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 Set 1.1: A 19 LYS NZ :NH3+ 163:sc= 0.537 (180deg=0.34) USER MOD Set 1.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0253 USER MOD Single : A 16 TYR OH : rot 180:sc= 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+ 159:sc= -0.0268 (180deg=-0.279) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 31:sc= 0.183 USER MOD Single : A 37 GLN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 149:sc= -0.24 (180deg=-1.55) USER MOD Single : A 48 ASN : amide:sc= -0.39 X(o=-0.39,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.03! C(o=-1!,f=-1.1!) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.46) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 115:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -2.781 -10.105 9.099 1.00 0.00 N ATOM 79 CA PRO A 9 -4.126 -9.865 9.632 1.00 0.00 C ATOM 80 C PRO A 9 -5.220 -10.306 8.665 1.00 0.00 C ATOM 81 O PRO A 9 -4.982 -10.521 7.478 1.00 0.00 O ATOM 82 CB PRO A 9 -4.165 -8.347 9.828 1.00 0.00 C ATOM 83 CG PRO A 9 -3.170 -7.815 8.854 1.00 0.00 C ATOM 84 CD PRO A 9 -2.086 -8.853 8.761 1.00 0.00 C ATOM 0 HA PRO A 9 -4.309 -10.431 10.545 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.161 -7.948 9.635 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.904 -8.073 10.850 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.630 -7.643 7.881 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.767 -6.859 9.190 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.652 -8.892 7.762 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.271 -8.646 9.455 1.00 0.00 H new ATOM 92 N PRO A 10 -6.449 -10.446 9.186 1.00 0.00 N ATOM 93 CA PRO A 10 -7.604 -10.861 8.384 1.00 0.00 C ATOM 94 C PRO A 10 -8.038 -9.788 7.392 1.00 0.00 C ATOM 95 O PRO A 10 -8.509 -10.096 6.297 1.00 0.00 O ATOM 96 CB PRO A 10 -8.697 -11.095 9.432 1.00 0.00 C ATOM 97 CG PRO A 10 -8.308 -10.231 10.582 1.00 0.00 C ATOM 98 CD PRO A 10 -6.805 -10.207 10.594 1.00 0.00 C ATOM 0 HA PRO A 10 -7.383 -11.737 7.775 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.680 -10.823 9.047 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.748 -12.144 9.724 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.713 -9.225 10.469 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.699 -10.629 11.518 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.421 -9.250 10.949 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.396 -10.977 11.248 1.00 0.00 H new ATOM 106 N TRP A 11 -7.877 -8.528 7.783 1.00 0.00 N ATOM 107 CA TRP A 11 -8.253 -7.410 6.927 1.00 0.00 C ATOM 108 C TRP A 11 -7.413 -7.390 5.654 1.00 0.00 C ATOM 109 O TRP A 11 -7.820 -6.831 4.638 1.00 0.00 O ATOM 110 CB TRP A 11 -8.091 -6.088 7.679 1.00 0.00 C ATOM 111 CG TRP A 11 -6.677 -5.807 8.089 1.00 0.00 C ATOM 112 CD1 TRP A 11 -6.165 -5.864 9.354 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.595 -5.426 7.233 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.829 -5.539 9.335 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.456 -5.267 8.045 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.478 -5.204 5.858 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -3.218 -4.897 7.528 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.249 -4.836 5.345 1.00 0.00 C ATOM 119 CH2 TRP A 11 -3.133 -4.686 6.178 1.00 0.00 C ATOM 0 H TRP A 11 -7.489 -8.256 8.686 1.00 0.00 H new ATOM 0 HA TRP A 11 -9.299 -7.536 6.647 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.447 -5.274 7.048 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.723 -6.104 8.567 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.727 -6.126 10.239 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.215 -5.506 10.149 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.333 -5.318 5.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.356 -4.781 8.