -0.957 1.00 0.00 C ATOM 183 C ILE A 16 0.172 -4.571 -1.555 1.00 0.00 C ATOM 184 O ILE A 16 0.517 -4.380 -2.720 1.00 0.00 O ATOM 185 CB ILE A 16 -0.590 -2.779 0.111 1.00 0.00 C ATOM 186 CG1 ILE A 16 -1.793 -1.962 0.585 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.547 -1.887 -0.392 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.445 -1.148 1.833 1.00 0.00 C ATOM 0 H ILE A 16 -2.090 -4.690 0.594 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.444 -3.212 -1.765 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.212 -3.326 0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.119 -1.293 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.627 -2.629 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.821 -1.174 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.411 -2.504 -0.640 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.220 -1.347 -1.280 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.317 -0.576 2.149 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.143 -1.822 2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.627 -0.465 1.605 1.00 0.00 H new ATOM 200 N GLN A 17 0.754 -5.430 -0.731 1.00 0.00 N ATOM 201 CA GLN A 17 1.883 -6.235 -1.164 1.00 0.00 C ATOM 202 C GLN A 17 1.615 -6.822 -2.551 1.00 0.00 C ATOM 203 O GLN A 17 2.436 -6.684 -3.457 1.00 0.00 O ATOM 204 CB GLN A 17 2.189 -7.340 -0.151 1.00 0.00 C ATOM 205 CG GLN A 17 3.610 -7.203 0.397 1.00 0.00 C ATOM 206 CD GLN A 17 4.557 -8.196 -0.281 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.293 -9.383 -0.371 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.672 -7.644 -0.751 1.00 0.00 N ATOM 0 H GLN A 17 0.465 -5.586 0.235 1.00 0.00 H new ATOM 0 HA GLN A 17 2.761 -5.591 -1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.473 -7.294 0.670 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.070 -8.315 -0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.969 -6.186 0.238 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.607 -7.375 1.473 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.830 -6.642 -0.642 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.369 -8.222 -1.221 1.00 0.00 H new ATOM 217 N ASP A 18 0.462 -7.464 -2.675 1.00 0.00 N ATOM 218 CA ASP A 18 0.076 -8.073 -3.936 1.00 0.00 C ATOM 219 C ASP A 18 0.111 -7.014 -5.040 1.00 0.00 C ATOM 220 O ASP A 18 0.551 -7.289 -6.155 1.00 0.00 O ATOM 221 CB ASP A 18 -1.346 -8.633 -3.865 1.00 0.00 C ATOM 222 CG ASP A 18 -1.888 -9.191 -5.182 1.00 0.00 C ATOM 223 OD1 ASP A 18 -2.103 -8.370 -6.100 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.076 -10.425 -5.242 1.00 0.00 O ATOM 0 H ASP A 18 -0.217 -7.575 -1.922 1.00 0.00 H new ATOM 0 HA ASP A 18 0.773 -8.884 -4.146 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.372 -9.423 -3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.014 -7.844 -3.520 1.00 0.00 H new ATOM 229 N MET A 19 -0.357 -5.825 -4.691 1.00 0.00 N ATOM 230 CA MET A 19 -0.384 -4.723 -5.638 1.00 0.00 C ATOM 231 C MET A 19 1.027 -4.201 -5.912 1.00 0.00 C ATOM 232 O MET A 19 1.354 -3.851 -7.045 1.00 0.00 O ATOM 233 CB MET A 19 -1.249 -3.591 -5.080 1.00 0.00 C ATOM 234 CG MET A 19 -2.719 -4.008 -5.007 1.00 0.00 C ATOM 235 SD MET A 19 -3.655 -2.787 -4.102 1.00 0.00 S ATOM 236 CE MET A 19 -3.649 -1.451 -5.286 1.00 0.00 C ATOM 0 H MET A 19 -0.721 -5.600 -3.765 1.00 0.00 H new ATOM 0 HA MET A 19 -0.805 -5.085 -6.576 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.896 -3.315 -4.086 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.149 -2.708 -5.711 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.125 -4.118 -6.013 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.806 -4.979 -4.520 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.581 -0.891 -5.207 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.808 -0.788 -5.082 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.554 -1.858 -6.293 1.00 0.00 H new ATOM 246 N PHE A 20 1.826 -4.165 -4.856 1.00 0.00 N ATOM 247 CA PHE A 20 3.195 -3.692 -4.969 1.00 0.00 C ATOM 248 C PHE A 20 4.167 -4.656 -4.286 1.00 0.00 C ATOM 249 O PHE A 20 4.662 -4.376 -3.196 1.00 0.00 O ATOM 250 CB PHE A 20 3.259 -2.336 -4.262 1.00 0.00 C ATOM 251 CG PHE A 20 2.121 -1.385 -4.636 1.00 0.00 C ATOM 252 CD1 PHE A 20 2.016 -0.919 -5.910 1.00 0.00 C ATOM 253 CD2 PHE A 20 1.215 -1.004 -3.696 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.960 -0.036 -6.257 1.00 0.00 C ATOM 255 CE2 PHE A 20 0.159 -0.121 -4.044 1.00 0.00 C ATOM 256 CZ PHE A 20 0.054 0.345 -5.317 1.00 0.00 C ATOM 0 H PHE A 20 1.551 -4.456 -3.918 1.00 0.00 H new ATOM 0 HA PHE A 20 3.477 -3.618 -6.019 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.243 -2.499 -3.184 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.210 -1.859 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.736 -1.221 -6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.299 -1.373 -2.685 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.876 0.334 -7.268 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.561 0.181 -3.298 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.749 1.017 -5.582 1.00 0.00 H new ATOM 266 N PRO A 21 4.417 -5.802 -4.974 1.00 0.00 N ATOM 267 CA PRO A 21 5.321 -6.810 -4.445 1.00 0.00 C ATOM 268 C PRO A 21 6.779 -6.367 -4.586 1.00 0.00 C ATOM 269 O PRO A 21 7.575 -6.538 -3.664 1.00 0.00 O ATOM 270 CB PRO A 21 5.006 -8.072 -5.231 1.00 0.00 C ATOM 271 CG PRO A 21 4.270 -7.613 -6.480 1.00 0.00 C ATOM 272 CD PRO A 21 3.848 -6.168 -6.268 1.00 0.00 C ATOM 0 HA PRO A 21 5.185 -6.977 -3.377 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.919 -8.608 -5.491 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.391 -8.754 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.914 -7.698 -7.355 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.399 -8.242 -6.663 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.225 -5.525 -7.063 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.763 -6.069 -6.266 1.00 0.00 H new ATOM 280 N ASN A 22 7.084 -5.806 -5.746 1.00 0.00 N ATOM 281 CA ASN A 22 8.432 -5.337 -6.019 1.00 0.00 C ATOM 282 C ASN A 22 8.868 -4.378 -4.910 1.00 0.00 C ATOM 283 O ASN A 22 10.033 -4.368 -4.516 1.00 0.00 O ATOM 284 CB ASN A 22 8.493 -4.581 -7.348 1.00 0.00 C ATOM 285 CG ASN A 22 7.419 -3.494 -7.411 1.00 0.00 C ATOM 286 OD1 ASN A 22 6.230 -3.753 -7.323 1.00 0.00 O ATOM 287 ND2 ASN A 22 7.902 -2.264 -7.568 1.00 0.00 N ATOM 0 H ASN A 22 6.421 -5.665 -6.508 1.00 0.00 H new ATOM 0 HA ASN A 22 9.088 -6.206 -6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.478 -4.131 -7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.358 -5.279 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.265 -1.469 -7.621 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.909 -2.116 -7.635 1.00 0.00 H new ATOM 294 N MET A 23 7.909 -3.596 -4.437 1.00 0.00 N ATOM 295 CA MET A 23 8.180 -2.636 -3.380 1.00 0.00 C ATOM 296 C MET A 23 8.769 -3.327 -2.149 1.00 0.00 C ATOM 297 O MET A 23 8.766 -4.554 -2.060 1.00 0.00 O ATOM 298 CB MET A 23 6.882 -1.923 -2.993 1.00 0.00 C ATOM 299 CG MET A 23 6.583 -0.770 -3.953 1.00 0.00 C ATOM 300 SD MET A 23 5.310 0.279 -3.269 1.00 0.00 S ATOM 301 CE MET A 23 6.140 0.853 -1.797 1.00 0.00 C ATOM 0 H MET A 23 6.944 -3.607 -4.766 1.00 0.00 H new ATOM 0 HA MET A 23 8.907 -1.913 -3.750 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.055 -2.633 -3.004 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.962 -1.542 -1.975 1.00 0.00 H new ATOM 0 HG2 MET A 23 7.488 -0.189 -4.130 1.00 0.00 H new ATOM 0 HG3 MET A 23 6.263 -1.163 -4.918 1.00 0.00 H new ATOM 0 HE1 MET A 23 5.707 0.368 -0.922 1.00 0.00 H new ATOM 0 HE2 MET A 23 7.201 0.609 -1.859 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.020 1.933 -1.709 1.00 0.00 H new