USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 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 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 139:sc= -0.358 (180deg=-2.11!) 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+ 180:sc= 0 (180deg=0) 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 K(o=0,f=-0.81) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 178:sc= 0.199 (180deg=0.197) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN :FLIP amide:sc= -1.69 F(o=-3!,f=-1.7) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 148:sc= -0.0214 (180deg=-0.309) USER MOD Single : A 58 ASN : amide:sc= 0.848 K(o=0.85,f=-0.12) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.253 USER MOD Single : A 67 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.26) 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 -2.205 -10.785 8.444 1.00 0.00 N ATOM 79 CA PRO A 9 -3.535 -10.598 9.034 1.00 0.00 C ATOM 80 C PRO A 9 -4.651 -11.085 8.116 1.00 0.00 C ATOM 81 O PRO A 9 -4.470 -11.243 6.909 1.00 0.00 O ATOM 82 CB PRO A 9 -3.627 -9.083 9.228 1.00 0.00 C ATOM 83 CG PRO A 9 -2.697 -8.513 8.213 1.00 0.00 C ATOM 84 CD PRO A 9 -1.575 -9.506 8.075 1.00 0.00 C ATOM 0 HA PRO A 9 -3.655 -11.168 9.955 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.646 -8.726 9.076 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.335 -8.795 10.238 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.204 -8.362 7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.321 -7.541 8.531 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.182 -9.530 7.059 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.741 -9.264 8.734 1.00 0.00 H new ATOM 92 N PRO A 10 -5.833 -11.330 8.700 1.00 0.00 N ATOM 93 CA PRO A 10 -7.002 -11.802 7.951 1.00 0.00 C ATOM 94 C PRO A 10 -7.570 -10.731 7.025 1.00 0.00 C ATOM 95 O PRO A 10 -8.147 -11.040 5.983 1.00 0.00 O ATOM 96 CB PRO A 10 -8.010 -12.148 9.050 1.00 0.00 C ATOM 97 CG PRO A 10 -7.617 -11.296 10.207 1.00 0.00 C ATOM 98 CD PRO A 10 -6.121 -11.163 10.134 1.00 0.00 C ATOM 0 HA PRO A 10 -6.757 -12.640 7.298 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.031 -11.937 8.732 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.969 -13.207 9.306 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.099 -10.320 10.154 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.923 -11.752 11.149 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.786 -10.193 10.501 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.620 -11.922 10.735 1.00 0.00 H new ATOM 106 N TRP A 11 -7.401 -9.472 7.413 1.00 0.00 N ATOM 107 CA TRP A 11 -7.896 -8.355 6.615 1.00 0.00 C ATOM 108 C TRP A 11 -7.037 -8.151 5.371 1.00 0.00 C ATOM 109 O TRP A 11 -7.431 -7.443 4.444 1.00 0.00 O ATOM 110 CB TRP A 11 -7.916 -7.074 7.452 1.00 0.00 C ATOM 111 CG TRP A 11 -6.569 -6.699 7.995 1.00 0.00 C ATOM 112 CD1 TRP A 11 -6.123 -6.876 9.274 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.497 -6.081 7.276 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.839 -6.404 9.391 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.431 -5.913 8.180 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.334 -5.654 5.954 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -3.220 -5.337 7.805 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.132 -5.081 5.583 1.00 0.00 C ATOM 119 CH2 TRP A 11 -3.088 -4.928 6.505 1.00 0.00 C ATOM 0 H TRP A 11 -6.926 -9.199 8.273 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.912 -8.590 6.297 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.295 -6.255 6.841 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.612 -7.201 8.281 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.695 -7.321 10.074 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.279 -6.417 10.243 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.133 -5.770 5.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.414 -5.217 8.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.995 -4.746 4.566 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.160 -4.478 6.184 1.00 0.00 H new ATOM 130 N ALA A 12 -5.865 -8.777 5.357 1.00 0.00 N ATOM 131 CA ALA A 12 -4.953 -8.664 4.226 1.00 0.00 C ATOM 132 C ALA A 12 -5.420 -9.527 3.058 1.00 0.00 C ATOM 133 O ALA A 12 -5.953 -10.623 3.236 1.00 0.00 O ATOM 134 CB ALA A 12 -3.544 -9.057 4.643 1.00 0.00 C ATOM 0 H ALA A 12 -5.525 -9.367 6.116 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.947 -7.625 3.898 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.873 -8.968 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.204 -8.398 5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.544 -10.087 4.998 1.00 0.00 H new ATOM 140 N PRO A 13 -5.217 -9.022 1.831 1.00 0.00 N ATOM 141 CA PRO A 13 -5.611 -9.731 0.610 1.00 0.00 C ATOM 142 C PRO A 13 -4.751 -10.964 0.352 1.00 0.00 C ATOM 143 O PRO A 13 -3.527 -10.870 0.258 1.00 0.00 O ATOM 144 CB PRO A 13 -5.393 -8.687 -0.490 1.00 0.00 C ATOM 145 CG PRO A 13 -4.356 -7.770 0.059 1.00 0.00 C ATOM 146 CD PRO A 13 -4.587 -7.722 1.543 1.00 0.00 C ATOM 0 HA PRO A 13 -6.633 -10.105 0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.059 -9.153 -1.417 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.315 -8.152 -0.716 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.354 -8.134 -0.168 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.442 -6.777 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.653 -7.597 2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.234 -6.891 1.823 1.00 0.00 H new ATOM 154 N ARG A 14 -5.399 -12.118 0.238 1.00 0.00 N ATOM 155 CA ARG A 14 -4.693 -13.370 -0.008 1.00 0.00 C ATOM 156 C ARG A 14 -3.588 -13.176 -1.041 1.00 0.00 C ATOM 157 O ARG A 14 -2.455 -13.616 -0.842 1.00 0.00 O ATOM 158 CB ARG A 14 -5.670 -14.445 -0.487 1.00 0.00 C ATOM 159 CG ARG A 14 -6.741 -14.795 0.535 1.00 0.00 C ATOM 160 CD ARG A 14 -6.169 -15.610 1.683 1.00 0.00 C ATOM 161 NE ARG A 14 -7.163 -16.505 2.268 1.00 0.00 N ATOM 162 CZ ARG A 14 -7.659 -17.564 1.636 1.00 0.00 C ATOM 163 NH1 ARG A 14 -7.255 -17.857 0.408 1.00 0.00 N ATOM 164 NH2 ARG A 14 -8.562 -18.332 2.233 1.00 0.00 N ATOM 0 H ARG A 14 -6.412 -12.212 0.312 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.239 -13.693 0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.152 -14.104 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.111 -15.346 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.187 -13.880 0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.539 -15.358 0.050 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.321 -16.194 1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.790 -14.937 2.452 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.495 -16.307 3.