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.147 -4.661 4.284 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.186 -4.398 5.746 1.00 0.00 H new ATOM 130 N ALA A 12 -6.236 -8.008 5.719 1.00 0.00 N ATOM 131 CA ALA A 12 -5.339 -8.063 4.571 1.00 0.00 C ATOM 132 C ALA A 12 -5.952 -8.874 3.434 1.00 0.00 C ATOM 133 O ALA A 12 -6.706 -9.822 3.654 1.00 0.00 O ATOM 134 CB ALA A 12 -3.997 -8.651 4.979 1.00 0.00 C ATOM 0 H ALA A 12 -5.883 -8.476 6.554 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.183 -7.045 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.337 -8.686 4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.547 -8.029 5.753 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.144 -9.660 5.365 1.00 0.00 H new ATOM 140 N PRO A 13 -5.622 -8.495 2.191 1.00 0.00 N ATOM 141 CA PRO A 13 -6.129 -9.175 0.996 1.00 0.00 C ATOM 142 C PRO A 13 -5.541 -10.573 0.830 1.00 0.00 C ATOM 143 O PRO A 13 -4.407 -10.831 1.232 1.00 0.00 O ATOM 144 CB PRO A 13 -5.675 -8.265 -0.149 1.00 0.00 C ATOM 145 CG PRO A 13 -4.481 -7.553 0.384 1.00 0.00 C ATOM 146 CD PRO A 13 -4.728 -7.374 1.856 1.00 0.00 C ATOM 0 HA PRO A 13 -7.208 -9.324 1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.427 -8.843 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.460 -7.564 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.573 -8.129 0.208 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.348 -6.590 -0.109 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.800 -7.415 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.192 -6.412 2.071 1.00 0.00 H new ATOM 154 N ARG A 14 -6.321 -11.471 0.237 1.00 0.00 N ATOM 155 CA ARG A 14 -5.877 -12.842 0.020 1.00 0.00 C ATOM 156 C ARG A 14 -4.557 -12.872 -0.745 1.00 0.00 C ATOM 157 O ARG A 14 -3.647 -13.624 -0.400 1.00 0.00 O ATOM 158 CB ARG A 14 -6.942 -13.628 -0.748 1.00 0.00 C ATOM 159 CG ARG A 14 -6.958 -15.113 -0.418 1.00 0.00 C ATOM 160 CD ARG A 14 -7.652 -15.917 -1.506 1.00 0.00 C ATOM 161 NE ARG A 14 -9.057 -15.542 -1.653 1.00 0.00 N ATOM 162 CZ ARG A 14 -9.846 -16.013 -2.611 1.00 0.00 C ATOM 163 NH1 ARG A 14 -9.373 -16.874 -3.502 1.00 0.00 N ATOM 164 NH2 ARG A 14 -11.113 -15.624 -2.680 1.00 0.00 N ATOM 0 H ARG A 14 -7.263 -11.274 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.722 -13.307 0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.922 -13.205 -0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.773 -13.504 -1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.936 -15.471 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.467 -15.270 0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.135 -15.766 -2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.583 -16.979 -1.271 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.453 -14.883 -0.983 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.400 -17.176 -3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.982 -17.234 -4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.481 -14.962 -1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.718 -15.987 -3.417 1.00 0.00 H new ATOM 178 N SER A 15 -4.463 -12.050 -1.785 1.00 0.00 N ATOM 179 CA SER A 15 -3.257 -11.985 -2.601 1.00 0.00 C ATOM 180 C SER A 15 -3.016 -10.565 -3.104 1.00 0.00 C ATOM 181 O SER A 15 -3.905 -9.714 -3.042 1.00 0.00 O ATOM 182 CB SER A 15 -3.365 -12.946 -3.787 1.00 0.00 C ATOM 183 OG SER A 15 -2.122 -13.072 -4.457 1.00 0.00 O ATOM 0 H SER A 15 -5.208 -11.420 -2.082 1.00 0.00 H new ATOM 0 HA SER A 15 -2.412 -12.280 -1.979 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.694 -13.925 -3.437 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.122 -12.585 -4.483 1.00 0.00 H new ATOM 0 HG SER A 15 -2.217 -13.693 -5.209 1.00 0.00 H new ATOM 189 N TYR A 16 -1.810 -10.316 -3.603 1.00 0.00 N ATOM 190 CA TYR A 16 -1.451 -9.000 -4.115 1.00 0.00 C ATOM 191 C TYR A 16 -0.255 -9.089 -5.058 1.00 0.00 C ATOM 192 O TYR A 16 0.269 -10.173 -5.314 1.00 0.00 O ATOM 193 CB TYR A 16 -1.132 -8.050 -2.959 1.00 0.00 C ATOM 194 CG TYR A 16 -0.243 -8.660 -1.901 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.141 -8.611 -2.015 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.786 -9.286 -0.785 1.00 0.00 C ATOM 197 CE1 TYR A 16 1.958 -9.168 -1.051 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.023 -9.845 0.186 1.00 0.00 C ATOM 199 CZ TYR A 16 1.395 -9.786 0.047 1.00 0.00 C ATOM 200 OH TYR A 16 2.205 -10.340 1.011 1.00 0.00 O ATOM 0 H TYR A 16 -1.064 -11.009 -3.663 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.303 -8.611 -4.673 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.649 -7.157 -3.356 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.065 -7.729 -2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.586 -8.129 -2.873 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.859 -9.336 -0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.032 -9.120 -1.156 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.416 -10.325 1.048 1.00 0.00 H new ATOM 0 HH TYR A 16 1.651 -10.734 1.717 1.00 0.00 H new ATOM 210 N LEU A 17 0.171 -7.941 -5.572 1.00 0.00 N ATOM 211 CA LEU A 17 1.306 -7.887 -6.487 1.00 0.00 C ATOM 212 C LEU A 17 2.622 -7.834 -5.719 1.00 0.00 C ATOM 213 O LEU A 17 3.491 -8.686 -5.899 1.00 0.00 O ATOM 214 CB LEU A 17 1.187 -6.669 -7.406 1.00 0.00 C ATOM 215 CG LEU A 17 0.077 -6.725 -8.456 1.00 0.00 C ATOM 216 CD1 LEU A 17 -0.304 -5.323 -8.903 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.510 -7.569 -9.646 1.00 0.00 C ATOM 0 H LEU A 17 -0.252 -7.035 -5.371 1.00 0.00 H new ATOM 0 HA LEU A 17 1.298 -8.793 -7.093 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.029 -5.786 -6.787 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.139 -6.532 -7.920 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.800 -7.192 -8.007 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.095 -5.382 -9.650 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.657 -4.751 -8.045 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.567 -4.829 -9.335 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.293 -7.598 -10.383 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.401 -7.132 -10.097 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.732 -8.582 -9.312 1.00 0.00 H new ATOM 229 N GLU A 18 2.761 -6.828 -4.862 1.00 0.00 N ATOM 230 CA GLU A 18 3.972 -6.664 -4.067 1.00 0.00 C ATOM 231 C GLU A 18 3.672 -5.926 -2.765 1.00 0.00 C ATOM 232 O GLU A 18 2.529 -5.553 -2.497 1.00 0.00 O ATOM 233 CB GLU A 18 5.035 -5.905 -4.863 1.00 0.00 C ATOM 234 CG GLU A 18 4.617 -4.496 -5.246 1.00 0.00 C ATOM 235 CD GLU A 18 5.722 -3.732 -5.951 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.644 -3.251 -5.260 1.00 0.00 O ATOM 237 OE2 GLU A 18 5.663 -3.613 -7.192 1.00 0.00 O ATOM 0 H GLU A 18 2.050 -6.114 -4.700 1.00 0.00 H new ATOM 0 HA GLU A 18 4.352 -7.656 -3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.951 -5.856 -4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.267 -6.465 -5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.742 -4.544 -5.895 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.319 -3.953 -4.349 1.00 0.00 H new ATOM 244 N LYS A 19 4.708 -5.717 -1.958 1.00 0.00 N ATOM 245 CA LYS A 19 4.558 -5.022 -0.685 1.00 0.00 C ATOM 246 C LYS A 19 5.297 -3.687 -0.704 1.00 0.00 C ATOM 247 O LYS A 19 6.261 -3.509 -1.448 1.00 0.00 O ATOM 248 CB LYS A 19 5.084 -5.892 0.459 1.00 0.00 C ATOM 249 CG LYS A 19 4.725 -5.365 1.838 1.00 0.00 C ATOM 250 CD LYS A 19 5.614 -5.966 2.913 1.00 0.00 C ATOM 251 CE LYS A 19 4.897 -6.040 4.252 1.00 0.00 C ATOM 252 NZ LYS A 19 4.085 -7.283 4.379 1.00 0.00 N ATOM 0 H LYS A 19 5.660 -6.019 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 19 3.497 -4.828 -0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.686 -6.901 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.168 -5.967 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.821 -4.279 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.682 -5.595 2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.927 -6.965 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.518 -5.366 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.629 -6.001 5.059 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.250 -5.170 4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.850 -7.444 5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.208 -7.182 3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.629 -8.092 4.017 1.00 0.00 H new ATOM 266 N VAL A 20 4.839 -2.751 0.122 1.00 0.00 N ATOM 267 CA VAL A 20 5.458 -1.434 0.202 1.00 0.00 C ATOM 268 C VAL A 20 5.261 -0.818 1.583 1.00 0.00 C ATOM 269 O VAL A 20 4.243 -1.044 2.237 1.00 0.00 O ATOM 270 CB VAL A 20 4.883 -0.477 -0.860 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.195 -0.984 -2.260 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.383 -0.307 -0.668 1.00 0.00 C ATOM 0 H VAL A 20 4.042 -2.881 0.745 1.00 0.00 H new ATOM 0 HA VAL A 20 6.523 -1.573 0.016 1.00 0.00 H new ATOM 0 HB VAL A 20 5.355 0.498 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.781 -0.296 -2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.275 -1.050 -2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.752 -1.971 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.994 0.372 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.892 -1.276 -0.762 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.187 0.105 0.322 1.00 0.00 H new ATOM 282 N VAL A 21 6.245 -0.038 2.022 1.00 0.00 N ATOM 283 CA VAL A 21 6.181 0.613 3.324 1.00 0.00 C ATOM 284 C VAL A 21 6.177 2.131 3.182 1.00 0.00 C ATOM 285 O VAL A 21 6.898 2.689 2.356 1.00 0.00 O ATOM 286 CB VAL A 21 7.365 0.197 4.219 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.679 0.679 3.624 1.00 0.00 C ATOM 288 CG2 VAL A 21 7.180 0.732 5.631 1.00 0.00 C ATOM 0 H VAL A 21 7.096 0.158 1.494 1.00 0.00 H new ATOM 0 HA VAL A 21 5.250 0.292 3.791 1.00 0.00 H new ATOM 0 HB VAL A 21 7.395 -0.891 4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.503 0.376 4.269 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.813 0.241 2.635 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.664 1.766 3.541 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.025 0.429 6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.123 1.820 5.603 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.259 0.331 6.054 1.00 0.00 H new ATOM 298 N ALA A 22 5.358 2.794 3.993 1.00 0.00 N ATOM 299 CA ALA A 22 5.261 4.247 3.958 1.00 0.00 C ATOM 300 C ALA A 22 6.410 4.893 4.726 1.00 0.00 C ATOM 301 O ALA A 22 6.750 4.463 5.828 1.00 0.00 O ATOM 302 CB ALA A 22 3.923 4.700 4.525 1.00 0.00 C ATOM 0 H ALA A 22 4.753 2.347 4.682 1.00 0.00 H new ATOM 0 HA ALA A 22 5.329 4.566 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.864 5.788 4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.114 4.275 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.832 4.362 5.557 1.00 0.00 H new ATOM 308 N ILE A 23 7.004 5.924 4.136 1.00 0.00 N ATOM 309 CA ILE A 23 8.114 6.629 4.766 1.00 0.00 C ATOM 310 C ILE A 23 7.736 8.068 5.096 1.00 0.00 C ATOM 311 O ILE A 23 8.420 8.739 5.870 1.00 0.00 O ATOM 312 CB ILE A 23 9.363 6.631 3.864 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.990 7.046 2.440 1.00 0.00 C ATOM 314 CG2 ILE A 23 10.020 5.259 3.867 1.00 0.00 C ATOM 315 CD1 ILE A 23 10.186 7.252 1.537 1.00 0.00 C ATOM 0 H ILE A 23 6.736 6.290 3.223 1.00 0.00 H new ATOM 0 HA ILE A 23 8.343 6.097 5.689 1.00 0.00 H new ATOM 0 HB ILE A 23 10.076 7.355 4.258 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.344 6.283 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.411 7.969 2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.901 5.276 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.316 5.000 4.883 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.314 4.517 3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.846 7.545 0.544 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.822 8.036 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.753 6.324 1.467 1.00 0.00 H new ATOM 327 N TYR A 24 6.642 8.538 4.506 1.00 0.00 N ATOM 328 CA TYR A 24 6.173 9.898 4.736 1.00 0.00 C ATOM 329 C TYR A 24 4.699 9.906 5.130 1.00 0.00 C ATOM 330 O TYR A 24 3.990 8.917 4.949 1.00 0.00 O ATOM 331 CB TYR A 24 6.382 10.751 3.483 1.00 0.00 C ATOM 332 CG TYR A 24 7.826 10.837 3.044 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.778 11.468 3.838 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.239 10.290 1.836 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.098 11.551 3.440 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.559 10.366 1.432 1.00 0.00 C ATOM 337 CZ TYR A 24 10.484 10.996 2.237 1.00 0.00 C ATOM 338 OH TYR A 24 11.798 11.077 1.837 1.00 0.00 O ATOM 0 H TYR A 24 6.064 7.996 3.864 1.00 0.00 H new ATOM 0 HA TYR A 24 6.753 10.321 5.556 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.787 10.337 2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.008 11.757 3.672 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.480 11.900 4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.517 9.797 1.202 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.824 12.047 4.067 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.864 9.934 0.490 1.00 0.00 H new ATOM 0 HH TYR A 24 11.903 10.636 0.968 1.00 0.00 H new ATOM 348 N ASP A 25 4.244 11.032 5.669 1.00 0.00 N ATOM 349 CA ASP A 25 2.854 11.173 6.087 1.00 0.00 C ATOM 350 C ASP A 25 1.982 11.643 4.928 1.00 0.00 C ATOM 351 O ASP A 25 2.247 12.679 4.318 1.00 0.00 O ATOM 352 CB ASP A 25 2.748 12.156 7.253 1.00 0.00 C ATOM 353 CG ASP A 25 2.702 13.599 6.791 1.00 0.00 C ATOM 354 OD1 ASP A 25 3.726 14.088 6.269 1.00 0.00 O