ATOM 311 N ASP A 24 9.262 -2.509 -1.230 1.00 0.00 N ATOM 312 CA ASP A 24 9.853 -3.026 -0.008 1.00 0.00 C ATOM 313 C ASP A 24 8.785 -3.085 1.086 1.00 0.00 C ATOM 314 O ASP A 24 8.100 -2.097 1.343 1.00 0.00 O ATOM 315 CB ASP A 24 10.984 -2.120 0.483 1.00 0.00 C ATOM 316 CG ASP A 24 12.331 -2.333 -0.209 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.309 -2.543 -1.441 1.00 0.00 O ATOM 318 OD2 ASP A 24 13.353 -2.281 0.510 1.00 0.00 O ATOM 0 H ASP A 24 9.264 -1.492 -1.308 1.00 0.00 H new ATOM 0 HA ASP A 24 10.252 -4.018 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.683 -1.082 0.346 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.114 -2.275 1.554 1.00 0.00 H new ATOM 323 N GLN A 25 8.677 -4.254 1.701 1.00 0.00 N ATOM 324 CA GLN A 25 7.704 -4.455 2.761 1.00 0.00 C ATOM 325 C GLN A 25 7.791 -3.320 3.783 1.00 0.00 C ATOM 326 O GLN A 25 6.835 -2.566 3.962 1.00 0.00 O ATOM 327 CB GLN A 25 7.900 -5.815 3.434 1.00 0.00 C ATOM 328 CG GLN A 25 7.325 -6.941 2.573 1.00 0.00 C ATOM 329 CD GLN A 25 8.279 -8.136 2.523 1.00 0.00 C ATOM 330 OE1 GLN A 25 9.433 -8.058 2.913 1.00 0.00 O ATOM 331 NE2 GLN A 25 7.736 -9.242 2.023 1.00 0.00 N ATOM 0 H GLN A 25 9.248 -5.072 1.485 1.00 0.00 H new ATOM 0 HA GLN A 25 6.707 -4.445 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.962 -5.990 3.606 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.415 -5.815 4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.363 -7.256 2.976 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.143 -6.574 1.563 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.764 -9.238 1.715 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.292 -10.094 1.948 1.00 0.00 H new ATOM 340 N GLU A 26 8.946 -3.232 4.427 1.00 0.00 N ATOM 341 CA GLU A 26 9.169 -2.202 5.426 1.00 0.00 C ATOM 342 C GLU A 26 8.535 -0.883 4.979 1.00 0.00 C ATOM 343 O GLU A 26 7.924 -0.180 5.783 1.00 0.00 O ATOM 344 CB GLU A 26 10.663 -2.025 5.706 1.00 0.00 C ATOM 345 CG GLU A 26 11.087 -2.821 6.942 1.00 0.00 C ATOM 346 CD GLU A 26 12.270 -2.153 7.645 1.00 0.00 C ATOM 347 OE1 GLU A 26 13.084 -1.535 6.925 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.335 -2.274 8.888 1.00 0.00 O ATOM 0 H GLU A 26 9.737 -3.858 4.276 1.00 0.00 H new ATOM 0 HA GLU A 26 8.693 -2.515 6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.240 -2.354 4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.886 -0.969 5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.247 -2.902 7.633 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.358 -3.836 6.650 1.00 0.00 H new ATOM 355 N VAL A 27 8.702 -0.587 3.699 1.00 0.00 N ATOM 356 CA VAL A 27 8.154 0.635 3.136 1.00 0.00 C ATOM 357 C VAL A 27 6.627 0.537 3.105 1.00 0.00 C ATOM 358 O VAL A 27 5.937 1.341 3.730 1.00 0.00 O ATOM 359 CB VAL A 27 8.764 0.896 1.757 1.00 0.00 C ATOM 360 CG1 VAL A 27 8.234 2.202 1.161 1.00 0.00 C ATOM 361 CG2 VAL A 27 10.292 0.906 1.827 1.00 0.00 C ATOM 0 H VAL A 27 9.209 -1.172 3.035 1.00 0.00 H new ATOM 0 HA VAL A 27 8.413 1.492 3.758 1.00 0.00 H new ATOM 0 HB VAL A 27 8.464 0.081 1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.683 2.364 0.181 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.151 2.142 1.058 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.490 3.032 1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.700 1.093 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.620 1.691 2.508 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.646 -0.059 2.189 1.00 0.00 H new ATOM 371 N ILE A 28 6.145 -0.455 2.370 1.00 0.00 N ATOM 372 CA ILE A 28 4.712 -0.668 2.250 1.00 0.00 C ATOM 373 C ILE A 28 4.052 -0.452 3.613 1.00 0.00 C ATOM 374 O ILE A 28 3.078 0.290 3.724 1.00 0.00 O ATOM 375 CB ILE A 28 4.425 -2.041 1.638 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.635 -2.020 0.123 1.00 0.00 C ATOM 377 CG2 ILE A 28 3.025 -2.527 2.016 