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.562 -17.269 -0.055 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.637 -18.670 -0.074 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.876 -18.110 3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.942 -19.144 1.747 1.00 0.00 H new ATOM 178 N SER A 15 -3.924 -12.516 -2.143 1.00 0.00 N ATOM 179 CA SER A 15 -2.960 -12.267 -3.210 1.00 0.00 C ATOM 180 C SER A 15 -2.809 -10.771 -3.470 1.00 0.00 C ATOM 181 O SER A 15 -3.730 -9.992 -3.221 1.00 0.00 O ATOM 182 CB SER A 15 -3.393 -12.979 -4.494 1.00 0.00 C ATOM 183 OG SER A 15 -2.303 -13.124 -5.388 1.00 0.00 O ATOM 0 H SER A 15 -4.856 -12.143 -2.322 1.00 0.00 H new ATOM 0 HA SER A 15 -1.995 -12.661 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.801 -13.960 -4.250 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.190 -12.414 -4.976 1.00 0.00 H new ATOM 0 HG SER A 15 -2.604 -13.583 -6.200 1.00 0.00 H new ATOM 189 N TYR A 16 -1.644 -10.378 -3.971 1.00 0.00 N ATOM 190 CA TYR A 16 -1.371 -8.976 -4.262 1.00 0.00 C ATOM 191 C TYR A 16 -0.144 -8.834 -5.157 1.00 0.00 C ATOM 192 O TYR A 16 0.644 -9.769 -5.303 1.00 0.00 O ATOM 193 CB TYR A 16 -1.162 -8.196 -2.963 1.00 0.00 C ATOM 194 CG TYR A 16 -0.183 -8.849 -2.014 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.184 -8.647 -2.148 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.626 -9.668 -0.983 1.00 0.00 C ATOM 197 CE1 TYR A 16 2.083 -9.244 -1.284 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.263 -10.267 -0.113 1.00 0.00 C ATOM 199 CZ TYR A 16 1.616 -10.052 -0.268 1.00 0.00 C ATOM 200 OH TYR A 16 2.508 -10.647 0.596 1.00 0.00 O ATOM 0 H TYR A 16 -0.873 -11.011 -4.184 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.232 -8.566 -4.790 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.808 -7.194 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.122 -8.082 -2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.551 -8.012 -2.941 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.685 -9.839 -0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.144 -9.079 -1.404 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.099 -10.900 0.684 1.00 0.00 H new ATOM 0 HH TYR A 16 2.018 -11.183 1.254 1.00 0.00 H new ATOM 210 N LEU A 17 0.011 -7.658 -5.755 1.00 0.00 N ATOM 211 CA LEU A 17 1.143 -7.391 -6.635 1.00 0.00 C ATOM 212 C LEU A 17 2.455 -7.405 -5.858 1.00 0.00 C ATOM 213 O LEU A 17 3.332 -8.228 -6.118 1.00 0.00 O ATOM 214 CB LEU A 17 0.965 -6.041 -7.332 1.00 0.00 C ATOM 215 CG LEU A 17 -0.038 -6.009 -8.488 1.00 0.00 C ATOM 216 CD1 LEU A 17 -0.265 -4.580 -8.957 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.445 -6.880 -9.638 1.00 0.00 C ATOM 0 H LEU A 17 -0.633 -6.874 -5.647 1.00 0.00 H new ATOM 0 HA LEU A 17 1.180 -8.180 -7.386 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.654 -5.308 -6.587 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.935 -5.719 -7.710 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.988 -6.408 -8.132 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.981 -4.576 -9.779 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.656 -3.984 -8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.679 -4.154 -9.296 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.281 -6.845 -10.451 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.407 -6.512 -9.994 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.555 -7.908 -9.294 1.00 0.00 H new ATOM 229 N GLU A 18 2.580 -6.491 -4.902 1.00 0.00 N ATOM 230 CA GLU A 18 3.783 -6.400 -4.084 1.00 0.00 C ATOM 231 C GLU A 18 3.489 -5.714 -2.754 1.00 0.00 C ATOM 232 O GLU A 18 2.360 -5.294 -2.495 1.00 0.00 O ATOM 233 CB GLU A 18 4.879 -5.636 -4.833 1.00 0.00 C ATOM 234 CG GLU A 18 4.569 -4.161 -5.026 1.00 0.00 C ATOM 235 CD GLU A 18 5.764 -3.376 -5.527 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.886 -3.624 -5.039 1.00 0.00 O ATOM 237 OE2 GLU A 18 5.577 -2.512 -6.410 1.00 0.00 O ATOM 0 H GLU A 18 1.863 -5.803 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 18 4.129 -7.413 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.817 -5.733 -4.286 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.030 -6.098 -5.809 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.747 -4.056 -5.734 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.231 -3.738 -4.080 1.00 0.00 H new ATOM 244 N LYS A 19 4.510 -5.602 -1.913 1.00 0.00 N ATOM 245 CA LYS A 19 4.363 -4.966 -0.608 1.00 0.00 C ATOM 246 C LYS A 19 5.194 -3.689 -0.530 1.00 0.00 C ATOM 247 O LYS A 19 6.257 -3.589 -1.142 1.00 0.00 O ATOM 248 CB LYS A 19 4.784 -5.930 0.502 1.00 0.00 C ATOM 249 CG LYS A 19 4.447 -5.434 1.898 1.00 0.00 C ATOM 250 CD LYS A 19 5.364 -6.047 2.944 1.00 0.00 C ATOM 251 CE LYS A 19 4.988 -7.491 3.236 1.00 0.00 C ATOM 252 NZ LYS A 19 5.453 -8.413 2.161 1.00 0.00 N ATOM 0 H LYS A 19 5.450 -5.944 -2.111 1.00 0.00 H new ATOM 0 HA LYS A 19 3.313 -4.705 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.298 -6.892 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.859 -6.101 0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.532 -4.348 1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.411 -5.679 2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.396 -6.002 2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.311 -5.463 3.863 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.423 -7.794 4.188 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.906 -7.571 3.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.829 -9.283 2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.655 -8.650 1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.200 -7.950 1.606 1.00 0.00 H new ATOM 266 N VAL A 20 4.703 -2.715 0.230 1.00 0.00 N ATOM 267 CA VAL A 20 5.401 -1.446 0.392 1.00 0.00 C ATOM 268 C VAL A 20 5.183 -0.872 1.788 1.00 0.00 C ATOM 269 O VAL A 20 4.226 -1.227 2.474 1.00 0.00 O ATOM 270 CB VAL A 20 4.939 -0.414 -0.653 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.144 -0.949 -2.062 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.481 -0.040 -0.424 1.00 0.00 C ATOM 0 H VAL A 20 3.824 -2.781 0.743 1.00 0.00 H new ATOM 0 HA VAL A 20 6.462 -1.648 0.248 1.00 0.00 H new ATOM 0 HB VAL A 20 5.545 0.485 -0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.811 -0.205 -2.786 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.201 -1.162 -2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.566 -1.864 -2.191 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.171 0.690 -1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.859 -0.931 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.368 0.389 0.571 1.00 0.00 H new ATOM 282 N VAL A 21 6.080 0.017 2.202 1.00 0.00 N ATOM 283 CA VAL A 21 5.986 0.643 3.516 1.00 0.00 C ATOM 284 C VAL A 21 5.983 2.163 3.404 1.00 0.00 C ATOM 285 O VAL A 21 6.808 2.744 2.698 1.00 0.00 O ATOM 286 CB VAL A 21 7.147 0.208 4.429 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.474 0.716 3.884 1.00 0.00 C ATOM 288 CG2 VAL A 21 6.923 0.703 5.850 1.00 0.00 C ATOM 0 H VAL A 21 6.880 0.320 1.647 1.00 0.00 H new ATOM 0 HA VAL A 21 5.045 0.314 3.956 1.00 0.00 H new ATOM 0 HB VAL A 21 7.181 -0.881 4.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.283 0.399 4.542 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.637 0.309 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.453 1.805 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.753 0.386 6.481 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.861 1.791 5.851 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.993 0.287 6.238 1.00 0.00 H new ATOM 298 N ALA A 22 5.052 2.802 4.104 1.00 0.00 N ATOM 299 CA ALA A 22 4.944 4.254 4.083 1.00 0.00 C ATOM 300 C ALA A 22 6.115 4.902 4.814 1.00 0.00 C ATOM 301 O ALA A 22 6.300 4.697 6.014 1.00 0.00 O ATOM 302 CB ALA A 22 3.625 4.694 4.703 1.00 0.00 C ATOM 0 H ALA A 22 4.362 2.336 4.693 1.00 0.00 H new ATOM 0 HA ALA A 22 4.972 4.581 3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.557 5.782 4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.797 4.267 4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.575 4.348 5.736 1.00 0.00 H new ATOM 308 N ILE A 23 6.903 5.684 4.083 1.00 0.00 N ATOM 309 CA ILE A 23 8.056 6.361 4.664 1.00 0.00 C ATOM 310 C ILE A 23 7.730 7.812 5.001 1.00 0.00 C ATOM 311 O ILE A 23 8.467 8.472 5.733 1.00 0.00 O ATOM 312 CB ILE A 23 9.267 6.328 3.711 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.897 6.947 2.362 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.757 4.899 3.527 1.00 0.00 C ATOM 315 CD1 ILE A 23 10.077 7.108 1.428 1.00 0.00 C ATOM 0 H ILE A 23 6.764 5.864 3.089 1.00 0.00 H new ATOM 0 HA ILE A 23 8.308 5.825 5.579 1.00 0.00 H new ATOM 0 HB ILE A 23 10.074 