USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 15 SER OG : rot 180:sc= -0.0481 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= -1.27 (180deg=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 175:sc= -0.446 (180deg=-0.471) USER MOD Single : A 48 ASN : amide:sc= -0.0118 X(o=-0.012,f=-0.2) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 156:sc= -0.504 (180deg=-1.67!) USER MOD Single : A 58 ASN : amide:sc= -0.498 X(o=-0.5,f=-0.14) USER MOD Single : A 61 THR OG1 : rot -174:sc= -2.81! USER MOD Single : A 67 ASN : amide:sc= -0.0313 X(o=-0.031,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -2.320 -10.546 8.600 1.00 0.00 N ATOM 79 CA PRO A 9 -3.513 -10.298 9.413 1.00 0.00 C ATOM 80 C PRO A 9 -4.796 -10.713 8.701 1.00 0.00 C ATOM 81 O PRO A 9 -4.810 -10.977 7.499 1.00 0.00 O ATOM 82 CB PRO A 9 -3.487 -8.782 9.628 1.00 0.00 C ATOM 83 CG PRO A 9 -2.719 -8.248 8.469 1.00 0.00 C ATOM 84 CD PRO A 9 -1.695 -9.297 8.133 1.00 0.00 C ATOM 0 HA PRO A 9 -3.503 -10.874 10.338 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.495 -8.369 9.659 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.008 -8.524 10.573 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.376 -8.057 7.620 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.240 -7.302 8.721 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.487 -9.327 7.063 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.747 -9.109 8.637 1.00 0.00 H new ATOM 92 N PRO A 10 -5.901 -10.772 9.459 1.00 0.00 N ATOM 93 CA PRO A 10 -7.211 -11.154 8.920 1.00 0.00 C ATOM 94 C PRO A 10 -7.786 -10.092 7.991 1.00 0.00 C ATOM 95 O PRO A 10 -8.536 -10.404 7.064 1.00 0.00 O ATOM 96 CB PRO A 10 -8.080 -11.297 10.172 1.00 0.00 C ATOM 97 CG PRO A 10 -7.433 -10.418 11.186 1.00 0.00 C ATOM 98 CD PRO A 10 -5.958 -10.471 10.899 1.00 0.00 C ATOM 0 HA PRO A 10 -7.156 -12.060 8.316 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.107 -10.988 9.978 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.117 -12.332 10.512 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.808 -9.397 11.114 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.647 -10.765 12.197 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.469 -9.525 11.131 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.461 -11.240 11.490 1.00 0.00 H new ATOM 106 N TRP A 11 -7.432 -8.836 8.242 1.00 0.00 N ATOM 107 CA TRP A 11 -7.915 -7.728 7.427 1.00 0.00 C ATOM 108 C TRP A 11 -7.151 -7.650 6.109 1.00 0.00 C ATOM 109 O TRP A 11 -7.664 -7.141 5.113 1.00 0.00 O ATOM 110 CB TRP A 11 -7.779 -6.409 8.189 1.00 0.00 C ATOM 111 CG TRP A 11 -6.392 -6.159 8.699 1.00 0.00 C ATOM 112 CD1 TRP A 11 -5.918 -6.422 9.953 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.300 -5.591 7.967 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.598 -6.054 10.044 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.194 -5.543 8.840 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.146 -5.122 6.660 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -2.957 -5.042 8.445 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -3.916 -4.626 6.269 1.00 0.00 C ATOM 119 CH2 TRP A 11 -2.835 -4.590 7.160 1.00 0.00 C ATOM 0 H TRP A 11 -6.812 -8.560 9.004 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.968 -7.904 7.206 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.072 -5.588 7.535 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.473 -6.410 9.029 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.497 -6.856 10.755 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.013 -6.146 10.875 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.974 -5.146 5.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.122 -5.011 9.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.786 -4.261 5.261 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.886 -4.197 6.825 1.00 0.00 H new ATOM 130 N ALA A 12 -5.922 -8.155 6.112 1.00 0.00 N ATOM 131 CA ALA A 12 -5.089 -8.144 4.915 1.00 0.00 C ATOM 132 C ALA A 12 -5.680 -9.030 3.825 1.00 0.00 C ATOM 133 O ALA A 12 -6.379 -10.006 4.096 1.00 0.00 O ATOM 134 CB ALA A 12 -3.674 -8.593 5.254 1.00 0.00 C ATOM 0 H ALA A 12 -5.481 -8.577 6.929 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.055 -7.123 4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.062 -8.580 4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.245 -7.916 5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.701 -9.604 5.660 1.00 0.00 H new ATOM 140 N PRO A 13 -5.397 -8.682 2.560 1.00 0.00 N ATOM 141 CA PRO A 13 -5.893 -9.433 1.403 1.00 0.00 C ATOM 142 C PRO A 13 -5.236 -10.804 1.278 1.00 0.00 C ATOM 143 O PRO A 13 -4.339 -11.145 2.048 1.00 0.00 O ATOM 144 CB PRO A 13 -5.511 -8.547 0.216 1.00 0.00 C ATOM 145 CG PRO A 13 -4.345 -7.753 0.694 1.00 0.00 C ATOM 146 CD PRO A 13 -4.571 -7.530 2.163 1.00 0.00 C ATOM 0 HA PRO A 13 -6.962 -9.635 1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.251 -9.146 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.338 -7.899 -0.076 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.411 -8.287 0.519 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.274 -6.805 0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.631 -7.501 2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.081 -6.586 2.352 1.00 0.00 H new ATOM 154 N ARG A 14 -5.691 -11.585 0.302 1.00 0.00 N ATOM 155 CA ARG A 14 -5.147 -12.919 0.077 1.00 0.00 C ATOM 156 C ARG A 14 -3.946 -12.865 -0.864 1.00 0.00 C ATOM 157 O ARG A 14 -2.882 -13.404 -0.558 1.00 0.00 O ATOM 158 CB ARG A 14 -6.222 -13.840 -0.503 1.00 0.00 C ATOM 159 CG ARG A 14 -5.660 -15.010 -1.294 1.00 0.00 C ATOM 160 CD ARG A 14 -4.943 -15.999 -0.389 1.00 0.00 C ATOM 161 NE ARG A 14 -5.872 -16.910 0.274 1.00 0.00 N ATOM 162 CZ ARG A 14 -5.556 -17.636 1.340 1.00 0.00 C ATOM 163 NH1 ARG A 14 -4.341 -17.558 1.862 1.00 0.00 N ATOM 164 NH2 ARG A 14 -6.458 -18.443 1.884 1.00 0.00 N ATOM 0 H ARG A 14 -6.434 -11.317 -0.344 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.817 -13.316 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.837 -14.225 0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.878 -13.257 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.469 -15.517 -1.821 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.969 -14.640 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.228 -16.575 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.372 -15.454 0.363 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.816 -16.993 -0.103 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.646 -16.939 1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.101 -18.117 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.394 -18.506 1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.215 -19.001 2.703 1.00 0.00 H new ATOM 178 N SER A 15 -4.125 -12.212 -2.007 1.00 0.00 N ATOM 179 CA SER A 15 -3.059 -12.091 -2.994 1.00 0.00 C ATOM 180 C SER A 15 -2.776 -10.627 -3.312 1.00 0.00 C ATOM 181 O SER A 15 -3.641 -9.766 -3.148 1.00 0.00 O ATOM 182 CB SER A 15 -3.434 -12.840 -4.275 1.00 0.00 C ATOM 183 OG SER A 15 -2.580 -12.478 -5.347 1.00 0.00 O ATOM 0 H SER A 15 -4.999 -11.758 -2.273 1.00 0.00 H new ATOM 0 HA SER A 15 -2.156 -12.534 -2.573 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.371 -13.915 -4.103 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.468 -12.619 -4.539 1.00 0.00 H new ATOM 0 HG SER A 15 -2.839 -12.972 -6.153 1.00 0.00 H new ATOM 189 N TYR A 16 -1.558 -10.351 -3.766 1.00 0.00 N ATOM 190 CA TYR A 16 -1.159 -8.991 -4.105 1.00 0.00 C ATOM 191 C TYR A 16 0.122 -8.989 -4.937 1.00 0.00 C ATOM 192 O TYR A 16 0.864 -9.971 -4.955 1.00 0.00 O ATOM 193 CB TYR A 16 -0.954 -8.166 -2.833 1.00 0.00 C ATOM 194 