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.592 -3.436 -0.456 1.00 0.00 C ATOM 0 H ILE A 28 6.720 -1.119 1.852 1.00 0.00 H new ATOM 0 HA ILE A 28 4.275 0.059 1.566 1.00 0.00 H new ATOM 0 HB ILE A 28 5.137 -2.756 2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.865 -1.408 -0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.595 -1.558 -0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.846 -3.505 1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.947 -2.605 3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.282 -1.819 1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.744 -3.393 -1.535 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.379 -4.039 -0.003 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.622 -3.887 -0.244 1.00 0.00 H new ATOM 390 N ARG A 29 4.609 -1.114 4.616 1.00 0.00 N ATOM 391 CA ARG A 29 4.087 -1.004 5.968 1.00 0.00 C ATOM 392 C ARG A 29 4.298 0.413 6.504 1.00 0.00 C ATOM 393 O ARG A 29 3.420 0.969 7.162 1.00 0.00 O ATOM 394 CB ARG A 29 4.768 -2.004 6.905 1.00 0.00 C ATOM 395 CG ARG A 29 4.942 -3.362 6.223 1.00 0.00 C ATOM 396 CD ARG A 29 4.712 -4.506 7.214 1.00 0.00 C ATOM 397 NE ARG A 29 4.902 -5.808 6.537 1.00 0.00 N ATOM 398 CZ ARG A 29 4.453 -6.976 7.016 1.00 0.00 C ATOM 399 NH1 ARG A 29 3.786 -7.012 8.177 1.00 0.00 N ATOM 400 NH2 ARG A 29 4.671 -8.108 6.334 1.00 0.00 N ATOM 0 H ARG A 29 5.417 -1.729 4.520 1.00 0.00 H new ATOM 0 HA ARG A 29 3.021 -1.227 5.931 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.741 -1.618 7.209 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.174 -2.121 7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.241 -3.449 5.393 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.945 -3.436 5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.404 -4.418 8.051 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.705 -4.444 7.626 1.00 0.00 H new ATOM 0 HE ARG A 29 5.406 -5.817 5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.620 -6.150 8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.444 -7.901 8.541 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.179 -8.081 5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.329 -8.997 6.699 1.00 0.00 H new ATOM 414 N SER A 30 5.468 0.957 6.203 1.00 0.00 N ATOM 415 CA SER A 30 5.806 2.299 6.648 1.00 0.00 C ATOM 416 C SER A 30 4.742 3.291 6.173 1.00 0.00 C ATOM 417 O SER A 30 4.633 4.393 6.708 1.00 0.00 O ATOM 418 CB SER A 30 7.187 2.717 6.137 1.00 0.00 C ATOM 419 OG SER A 30 7.610 3.957 6.698 1.00 0.00 O ATOM 0 H SER A 30 6.194 0.493 5.657 1.00 0.00 H new ATOM 0 HA SER A 30 5.835 2.301 7.738 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.914 1.942 6.381 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.162 2.800 5.050 1.00 0.00 H new ATOM 0 HG SER A 30 8.496 4.189 6.349 1.00 0.00 H new ATOM 425 N VAL A 31 3.984 2.863 5.174 1.00 0.00 N ATOM 426 CA VAL A 31 2.933 3.700 4.621 1.00 0.00 C ATOM 427 C VAL A 31 1.616 3.399 5.340 1.00 0.00 C ATOM 428 O VAL A 31 0.987 4.300 5.893 1.00 0.00 O ATOM 429 CB VAL A 31 2.846 3.499 3.107 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.658 4.264 2.520 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.153 3.908 2.424 1.00 0.00 C ATOM 0 H VAL A 31 4.077 1.948 4.733 1.00 0.00 H new ATOM 0 HA VAL A 31 3.159 4.754 4.783 1.00 0.00 H new ATOM 0 HB VAL A 31 2.687 2.437 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.619 4.104 1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.734 3.905 2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.773 5.328 2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.065 3.755 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.355 4.960 2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.971 3.300 2.811 1.00 0.00 H new ATOM 441 N LEU A 32 1.239 2.129 5.310 1.00 0.00 N ATOM 442 CA LEU A 32 0.009 1.698 5.952 1.00 0.00 C ATOM 443 C LEU A 32 0.005 2.172 