6.914 4.151 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.144 6.324 1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.442 7.923 2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.612 4.892 2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.054 4.489 4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.956 4.291 3.105 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.741 7.553 0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.822 7.756 1.891 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.519 6.132 1.229 1.00 0.00 H new ATOM 327 N TYR A 24 6.618 8.302 4.463 1.00 0.00 N ATOM 328 CA TYR A 24 6.193 9.675 4.708 1.00 0.00 C ATOM 329 C TYR A 24 4.695 9.740 4.988 1.00 0.00 C ATOM 330 O TYR A 24 3.926 8.906 4.511 1.00 0.00 O ATOM 331 CB TYR A 24 6.537 10.559 3.507 1.00 0.00 C ATOM 332 CG TYR A 24 8.021 10.655 3.231 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.897 11.136 4.197 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.546 10.265 2.006 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.252 11.226 3.949 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.900 10.350 1.751 1.00 0.00 C ATOM 337 CZ TYR A 24 10.750 10.832 2.725 1.00 0.00 C ATOM 338 OH TYR A 24 12.100 10.919 2.474 1.00 0.00 O ATOM 0 H TYR A 24 5.996 7.769 3.855 1.00 0.00 H new ATOM 0 HA TYR A 24 6.725 10.042 5.586 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.036 10.166 2.622 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.142 11.560 3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.511 11.444 5.157 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.884 9.889 1.240 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.919 11.603 4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.292 10.041 0.793 1.00 0.00 H new ATOM 0 HH TYR A 24 12.285 10.601 1.566 1.00 0.00 H new ATOM 348 N ASP A 25 4.287 10.738 5.764 1.00 0.00 N ATOM 349 CA ASP A 25 2.881 10.915 6.108 1.00 0.00 C ATOM 350 C ASP A 25 2.116 11.553 4.953 1.00 0.00 C ATOM 351 O ASP A 25 2.370 12.700 4.585 1.00 0.00 O ATOM 352 CB ASP A 25 2.744 11.777 7.364 1.00 0.00 C ATOM 353 CG ASP A 25 3.250 13.190 7.155 1.00 0.00 C ATOM 354 OD1 ASP A 25 4.458 13.425 7.362 1.00 0.00 O ATOM 355 OD2 ASP A 25 2.436 14.061 6.781 1.00 0.00 O ATOM 0 H ASP A 25 4.911 11.437 6.167 1.00 0.00 H new ATOM 0 HA ASP A 25 2.455 9.931 6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.697 11.810 7.666 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.297 11.314 8.181 1.00 0.00 H new ATOM 360 N TYR A 26 1.177 10.804 4.386 1.00 0.00 N ATOM 361 CA TYR A 26 0.377 11.294 3.270 1.00 0.00 C ATOM 362 C TYR A 26 -1.086 11.445 3.674 1.00 0.00 C ATOM 363 O TYR A 26 -1.591 10.697 4.513 1.00 0.00 O ATOM 364 CB TYR A 26 0.494 10.347 2.076 1.00 0.00 C ATOM 365 CG TYR A 26 -0.276 10.808 0.859 1.00 0.00 C ATOM 366 CD1 TYR A 26 0.037 12.003 0.224 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.319 10.047 0.343 1.00 0.00 C ATOM 368 CE1 TYR A 26 -0.666 12.429 -0.886 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.026 10.464 -0.768 1.00 0.00 C ATOM 370 CZ TYR A 26 -1.696 11.656 -1.378 1.00 0.00 C ATOM 371 OH TYR A 26 -2.397 12.076 -2.486 1.00 0.00 O ATOM 0 H TYR A 26 0.951 9.854 4.681 1.00 0.00 H new ATOM 0 HA TYR A 26 0.759 12.274 2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.546 10.239 1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.136 9.360 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.845 12.610 0.605 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.581 9.114 0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.410 13.362 -1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.833 9.860 -1.157 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.089 11.417 -2.704 1.00 0.00 H new ATOM 381 N THR A 27 -1.764 12.416 3.070 1.00 0.00 N ATOM 382 CA THR A 27 -3.168 12.665 3.365 1.00 0.00 C ATOM 383 C THR A 27 -4.028 12.515 2.116 1.00 0.00 C ATOM 384 O THR A 27 -3.935 13.316 1.186 1.00 0.00 O ATOM 385 CB THR A 27 -3.378 14.074 3.953 1.00 0.00 C ATOM 386 OG1 THR A 27 -2.531 14.260 5.091 1.00 0.00 O ATOM 387 CG2 THR A 27 -4.830 14.282 4.354 1.00 0.00 C ATOM 0 H THR A 27 -1.362 13.043 2.373 1.00 0.00 H new ATOM 0 HA THR A 27 -3.472 11.922 4.103 1.00 0.00 H new ATOM 0 HB THR A 27 -3.122 14.806 3.187 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.669 15.158 5.458 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.954 15.283 4.766 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.469 14.169 3.478 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.109 13.543 5.105 1.00 0.00 H new ATOM 395 N LYS A 28 -4.867 11.484 2.100 1.00 0.00 N ATOM 396 CA LYS A 28 -5.746 11.230 0.965 1.00 0.00 C ATOM 397 C LYS A 28 -6.646 12.430 0.694 1.00 0.00 C ATOM 398 O LYS A 28 -7.196 13.027 1.620 1.00 0.00 O ATOM 399 CB LYS A 28 -6.599 9.986 1.225 1.00 0.00 C ATOM 400 CG LYS A 28 -7.385 10.046 2.523 1.00 0.00 C ATOM 401 CD LYS A 28 -8.416 8.933 2.604 1.00 0.00 C ATOM 402 CE LYS A 28 -9.554 9.295 3.544 1.00 0.00 C ATOM 403 NZ LYS A 28 -9.195 9.050 4.969 1.00 0.00 N ATOM 0 H LYS A 28 -4.956 10.811 2.861 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.124 11.060 0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.294 9.853 0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.952 9.109 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.700 9.971 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.884 11.012 2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.814 8.732 1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.937 8.016 2.947 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.815 10.345 3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.438 8.711 3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.997 9.309 5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.970 8.043 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.367 9.626 5.222 1.00 0.00 H new ATOM 417 N ASP A 29 -6.794 12.777 -0.579 1.00 0.00 N ATOM 418 CA ASP A 29 -7.631 13.905 -0.973 1.00 0.00 C ATOM 419 C ASP A 29 -9.106 13.514 -0.971 1.00 0.00 C ATOM 420 O ASP A 29 -9.984 14.365 -0.832 1.00 0.00 O ATOM 421 CB ASP A 29 -7.226 14.410 -2.359 1.00 0.00 C ATOM 422 CG ASP A 29 -7.784 15.787 -2.659 1.00 0.00 C ATOM 423 OD1 ASP A 29 -9.024 15.930 -2.690 1.00 0.00 O ATOM 424 OD2 ASP A 29 -6.980 16.721 -2.862 1.00 0.00 O ATOM 0 H ASP A 29 -6.345 12.293 -1.357 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.484 14.705 -0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.139 14.439 -2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.575 13.707 -3.115 1.00 0.00 H new ATOM 429 N LYS A 30 -9.370 12.221 -1.128 1.00 0.00 N ATOM 430 CA LYS A 30 -10.737 11.716 -1.145 1.00 0.00 C ATOM 431 C LYS A 30 -10.781 10.251 -0.726 1.00 0.00 C ATOM 432 O LYS A 30 -9.748 9.644 -0.448 1.00 0.00 O ATOM 433 CB LYS A 30 -11.345 11.877 -2.539 1.00 0.00 C ATOM 434 CG LYS A 30 -10.583 11.137 -3.625 1.00 0.00 C ATOM 435 CD LYS A 30 -10.888 11.699 -5.004 1.00 0.00 C ATOM 436 CE LYS A 30 -9.940 11.141 -6.054 1.00 0.00 C ATOM 437 NZ LYS A 30 -9.846 12.031 -7.245 1.00 0.00 N ATOM 0 H LYS A 30 -8.654 11.504 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.321 12.297 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.374 11.519 -2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.381 12.937 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.513 11.207 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.844 10.079 -3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.916 11.460 -5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.809 12.786 -4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.950 11.012 -5.618 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.282 10.154 -6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.190 11.616 -7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.787 12.134 -7.