ATOM 355 OD2 ASP A 25 1.642 14.240 6.953 1.00 0.00 O ATOM 0 H ASP A 25 4.818 11.860 5.827 1.00 0.00 H new ATOM 0 HA ASP A 25 2.497 10.196 6.412 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.851 11.934 7.831 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.599 12.018 7.919 1.00 0.00 H new ATOM 360 N TYR A 26 0.941 10.875 4.627 1.00 0.00 N ATOM 361 CA TYR A 26 0.032 11.210 3.539 1.00 0.00 C ATOM 362 C TYR A 26 -1.379 11.459 4.064 1.00 0.00 C ATOM 363 O TYR A 26 -1.730 11.033 5.166 1.00 0.00 O ATOM 364 CB TYR A 26 0.010 10.088 2.500 1.00 0.00 C ATOM 365 CG TYR A 26 -1.016 10.294 1.408 1.00 0.00 C ATOM 366 CD1 TYR A 26 -0.780 11.174 0.360 1.00 0.00 C ATOM 367 CD2 TYR A 26 -2.223 9.605 1.424 1.00 0.00 C ATOM 368 CE1 TYR A 26 -1.714 11.365 -0.638 1.00 0.00 C ATOM 369 CE2 TYR A 26 -3.163 9.787 0.430 1.00 0.00 C ATOM 370 CZ TYR A 26 -2.905 10.668 -0.600 1.00 0.00 C ATOM 371 OH TYR A 26 -3.838 10.855 -1.594 1.00 0.00 O ATOM 0 H TYR A 26 0.706 10.015 5.122 1.00 0.00 H new ATOM 0 HA TYR A 26 0.392 12.125 3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.998 10.004 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.192 9.142 3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.152 11.719 0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.429 8.915 2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -1.514 12.056 -1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.095 9.243 0.458 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.619 10.290 -1.420 1.00 0.00 H new ATOM 381 N THR A 27 -2.187 12.151 3.268 1.00 0.00 N ATOM 382 CA THR A 27 -3.560 12.457 3.650 1.00 0.00 C ATOM 383 C THR A 27 -4.527 12.168 2.506 1.00 0.00 C ATOM 384 O THR A 27 -4.295 12.571 1.367 1.00 0.00 O ATOM 385 CB THR A 27 -3.710 13.930 4.073 1.00 0.00 C ATOM 386 OG1 THR A 27 -2.630 14.304 4.937 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.036 14.157 4.782 1.00 0.00 C ATOM 0 H THR A 27 -1.914 12.511 2.353 1.00 0.00 H new ATOM 0 HA THR A 27 -3.802 11.816 4.498 1.00 0.00 H new ATOM 0 HB THR A 27 -3.687 14.547 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.732 15.243 5.200 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.119 15.205 5.071 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.856 13.899 4.111 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.085 13.530 5.672 1.00 0.00 H new ATOM 395 N LYS A 28 -5.611 11.468 2.819 1.00 0.00 N ATOM 396 CA LYS A 28 -6.616 11.126 1.820 1.00 0.00 C ATOM 397 C LYS A 28 -7.550 12.305 1.561 1.00 0.00 C ATOM 398 O LYS A 28 -7.996 12.972 2.495 1.00 0.00 O ATOM 399 CB LYS A 28 -7.426 9.910 2.275 1.00 0.00 C ATOM 400 CG LYS A 28 -8.138 10.116 3.601 1.00 0.00 C ATOM 401 CD LYS A 28 -9.528 10.697 3.403 1.00 0.00 C ATOM 402 CE LYS A 28 -10.567 9.602 3.209 1.00 0.00 C ATOM 403 NZ LYS A 28 -10.808 8.837 4.464 1.00 0.00 N ATOM 0 H LYS A 28 -5.817 11.126 3.758 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.100 10.883 0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.164 9.668 1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.760 9.051 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.212 9.164 4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.550 10.783 4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.796 11.305 4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.527 11.357 2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.503 10.046 2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.234 8.920 2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.732 8.363 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.060 8.124 4.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.800 9.488 5.275 1.00 0.00 H new ATOM 417 N ASP A 29 -7.842 12.553 0.289 1.00 0.00 N ATOM 418 CA ASP A 29 -8.727 13.649 -0.090 1.00 0.00 C ATOM 419 C ASP A 29 -10.135 13.140 -0.374 1.00 0.00 C ATOM 420 O ASP A 29 -11.120 13.840 -0.139 1.00 0.00 O ATOM 421 CB ASP A 29 -8.176 14.373 -1.321 1.00 0.00 C ATOM 422 CG ASP A 29 -9.041 15.545 -1.739 1.00 0.00 C ATOM 423 OD1 ASP A 29 -9.249 16.455 -0.909 1.00 0.00 O ATOM 424 OD2 ASP A 29 -9.508 15.554 -2.897 1.00 0.00 O ATOM 0 H ASP A 29 -7.480 12.011 -0.496 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.776 14.348 0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.167 14.727 -1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.099 13.668 -2.149 1.00 0.00 H new ATOM 429 N