7.407 1.00 0.00 C ATOM 444 O LEU A 32 -1.018 2.631 7.911 1.00 0.00 O ATOM 445 CB LEU A 32 -0.176 0.187 5.796 1.00 0.00 C ATOM 446 CG LEU A 32 -1.214 -0.460 6.715 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.622 -0.323 6.133 1.00 0.00 C ATOM 448 CD2 LEU A 32 -0.853 -1.917 7.009 1.00 0.00 C ATOM 0 H LEU A 32 1.764 1.385 4.851 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.854 2.153 5.466 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.455 -0.020 4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.785 -0.297 5.969 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.207 0.071 7.667 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.341 -0.791 6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.867 0.733 6.018 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.663 -0.813 5.160 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.607 -2.354 7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.815 -2.478 6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.121 -1.959 7.497 1.00 0.00 H new ATOM 460 N GLU A 33 1.162 2.043 8.040 1.00 0.00 N ATOM 461 CA GLU A 33 1.305 2.452 9.427 1.00 0.00 C ATOM 462 C GLU A 33 1.281 3.978 9.536 1.00 0.00 C ATOM 463 O GLU A 33 0.661 4.529 10.444 1.00 0.00 O ATOM 464 CB GLU A 33 2.585 1.878 10.039 1.00 0.00 C ATOM 465 CG GLU A 33 2.290 0.605 10.833 1.00 0.00 C ATOM 466 CD GLU A 33 2.271 0.889 12.337 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.368 1.139 12.881 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.159 0.849 12.907 1.00 0.00 O ATOM 0 H GLU A 33 2.009 1.661 7.618 1.00 0.00 H new ATOM 0 HA GLU A 33 0.462 2.054 9.991 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.304 1.660 9.249 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.044 2.620 10.692 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.329 0.194 10.525 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.045 -0.149 10.611 1.00 0.00 H new ATOM 475 N ALA A 34 1.963 4.617 8.597 1.00 0.00 N ATOM 476 CA ALA A 34 2.028 6.068 8.576 1.00 0.00 C ATOM 477 C ALA A 34 0.676 6.628 8.130 1.00 0.00 C ATOM 478 O ALA A 34 0.414 7.821 8.280 1.00 0.00 O ATOM 479 CB ALA A 34 3.174 6.515 7.665 1.00 0.00 C ATOM 0 H ALA A 34 2.475 4.156 7.845 1.00 0.00 H new ATOM 0 HA ALA A 34 2.234 6.458 9.573 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.223 7.604 7.649 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.115 6.115 8.042 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.001 6.145 6.654 1.00 0.00 H new ATOM 485 N GLN A 35 -0.147 5.741 7.590 1.00 0.00 N ATOM 486 CA GLN A 35 -1.465 6.132 7.121 1.00 0.00 C ATOM 487 C GLN A 35 -2.533 5.720 8.136 1.00 0.00 C ATOM 488 O GLN A 35 -3.673 5.444 7.765 1.00 0.00 O ATOM 489 CB GLN A 35 -1.757 5.533 5.744 1.00 0.00 C ATOM 490 CG GLN A 35 -0.889 6.186 4.666 1.00 0.00 C ATOM 491 CD GLN A 35 -1.254 7.660 4.486 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.413 8.040 4.457 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.204 8.467 4.367 1.00 0.00 N ATOM 0 H GLN A 35 0.074 4.753 7.467 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.486 7.217 7.020 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.571 4.459 5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.810 5.670 5.500 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.163 6.099 4.939 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.018 5.658 3.721 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.740 8.083 4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.343 9.470 4.243 1.00 0.00 H new ATOM 502 N ARG A 36 -2.127 5.692 9.397 1.00 0.00 N ATOM 503 CA ARG A 36 -3.035 5.319 10.468 1.00 0.00 C ATOM 504 C ARG A 36 -3.665 3.955 10.178 1.00 0.00 C ATOM 505 O ARG A 36 -4.732 3.637 10.700 1.00 0.00 O ATOM 506 CB ARG A 36 -4.143 6.360 10.638 1.00 0.00 C ATOM 507 CG ARG A 36 -3.685 7.506 11.541 1.00 0.00 C ATOM 508 CD