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.495 12.966 -6.953 1.00 0.00 H new ATOM 451 N GLU A 31 -11.984 9.687 -0.685 1.00 0.00 N ATOM 452 CA GLU A 31 -12.161 8.292 -0.301 1.00 0.00 C ATOM 453 C GLU A 31 -11.328 7.372 -1.189 1.00 0.00 C ATOM 454 O GLU A 31 -10.693 6.434 -0.709 1.00 0.00 O ATOM 455 CB GLU A 31 -13.637 7.899 -0.385 1.00 0.00 C ATOM 456 CG GLU A 31 -14.245 8.106 -1.762 1.00 0.00 C ATOM 457 CD GLU A 31 -15.758 8.207 -1.722 1.00 0.00 C ATOM 458 OE1 GLU A 31 -16.375 7.551 -0.858 1.00 0.00 O ATOM 459 OE2 GLU A 31 -16.325 8.943 -2.558 1.00 0.00 O ATOM 0 H GLU A 31 -12.850 10.175 -0.913 1.00 0.00 H new ATOM 0 HA GLU A 31 -11.821 8.181 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.742 6.851 -0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.201 8.481 0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.835 9.015 -2.203 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.957 7.279 -2.411 1.00 0.00 H new ATOM 466 N ASP A 32 -11.338 7.650 -2.489 1.00 0.00 N ATOM 467 CA ASP A 32 -10.582 6.849 -3.446 1.00 0.00 C ATOM 468 C ASP A 32 -9.157 6.614 -2.956 1.00 0.00 C ATOM 469 O ASP A 32 -8.587 5.545 -3.165 1.00 0.00 O ATOM 470 CB ASP A 32 -10.558 7.537 -4.812 1.00 0.00 C ATOM 471 CG ASP A 32 -11.926 7.582 -5.462 1.00 0.00 C ATOM 472 OD1 ASP A 32 -12.935 7.548 -4.727 1.00 0.00 O ATOM 473 OD2 ASP A 32 -11.989 7.652 -6.707 1.00 0.00 O ATOM 0 H ASP A 32 -11.860 8.422 -2.903 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.076 5.882 -3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.180 8.553 -4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.864 7.011 -5.468 1.00 0.00 H new ATOM 478 N GLU A 33 -8.588 7.623 -2.303 1.00 0.00 N ATOM 479 CA GLU A 33 -7.229 7.526 -1.785 1.00 0.00 C ATOM 480 C GLU A 33 -7.223 6.918 -0.384 1.00 0.00 C ATOM 481 O GLU A 33 -8.277 6.630 0.185 1.00 0.00 O ATOM 482 CB GLU A 33 -6.572 8.908 -1.755 1.00 0.00 C ATOM 483 CG GLU A 33 -5.842 9.263 -3.040 1.00 0.00 C ATOM 484 CD GLU A 33 -6.765 9.852 -4.089 1.00 0.00 C ATOM 485 OE1 GLU A 33 -7.487 9.075 -4.748 1.00 0.00 O ATOM 486 OE2 GLU A 33 -6.765 11.090 -4.253 1.00 0.00 O ATOM 0 H GLU A 33 -9.047 8.516 -2.121 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.660 6.874 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.337 9.660 -1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.868 8.948 -0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.048 9.976 -2.818 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.365 8.369 -3.442 1.00 0.00 H new ATOM 493 N LEU A 34 -6.028 6.724 0.164 1.00 0.00 N ATOM 494 CA LEU A 34 -5.883 6.149 1.496 1.00 0.00 C ATOM 495 C LEU A 34 -4.995 7.025 2.374 1.00 0.00 C ATOM 496 O LEU A 34 -4.125 7.739 1.877 1.00 0.00 O ATOM 497 CB LEU A 34 -5.296 4.740 1.405 1.00 0.00 C ATOM 498 CG LEU A 34 -5.714 3.765 2.505 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.618 2.329 2.013 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.858 3.962 3.748 1.00 0.00 C ATOM 0 H LEU A 34 -5.147 6.956 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.873 6.095 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.578 4.313 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.209 4.820 1.412 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.752 3.969 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.920 1.650 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.275 2.194 1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.590 2.112 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.170 3.259 4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.811 3.787 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.979 4.981 4.115 1.00 0.00 H new ATOM 512 N SER A 35 -5.219 6.965 3.683 1.00 0.00 N ATOM 513 CA SER A 35 -4.442 7.754 4.630 1.00 0.00 C ATOM 514 C SER A 35 -3.498 6.864 5.432 1.00 0.00 C ATOM 515 O SER A 35 -3.864 5.763 5.845 1.00 0.00 O ATOM 516 CB SER A 35 -5.371 8.515 5.577 1.00 0.00 C ATOM 517 OG SER A 35 -5.729 7.717 6.691 1.00 0.00 O ATOM 0 H SER A 35 -5.934 6.377 4.112 1.00 0.00 H new ATOM 0 HA SER A 35 -3.846 8.470 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.879 9.425 5.921 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.270 8.821 5.041 1.00 0.00 H new ATOM 0 HG SER A 35 -6.322 8.227 7.282 1.00 0.00 H new ATOM 523 N PHE A 36 -2.280 7.349 5.650 1.00 0.00 N ATOM 524 CA PHE A 36 -1.281 6.598 6.400 1.00 0.00 C ATOM 525 C PHE A 36 -0.120 7.497 6.813 1.00 0.00 C ATOM 526 O PHE A 36 0.158 8.504 6.162 1.00 0.00 O ATOM 527 CB PHE A 36 -0.761 5.424 5.568 1.00 0.00 C ATOM 528 CG PHE A 36 -0.306 5.821 4.193 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.990 6.264 3.979 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.172 5.748 3.115 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.411 6.630 2.715 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.757 6.113 1.848 1.00 0.00 C ATOM 533 CZ PHE A 36 0.538 6.554 1.648 1.00 0.00 C ATOM 0 H PHE A 36 -1.961 8.259 5.318 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.757 6.212 7.302 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.069 4.954 6.096 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.548 4.675 5.480 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.678 6.324 4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.184 5.402 3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.423 6.975 2.562 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.443 6.054 1.016 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.866 6.838 0.659 1.00 0.00 H new ATOM 543 N GLN A 37 0.552 7.127 7.899 1.00 0.00 N ATOM 544 CA GLN A 37 1.682 7.901 8.398 1.00 0.00 C ATOM 545 C GLN A 37 2.985 7.123 8.247 1.00 0.00 C ATOM 546 O GLN A 37 2.973 5.918 7.999 1.00 0.00 O ATOM 547 CB GLN A 37 1.464 8.272 9.867 1.00 0.00 C ATOM 548 CG GLN A 37 0.209 9.096 10.106 1.00 0.00 C ATOM 549 CD GLN A 37 -0.009 9.416 11.571 1.00 0.00 C ATOM 550 OE1 GLN A 37 0.418 8.669 12.452 1.00 0.00 O ATOM 551 NE2 GLN A 37 -0.676 10.533 11.841 1.00 0.00 N ATOM 0 H GLN A 37 0.333 6.297 8.449 1.00 0.00 H new ATOM 0 HA GLN A 37 1.754 8.813 7.806 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.407 7.359 10.459 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.329 8.831 10.224 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.277 10.026 9.541 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.656 8.553 9.724 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.012 11.123 11.080 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.852 10.801 12.809 1.00 0.00 H new ATOM 560 N GLU A 38 4.107 7.822 8.396 1.00 0.00 N ATOM 561 CA GLU A 38 5.417 7.195 8.275 1.00 0.00 C ATOM 562 C GLU A 38 5.516 5.960 9.167 1.00 0.00 C ATOM 563 O GLU A 38 5.623 6.070 10.387 1.00 0.00 O ATOM 564 CB GLU A 38 6.519 8.192 8.642 1.00 0.00 C ATOM 565 CG GLU A 38 7.841 7.532 8.999 1.00 0.00 C ATOM 566 CD GLU A 38 8.858 8.520 9.537 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.556 9.193 10.545 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.956 8.618 8.950 1.00 0.00 O ATOM 0 H GLU A 38 4.134 8.821 8.600 1.00 0.00 H new ATOM 0 HA GLU A 38 5.547 6.884 7.239 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.676 8.872 7.805 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.185 8.797 9.485 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.666 6.755 9.743 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.249 7.041 8.115 1.00 0.00 H new ATOM 575 N GLY A 39 5.476 4.784 8.547 1.00 0.00 N ATOM 576 CA GLY A 39 5.562 3.546 9.298 1.00 0.00 C ATOM 577 C GLY A 39 4.306 2.705 9.173 1.00 0.00 C ATOM 578 O GLY