CG TYR A 16 -0.041 -8.822 -1.825 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.332 -8.874 -2.033 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.549 -9.391 -0.664 1.00 0.00 C ATOM 197 CE1 TYR A 16 2.172 -9.474 -1.114 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.283 -9.993 0.260 1.00 0.00 C ATOM 199 CZ TYR A 16 1.642 -10.031 0.032 1.00 0.00 C ATOM 200 OH TYR A 16 2.475 -10.630 0.949 1.00 0.00 O ATOM 0 H TYR A 16 -0.830 -11.052 -3.908 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.957 -8.543 -4.698 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.543 -7.193 -3.104 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.923 -7.984 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.750 -8.438 -2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.613 -9.362 -0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.237 -9.507 -1.292 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.129 -10.432 1.157 1.00 0.00 H new ATOM 0 HH TYR A 16 1.944 -10.971 1.699 1.00 0.00 H new ATOM 210 N LEU A 17 0.371 -7.880 -5.622 1.00 0.00 N ATOM 211 CA LEU A 17 1.562 -7.747 -6.456 1.00 0.00 C ATOM 212 C LEU A 17 2.826 -7.736 -5.602 1.00 0.00 C ATOM 213 O LEU A 17 3.696 -8.593 -5.754 1.00 0.00 O ATOM 214 CB LEU A 17 1.486 -6.469 -7.290 1.00 0.00 C ATOM 215 CG LEU A 17 0.460 -6.469 -8.425 1.00 0.00 C ATOM 216 CD1 LEU A 17 0.323 -5.076 -9.021 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.851 -7.473 -9.499 1.00 0.00 C ATOM 0 H LEU A 17 -0.235 -7.059 -5.617 1.00 0.00 H new ATOM 0 HA LEU A 17 1.604 -8.607 -7.125 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.261 -5.637 -6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.471 -6.278 -7.717 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.506 -6.764 -8.015 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.411 -5.096 -9.827 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.005 -4.380 -8.248 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.286 -4.753 -9.415 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.109 -7.459 -10.298 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.827 -7.209 -9.906 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.897 -8.472 -9.064 1.00 0.00 H new ATOM 229 N GLU A 18 2.918 -6.761 -4.703 1.00 0.00 N ATOM 230 CA GLU A 18 4.075 -6.640 -3.825 1.00 0.00 C ATOM 231 C GLU A 18 3.722 -5.857 -2.564 1.00 0.00 C ATOM 232 O GLU A 18 2.664 -5.231 -2.483 1.00 0.00 O ATOM 233 CB GLU A 18 5.230 -5.954 -4.558 1.00 0.00 C ATOM 234 CG GLU A 18 5.012 -4.467 -4.778 1.00 0.00 C ATOM 235 CD GLU A 18 6.313 -3.704 -4.942 1.00 0.00 C ATOM 236 OE1 GLU A 18 7.219 -3.886 -4.102 1.00 0.00 O ATOM 237 OE2 GLU A 18 6.425 -2.927 -5.914 1.00 0.00 O ATOM 0 H GLU A 18 2.206 -6.044 -4.564 1.00 0.00 H new ATOM 0 HA GLU A 18 4.384 -7.644 -3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.148 -6.098 -3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.375 -6.438 -5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.396 -4.321 -5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.458 -4.056 -3.934 1.00 0.00 H new ATOM 244 N LYS A 19 4.614 -5.898 -1.580 1.00 0.00 N ATOM 245 CA LYS A 19 4.398 -5.193 -0.322 1.00 0.00 C ATOM 246 C LYS A 19 5.212 -3.904 -0.274 1.00 0.00 C ATOM 247 O LYS A 19 6.418 -3.909 -0.518 1.00 0.00 O ATOM 248 CB LYS A 19 4.774 -6.090 0.860 1.00 0.00 C ATOM 249 CG LYS A 19 4.049 -5.737 2.146 1.00 0.00 C ATOM 250 CD LYS A 19 4.580 -6.536 3.325 1.00 0.00 C ATOM 251 CE LYS A 19 4.190 -8.003 3.224 1.00 0.00 C ATOM 252 NZ LYS A 19 4.100 -8.645 4.565 1.00 0.00 N ATOM 0 H LYS A 19 5.494 -6.412 -1.629 1.00 0.00 H new ATOM 0 HA LYS A 19 3.341 -4.937 -0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.556 -7.126 0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.849 -6.023 1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.162 -4.672 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.982 -5.928 2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.666 -6.449 3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.192 -6.118 4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.230 -8.090 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.923 -8.533 2.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.832 -9.644 4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.023 -8.585 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.382 -8.155 5.137 1.00 0.00 H new ATOM 266 N VAL A 20 4.543 -2.800 0.043 1.00 0.00 N ATOM 267 CA VAL A 20 5.205 -1.503 0.125 1.00 0.00 C ATOM 268 C VAL A 20 5.082 -0.910 1.525 1.00 0.00 C ATOM 269 O VAL A 20 4.265 -1.358 2.330 1.00 0.00 O ATOM 270 CB VAL A 20 4.620 -0.508 -0.895 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.054 -0.873 -2.306 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.102 -0.468 -0.788 1.00 0.00 C ATOM 0 H VAL A 20 3.544 -2.778 0.247 1.00 0.00 H new ATOM 0 HA VAL A 20 6.257 -1.670 -0.104 1.00 0.00 H new ATOM 0 HB VAL A 20 5.004 0.487 -0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.631 -0.159 -3.013 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.142 -0.847 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.701 -1.875 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.705 0.240 -1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.697 -1.460 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.816 -0.155 0.216 1.00 0.00 H new ATOM 282 N VAL A 21 5.898 0.099 1.808 1.00 0.00 N ATOM 283 CA VAL A 21 5.880 0.756 3.109 1.00 0.00 C ATOM 284 C VAL A 21 5.885 2.273 2.962 1.00 0.00 C ATOM 285 O VAL A 21 6.571 2.820 2.098 1.00 0.00 O ATOM 286 CB VAL A 21 7.086 0.331 3.969 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.367 0.960 3.441 1.00 0.00 C ATOM 288 CG2 VAL A 21 6.859 0.706 5.425 1.00 0.00 C ATOM 0 H VAL A 21 6.581 0.480 1.153 1.00 0.00 H new ATOM 0 HA VAL A 21 4.960 0.446 3.605 1.00 0.00 H new ATOM 0 HB VAL A 21 7.190 -0.752 3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.208 0.648 4.061 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.534 0.637 2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.278 2.046 3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.720 0.399 6.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.728 1.785 5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.965 0.203 5.795 1.00 0.00 H new ATOM 298 N ALA A 22 5.117 2.947 3.809 1.00 0.00 N ATOM 299 CA ALA A 22 5.034 4.403 3.774 1.00 0.00 C ATOM 300 C ALA A 22 6.231 5.037 4.472 1.00 0.00 C ATOM 301 O ALA A 22 6.445 4.831 5.668 1.00 0.00 O ATOM 302 CB ALA A 22 3.736 4.874 4.414 1.00 0.00 C ATOM 0 H ALA A 22 4.542 2.509 4.529 1.00 0.00 H new ATOM 0 HA ALA A 22 5.046 4.718 2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.688 5.962 4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.889 4.457 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.700 4.541 5.451 1.00 0.00 H new ATOM 308 N ILE A 23 7.009 5.809 3.721 1.00 0.00 N ATOM 309 CA ILE A 23 8.185 6.473 4.269 1.00 0.00 C ATOM 310 C ILE A 23 7.839 7.867 4.782 1.00 0.00 C ATOM 311 O ILE A 23 8.613 8.479 5.518 1.00 0.00 O ATOM 312 CB ILE A 23 9.307 6.589 3.220 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.749 7.127 1.902 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.974 5.237 3.008 1.00 0.00 C ATOM 315 CD1 ILE A 23 9.819 7.481 0.893 1.00 0.00 C ATOM 0 H ILE A 23 6.846 5.990 2.731 1.00 0.00 H new ATOM 0 HA ILE A 23 8.536 5.859 5.098 1.00 0.00 H new ATOM 0 HB ILE A 23 10.057 7.289 3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.083 6.381 1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.146 8.012 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.765 5.334 2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.401 4.891 