LYS A 30 -10.224 11.914 -0.882 1.00 0.00 N ATOM 430 CA LYS A 30 -11.512 11.308 -1.197 1.00 0.00 C ATOM 431 C LYS A 30 -11.828 10.169 -0.233 1.00 0.00 C ATOM 432 O LYS A 30 -10.945 9.667 0.460 1.00 0.00 O ATOM 433 CB LYS A 30 -11.516 10.787 -2.636 1.00 0.00 C ATOM 434 CG LYS A 30 -11.067 11.818 -3.657 1.00 0.00 C ATOM 435 CD LYS A 30 -11.417 11.391 -5.073 1.00 0.00 C ATOM 436 CE LYS A 30 -11.210 12.524 -6.064 1.00 0.00 C ATOM 437 NZ LYS A 30 -9.771 12.702 -6.412 1.00 0.00 N ATOM 0 H LYS A 30 -9.419 11.321 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.280 12.074 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.863 9.916 -2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.522 10.451 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.538 12.777 -3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.990 11.966 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.801 10.539 -5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.455 11.061 -5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.781 12.322 -6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.599 13.451 -5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.672 13.484 -7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.230 12.920 -5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.406 11.826 -6.838 1.00 0.00 H new ATOM 451 N GLU A 31 -13.096 9.767 -0.193 1.00 0.00 N ATOM 452 CA GLU A 31 -13.527 8.688 0.686 1.00 0.00 C ATOM 453 C GLU A 31 -13.173 7.328 0.091 1.00 0.00 C ATOM 454 O GLU A 31 -13.533 6.286 0.640 1.00 0.00 O ATOM 455 CB GLU A 31 -15.034 8.772 0.932 1.00 0.00 C ATOM 456 CG GLU A 31 -15.869 8.548 -0.316 1.00 0.00 C ATOM 457 CD GLU A 31 -16.133 9.830 -1.081 1.00 0.00 C ATOM 458 OE1 GLU A 31 -17.077 10.560 -0.710 1.00 0.00 O ATOM 459 OE2 GLU A 31 -15.394 10.106 -2.049 1.00 0.00 O ATOM 0 H GLU A 31 -13.841 10.173 -0.759 1.00 0.00 H new ATOM 0 HA GLU A 31 -13.004 8.797 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.313 8.032 1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -15.272 9.752 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -15.358 7.839 -0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.820 8.095 -0.036 1.00 0.00 H new ATOM 466 N ASP A 32 -12.469 7.346 -1.036 1.00 0.00 N ATOM 467 CA ASP A 32 -12.067 6.114 -1.706 1.00 0.00 C ATOM 468 C ASP A 32 -10.566 5.883 -1.563 1.00 0.00 C ATOM 469 O ASP A 32 -10.098 4.747 -1.600 1.00 0.00 O ATOM 470 CB ASP A 32 -12.449 6.167 -3.186 1.00 0.00 C ATOM 471 CG ASP A 32 -13.927 5.918 -3.412 1.00 0.00 C ATOM 472 OD1 ASP A 32 -14.750 6.671 -2.848 1.00 0.00 O ATOM 473 OD2 ASP A 32 -14.263 4.970 -4.152 1.00 0.00 O ATOM 0 H ASP A 32 -12.165 8.200 -1.505 1.00 0.00 H new ATOM 0 HA ASP A 32 -12.591 5.283 -1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -12.182 7.142 -3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.870 5.424 -3.734 1.00 0.00 H new ATOM 478 N GLU A 33 -9.818 6.970 -1.400 1.00 0.00 N ATOM 479 CA GLU A 33 -8.370 6.886 -1.254 1.00 0.00 C ATOM 480 C GLU A 33 -7.994 6.275 0.094 1.00 0.00 C ATOM 481 O GLU A 33 -8.862 5.891 0.878 1.00 0.00 O ATOM 482 CB GLU A 33 -7.738 8.272 -1.391 1.00 0.00 C ATOM 483 CG GLU A 33 -7.404 8.649 -2.825 1.00 0.00 C ATOM 484 CD GLU A 33 -8.340 8.009 -3.830 1.00 0.00 C ATOM 485 OE1 GLU A 33 -9.571 8.114 -3.647 1.00 0.00 O ATOM 486 OE2 GLU A 33 -7.842 7.402 -4.803 1.00 0.00 O ATOM 0 H GLU A 33 -10.191 7.919 -1.366 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.988 6.242 -2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.420 9.015 -0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.827 8.308 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.449 9.733 -2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.380 8.349 -3.046 1.00 0.00 H new ATOM 493 N LEU A 34 -6.695 6.187 0.355 1.00 0.00 N ATOM 494 CA LEU A 34 -6.203 5.624 1.607 1.00 0.00 C ATOM 495 C LEU A 34 -5.288 6.609 2.326 1.00 0.00 C ATOM 496 O LEU A 34 -4.473 7.286 1.699 1.00 0.00 O ATOM 497 CB LEU A 34 -5.454 4.317 1.340 1.00 0.00 C ATOM 498 CG LEU A 34 -5.491 3.280 2.463 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.392 1.873 1.895 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.372 3.534 3.462 1.00 0.00 C ATOM 0 H LEU A 34 -5.963 6.498 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.061 5.421 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.867 3.863 