A 39 3.786 2.204 10.170 1.00 0.00 O ATOM 0 H GLY A 39 5.386 4.667 7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.418 2.970 8.947 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.740 3.773 10.349 1.00 0.00 H new ATOM 582 N ALA A 40 3.818 2.552 7.948 1.00 0.00 N ATOM 583 CA ALA A 40 2.617 1.766 7.697 1.00 0.00 C ATOM 584 C ALA A 40 2.746 0.961 6.408 1.00 0.00 C ATOM 585 O ALA A 40 2.887 1.526 5.323 1.00 0.00 O ATOM 586 CB ALA A 40 1.397 2.673 7.634 1.00 0.00 C ATOM 0 H ALA A 40 4.236 2.962 7.113 1.00 0.00 H new ATOM 0 HA ALA A 40 2.493 1.064 8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.507 2.073 7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.286 3.200 8.582 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.523 3.397 6.829 1.00 0.00 H new ATOM 592 N ILE A 41 2.698 -0.362 6.536 1.00 0.00 N ATOM 593 CA ILE A 41 2.811 -1.243 5.380 1.00 0.00 C ATOM 594 C ILE A 41 1.479 -1.359 4.646 1.00 0.00 C ATOM 595 O ILE A 41 0.414 -1.303 5.260 1.00 0.00 O ATOM 596 CB ILE A 41 3.282 -2.650 5.791 1.00 0.00 C ATOM 597 CG1 ILE A 41 4.710 -2.594 6.338 1.00 0.00 C ATOM 598 CG2 ILE A 41 3.201 -3.603 4.606 1.00 0.00 C ATOM 599 CD1 ILE A 41 4.792 -2.079 7.757 1.00 0.00 C ATOM 0 H ILE A 41 2.582 -0.846 7.427 1.00 0.00 H new ATOM 0 HA ILE A 41 3.552 -0.800 4.715 1.00 0.00 H new ATOM 0 HB ILE A 41 2.625 -3.021 6.578 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.146 -3.592 6.296 1.00 0.00 H new ATOM 0 HG13 ILE A 41 5.313 -1.955 5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.537 -4.594 4.912 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.170 -3.662 4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.837 -3.237 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.833 -2.066 8.080 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.386 -1.068 7.801 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.216 -2.731 8.414 1.00 0.00 H new ATOM 611 N ILE A 42 1.547 -1.525 3.330 1.00 0.00 N ATOM 612 CA ILE A 42 0.348 -1.653 2.512 1.00 0.00 C ATOM 613 C ILE A 42 0.556 -2.657 1.384 1.00 0.00 C ATOM 614 O ILE A 42 1.570 -2.625 0.689 1.00 0.00 O ATOM 615 CB ILE A 42 -0.068 -0.299 1.907 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.173 0.764 3.005 1.00 0.00 C ATOM 617 CG2 ILE A 42 -1.390 -0.433 1.165 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.186 2.180 2.475 1.00 0.00 C ATOM 0 H ILE A 42 2.421 -1.574 2.807 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.445 -2.008 3.170 1.00 0.00 H new ATOM 0 HB ILE A 42 0.696 0.014 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.082 0.592 3.581 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.666 0.649 3.692 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.670 0.532 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.284 -1.163 0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.164 -0.765 1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.262 2.879 3.308 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.735 2.371 1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.040 2.312 1.811 1.00 0.00 H new ATOM 630 N TYR A 43 -0.415 -3.548 1.207 1.00 0.00 N ATOM 631 CA TYR A 43 -0.339 -4.564 0.165 1.00 0.00 C ATOM 632 C TYR A 43 -0.884 -4.030 -1.156 1.00 0.00 C ATOM 633 O TYR A 43 -2.088 -3.812 -1.302 1.00 0.00 O ATOM 634 CB TYR A 43 -1.116 -5.813 0.582 1.00 0.00 C ATOM 635 CG TYR A 43 -0.591 -6.458 1.846 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.626 -7.127 1.852 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.314 -6.400 3.030 1.00 0.00 C ATOM 638 CE1 TYR A 43 1.109 -7.719 3.004 1.00 0.00 C ATOM 639 CE2 TYR A 43 -0.837 -6.986 4.186 1.00 0.00 C ATOM 640 CZ TYR A 43 0.373 -7.645 4.169 1.00 0.00 C ATOM 641 OH TYR A 43 0.851 -8.233 5.319 1.00 0.00 O ATOM 0 H TYR A 43 -1.263 -3.586 1.772 1.00 0.00 H new ATOM 0 HA TYR A 43 0.710 -4.827 0.026 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.163 -5.548 0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.081 -6.540 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.204 -7.186 0.942 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.265 -5.888 3.047 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.057 -8.236 2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.410 -6.928 5.100 1.00 0.00 H new ATOM 0 HH TYR A 43 0.214 -8.089 6.049 1.00 0.00 H new ATOM 651 N VAL A 44 0.009 -3.821 -2.117 1.00 0.00 N ATOM 652 CA VAL A 44 -0.380 -3.313 -3.427 1.00 0.00 C ATOM 653 C VAL A 44 -1.029 -4.408 -4.270 1.00 0.00 C ATOM 654 O VAL A 44 -0.438 -5.464 -4.493 1.00 0.00 O ATOM 655 CB VAL A 44 0.829 -2.741 -4.191 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.428 -2.341 -5.603 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.422 -1.559 -3.440 1.00 0.00 C ATOM 0 H VAL A 44 1.009 -3.996 -2.013 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.101 -2.514 -3.255 1.00 0.00 H new ATOM 0 HB VAL A 44 1.592 -3.516 -4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.295 -1.939 -6.127 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.054 -3.215 -6.136 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.353 -1.582 -5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.275 -1.167 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.668 -0.779 -3.335 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.749 -1.883 -2.452 1.00 0.00 H new ATOM 667 N ILE A 45 -2.246 -4.146 -4.735 1.00 0.00 N ATOM 668 CA ILE A 45 -2.973 -5.107 -5.552 1.00 0.00 C ATOM 669 C ILE A 45 -3.315 -4.520 -6.918 1.00 0.00 C ATOM 670 O ILE A 45 -3.521 -5.251 -7.887 1.00 0.00 O ATOM 671 CB ILE A 45 -4.272 -5.566 -4.863 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.026 -4.363 -4.295 1.00 0.00 C ATOM 673 CG2 ILE A 45 -3.961 -6.569 -3.762 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.364 -4.720 -3.686 1.00 0.00 C ATOM 0 H ILE A 45 -2.748 -3.276 -4.559 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.318 -5.968 -5.682 1.00 0.00 H new ATOM 0 HB ILE A 45 -4.906 -6.053 -5.604 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.408 -3.882 -3.537 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.181 -3.633 -5.090 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -4.889 -6.884 -3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.461 -7.437 -4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.310 -6.105 -3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.842 -3.818 -3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.000 -5.174 -4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.215 -5.426 -2.869 1.00 0.00 H new ATOM 686 N LYS A 46 -3.374 -3.195 -6.986 1.00 0.00 N ATOM 687 CA LYS A 46 -3.690 -2.506 -8.232 1.00 0.00 C ATOM 688 C LYS A 46 -2.654 -1.428 -8.536 1.00 0.00 C ATOM 689 O LYS A 46 -2.119 -0.793 -7.625 1.00 0.00 O ATOM 690 CB LYS A 46 -5.085 -1.880 -8.156 1.00 0.00 C ATOM 691 CG LYS A 46 -5.788 -1.795 -9.499 1.00 0.00 C ATOM 692 CD LYS A 46 -5.485 -0.483 -10.204 1.00 0.00 C ATOM 693 CE LYS A 46 -6.108 -0.438 -11.590 1.00 0.00 C ATOM 694 NZ LYS A 46 -6.049 0.926 -12.183 1.00 0.00 N ATOM 0 H LYS A 46 -3.207 -2.576 -6.193 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.672 -3.241 -9.037 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.699 -2.464 -7.470 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.002 -0.878 -7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.475 -2.628 -10.128 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.864 -1.892 -9.354 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.862 0.347 -9.607 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.406 -0.353 -10.285 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.590 -1.140 -12.243 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.147 -0.763 -11.