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.234 4.517 2.659 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.351 7.856 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.471 8.249 1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.407 6.593 0.660 1.00 0.00 H new ATOM 327 N TYR A 24 6.670 8.363 4.391 1.00 0.00 N ATOM 328 CA TYR A 24 6.221 9.684 4.811 1.00 0.00 C ATOM 329 C TYR A 24 4.749 9.659 5.208 1.00 0.00 C ATOM 330 O TYR A 24 4.011 8.742 4.845 1.00 0.00 O ATOM 331 CB TYR A 24 6.442 10.701 3.689 1.00 0.00 C ATOM 332 CG TYR A 24 7.899 10.963 3.387 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.796 11.262 4.404 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.378 10.915 2.084 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.130 11.503 4.133 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.710 11.153 1.804 1.00 0.00 C ATOM 337 CZ TYR A 24 10.582 11.447 2.831 1.00 0.00 C ATOM 338 OH TYR A 24 11.908 11.687 2.556 1.00 0.00 O ATOM 0 H TYR A 24 6.016 7.869 3.783 1.00 0.00 H new ATOM 0 HA TYR A 24 6.807 9.979 5.681 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.951 10.343 2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.962 11.641 3.962 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.445 11.307 5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.698 10.688 1.276 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.814 11.734 4.936 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.067 11.109 0.785 1.00 0.00 H new ATOM 0 HH TYR A 24 12.062 11.607 1.591 1.00 0.00 H new ATOM 348 N ASP A 25 4.327 10.673 5.956 1.00 0.00 N ATOM 349 CA ASP A 25 2.942 10.769 6.402 1.00 0.00 C ATOM 350 C ASP A 25 2.078 11.455 5.349 1.00 0.00 C ATOM 351 O ASP A 25 2.447 12.500 4.814 1.00 0.00 O ATOM 352 CB ASP A 25 2.862 11.536 7.724 1.00 0.00 C ATOM 353 CG ASP A 25 3.850 11.022 8.752 1.00 0.00 C ATOM 354 OD1 ASP A 25 5.058 11.301 8.606 1.00 0.00 O ATOM 355 OD2 ASP A 25 3.415 10.339 9.704 1.00 0.00 O ATOM 0 H ASP A 25 4.924 11.440 6.266 1.00 0.00 H new ATOM 0 HA ASP A 25 2.564 9.758 6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.051 12.593 7.539 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.851 11.459 8.125 1.00 0.00 H new ATOM 360 N TYR A 26 0.928 10.859 5.056 1.00 0.00 N ATOM 361 CA TYR A 26 0.012 11.411 4.063 1.00 0.00 C ATOM 362 C TYR A 26 -1.409 11.478 4.611 1.00 0.00 C ATOM 363 O TYR A 26 -1.836 10.612 5.377 1.00 0.00 O ATOM 364 CB TYR A 26 0.040 10.566 2.788 1.00 0.00 C ATOM 365 CG TYR A 26 -0.778 11.147 1.659 1.00 0.00 C ATOM 366 CD1 TYR A 26 -0.706 12.498 1.345 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.625 10.344 0.904 1.00 0.00 C ATOM 368 CE1 TYR A 26 -1.453 13.035 0.314 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.375 10.872 -0.130 1.00 0.00 C ATOM 370 CZ TYR A 26 -2.286 12.216 -0.421 1.00 0.00 C ATOM 371 OH TYR A 26 -3.031 12.747 -1.449 1.00 0.00 O ATOM 0 H TYR A 26 0.607 9.994 5.491 1.00 0.00 H new ATOM 0 HA TYR A 26 0.339 12.424 3.827 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.073 10.456 2.458 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.330 9.566 3.016 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.054 13.141 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.698 9.290 1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -1.385 14.088 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.028 10.234 -0.707 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.564 12.038 -1.867 1.00 0.00 H new ATOM 381 N THR A 27 -2.140 12.514 4.215 1.00 0.00 N ATOM 382 CA THR A 27 -3.515 12.698 4.664 1.00 0.00 C ATOM 383 C THR A 27 -4.487 12.671 3.491 1.00 0.00 C ATOM 384 O THR A 27 -4.710 13.687 2.832 1.00 0.00 O ATOM 385 CB THR A 27 -3.684 14.025 5.426 1.00 0.00 C ATOM 386 OG1 THR A 27 -2.770 14.080 6.527 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.110 14.179 5.936 1.00 0.00 C ATOM 0 H THR A 27 -1.803 13.240 3.583 1.00 0.00 H new ATOM 0 HA THR A 27 -3.740 11.870 5.336 1.00 0.00 H new ATOM 0 HB THR A 27 -3.470 14.842 4.737 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.884 14.928 7.004 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.205 15.124 6.471 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.801 14.168 5.093 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.346 13.355 6.610 1.00 0.00 H new ATOM 395 N LYS A 28 -5.065 11.503 3.233 1.00 0.00 N ATOM 396 CA LYS A 28 -6.016 11.342 2.140 1.00 0.00 C ATOM 397 C LYS A 28 -6.948 12.546 2.049 1.00 0.00 C ATOM 398 O LYS A 28 -7.458 13.025 3.061 1.00 0.00 O ATOM 399 CB LYS A 28 -6.834 10.064 2.331 1.00 0.00 C ATOM 400 CG LYS A 28 -7.928 10.192 3.376 1.00 0.00 C ATOM 401 CD LYS A 28 -9.234 10.666 2.762 1.00 0.00 C ATOM 402 CE LYS A 28 -9.969 9.529 2.067 1.00 0.00 C ATOM 403 NZ LYS A 28 -11.419 9.823 1.907 1.00 0.00 N ATOM 0 H LYS A 28 -4.891 10.652 3.768 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.453 11.269 1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.284 9.785 1.378 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.164 9.253 2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.082 9.229 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.613 10.893 4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.870 11.090 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.032 11.462 2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.524 9.354 1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.846 8.611 2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.911 8.971 1.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.817 10.115 2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.544 10.590 1.215 1.00 0.00 H new ATOM 417 N ASP A 29 -7.166 13.028 0.831 1.00 0.00 N ATOM 418 CA ASP A 29 -8.040 14.174 0.608 1.00 0.00 C ATOM 419 C ASP A 29 -9.339 13.745 -0.066 1.00 0.00 C ATOM 420 O ASP A 29 -10.431 14.023 0.431 1.00 0.00 O ATOM 421 CB ASP A 29 -7.330 15.225 -0.249 1.00 0.00 C ATOM 422 CG ASP A 29 -7.966 16.596 -0.128 1.00 0.00 C ATOM 423 OD1 ASP A 29 -9.208 16.668 -0.043 1.00 0.00 O ATOM 424 OD2 ASP A 29 -7.218 17.596 -0.119 1.00 0.00 O ATOM 0 H ASP A 29 -6.750 12.643 -0.017 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.281 14.609 1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.283 15.286 0.049 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.347 14.911 -1.293 1.00 0.00 H new ATOM 429 N LYS A 30 -9.216 13.065 -1.202 1.00 0.00 N ATOM 430 CA LYS A 30 -10.379 12.596 -1.944 1.00 0.00 C ATOM 431 C LYS A 30 -10.940 11.319 -1.327 1.00 0.00 C ATOM 432 O LYS A 30 -10.261 10.642 -0.556 1.00 0.00 O ATOM 433 CB LYS A 30 -10.009 12.348 -3.408 1.00 0.00 C ATOM 434 CG LYS A 30 -9.455 13.575 -4.113 1.00 0.00 C ATOM 435 CD LYS A 30 -8.977 13.244 -5.516 1.00 0.00 C ATOM 436 CE LYS A 30 -8.203 14.400 -6.129 1.00 0.00 C ATOM 437 NZ LYS A 30 -7.677 14.062 -7.481 1.00 0.00 N ATOM 0 H LYS A 30 -8.321 12.827 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.146 13.369 -1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.271 11.547 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.893 12.000 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.224 14.346 -4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.628 13.986 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.345 12.357 -5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.833 13.004 -6.146 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.851 15.274 -6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.374 14.670 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.156 14.876 -7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.039 13.244 -7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.469 13.829 -8.113 1.00 0.00 H