0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.412 4.556 1.127 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.444 3.373 2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.420 1.149 2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.229 1.693 1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.456 1.767 1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.414 2.786 4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.410 3.471 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.489 4.528 3.895 1.00 0.00 H new ATOM 512 N SER A 35 -5.427 6.683 3.646 1.00 0.00 N ATOM 513 CA SER A 35 -4.614 7.588 4.451 1.00 0.00 C ATOM 514 C SER A 35 -3.720 6.807 5.409 1.00 0.00 C ATOM 515 O SER A 35 -4.198 5.989 6.195 1.00 0.00 O ATOM 516 CB SER A 35 -5.509 8.548 5.238 1.00 0.00 C ATOM 517 OG SER A 35 -6.444 7.837 6.032 1.00 0.00 O ATOM 0 H SER A 35 -6.095 6.127 4.181 1.00 0.00 H new ATOM 0 HA SER A 35 -3.980 8.164 3.777 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.894 9.183 5.876 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.038 9.205 4.548 1.00 0.00 H new ATOM 0 HG SER A 35 -6.054 6.982 6.310 1.00 0.00 H new ATOM 523 N PHE A 36 -2.419 7.066 5.337 1.00 0.00 N ATOM 524 CA PHE A 36 -1.454 6.387 6.197 1.00 0.00 C ATOM 525 C PHE A 36 -0.275 7.302 6.519 1.00 0.00 C ATOM 526 O PHE A 36 0.014 8.240 5.779 1.00 0.00 O ATOM 527 CB PHE A 36 -0.953 5.107 5.525 1.00 0.00 C ATOM 528 CG PHE A 36 -0.346 5.339 4.171 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.946 5.827 4.050 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.065 5.067 3.018 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.507 6.042 2.807 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.509 5.279 1.771 1.00 0.00 C ATOM 533 CZ PHE A 36 0.780 5.766 1.664 1.00 0.00 C ATOM 0 H PHE A 36 -2.007 7.741 4.692 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.955 6.127 7.130 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.213 4.633 6.170 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.784 4.408 5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.521 6.042 4.939 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.072 4.685 3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.513 6.426 2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.081 5.064 0.881 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.218 5.930 0.691 1.00 0.00 H new ATOM 543 N GLN A 37 0.399 7.017 7.629 1.00 0.00 N ATOM 544 CA GLN A 37 1.544 7.814 8.050 1.00 0.00 C ATOM 545 C GLN A 37 2.826 6.988 8.012 1.00 0.00 C ATOM 546 O GLN A 37 2.784 5.769 7.839 1.00 0.00 O ATOM 547 CB GLN A 37 1.319 8.363 9.460 1.00 0.00 C ATOM 548 CG GLN A 37 1.183 7.281 10.519 1.00 0.00 C ATOM 549 CD GLN A 37 1.481 7.790 11.916 1.00 0.00 C ATOM 550 OE1 GLN A 37 0.586 7.900 12.754 1.00 0.00 O ATOM 551 NE2 GLN A 37 2.745 8.105 12.173 1.00 0.00 N ATOM 0 H GLN A 37 0.172 6.241 8.251 1.00 0.00 H new ATOM 0 HA GLN A 37 1.650 8.647 7.355 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.151 9.016 9.724 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.419 8.977 9.462 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.171 6.877 10.492 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.860 6.460 10.283 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.455 7.998 11.448 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.006 8.454 13.095 1.00 0.00 H new ATOM 560 N GLU A 38 3.962 7.658 8.173 1.00 0.00 N ATOM 561 CA GLU A 38 5.255 6.985 8.155 1.00 0.00 C ATOM 562 C GLU A 38 5.221 5.719 9.007 1.00 0.00 C ATOM 563 O GLU A 38 4.667 5.711 10.105 1.00 0.00 O ATOM 564 CB GLU A 38 6.351 7.924 8.661 1.00 0.00 C ATOM 565 CG GLU A 38 7.639 7.210 9.038 1.00 0.00 C ATOM 566 CD GLU A 38 8.611 8.111 9.775 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.488 9.346 9.649 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.495 7.578 10.479 1.00 0.00 O ATOM 0 H GLU A 38 4.013 8.666 8.317 1.00 0.00 H new ATOM 0 HA GLU A 38 5.475 6.704 7.125 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.568 8.664 7.891 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.979 8.468 9.530 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.403 6.348 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.116 6.828 8.135 1.00 0.00 H new ATOM 575 N GLY A 39 5.818 4.649 8.491 1.00 0.00 N ATOM 576 CA GLY A 39 5.844 3.393 9.216 1.00 0.00 C ATOM 577 C GLY A 39 