ARG A 36 -4.641 8.697 11.444 1.00 0.00 C ATOM 509 NE ARG A 36 -5.817 8.474 12.313 1.00 0.00 N ATOM 510 CZ ARG A 36 -6.593 9.455 12.795 1.00 0.00 C ATOM 511 NH1 ARG A 36 -6.320 10.732 12.495 1.00 0.00 N ATOM 512 NH2 ARG A 36 -7.640 9.159 13.576 1.00 0.00 N ATOM 0 H ARG A 36 -1.181 5.922 9.701 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.457 5.267 11.391 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.430 6.753 9.663 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.028 5.888 11.064 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.632 7.161 12.574 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.680 7.818 11.257 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.127 9.611 11.741 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.962 8.833 10.411 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.052 7.513 12.561 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.522 10.957 11.900 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.910 11.479 12.861 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.847 8.187 13.804 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.230 9.906 13.943 1.00 0.00 H new ATOM 526 N GLY A 37 -2.978 3.186 9.346 1.00 0.00 N ATOM 527 CA GLY A 37 -3.457 1.864 8.980 1.00 0.00 C ATOM 528 C GLY A 37 -4.549 1.953 7.911 1.00 0.00 C ATOM 529 O GLY A 37 -5.507 1.182 7.932 1.00 0.00 O ATOM 0 H GLY A 37 -2.093 3.453 8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.627 1.263 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.847 1.357 9.863 1.00 0.00 H new ATOM 533 N ASN A 38 -4.367 2.900 7.002 1.00 0.00 N ATOM 534 CA ASN A 38 -5.323 3.099 5.927 1.00 0.00 C ATOM 535 C ASN A 38 -4.745 2.540 4.626 1.00 0.00 C ATOM 536 O ASN A 38 -3.796 3.097 4.075 1.00 0.00 O ATOM 537 CB ASN A 38 -5.613 4.586 5.716 1.00 0.00 C ATOM 538 CG ASN A 38 -6.998 4.793 5.100 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.448 4.039 4.254 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.646 5.856 5.570 1.00 0.00 N ATOM 0 H ASN A 38 -3.571 3.538 6.988 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.246 2.587 6.198 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.553 5.111 6.670 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.853 5.020 5.066 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.578 6.081 5.221 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.211 6.446 6.279 1.00 0.00 H new ATOM 547 N LYS A 39 -5.341 1.448 4.172 1.00 0.00 N ATOM 548 CA LYS A 39 -4.897 0.808 2.945 1.00 0.00 C ATOM 549 C LYS A 39 -5.149 1.748 1.764 1.00 0.00 C ATOM 550 O LYS A 39 -4.238 2.035 0.990 1.00 0.00 O ATOM 551 CB LYS A 39 -5.554 -0.565 2.789 1.00 0.00 C ATOM 552 CG LYS A 39 -5.219 -1.181 1.429 1.00 0.00 C ATOM 553 CD LYS A 39 -6.274 -2.210 1.018 1.00 0.00 C ATOM 554 CE LYS A 39 -6.968 -1.796 -0.281 1.00 0.00 C ATOM 555 NZ LYS A 39 -8.419 -2.076 -0.206 1.00 0.00 N ATOM 0 H LYS A 39 -6.128 0.990 4.632 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.824 0.620 2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.215 -1.227 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.635 -0.469 2.893 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.159 -0.396 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.239 -1.657 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.805 -3.185 0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.013 -2.315 1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.806 -0.734 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.531 -2.335 -1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.874 -1.789 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.569 -3.094 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.835 -1.542 0.584 1.00 0.00 H new ATOM 569 N ASP A 40 -6.390 2.201 1.664 1.00 0.00 N ATOM 570 CA ASP A 40 -6.773 3.103 0.591 1.00 0.00 C ATOM 571 C ASP A 40 -5.800 