new ATOM 451 N GLU A 31 -12.182 10.996 -1.674 1.00 0.00 N ATOM 452 CA GLU A 31 -12.832 9.799 -1.153 1.00 0.00 C ATOM 453 C GLU A 31 -12.198 8.539 -1.734 1.00 0.00 C ATOM 454 O GLU A 31 -12.255 7.468 -1.129 1.00 0.00 O ATOM 455 CB GLU A 31 -14.328 9.826 -1.474 1.00 0.00 C ATOM 456 CG GLU A 31 -14.632 9.868 -2.962 1.00 0.00 C ATOM 457 CD GLU A 31 -15.955 10.541 -3.269 1.00 0.00 C ATOM 458 OE1 GLU A 31 -15.972 11.783 -3.400 1.00 0.00 O ATOM 459 OE2 GLU A 31 -16.974 9.827 -3.377 1.00 0.00 O ATOM 0 H GLU A 31 -12.757 11.545 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.699 9.785 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.800 8.944 -1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.778 10.696 -0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.831 10.398 -3.478 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.646 8.851 -3.355 1.00 0.00 H new ATOM 466 N ASP A 32 -11.597 8.675 -2.909 1.00 0.00 N ATOM 467 CA ASP A 32 -10.951 7.548 -3.573 1.00 0.00 C ATOM 468 C ASP A 32 -9.455 7.526 -3.274 1.00 0.00 C ATOM 469 O ASP A 32 -8.631 7.503 -4.187 1.00 0.00 O ATOM 470 CB ASP A 32 -11.181 7.618 -5.084 1.00 0.00 C ATOM 471 CG ASP A 32 -12.626 7.362 -5.462 1.00 0.00 C ATOM 472 OD1 ASP A 32 -13.345 6.726 -4.662 1.00 0.00 O ATOM 473 OD2 ASP A 32 -13.039 7.798 -6.557 1.00 0.00 O ATOM 0 H ASP A 32 -11.543 9.554 -3.423 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.394 6.629 -3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.882 8.600 -5.449 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.544 6.886 -5.580 1.00 0.00 H new ATOM 478 N GLU A 33 -9.114 7.535 -1.990 1.00 0.00 N ATOM 479 CA GLU A 33 -7.716 7.517 -1.571 1.00 0.00 C ATOM 480 C GLU A 33 -7.559 6.810 -0.229 1.00 0.00 C ATOM 481 O GLU A 33 -8.539 6.371 0.374 1.00 0.00 O ATOM 482 CB GLU A 33 -7.171 8.945 -1.476 1.00 0.00 C ATOM 483 CG GLU A 33 -7.015 9.628 -2.822 1.00 0.00 C ATOM 484 CD GLU A 33 -6.024 10.777 -2.783 1.00 0.00 C ATOM 485 OE1 GLU A 33 -6.233 11.711 -1.981 1.00 0.00 O ATOM 486 OE2 GLU A 33 -5.043 10.740 -3.554 1.00 0.00 O ATOM 0 H GLU A 33 -9.785 7.555 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.146 6.967 -2.320 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.839 9.539 -0.852 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.203 8.923 -0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.688 8.896 -3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.985 10.001 -3.150 1.00 0.00 H new ATOM 493 N LEU A 34 -6.318 6.703 0.235 1.00 0.00 N ATOM 494 CA LEU A 34 -6.030 6.049 1.507 1.00 0.00 C ATOM 495 C LEU A 34 -5.114 6.912 2.368 1.00 0.00 C ATOM 496 O LEU A 34 -4.203 7.565 1.860 1.00 0.00 O ATOM 497 CB LEU A 34 -5.386 4.683 1.265 1.00 0.00 C ATOM 498 CG LEU A 34 -5.648 3.618 2.332 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.229 2.245 1.830 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.916 3.963 3.621 1.00 0.00 C ATOM 0 H LEU A 34 -5.496 7.061 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.972 5.911 2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.738 4.302 0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.309 4.822 1.176 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.718 3.595 2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.423 1.501 2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.798 1.996 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.165 2.253 1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.114 3.195 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.844 4.014 3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.265 4.927 3.991 1.00 0.00 H new ATOM 512 N SER A 35 -5.361 6.906 3.674 1.00 0.00 N ATOM 513 CA SER A 35 -4.559 7.689 4.607 1.00 0.00 C ATOM 514 C SER A 35 -3.664 6.783 5.448 1.00 0.00 C ATOM 515 O SER A 35 -4.060 5.682 5.828 1.00 0.00 O ATOM 516 CB SER A 35 -5.464 8.520 5.518 1.00 0.00 C ATOM 517 OG SER A 35 -6.138 7.698 6.455 1.00 0.00 O ATOM 0 H SER A 35 -6.110 6.368 4.110 1.00 0.00 H new ATOM 0 HA SER A 35 -3.925 8.360 4.028 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.869 9.265 6.045 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.192 9.062 4.915 1.00 0.00 H new ATOM 0 HG SER A 35 -6.709 8.253 7.026 1.00 0.00 H new ATOM 523 N PHE A 36 -2.457 7.259 5.735 1.00 0.00 N ATOM 524 CA PHE A 36 -1.505 6.491 6.532 1.00 0.00 C ATOM 525 C PHE A 36 -0.343 7.372 6.985 1.00 0.00 C ATOM 526 O PHE A 36 -0.175 8.490 6.501 1.00 0.00 O ATOM 527 CB PHE A 36 -0.975 5.303 5.727 1.00 0.00 C ATOM 528 CG PHE A 36 -0.407 5.688 4.391 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.839 6.286 4.301 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.119 5.452 3.227 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.364 6.642 3.073 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.600 5.805 1.996 1.00 0.00 C ATOM 533 CZ PHE A 36 0.644 6.400 1.919 1.00 0.00 C ATOM 0 H PHE A 36 -2.115 8.170 5.429 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.024 6.119 7.416 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.204 4.796 6.308 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.783 4.587 5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.406 6.476 5.200 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.092 4.986 3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.336 7.109 3.016 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.166 5.616 1.096 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.053 6.676 0.958 1.00 0.00 H new ATOM 543 N GLN A 37 0.454 6.856 7.915 1.00 0.00 N ATOM 544 CA GLN A 37 1.600 7.593 8.434 1.00 0.00 C ATOM 545 C GLN A 37 2.897 6.832 8.184 1.00 0.00 C ATOM 546 O GLN A 37 2.878 5.643 7.869 1.00 0.00 O ATOM 547 CB GLN A 37 1.428 7.855 9.932 1.00 0.00 C ATOM 548 CG GLN A 37 1.632 6.619 10.792 1.00 0.00 C ATOM 549 CD GLN A 37 1.389 6.886 12.264 1.00 0.00 C ATOM 550 OE1 GLN A 37 0.313 6.602 12.789 1.00 0.00 O ATOM 551 NE2 GLN A 37 2.393 7.434 12.940 1.00 0.00 N ATOM 0 H GLN A 37 0.327 5.930 8.325 1.00 0.00 H new ATOM 0 HA GLN A 37 1.654 8.547 7.909 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.136 8.624 10.242 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.428 8.251 10.111 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.960 5.831 10.454 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.649 6.250 10.656 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.268 7.653 12.465 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.288 7.635 13.934 1.00 0.00 H new ATOM 560 N GLU A 38 4.021 7.528 8.324 1.00 0.00 N ATOM 561 CA GLU A 38 5.328 6.917 8.112 1.00 0.00 C ATOM 562 C GLU A 38 5.505 5.689 9.001 1.00 0.00 C ATOM 563 O GLU A 38 5.486 5.789 10.227 1.00 0.00 O ATOM 564 CB GLU A 38 6.441 7.928 8.392 1.00 0.00 C ATOM 565 CG GLU A 38 7.835 7.327 8.345 1.00 0.00 C ATOM 566 CD GLU A 38 8.853 8.152 9.110 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.763 8.202 10.353 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.739 8.749 8.462 1.00 0.00 O ATOM 0 H GLU A 38 4.053 8.514 8.583 1.00 0.00 H new ATOM 0 HA GLU A 38 5.388 6.602 7.070 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.378 8.736 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.279 8.372 9.374 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.806 6.319 8.758 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.153 7.237 7.306 1.00 0.00 H new ATOM 575 N GLY A 39 5.678 4.529 8.372 1.00 0.00 N ATOM 576 CA GLY A 39 5.855 3.300 9.120 1.00 0.00 C ATOM 577 C GLY A 39 4.619 2.423 9.099 1.00 0.00 C ATOM 578 O GLY A 39 4.218 1.877 10.126 1.00 0.00 O ATOM 0 H GLY A 39 5.698 4.420 7.358 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.697 2.745 8.706 