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.453 0.906 -13.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.593 1.586 -11.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.059 1.241 -12.232 1.00 0.00 H new ATOM 708 N LYS A 47 -2.376 -1.225 -9.819 1.00 0.00 N ATOM 709 CA LYS A 47 -1.406 -0.222 -10.243 1.00 0.00 C ATOM 710 C LYS A 47 -2.039 0.773 -11.209 1.00 0.00 C ATOM 711 O LYS A 47 -3.076 0.494 -11.811 1.00 0.00 O ATOM 712 CB LYS A 47 -0.201 -0.894 -10.902 1.00 0.00 C ATOM 713 CG LYS A 47 0.854 -1.359 -9.914 1.00 0.00 C ATOM 714 CD LYS A 47 2.203 -1.557 -10.587 1.00 0.00 C ATOM 715 CE LYS A 47 3.011 -0.267 -10.604 1.00 0.00 C ATOM 716 NZ LYS A 47 4.264 -0.411 -11.395 1.00 0.00 N ATOM 0 H LYS A 47 -2.809 -1.742 -10.584 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.072 0.320 -9.359 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.546 -1.750 -11.482 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.254 -0.196 -11.604 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.951 -0.627 -9.113 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.535 -2.294 -9.454 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.763 -2.331 -10.062 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.054 -1.908 -11.608 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.406 0.536 -11.025 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.257 0.021 -9.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.787 0.488 -11.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.853 -1.160 -10.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.028 -0.662 -12.376 1.00 0.00 H new ATOM 730 N ASN A 48 -1.409 1.934 -11.356 1.00 0.00 N ATOM 731 CA ASN A 48 -1.911 2.970 -12.251 1.00 0.00 C ATOM 732 C ASN A 48 -0.807 3.469 -13.178 1.00 0.00 C ATOM 733 O ASN A 48 0.305 2.941 -13.177 1.00 0.00 O ATOM 734 CB ASN A 48 -2.482 4.137 -11.445 1.00 0.00 C ATOM 735 CG ASN A 48 -3.842 3.819 -10.851 1.00 0.00 C ATOM 736 OD1 ASN A 48 -3.890 2.809 -9.991 1.00 0.00 O flip ATOM 737 ND2 ASN A 48 -4.835 4.476 -11.163 1.00 0.00 N flip ATOM 0 H ASN A 48 -0.549 2.181 -10.866 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.704 2.536 -12.860 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.790 4.395 -10.643 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.565 5.013 -12.088 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.750 5.244 -11.829 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -5.743 4.252 -10.756 1.00 0.00 H new ATOM 744 N ASP A 49 -1.122 4.489 -13.967 1.00 0.00 N ATOM 745 CA ASP A 49 -0.157 5.062 -14.899 1.00 0.00 C ATOM 746 C ASP A 49 0.375 6.394 -14.378 1.00 0.00 C ATOM 747 O ASP A 49 1.491 6.799 -14.708 1.00 0.00 O ATOM 748 CB ASP A 49 -0.796 5.257 -16.274 1.00 0.00 C ATOM 749 CG ASP A 49 -0.770 3.994 -17.109 1.00 0.00 C ATOM 750 OD1 ASP A 49 0.331 3.592 -17.544 1.00 0.00 O ATOM 751 OD2 ASP A 49 -1.849 3.403 -17.328 1.00 0.00 O ATOM 0 H ASP A 49 -2.038 4.937 -13.981 1.00 0.00 H new ATOM 0 HA ASP A 49 0.678 4.368 -14.991 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.828 5.585 -16.148 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.272 6.051 -16.806 1.00 0.00 H new ATOM 756 N ASP A 50 -0.428 7.070 -13.565 1.00 0.00 N ATOM 757 CA ASP A 50 -0.038 8.355 -12.999 1.00 0.00 C ATOM 758 C ASP A 50 0.454 8.191 -11.565 1.00 0.00 C ATOM 759 O ASP A 50 0.159 9.013 -10.698 1.00 0.00 O ATOM 760 CB ASP A 50 -1.213 9.332 -13.039 1.00 0.00 C ATOM 761 CG ASP A 50 -0.833 10.717 -12.551 1.00 0.00 C ATOM 762 OD1 ASP A 50 0.142 11.285 -13.083 1.00 0.00 O ATOM 763 OD2 ASP A 50 -1.511 11.231 -11.636 1.00 0.00 O ATOM 0 H ASP A 50 -1.354 6.749 -13.283 1.00 0.00 H new ATOM 0 HA ASP A 50 0.778 8.755 -13.600 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.590 9.400 -14.059 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.025 8.944 -12.425 1.00 0.00 H new ATOM 768 N GLY A 51 1.207 7.122 -11.321 1.00 0.00 N ATOM 769 CA GLY A 51 1.727 6.868 -9.990 1.00 0.00 C ATOM 770 C GLY A 51 0.629 6.731 -8.955 1.00 0.00 C ATOM 771 O GLY A 51 0.363 7.663 -8.195 1.00 0.00 O ATOM 0 H GLY A 51 1.466 6.427 -12.022 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.324 5.956 -10.005 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.394 7.681 -9.702 1.00 0.00 H new ATOM 775 N TRP A 52 -0.013 5.569 -8.925 1.00 0.00 N ATOM 776 CA TRP A 52 -1.091 5.315 -7.975 1.00 0.00 C ATOM 777 C TRP A 52 -1.358 3.819 -7.844 1.00 0.00 C ATOM 778 O TRP A 52 -1.783 3.169 -8.798 1.00 0.00 O ATOM 779 CB TRP A 52 -2.366 6.037 -8.415 1.00 0.00 C ATOM 780 CG TRP A 52 -2.243 7.529 -8.389 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.955 8.348 -9.445 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.401 8.383 -7.250 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.926 9.658 -9.031 1.00 0.00 N ATOM 784 CE2 TRP A 52 -2.197 9.706 -7.689 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.697 8.158 -5.903 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -2.278 10.796 -6.828 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.778 9.242 -5.049 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.569 10.548 -5.514 1.00 0.00 C ATOM 0 H TRP A 52 0.194 4.788 -9.547 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.783 5.697 -7.002 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.625 5.719 -9.425 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.188 5.736 -7.765 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.776 8.014 -10.457 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.734 10.464 -9.626 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.860 7.155 -5.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.117 11.803 -7.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.006 9.080 -4.006 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.639 11.374 -4.822 1.00 0.00 H new ATOM 799 N TYR A 53 -1.107 3.282 -6.655 1.00 0.00 N ATOM 800 CA TYR A 53 -1.319 1.861 -6.398 1.00 0.00 C ATOM 801 C TYR A 53 -2.400 1.654 -5.344 1.00 0.00 C ATOM 802 O TYR A 53 -2.444 2.359 -4.337 1.00 0.00 O ATOM 803 CB TYR A 53 -0.015 1.204 -5.944 1.00 0.00 C ATOM 804 CG TYR A 53 1.198 1.664 -6.720 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.140 1.842 -8.097 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.402 1.922 -6.077 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.246 2.262 -8.810 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.513 2.343 -6.781 1.00 0.00 C ATOM 809 CZ TYR A 53 3.430 2.511 -8.148 1.00 0.00 C ATOM 810 OH TYR A 53 4.535 2.931 -8.855 1.00 0.00 O ATOM 0 H TYR A 53 -0.757 3.808 -5.854 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.649 1.395 -7.326 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.139 1.416 -4.886 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.110 0.123 -6.042 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.214 1.649 -8.619 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.470 1.791 -5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.184 2.395 -9.880 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.441 2.540 -6.265 1.00 0.00 H new ATOM 0 HH TYR A 53 5.286 3.063 -8.240 1.00 0.00 H new ATOM 820 N GLU A 54 -3.273 0.679 -5.584 1.00 0.00 N ATOM 821 CA GLU A 54 -4.356 0.378 -4.655 1.00 0.00 C ATOM 822 C GLU A 54 -3.925 -0.677 -3.642 1.00 0.00 C ATOM 823 O GLU A 54 -3.461 -1.755 -4.011 1.00 0.00 O ATOM 824 CB GLU A 54 -5.592 -0.104 -5.416 1.00 0.00 C ATOM 825 CG GLU A 54 -6.847 -0.168 -4.562 1.00 0.00 C ATOM 826 CD GLU A 54 -7.620 1.136 -4.560 1.00 0.00 C ATOM 827 OE1 GLU A 54 -8.441 1.342 -5.477 1.00 0.00 O ATOM 828 OE2 GLU A 54 -7.400 1.953 -3.640 1.00 0.00 O ATOM 0 H GLU A 54 -3.251 0.085 -6.413 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.604 1.293 