4.284 0.552 1.00 0.00 C ATOM 572 O ASP A 40 -5.306 4.650 -0.514 1.00 0.00 O ATOM 573 CB ASP A 40 -8.181 3.658 0.815 1.00 0.00 C ATOM 574 CG ASP A 40 -8.810 4.335 -0.405 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.041 4.655 -1.336 1.00 0.00 O ATOM 576 OD2 ASP A 40 -10.047 4.517 -0.378 1.00 0.00 O ATOM 0 H ASP A 40 -7.143 1.960 2.308 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.750 2.544 -0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.830 2.843 1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.146 4.377 1.633 1.00 0.00 H new ATOM 581 N ALA A 41 -5.555 4.847 1.725 1.00 0.00 N ATOM 582 CA ALA A 41 -4.650 5.978 1.838 1.00 0.00 C ATOM 583 C ALA A 41 -3.225 5.520 1.519 1.00 0.00 C ATOM 584 O ALA A 41 -2.466 6.245 0.878 1.00 0.00 O ATOM 585 CB ALA A 41 -4.767 6.588 3.236 1.00 0.00 C ATOM 0 H ALA A 41 -5.967 4.541 2.606 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.915 6.754 1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.088 7.436 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.790 6.924 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.506 5.838 3.983 1.00 0.00 H new ATOM 591 N ALA A 42 -2.906 4.321 1.982 1.00 0.00 N ATOM 592 CA ALA A 42 -1.586 3.758 1.754 1.00 0.00 C ATOM 593 C ALA A 42 -1.369 3.568 0.251 1.00 0.00 C ATOM 594 O ALA A 42 -0.394 4.069 -0.307 1.00 0.00 O ATOM 595 CB ALA A 42 -1.448 2.448 2.533 1.00 0.00 C ATOM 0 H ALA A 42 -3.539 3.723 2.514 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.813 4.436 2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.458 2.026 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.581 2.642 3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.207 1.742 2.195 1.00 0.00 H new ATOM 601 N ILE A 43 -2.295 2.844 -0.361 1.00 0.00 N ATOM 602 CA ILE A 43 -2.217 2.583 -1.788 1.00 0.00 C ATOM 603 C ILE A 43 -2.027 3.904 -2.535 1.00 0.00 C ATOM 604 O ILE A 43 -1.089 4.050 -3.317 1.00 0.00 O ATOM 605 CB ILE A 43 -3.436 1.783 -2.253 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.404 0.359 -1.694 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.552 1.798 -3.778 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.744 -0.346 -1.914 1.00 0.00 C ATOM 0 H ILE A 43 -3.102 2.430 0.105 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.351 1.962 -2.015 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.331 2.263 -1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.607 -0.207 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.174 0.388 -0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.426 1.222 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.656 2.826 -4.125 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.657 1.356 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.695 -1.356 -1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.535 0.210 -1.410 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.959 -0.394 -2.982 1.00 0.00 H new ATOM 620 N ASN A 44 -2.932 4.834 -2.267 1.00 0.00 N ATOM 621 CA ASN A 44 -2.876 6.139 -2.904 1.00 0.00 C ATOM 622 C ASN A 44 -1.493 6.753 -2.677 1.00 0.00 C ATOM 623 O ASN A 44 -0.944 7.401 -3.566 1.00 0.00 O ATOM 624 CB ASN A 44 -3.918 7.088 -2.309 1.00 0.00 C ATOM 625 CG ASN A 44 -3.901 8.440 -3.025 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.010 8.750 -3.799 1.00 0.00 O ATOM 627 ND2 ASN A 44 -4.932 9.225 -2.724 1.00 0.00 N ATOM 0 H ASN A 44 -3.708 4.710 -1.617 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.077 6.004 -3.967 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.909 6.642 -2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.719 7.232 -1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.011 10.149 -3.150 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.643 8.903 -2.068 1.00 0.00 H new ATOM 634 N SER A 45 -0.970 6.528 -1.480 1.00 0.00 N ATOM 635 CA SER A 45 0.338 7.052 -1.125 1.00 