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.108 3.540 10.153 1.00 0.00 H new ATOM 582 N ALA A 40 4.011 2.289 7.924 1.00 0.00 N ATOM 583 CA ALA A 40 2.813 1.473 7.772 1.00 0.00 C ATOM 584 C ALA A 40 2.963 0.486 6.619 1.00 0.00 C ATOM 585 O ALA A 40 3.489 0.829 5.561 1.00 0.00 O ATOM 586 CB ALA A 40 1.595 2.359 7.555 1.00 0.00 C ATOM 0 H ALA A 40 4.329 2.735 7.064 1.00 0.00 H new ATOM 0 HA ALA A 40 2.674 0.901 8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.707 1.736 7.443 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.469 3.020 8.412 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.735 2.956 6.654 1.00 0.00 H new ATOM 592 N ILE A 41 2.501 -0.741 6.833 1.00 0.00 N ATOM 593 CA ILE A 41 2.584 -1.777 5.812 1.00 0.00 C ATOM 594 C ILE A 41 1.345 -1.773 4.921 1.00 0.00 C ATOM 595 O ILE A 41 0.216 -1.782 5.413 1.00 0.00 O ATOM 596 CB ILE A 41 2.747 -3.174 6.438 1.00 0.00 C ATOM 597 CG1 ILE A 41 3.993 -3.217 7.325 1.00 0.00 C ATOM 598 CG2 ILE A 41 2.826 -4.236 5.351 1.00 0.00 C ATOM 599 CD1 ILE A 41 5.282 -2.991 6.566 1.00 0.00 C ATOM 0 H ILE A 41 2.065 -1.042 7.705 1.00 0.00 H new ATOM 0 HA ILE A 41 3.464 -1.554 5.208 1.00 0.00 H new ATOM 0 HB ILE A 41 1.875 -3.382 7.058 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.901 -2.460 8.103 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.040 -4.184 7.825 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.941 -5.218 5.810 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.912 -4.218 4.757 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.681 -4.034 4.706 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.124 -3.035 7.257 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.396 -3.763 5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 41 5.256 -2.012 6.088 1.00 0.00 H new ATOM 611 N ILE A 42 1.564 -1.761 3.611 1.00 0.00 N ATOM 612 CA ILE A 42 0.466 -1.759 2.653 1.00 0.00 C ATOM 613 C ILE A 42 0.685 -2.801 1.563 1.00 0.00 C ATOM 614 O ILE A 42 1.818 -3.058 1.153 1.00 0.00 O ATOM 615 CB ILE A 42 0.294 -0.376 1.998 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.272 0.720 3.065 1.00 0.00 C ATOM 617 CG2 ILE A 42 -0.980 -0.339 1.167 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.511 2.108 2.513 1.00 0.00 C ATOM 0 H ILE A 42 2.492 -1.753 3.189 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.439 -2.004 3.210 1.00 0.00 H new ATOM 0 HB ILE A 42 1.142 -0.196 1.337 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.692 0.701 3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.032 0.501 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.088 0.645 0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.927 -1.098 0.386 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.839 -0.537 1.808 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.481 2.833 3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.487 2.144 2.030 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.263 2.348 1.784 1.00 0.00 H new ATOM 630 N TYR A 43 -0.405 -3.399 1.096 1.00 0.00 N ATOM 631 CA TYR A 43 -0.332 -4.414 0.052 1.00 0.00 C ATOM 632 C TYR A 43 -0.842 -3.868 -1.278 1.00 0.00 C ATOM 633 O TYR A 43 -2.023 -3.552 -1.420 1.00 0.00 O ATOM 634 CB TYR A 43 -1.143 -5.647 0.454 1.00 0.00 C ATOM 635 CG TYR A 43 -0.810 -6.169 1.834 1.00 0.00 C ATOM 636 CD1 TYR A 43 -1.459 -5.677 2.960 1.00 0.00 C ATOM 637 CD2 TYR A 43 0.155 -7.153 2.012 1.00 0.00 C ATOM 638 CE1 TYR A 43 -1.157 -6.150 4.222 1.00 0.00 C ATOM 639 CE2 TYR A 43 0.463 -7.633 3.270 1.00 0.00 C ATOM 640 CZ TYR A 43 -0.196 -7.128 4.371 1.00 0.00 C ATOM 641 OH TYR A 43 0.107 -7.602 5.628 1.00 0.00 O ATOM 0 H TYR A 43 -1.350 -3.198 1.424 1.00 0.00 H new ATOM 0 HA TYR A 43 0.713 -4.697 -0.070 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.204 -5.402 0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.971 -6.438 -0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.212 -4.912 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.673 -7.549 1.151 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.670 -5.756 5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 43 1.215 -8.399 3.391 1.00 0.00 H new ATOM 0 HH TYR A 43 0.803 -8.288 5.560 1.00 0.00 H new ATOM 651 N VAL A 44 0.058 -3.760 -2.250 1.00 0.00 N ATOM 652 CA VAL A 44 -0.299 -3.254 -3.570 1.00 0.00 C ATOM 653 C VAL A 44 -1.013 -4.320 -4.393 1.00 0.00 C ATOM 654 O VAL A 44 -0.446 -5.372 -4.690 1.00 0.00 O ATOM 655 CB VAL A 44 0.943 -2.772 -4.340 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.540 -2.157 -5.673 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.736 -1.779 -3.505 1.00 0.00 C ATOM 0 H VAL A 44 1.040 -4.016 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.971 -2.410 -3.415 1.00 0.00 H new ATOM 0 HB VAL A 44 1.580 -3.633 -4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.431 -1.822 -6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.018 -2.902 -6.274 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.119 -1.307 -5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.611 -1.449 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.109 -0.918 -3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.057 -2.257 -2.579 1.00 0.00 H new ATOM 667 N ILE A 45 -2.259 -4.041 -4.760 1.00 0.00 N ATOM 668 CA ILE A 45 -3.050 -4.975 -5.551 1.00 0.00 C ATOM 669 C ILE A 45 -3.412 -4.379 -6.906 1.00 0.00 C ATOM 670 O ILE A 45 -3.935 -5.069 -7.782 1.00 0.00 O ATOM 671 CB ILE A 45 -4.343 -5.380 -4.819 1.00 0.00 C ATOM 672 CG1 ILE A 45 -4.960 -4.167 -4.121 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.058 -6.488 -3.815 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.206 -4.495 -3.329 1.00 0.00 C ATOM 0 H ILE A 45 -2.743 -3.175 -4.522 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.434 -5.862 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 45 -5.057 -5.756 -5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.220 -3.727 -3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.203 -3.412 -4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -4.981 -6.764 -3.305 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.658 -7.357 -4.337 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.330 -6.137 -3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.589 -3.588 -2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -6.963 -4.907 -3.996 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -5.965 -5.227 -2.558 1.00 0.00 H new ATOM 686 N LYS A 46 -3.129 -3.093 -7.076 1.00 0.00 N ATOM 687 CA LYS A 46 -3.421 -2.401 -8.326 1.00 0.00 C ATOM 688 C LYS A 46 -2.255 -1.512 -8.743 1.00 0.00 C ATOM 689 O LYS A 46 -1.621 -0.868 -7.905 1.00 0.00 O ATOM 690 CB LYS A 46 -4.692 -1.560 -8.182 1.00 0.00 C ATOM 691 CG LYS A 46 -5.251 -1.073 -9.508 1.00 0.00 C ATOM 692 CD LYS A 46 -6.332 -0.024 -9.304 1.00 0.00 C ATOM 693 CE LYS A 46 -7.707 -0.661 -9.165 1.00 0.00 C ATOM 694 NZ LYS A 46 -8.335 -0.919 -10.490 1.00 0.00 N ATOM 0 H LYS A 46 -2.696 -2.507 -6.362 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.575 -3.153 -9.100 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.453 -2.150 -7.671 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.478 -0.699 -7.549 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.446 -0.655 -10.112 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.661 -1.917 -10.063 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.109 0.561 -8.412 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.333 0.667 -10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.619 -1.599 -8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.352 -0.007 -8.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.270 -1.353 -10.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.442 -0.021 -11.