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.771 0.562 -6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.392 -1.093 -5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.491 -0.967 -4.929 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.573 -0.425 -3.539 1.00 0.00 H new ATOM 835 N GLY A 55 -4.083 -0.359 -2.360 1.00 0.00 N ATOM 836 CA GLY A 55 -3.706 -1.290 -1.313 1.00 0.00 C ATOM 837 C GLY A 55 -4.710 -1.325 -0.178 1.00 0.00 C ATOM 838 O GLY A 55 -5.582 -0.460 -0.085 1.00 0.00 O ATOM 0 H GLY A 55 -4.465 0.527 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.608 -2.289 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.728 -1.013 -0.920 1.00 0.00 H new ATOM 842 N VAL A 56 -4.589 -2.327 0.687 1.00 0.00 N ATOM 843 CA VAL A 56 -5.494 -2.471 1.821 1.00 0.00 C ATOM 844 C VAL A 56 -4.763 -2.245 3.140 1.00 0.00 C ATOM 845 O VAL A 56 -3.741 -2.876 3.410 1.00 0.00 O ATOM 846 CB VAL A 56 -6.150 -3.864 1.843 1.00 0.00 C ATOM 847 CG1 VAL A 56 -6.991 -4.040 3.098 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.993 -4.074 0.593 1.00 0.00 C ATOM 0 H VAL A 56 -3.873 -3.051 0.624 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.270 -1.714 1.704 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.362 -4.617 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.446 -5.030 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.357 -3.935 3.978 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.773 -3.281 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.450 -5.063 0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.774 -3.315 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.360 -3.994 -0.291 1.00 0.00 H new ATOM 858 N MET A 57 -5.294 -1.343 3.958 1.00 0.00 N ATOM 859 CA MET A 57 -4.693 -1.035 5.250 1.00 0.00 C ATOM 860 C MET A 57 -5.749 -1.010 6.349 1.00 0.00 C ATOM 861 O MET A 57 -6.555 -0.083 6.427 1.00 0.00 O ATOM 862 CB MET A 57 -3.968 0.310 5.192 1.00 0.00 C ATOM 863 CG MET A 57 -2.781 0.403 6.136 1.00 0.00 C ATOM 864 SD MET A 57 -2.161 2.087 6.310 1.00 0.00 S ATOM 865 CE MET A 57 -3.458 2.824 7.302 1.00 0.00 C ATOM 0 H MET A 57 -6.140 -0.812 3.749 1.00 0.00 H new ATOM 0 HA MET A 57 -3.971 -1.818 5.482 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.625 0.485 4.172 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.675 1.105 5.431 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.071 0.024 7.116 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.980 -0.239 5.770 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.030 3.589 7.950 1.00 0.00 H new ATOM 0 HE2 MET A 57 -4.203 3.277 6.648 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.931 2.055 7.913 1.00 0.00 H new ATOM 875 N ASN A 58 -5.740 -2.034 7.197 1.00 0.00 N ATOM 876 CA ASN A 58 -6.699 -2.129 8.291 1.00 0.00 C ATOM 877 C ASN A 58 -8.130 -2.146 7.763 1.00 0.00 C ATOM 878 O ASN A 58 -9.017 -1.501 8.320 1.00 0.00 O ATOM 879 CB ASN A 58 -6.516 -0.960 9.262 1.00 0.00 C ATOM 880 CG ASN A 58 -6.947 -1.306 10.674 1.00 0.00 C ATOM 881 OD1 ASN A 58 -6.115 -1.521 11.554 1.00 0.00 O ATOM 882 ND2 ASN A 58 -8.255 -1.361 10.895 1.00 0.00 N ATOM 0 H ASN A 58 -5.079 -2.809 7.147 1.00 0.00 H new ATOM 0 HA ASN A 58 -6.515 -3.064 8.820 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.469 -0.658 9.269 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -7.092 -0.105 8.909 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.606 -1.589 11.825 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.909 -1.175 10.135 1.00 0.00 H new ATOM 889 N GLY A 59 -8.347 -2.887 6.680 1.00 0.00 N ATOM 890 CA GLY A 59 -9.670 -2.976 6.094 1.00 0.00 C ATOM 891 C GLY A 59 -9.959 -1.832 5.141 1.00 0.00 C ATOM 892 O GLY A 59 -10.654 -2.007 4.141 1.00 0.00 O ATOM 0 H GLY A 59 -7.628 -3.427 6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.765 -3.922 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.417 -2.981 6.888 1.00 0.00 H new ATOM 896 N VAL A 60 -9.424 -0.655 5.452 1.00 0.00 N ATOM 897 CA VAL A 60 -9.629 0.523 4.618 1.00 0.00 C ATOM 898 C VAL A 60 -8.767 0.462 3.362 1.00 0.00 C ATOM 899 O VAL A 60 -7.547 0.310 3.438 1.00 0.00 O ATOM 900 CB VAL A 60 -9.306 1.818 5.387 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.480 3.031 4.485 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.182 1.935 6.625 1.00 0.00 C ATOM 0 H VAL A 60 -8.845 -0.492 6.276 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.681 0.531 4.334 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.265 1.779 5.709 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.248 3.937 5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.807 2.949 3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.510 3.077 4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.940 2.856 7.156 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.231 1.952 6.328 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.004 1.081 7.279 1.00 0.00 H new ATOM 912 N THR A 61 -9.409 0.582 2.204 1.00 0.00 N ATOM 913 CA THR A 61 -8.703 0.540 0.930 1.00 0.00 C ATOM 914 C THR A 61 -8.643 1.922 0.289 1.00 0.00 C ATOM 915 O THR A 61 -9.564 2.725 0.434 1.00 0.00 O ATOM 916 CB THR A 61 -9.371 -0.440 -0.051 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.563 -1.711 0.580 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.526 -0.612 -1.304 1.00 0.00 C ATOM 0 H THR A 61 -10.418 0.709 2.123 1.00 0.00 H new ATOM 0 HA THR A 61 -7.690 0.196 1.141 1.00 0.00 H new ATOM 0 HB THR A 61 -10.338 -0.028 -0.339 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.990 -2.328 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 61 -9.018 -1.309 -1.982 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.407 0.352 -1.798 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.546 -1.003 -1.031 1.00 0.00 H new ATOM 926 N GLY A 62 -7.553 2.193 -0.423 1.00 0.00 N ATOM 927 CA GLY A 62 -7.393 3.479 -1.076 1.00 0.00 C ATOM 928 C GLY A 62 -6.080 3.591 -1.824 1.00 0.00 C ATOM 929 O GLY A 62 -5.042 3.134 -1.343 1.00 0.00 O ATOM 0 H GLY A 62 -6.778 1.544 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.218 3.635 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.451 4.271 -0.330 1.00 0.00 H new ATOM 933 N LEU A 63 -6.124 4.198 -3.005 1.00 0.00 N ATOM 934 CA LEU A 63 -4.927 4.366 -3.823 1.00 0.00 C ATOM 935 C LEU A 63 -3.965 5.361 -3.181 1.00 0.00 C ATOM 936 O LEU A 63 -4.355 6.153 -2.322 1.00 0.00 O ATOM 937 CB LEU A 63 -5.307 4.840 -5.226 1.00 0.00 C ATOM 938 CG LEU A 63 -6.193 3.894 -6.036 1.00 0.00 C ATOM 939 CD1 LEU A 63 -7.664 4.197 -5.791 1.00 0.00 C ATOM 940 CD2 LEU A 63 -5.866 3.996 -7.520 1.00 0.00 C ATOM 0 H LEU A 63 -6.974 4.582 -3.417 1.00 0.00 H new ATOM 0 HA LEU A 63 -4.427 3.400 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.818 5.799 -5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.390 5.018 -5.788 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.994 2.873 -5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.279 3.513 -6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.890 4.072 -4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.879 5.223 -6.089 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.506 3.316 -8.081 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.035 5.018 -7.861 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.822 3.728 -7.682 1.00 0.00 H new ATOM 952 N PHE A 64 -2.707 5.318 -3.605 1.00 0.00 N ATOM 953 CA PHE A 64 -1.689 6.216 -3.073 1.00 0.00 C ATOM 954 C PHE A 64 -0.468 6.258 -3.988 1.00 0.00 C ATOM 955 O PHE A 64 -0.188 5.319 -4.733 1.00 0.00 O ATOM 956 CB PHE A 64 -1.272 5.775 -1.669 1.00 0.00 C ATOM 957 CG PHE A 64 -0.885 4.327 -1.586 1.00 0.00 C ATOM 958 CD1 PHE A 64 -1.854 3.337 -1.559 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.448 