0.00 C ATOM 636 C SER A 45 1.424 6.333 -1.927 1.00 0.00 C ATOM 637 O SER A 45 2.326 6.972 -2.468 1.00 0.00 O ATOM 638 CB SER A 45 0.601 6.905 0.375 1.00 0.00 C ATOM 639 OG SER A 45 1.417 7.959 0.880 1.00 0.00 O ATOM 0 H SER A 45 -1.428 5.990 -0.744 1.00 0.00 H new ATOM 0 HA SER A 45 0.359 8.114 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.349 6.894 0.910 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.086 5.948 0.566 1.00 0.00 H new ATOM 0 HG SER A 45 1.560 7.830 1.841 1.00 0.00 H new ATOM 645 N LEU A 46 1.304 5.015 -1.977 1.00 0.00 N ATOM 646 CA LEU A 46 2.265 4.203 -2.704 1.00 0.00 C ATOM 647 C LEU A 46 2.209 4.563 -4.190 1.00 0.00 C ATOM 648 O LEU A 46 3.243 4.793 -4.816 1.00 0.00 O ATOM 649 CB LEU A 46 2.033 2.717 -2.422 1.00 0.00 C ATOM 650 CG LEU A 46 2.153 2.285 -0.959 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.112 1.218 -0.615 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.576 1.822 -0.640 1.00 0.00 C ATOM 0 H LEU A 46 0.556 4.489 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 46 3.278 4.414 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.038 2.451 -2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.747 2.140 -3.010 1.00 0.00 H new ATOM 0 HG LEU A 46 1.947 3.150 -0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.219 0.929 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.112 1.619 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.262 0.345 -1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.635 1.520 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.835 0.976 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.274 2.639 -0.822 1.00 0.00 H new ATOM 664 N LEU A 47 0.992 4.600 -4.712 1.00 0.00 N ATOM 665 CA LEU A 47 0.788 4.927 -6.113 1.00 0.00 C ATOM 666 C LEU A 47 1.678 6.114 -6.490 1.00 0.00 C ATOM 667 O LEU A 47 2.541 5.996 -7.358 1.00 0.00 O ATOM 668 CB LEU A 47 -0.697 5.158 -6.399 1.00 0.00 C ATOM 669 CG LEU A 47 -1.363 4.151 -7.339 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.781 4.595 -7.703 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.502 3.906 -8.580 1.00 0.00 C ATOM 0 H LEU A 47 0.137 4.409 -4.190 1.00 0.00 H new ATOM 0 HA LEU A 47 1.085 4.091 -6.746 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.235 5.151 -5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.814 6.155 -6.824 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.449 3.199 -6.814 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.231 3.862 -8.372 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.381 4.676 -6.797 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.742 5.564 -8.200 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.999 3.187 -9.231 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.362 4.844 -9.116 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.468 3.512 -8.278 1.00 0.00 H new ATOM 683 N GLN A 48 1.438 7.230 -5.817 1.00 0.00 N ATOM 684 CA GLN A 48 2.206 8.436 -6.070 1.00 0.00 C ATOM 685 C GLN A 48 3.705 8.143 -5.966 1.00 0.00 C ATOM 686 O GLN A 48 4.463 8.436 -6.889 1.00 0.00 O ATOM 687 CB GLN A 48 1.800 9.557 -5.110 1.00 0.00 C ATOM 688 CG GLN A 48 1.479 10.843 -5.874 1.00 0.00 C ATOM 689 CD GLN A 48 2.279 12.024 -5.320 1.00 0.00 C ATOM 690 OE1 GLN A 48 3.407 11.889 -4.877 1.00 0.00 O ATOM 691 NE2 GLN A 48 1.633 13.186 -5.371 1.00 0.00 N ATOM 0 H GLN A 48 0.722 7.324 -5.097 1.00 0.00 H new ATOM 0 HA GLN A 48 1.990 8.774 -7.084 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.930 9.247 -4.530 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.606 9.743 -4.400 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.707 10.709 -6.931 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.412 11.056 -5.803 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.689 13.228 -5.755 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.082 14.035 -5.026 1.00 0.00 H new