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.732 -1.563 -11.041 1.00 0.00 H new ATOM 708 N LYS A 47 -1.976 -1.478 -10.040 1.00 0.00 N ATOM 709 CA LYS A 47 -0.887 -0.666 -10.569 1.00 0.00 C ATOM 710 C LYS A 47 -1.332 0.097 -11.813 1.00 0.00 C ATOM 711 O LYS A 47 -1.430 -0.473 -12.900 1.00 0.00 O ATOM 712 CB LYS A 47 0.320 -1.545 -10.901 1.00 0.00 C ATOM 713 CG LYS A 47 1.277 -1.728 -9.737 1.00 0.00 C ATOM 714 CD LYS A 47 2.626 -2.254 -10.200 1.00 0.00 C ATOM 715 CE LYS A 47 3.614 -2.348 -9.048 1.00 0.00 C ATOM 716 NZ LYS A 47 3.293 -3.479 -8.133 1.00 0.00 N ATOM 0 H LYS A 47 -2.490 -2.004 -10.746 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.602 0.056 -9.804 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.032 -2.523 -11.228 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.860 -1.104 -11.739 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.413 -0.776 -9.224 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.844 -2.420 -9.015 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.498 -3.238 -10.652 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.028 -1.598 -10.972 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.622 -2.475 -9.443 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.608 -1.414 -8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.036 -3.562 -7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.378 -3.303 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.241 -4.363 -8.679 1.00 0.00 H new ATOM 730 N ASN A 48 -1.598 1.388 -11.648 1.00 0.00 N ATOM 731 CA ASN A 48 -2.031 2.229 -12.759 1.00 0.00 C ATOM 732 C ASN A 48 -0.833 2.732 -13.560 1.00 0.00 C ATOM 733 O ASN A 48 -0.809 3.877 -14.008 1.00 0.00 O ATOM 734 CB ASN A 48 -2.847 3.415 -12.240 1.00 0.00 C ATOM 735 CG ASN A 48 -4.315 3.076 -12.068 1.00 0.00 C ATOM 736 OD1 ASN A 48 -4.954 2.558 -12.983 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.854 3.368 -10.891 1.00 0.00 N ATOM 0 H ASN A 48 -1.521 1.876 -10.755 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.657 1.626 -13.416 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.438 3.743 -11.284 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.749 4.251 -12.933 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.838 3.163 -10.716 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.285 3.797 -10.162 1.00 0.00 H new ATOM 744 N ASP A 49 0.159 1.865 -13.736 1.00 0.00 N ATOM 745 CA ASP A 49 1.359 2.221 -14.484 1.00 0.00 C ATOM 746 C ASP A 49 1.750 3.673 -14.228 1.00 0.00 C ATOM 747 O ASP A 49 2.295 4.344 -15.105 1.00 0.00 O ATOM 748 CB ASP A 49 1.139 1.995 -15.980 1.00 0.00 C ATOM 749 CG ASP A 49 0.339 0.739 -16.264 1.00 0.00 C ATOM 750 OD1 ASP A 49 0.932 -0.360 -16.243 1.00 0.00 O ATOM 751 OD2 ASP A 49 -0.880 0.857 -16.507 1.00 0.00 O ATOM 0 H ASP A 49 0.156 0.912 -13.371 1.00 0.00 H new ATOM 0 HA ASP A 49 2.172 1.580 -14.143 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.620 2.856 -16.402 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.105 1.928 -16.480 1.00 0.00 H new ATOM 756 N ASP A 50 1.468 4.152 -13.021 1.00 0.00 N ATOM 757 CA ASP A 50 1.789 5.525 -12.650 1.00 0.00 C ATOM 758 C ASP A 50 2.027 5.639 -11.148 1.00 0.00 C ATOM 759 O ASP A 50 2.031 4.639 -10.431 1.00 0.00 O ATOM 760 CB ASP A 50 0.661 6.467 -13.073 1.00 0.00 C ATOM 761 CG ASP A 50 0.638 6.708 -14.570 1.00 0.00 C ATOM 762 OD1 ASP A 50 1.625 7.261 -15.098 1.00 0.00 O ATOM 763 OD2 ASP A 50 -0.368 6.341 -15.213 1.00 0.00 O ATOM 0 H ASP A 50 1.018 3.610 -12.283 1.00 0.00 H new ATOM 0 HA ASP A 50 2.704 5.811 -13.168 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.295 6.047 -12.761 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.775 7.420 -12.556 1.00 0.00 H new ATOM 768 N GLY A 51 2.228 6.867 -10.676 1.00 0.00 N ATOM 769 CA GLY A 51 2.467 7.089 -9.263 1.00 0.00 C ATOM 770 C GLY A 51 1.197 6.991 -8.439 1.00 0.00 C ATOM 771 O GLY A 51 0.873 7.903 -7.676 1.00 0.00 O ATOM 0 H GLY A 51 2.229 7.711 -11.248 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.189 6.358 -8.900 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.913 8.074 -9.123 1.00 0.00 H new ATOM 775 N TRP A 52 0.479 5.886 -8.592 1.00 0.00 N ATOM 776 CA TRP A 52 -0.763 5.674 -7.857 1.00 0.00 C ATOM 777 C TRP A 52 -1.164 4.203 -7.878 1.00 0.00 C ATOM 778 O TRP A 52 -1.608 3.686 -8.903 1.00 0.00 O ATOM 779 CB TRP A 52 -1.883 6.530 -8.450 1.00 0.00 C ATOM 780 CG TRP A 52 -1.668 8.001 -8.266 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.069 8.857 -9.145 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.048 8.788 -7.132 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.054 10.130 -8.625 1.00 0.00 N ATOM 784 CE2 TRP A 52 -1.648 10.114 -7.392 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.687 8.502 -5.922 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.869 11.149 -6.485 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.904 9.530 -5.024 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.497 10.841 -5.310 1.00 0.00 C ATOM 0 H TRP A 52 0.734 5.122 -9.218 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.598 5.971 -6.821 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.971 6.313 -9.515 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.829 6.248 -7.988 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.666 8.576 -10.107 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.663 10.953 -9.084 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.005 7.496 -5.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.555 12.159 -6.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.396 9.320 -4.086 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.683 11.623 -4.588 1.00 0.00 H new ATOM 799 N TYR A 53 -1.005 3.534 -6.741 1.00 0.00 N ATOM 800 CA TYR A 53 -1.349 2.122 -6.631 1.00 0.00 C ATOM 801 C TYR A 53 -2.415 1.902 -5.561 1.00 0.00 C ATOM 802 O TYR A 53 -2.550 2.697 -4.631 1.00 0.00 O ATOM 803 CB TYR A 53 -0.104 1.296 -6.301 1.00 0.00 C ATOM 804 CG TYR A 53 1.141 1.766 -7.020 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.152 1.925 -8.400 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.306 2.051 -6.318 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.288 2.352 -9.061 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.445 2.481 -6.970 1.00 0.00 C ATOM 809 CZ TYR A 53 3.431 2.629 -8.342 1.00 0.00 C ATOM 810 OH TYR A 53 4.564 3.057 -8.996 1.00 0.00 O ATOM 0 H TYR A 53 -0.640 3.947 -5.883 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.750 1.797 -7.591 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.072 1.332 -5.226 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.291 0.253 -6.559 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.257 1.711 -8.966 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.321 1.934 -5.244 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.280 2.468 -10.135 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.342 2.700 -6.409 1.00 0.00 H new ATOM 0 HH TYR A 53 5.280 3.209 -8.344 1.00 0.00 H new ATOM 820 N GLU A 54 -3.171 0.818 -5.703 1.00 0.00 N ATOM 821 CA GLU A 54 -4.226 0.493 -4.749 1.00 0.00 C ATOM 822 C GLU A 54 -3.743 -0.539 -3.735 1.00 0.00 C ATOM 823 O GLU A 54 -3.017 -1.471 -4.078 1.00 0.00 O ATOM 824 CB GLU A 54 -5.461 -0.034 -5.482 1.00 0.00 C ATOM 825 CG GLU A 54 -6.734 0.031 -4.653 1.00 0.00 C ATOM 826 CD GLU A 54 -6.967 -1.228 -3.843 1.00 0.00 C ATOM 827 OE1 GLU A 54 -5.988 -1.774 -3.296 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.133 -1.669 -3.757 1.00 0.00 O ATOM 0 H GLU A 54 -3.073 0.151 -6.468 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.492 1.405 -4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.603 0.541 -6.397 