3.953 -1.535 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.501 2.003 -1.482 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.809 2.622 -1.458 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.167 1.645 -1.432 1.00 0.00 C ATOM 0 H PHE A 64 -2.368 4.670 -4.316 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.117 7.217 -3.020 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.432 6.387 -1.339 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.094 5.963 -0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -2.898 3.611 -1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.215 4.713 -1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.266 1.241 -1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.852 2.346 -1.418 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.112 0.603 -1.373 1.00 0.00 H new ATOM 972 N PRO A 65 0.275 7.373 -3.932 1.00 0.00 N ATOM 973 CA PRO A 65 1.478 7.565 -4.747 1.00 0.00 C ATOM 974 C PRO A 65 2.625 6.661 -4.311 1.00 0.00 C ATOM 975 O PRO A 65 3.050 6.694 -3.157 1.00 0.00 O ATOM 976 CB PRO A 65 1.837 9.035 -4.511 1.00 0.00 C ATOM 977 CG PRO A 65 1.251 9.357 -3.180 1.00 0.00 C ATOM 978 CD PRO A 65 0.000 8.531 -3.066 1.00 0.00 C ATOM 0 HA PRO A 65 1.303 7.317 -5.794 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.917 9.185 -4.515 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.423 9.674 -5.291 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.950 9.119 -2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.025 10.420 -3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.188 8.227 -2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.878 9.083 -3.401 1.00 0.00 H new ATOM 986 N GLY A 66 3.123 5.852 -5.243 1.00 0.00 N ATOM 987 CA GLY A 66 4.216 4.950 -4.934 1.00 0.00 C ATOM 988 C GLY A 66 5.383 5.658 -4.272 1.00 0.00 C ATOM 989 O GLY A 66 5.853 5.237 -3.216 1.00 0.00 O ATOM 0 H GLY A 66 2.788 5.806 -6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.855 4.159 -4.277 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.558 4.471 -5.851 1.00 0.00 H new ATOM 993 N ASN A 67 5.849 6.735 -4.893 1.00 0.00 N ATOM 994 CA ASN A 67 6.970 7.501 -4.358 1.00 0.00 C ATOM 995 C ASN A 67 6.859 7.638 -2.842 1.00 0.00 C ATOM 996 O ASN A 67 7.694 7.121 -2.099 1.00 0.00 O ATOM 997 CB ASN A 67 7.021 8.886 -5.004 1.00 0.00 C ATOM 998 CG ASN A 67 6.919 8.823 -6.516 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.905 9.210 -7.098 1.00 0.00 O ATOM 1000 ND2 ASN A 67 7.972 8.335 -7.161 1.00 0.00 N ATOM 0 H ASN A 67 5.469 7.098 -5.767 1.00 0.00 H new ATOM 0 HA ASN A 67 7.890 6.965 -4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 67 6.207 9.497 -4.613 1.00 0.00 H new ATOM 0 HB3 ASN A 67 7.952 9.380 -4.726 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.961 8.269 -8.179 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.792 8.026 -6.639 1.00 0.00 H new ATOM 1007 N TYR A 68 5.825 8.338 -2.392 1.00 0.00 N ATOM 1008 CA TYR A 68 5.606 8.546 -0.965 1.00 0.00 C ATOM 1009 C TYR A 68 6.004 7.308 -0.167 1.00 0.00 C ATOM 1010 O TYR A 68 6.491 7.412 0.959 1.00 0.00 O ATOM 1011 CB TYR A 68 4.139 8.888 -0.697 1.00 0.00 C ATOM 1012 CG TYR A 68 3.824 10.360 -0.849 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.542 10.905 -2.095 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.808 11.204 0.255 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.255 12.248 -2.238 1.00 0.00 C ATOM 1016 CE2 TYR A 68 3.519 12.549 0.121 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.244 13.066 -1.128 1.00 0.00 C ATOM 1018 OH TYR A 68 2.958 14.405 -1.264 1.00 0.00 O ATOM 0 H TYR A 68 5.125 8.771 -2.994 1.00 0.00 H new ATOM 0 HA TYR A 68 6.231 9.380 -0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.511 8.318 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.879 8.572 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.547 10.268 -2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.025 10.802 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.040 12.656 -3.215 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.509 13.191 0.989 1.00 0.00 H new ATOM 0 HH TYR A 68 2.991 14.837 -0.385 1.00 0.00 H new ATOM 1028 N VAL A 69 5.794 6.137 -0.760 1.00 0.00 N ATOM 1029 CA VAL A 69 6.132 4.878 -0.107 1.00 0.00 C ATOM 1030 C VAL A 69 7.344 4.226 -0.764 1.00 0.00 C ATOM 1031 O VAL A 69 7.735 4.594 -1.871 1.00 0.00 O ATOM 1032 CB VAL A 69 4.950 3.891 -0.144 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.736 4.488 0.550 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.620 3.508 -1.577 1.00 0.00 C ATOM 0 H VAL A 69 5.391 6.034 -1.692 1.00 0.00 H new ATOM 0 HA VAL A 69 6.367 5.113 0.931 1.00 0.00 H new ATOM 0 HB VAL A 69 5.237 2.986 0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.910 3.777 0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.982 4.707 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.444 5.409 0.045 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.783 2.810 -1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.352 4.402 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.489 3.037 -2.037 1.00 0.00 H new ATOM 1044 N GLU A 70 7.935 3.256 -0.073 1.00 0.00 N ATOM 1045 CA GLU A 70 9.102 2.553 -0.591 1.00 0.00 C ATOM 1046 C GLU A 70 8.838 1.053 -0.683 1.00 0.00 C ATOM 1047 O GLU A 70 8.253 0.457 0.221 1.00 0.00 O ATOM 1048 CB GLU A 70 10.319 2.813 0.303 1.00 0.00 C ATOM 1049 CG GLU A 70 11.642 2.455 -0.353 1.00 0.00 C ATOM 1050 CD GLU A 70 11.693 1.011 -0.813 1.00 0.00 C ATOM 1051 OE1 GLU A 70 11.481 0.112 0.026 1.00 0.00 O ATOM 1052 OE2 GLU A 70 11.945 0.782 -2.016 1.00 0.00 O ATOM 0 H GLU A 70 7.625 2.940 0.846 1.00 0.00 H new ATOM 0 HA GLU A 70 9.307 2.931 -1.593 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.335 3.866 0.584 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.212 2.239 1.224 1.00 0.00 H new ATOM 0 HG2 GLU A 70 11.809 3.111 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 70 12.454 2.637 0.352 1.00 0.00 H new ATOM 1059 N SER A 71 9.273 0.449 -1.785 1.00 0.00 N ATOM 1060 CA SER A 71 9.079 -0.979 -2.001 1.00 0.00 C ATOM 1061 C SER A 71 10.131 -1.790 -1.248 1.00 0.00 C ATOM 1062 O SER A 71 11.097 -2.271 -1.840 1.00 0.00 O ATOM 1063 CB SER A 71 9.141 -1.305 -3.495 1.00 0.00 C ATOM 1064 OG SER A 71 8.277 -0.462 -4.236 1.00 0.00 O ATOM 0 H SER A 71 9.762 0.927 -2.542 1.00 0.00 H new ATOM 0 HA SER A 71 8.094 -1.248 -1.619 1.00 0.00 H new ATOM 0 HB2 SER A 71 10.164 -1.189 -3.854 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.863 -2.347 -3.655 1.00 0.00 H new ATOM 0 HG SER A 71 8.336 -0.689 -5.188 1.00 0.00 H new ATOM 1070 N ILE A 72 9.935 -1.934 0.057 1.00 0.00 N ATOM 1071 CA ILE A 72 10.865 -2.686 0.891 1.00 0.00 C ATOM 1072 C ILE A 72 11.310 -3.969 0.198 1.00 0.00 C ATOM 1073 O ILE A 72 12.400 -4.479 0.455 1.00 0.00 O ATOM 1074 CB ILE A 72 10.240 -3.041 2.252 1.00 0.00 C ATOM 1075 CG1 ILE A 72 8.997 -3.912 2.057 1.00 0.00 C ATOM 1076 CG2 ILE A 72 9.891 -1.776 3.022 1.00 0.00 C ATOM 1077 CD1 ILE A 72 7.807 -3.152 1.512 1.00 0.00 C ATOM 0 H ILE A 72 9.140 -1.540 0.561 1.00 0.00 H new ATOM 0 HA ILE A 72 11.731 -2.045 1.055 1.00 0.00 H new ATOM 0 HB ILE A 72 10.969 -3.607 2.832 1.00 0.00 H new ATOM 0 HG12 ILE A 72 9.239 -4.729 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.725 -4.362 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 72 9.450 -2.044 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 72 10.795 -1.191 3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 72 9.177 -1.186 2.447 1.00 0.00 H new ATOM 0 HD11 ILE A 72 6.962 -3.831 1.399 1.00 0.00 H new ATOM 0 HD12 ILE A 72 7.539 -2.352 2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 72 8.061 -2.725 0.542 1.00 0.00 H new