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.283 -1.067 -5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.682 0.887 -3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.585 0.196 -5.313 1.00 0.00 H new ATOM 835 N GLY A 55 -4.153 -0.366 -2.482 1.00 0.00 N ATOM 836 CA GLY A 55 -3.752 -1.289 -1.435 1.00 0.00 C ATOM 837 C GLY A 55 -4.641 -1.196 -0.211 1.00 0.00 C ATOM 838 O GLY A 55 -5.402 -0.241 -0.057 1.00 0.00 O ATOM 0 H GLY A 55 -4.756 0.397 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.778 -2.307 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.721 -1.083 -1.148 1.00 0.00 H new ATOM 842 N VAL A 56 -4.543 -2.192 0.665 1.00 0.00 N ATOM 843 CA VAL A 56 -5.345 -2.219 1.883 1.00 0.00 C ATOM 844 C VAL A 56 -4.489 -1.924 3.110 1.00 0.00 C ATOM 845 O VAL A 56 -3.317 -2.295 3.166 1.00 0.00 O ATOM 846 CB VAL A 56 -6.035 -3.583 2.069 1.00 0.00 C ATOM 847 CG1 VAL A 56 -6.677 -3.674 3.446 1.00 0.00 C ATOM 848 CG2 VAL A 56 -7.068 -3.811 0.976 1.00 0.00 C ATOM 0 H VAL A 56 -3.917 -2.990 0.554 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.106 -1.446 1.779 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.280 -4.365 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.160 -4.645 3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -5.911 -3.558 4.213 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.421 -2.884 3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.546 -4.780 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.822 -3.025 1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.578 -3.792 0.003 1.00 0.00 H new ATOM 858 N MET A 57 -5.084 -1.255 4.092 1.00 0.00 N ATOM 859 CA MET A 57 -4.376 -0.910 5.320 1.00 0.00 C ATOM 860 C MET A 57 -5.354 -0.721 6.475 1.00 0.00 C ATOM 861 O MET A 57 -6.089 0.264 6.524 1.00 0.00 O ATOM 862 CB MET A 57 -3.553 0.362 5.118 1.00 0.00 C ATOM 863 CG MET A 57 -2.298 0.416 5.976 1.00 0.00 C ATOM 864 SD MET A 57 -1.738 2.102 6.283 1.00 0.00 S ATOM 865 CE MET A 57 -3.170 2.788 7.113 1.00 0.00 C ATOM 0 H MET A 57 -6.054 -0.941 4.062 1.00 0.00 H new ATOM 0 HA MET A 57 -3.704 -1.732 5.567 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.269 0.439 4.068 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.176 1.228 5.344 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.492 -0.077 6.928 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.502 -0.143 5.484 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.863 3.633 7.729 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.894 3.124 6.371 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.625 2.025 7.744 1.00 0.00 H new ATOM 875 N ASN A 58 -5.356 -1.672 7.405 1.00 0.00 N ATOM 876 CA ASN A 58 -6.243 -1.609 8.560 1.00 0.00 C ATOM 877 C ASN A 58 -7.699 -1.785 8.138 1.00 0.00 C ATOM 878 O ASN A 58 -8.605 -1.210 8.739 1.00 0.00 O ATOM 879 CB ASN A 58 -6.070 -0.276 9.291 1.00 0.00 C ATOM 880 CG ASN A 58 -6.581 -0.329 10.718 1.00 0.00 C ATOM 881 OD1 ASN A 58 -5.901 -0.833 11.614 1.00 0.00 O ATOM 882 ND2 ASN A 58 -7.782 0.192 10.937 1.00 0.00 N ATOM 0 H ASN A 58 -4.753 -2.494 7.380 1.00 0.00 H new ATOM 0 HA ASN A 58 -5.978 -2.423 9.235 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.015 -0.001 9.296 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.600 0.505 8.747 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.177 0.185 11.877 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.310 0.599 10.165 1.00 0.00 H new ATOM 889 N GLY A 59 -7.915 -2.585 7.099 1.00 0.00 N ATOM 890 CA GLY A 59 -9.262 -2.823 6.613 1.00 0.00 C ATOM 891 C GLY A 59 -9.729 -1.750 5.648 1.00 0.00 C ATOM 892 O GLY A 59 -10.615 -1.986 4.827 1.00 0.00 O ATOM 0 H GLY A 59 -7.182 -3.073 6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.300 -3.794 6.118 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.947 -2.869 7.459 1.00 0.00 H new ATOM 896 N VAL A 60 -9.132 -0.567 5.748 1.00 0.00 N ATOM 897 CA VAL A 60 -9.492 0.547 4.879 1.00 0.00 C ATOM 898 C VAL A 60 -8.675 0.526 3.593 1.00 0.00 C ATOM 899 O VAL A 60 -7.444 0.551 3.625 1.00 0.00 O ATOM 900 CB VAL A 60 -9.286 1.900 5.585 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.583 3.050 4.634 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.155 1.989 6.830 1.00 0.00 C ATOM 0 H VAL A 60 -8.397 -0.355 6.422 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.548 0.431 4.636 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.243 1.974 5.892 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.432 3.998 5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.914 2.994 3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.616 2.983 4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.997 2.952 7.316 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.204 1.892 6.549 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.888 1.187 7.518 1.00 0.00 H new ATOM 912 N THR A 61 -9.366 0.482 2.458 1.00 0.00 N ATOM 913 CA THR A 61 -8.704 0.459 1.160 1.00 0.00 C ATOM 914 C THR A 61 -8.836 1.802 0.452 1.00 0.00 C ATOM 915 O THR A 61 -9.827 2.510 0.619 1.00 0.00 O ATOM 916 CB THR A 61 -9.284 -0.645 0.254 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.424 -1.862 0.994 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.388 -0.879 -0.953 1.00 0.00 C ATOM 0 H THR A 61 -10.385 0.462 2.412 1.00 0.00 H new ATOM 0 HA THR A 61 -7.650 0.251 1.346 1.00 0.00 H new ATOM 0 HB THR A 61 -10.263 -0.320 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.703 -2.582 0.390 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.817 -1.662 -1.578 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.307 0.042 -1.530 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.397 -1.185 -0.617 1.00 0.00 H new ATOM 926 N GLY A 62 -7.826 2.148 -0.342 1.00 0.00 N ATOM 927 CA GLY A 62 -7.848 3.406 -1.065 1.00 0.00 C ATOM 928 C GLY A 62 -6.645 3.575 -1.971 1.00 0.00 C ATOM 929 O GLY A 62 -5.643 2.873 -1.825 1.00 0.00 O ATOM 0 H GLY A 62 -6.994 1.579 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.759 3.463 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.881 4.230 -0.353 1.00 0.00 H new ATOM 933 N LEU A 63 -6.741 4.508 -2.912 1.00 0.00 N ATOM 934 CA LEU A 63 -5.652 4.768 -3.848 1.00 0.00 C ATOM 935 C LEU A 63 -4.633 5.726 -3.244 1.00 0.00 C ATOM 936 O LEU A 63 -4.981 6.820 -2.798 1.00 0.00 O ATOM 937 CB LEU A 63 -6.202 5.344 -5.153 1.00 0.00 C ATOM 938 CG LEU A 63 -6.934 4.360 -6.066 1.00 0.00 C ATOM 939 CD1 LEU A 63 -5.962 3.345 -6.648 1.00 0.00 C ATOM 940 CD2 LEU A 63 -8.050 3.659 -5.306 1.00 0.00 C ATOM 0 H LEU A 63 -7.562 5.098 -3.047 1.00 0.00 H new ATOM 0 HA LEU A 63 -5.152 3.822 -4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.885 6.158 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.374 5.780 -5.712 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.377 4.919 -6.890 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.502 2.654 -7.295 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.199 3.863 -7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.488 2.790 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.561 2.962 -5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.628 3.113 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.762 4.399 -4.940 1.00 0.00 H new ATOM 952 N PHE A 64 -3.370 5.311 -3.234 1.00 0.00 N ATOM 953 CA PHE A 64 -2.298 6.135 -2.686 1.00 0.00 C ATOM 954 C PHE A 64 -1.165 6.295 -3.695 1.00 0.00 C ATOM 955 O PHE A 64 -0.935 5.439 -4.551 1.00 0.00 O ATOM 956 CB PHE A 64 -1.761 5.516 -1.393 1.00 0.00 C ATOM 957 CG PHE A 64 -1.311 4.092 -1.552 1.00 0.00 C ATOM 958 CD1 PHE A 64 -2.204 3.047 -1.385 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.006 3.800 -1.870 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.791 1.736 -1.529 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.424 2.490 -2.016 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.477 1.457 -1.847 1.00 0.00 C ATOM 0 H PHE A 64 -3.064 4.409 -3.599 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.707 7.121 -2.467 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.924 6.115 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.537 5.560 -0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.234 3.259 -1.140 1.00 0.00 H new ATOM 0 HD2 PHE A 64 0.714 4.605 -2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.496 0.930 -1.393 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.453 2.275 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 64 -0.154 0.433 -1.963 1.00 0.00 H new ATOM 972 N PRO A 65 -0.440 7.418 -3.596 1.00 0.00 N ATOM 973 CA PRO A 65 0.682 7.719 -4.492 1.00 0.00 C ATOM 974 C PRO A 65 1.879 6.806 -4.247 1.00 0.00 C ATOM 975 O PRO A 65 2.173 6.443 -3.109 1.00 0.00 O ATOM 976 CB PRO A 65 1.034 9.167 -4.146 1.00 0.00 C ATOM 977 CG PRO A 65 0.565 9.348 -2.743 1.00 0.00 C ATOM 978 CD PRO A 65 -0.656 8.482 -2.601 1.00 0.00 C ATOM 0 HA PRO A 65 0.419 7.569 -5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.106 9.345 -4.231 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.541 9.866 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.337 9.054 -2.032 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.328 10.393 -2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.746 8.077 -1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.570 9.041 -2.803 1.00 0.00 H new ATOM 986 N GLY A 66 2.568 6.439 -5.323 1.00 0.00 N ATOM 987 CA GLY A 66 3.726 5.573 -5.204 1.00 0.00 C ATOM 988 C GLY A 66 5.002 6.345 -4.928 1.00 0.00 C ATOM 989 O GLY A 66 6.097 5.878 -5.237 1.00 0.00 O ATOM 0 H GLY A 66 2.344 6.726 -6.276 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.558 4.856 -4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.843 5.000 -6.124 1.00 0.00 H new ATOM 993 N ASN A 67 4.860 7.531 -4.344 1.00 0.00 N ATOM 994 CA ASN A 67 6.009 8.371 -4.029 1.00 0.00 C ATOM 995 C ASN A 67 6.214 8.467 -2.520 1.00 0.00 C ATOM 996 O ASN A 67 7.336 8.647 -2.046 1.00 0.00 O ATOM 997 CB ASN A 67 5.824 9.769 -4.621 1.00 0.00 C ATOM 998 CG ASN A 67 6.266 9.847 -6.069 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.455 10.078 -6.966 1.00 0.00 O ATOM 1000 ND2 ASN A 67 7.559 9.654 -6.304 1.00 0.00 N ATOM 0 H ASN A 67 3.960 7.932 -4.080 1.00 0.00 H new ATOM 0 HA ASN A 67 6.894 7.913 -4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.775 10.055 -4.548 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.392 10.488 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.915 9.695 -7.259 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.195 9.465 -5.530 1.00 0.00 H new ATOM 1007 N TYR A 68 5.123 8.346 -1.772 1.00 0.00 N ATOM 1008 CA TYR A 68 5.181 8.422 -0.317 1.00 0.00 C ATOM 1009 C TYR A 68 5.460 7.049 0.289 1.00 0.00 C ATOM 1010 O TYR A 68 5.456 6.885 1.510 1.00 0.00 O ATOM 1011 CB TYR A 68 3.872 8.982 0.240 1.00 0.00 C ATOM 1012 CG TYR A 68 3.717 10.472 0.040 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.508 11.005 -1.225 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.781 11.348 1.116 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.367 12.367 -1.413 1.00 0.00 C ATOM 1016 CE2 TYR A 68 3.638 12.710 0.939 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.432 13.215 -0.328 1.00 0.00 C ATOM 1018 OH TYR A 68 3.292 14.572 -0.508 1.00 0.00 O ATOM 0 H TYR A 68 4.187 8.195 -2.149 1.00 0.00 H new ATOM 0 HA TYR A 68 5.997 9.092 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.036 8.471 -0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.816 8.759 1.305 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.455 10.344 -2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.946 10.957 2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.207 12.765 -2.404 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.687 13.376 1.788 1.00 0.00 H new ATOM 0 HH TYR A 68 3.362 15.026 0.358 1.00 0.00 H new ATOM 1028 N VAL A 69 5.703 6.068 -0.573 1.00 0.00 N ATOM 1029 CA VAL A 69 5.986 4.709 -0.124 1.00 0.00 C ATOM 1030 C VAL A 69 7.272 4.181 -0.748 1.00 0.00 C ATOM 1031 O VAL A 69 7.862 4.824 -1.614 1.00 0.00 O ATOM 1032 CB VAL A 69 4.828 3.752 -0.471 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.750 3.810 0.600 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.252 4.086 -1.838 1.00 0.00 C ATOM 0 H VAL A 69 5.710 6.188 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 69 6.102 4.750 0.959 1.00 0.00 H new ATOM 0 HB VAL A 69 5.218 2.735 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.941 3.128 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.175 3.518 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.361 4.826 0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.436 3.400 -2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 69 3.876 5.109 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.030 3.988 -2.595 1.00 0.00 H new ATOM 1044 N GLU A 70 7.699 3.004 -0.301 1.00 0.00 N ATOM 1045 CA GLU A 70 8.917 2.389 -0.817 1.00 0.00 C ATOM 1046 C GLU A 70 8.823 0.867 -0.764 1.00 0.00 C ATOM 1047 O GLU A 70 8.382 0.298 0.235 1.00 0.00 O ATOM 1048 CB GLU A 70 10.133 2.865 -0.019 1.00 0.00 C ATOM 1049 CG GLU A 70 10.756 4.140 -0.561 1.00 0.00 C ATOM 1050 CD GLU A 70 12.109 4.437 0.057 1.00 0.00 C ATOM 1051 OE1 GLU A 70 12.866 3.478 0.311 1.00 0.00 O ATOM 1052 OE2 GLU A 70 12.408 5.627 0.288 1.00 0.00 O ATOM 0 H GLU A 70 7.221 2.458 0.416 1.00 0.00 H new ATOM 0 HA GLU A 70 9.034 2.692 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 70 9.836 3.028 1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.885 2.076 -0.015 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.865 4.055 -1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 70 10.083 4.977 -0.373 1.00 0.00 H new ATOM 1059 N SER A 71 9.240 0.215 -1.844 1.00 0.00 N ATOM 1060 CA SER A 71 9.199 -1.240 -1.921 1.00 0.00 C ATOM 1061 C SER A 71 10.156 -1.866 -0.912 1.00 0.00 C ATOM 1062 O SER A 71 11.318 -1.474 -0.817 1.00 0.00 O ATOM 1063 CB SER A 71 9.555 -1.707 -3.335 1.00 0.00 C ATOM 1064 OG SER A 71 10.789 -1.155 -3.758 1.00 0.00 O ATOM 0 H SER A 71 9.610 0.671 -2.678 1.00 0.00 H new ATOM 0 HA SER A 71 8.186 -1.563 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 71 9.613 -2.795 -3.358 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.766 -1.415 -4.028 1.00 0.00 H new ATOM 0 HG SER A 71 10.995 -1.470 -4.663 1.00 0.00 H new ATOM 1070 N ILE A 72 9.658 -2.841 -0.158 1.00 0.00 N ATOM 1071 CA ILE A 72 10.467 -3.521 0.844 1.00 0.00 C ATOM 1072 C ILE A 72 10.687 -4.984 0.473 1.00 0.00 C ATOM 1073 O ILE A 72 11.715 -5.574 0.808 1.00 0.00 O ATOM 1074 CB ILE A 72 9.816 -3.450 2.238 1.00 0.00 C ATOM 1075 CG1 ILE A 72 8.433 -4.103 2.212 1.00 0.00 C ATOM 1076 CG2 ILE A 72 9.716 -2.005 2.702 1.00 0.00 C ATOM 1077 CD1 ILE A 72 7.843 -4.326 3.587 1.00 0.00 C ATOM 0 H ILE A 72 8.697 -3.177 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 72 11.428 -3.007 0.874 1.00 0.00 H new ATOM 0 HB ILE A 72 10.442 -3.996 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 72 7.755 -3.476 1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.502 -5.060 1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 72 9.254 -1.971 3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 72 10.714 -1.569 2.753 1.00 0.00 H new ATOM 0 HG23 ILE A 72 9.108 -1.438 1.997 1.00 0.00 H new ATOM 0 HD11 ILE A 72 6.862 -4.792 3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 72 8.500 -4.978 4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 72 7.741 -3.369 4.099 1.00 0.00 H new