4.525 2.650 9.139 1.00 0.00 C ATOM 578 O GLY A 39 4.016 2.170 10.150 1.00 0.00 O ATOM 0 H GLY A 39 6.284 4.630 7.584 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.637 2.762 8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.088 3.585 10.261 1.00 0.00 H new ATOM 582 N ALA A 40 3.971 2.557 7.935 1.00 0.00 N ATOM 583 CA ALA A 40 2.703 1.869 7.730 1.00 0.00 C ATOM 584 C ALA A 40 2.830 0.796 6.653 1.00 0.00 C ATOM 585 O ALA A 40 3.437 1.022 5.606 1.00 0.00 O ATOM 586 CB ALA A 40 1.615 2.865 7.358 1.00 0.00 C ATOM 0 H ALA A 40 4.380 2.949 7.087 1.00 0.00 H new ATOM 0 HA ALA A 40 2.428 1.380 8.665 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.674 2.336 7.208 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.498 3.593 8.161 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.892 3.380 6.438 1.00 0.00 H new ATOM 592 N ILE A 41 2.254 -0.373 6.919 1.00 0.00 N ATOM 593 CA ILE A 41 2.303 -1.481 5.973 1.00 0.00 C ATOM 594 C ILE A 41 1.132 -1.422 4.998 1.00 0.00 C ATOM 595 O ILE A 41 -0.009 -1.186 5.396 1.00 0.00 O ATOM 596 CB ILE A 41 2.288 -2.840 6.697 1.00 0.00 C ATOM 597 CG1 ILE A 41 3.393 -2.892 7.753 1.00 0.00 C ATOM 598 CG2 ILE A 41 2.451 -3.974 5.696 1.00 0.00 C ATOM 599 CD1 ILE A 41 4.786 -2.944 7.169 1.00 0.00 C ATOM 0 H ILE A 41 1.749 -0.576 7.781 1.00 0.00 H new ATOM 0 HA ILE A 41 3.238 -1.385 5.420 1.00 0.00 H new ATOM 0 HB ILE A 41 1.327 -2.958 7.198 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.310 -2.016 8.397 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.240 -3.767 8.384 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.439 -4.928 6.222 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.632 -3.945 4.977 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.399 -3.862 5.170 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.518 -2.979 7.976 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.887 -3.834 6.548 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.959 -2.056 6.561 1.00 0.00 H new ATOM 611 N ILE A 42 1.420 -1.643 3.720 1.00 0.00 N ATOM 612 CA ILE A 42 0.391 -1.619 2.689 1.00 0.00 C ATOM 613 C ILE A 42 0.639 -2.698 1.639 1.00 0.00 C ATOM 614 O ILE A 42 1.783 -2.986 1.288 1.00 0.00 O ATOM 615 CB ILE A 42 0.324 -0.247 1.991 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.002 0.849 3.007 1.00 0.00 C ATOM 617 CG2 ILE A 42 -0.711 -0.269 0.877 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.307 2.244 2.511 1.00 0.00 C ATOM 0 H ILE A 42 2.359 -1.841 3.374 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.559 -1.811 3.188 1.00 0.00 H new ATOM 0 HB ILE A 42 1.297 -0.031 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.059 0.790 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.561 0.664 3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.746 0.707 0.394 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.439 -1.028 0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.690 -0.503 1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.051 2.970 3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.369 2.321 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.276 2.448 1.613 1.00 0.00 H new ATOM 630 N TYR A 43 -0.443 -3.290 1.143 1.00 0.00 N ATOM 631 CA TYR A 43 -0.343 -4.337 0.133 1.00 0.00 C ATOM 632 C TYR A 43 -0.861 -3.846 -1.215 1.00 0.00 C ATOM 633 O TYR A 43 -2.062 -3.642 -1.395 1.00 0.00 O ATOM 634 CB TYR A 43 -1.127 -5.574 0.574 1.00 0.00 C ATOM 635 CG TYR A 43 -0.563 -6.242 1.808 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.580 -7.027 1.735 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.174 -6.087 3.047 1.00 0.00 C ATOM 638 CE1 TYR A 43 1.098 -7.639 2.860 1.00 0.00 C ATOM 639 CE2 TYR A 43 -0.662 -6.694 4.176 1.00 0.00 C ATOM 640 CZ TYR A 43 0.474 -7.469 4.078 1.00 0.00 C ATOM 641 OH TYR A 43 0.987 -8.076 5.202 1.00 0.00 O ATOM 0 H TYR A 43 -1.397 -3.063 1.423 1.00 0.00 H new ATOM 0 HA TYR A 43 0.709 -4.601 0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.161 -5.288 0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.142 -6.294 -0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.072 -7.161 0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.065 -5.481 3.128 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.987 -8.248 2.786 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.149 -6.563 5.131 1.00 0.00 H new ATOM 0 HH TYR A 43 0.430 -7.854 5.977 1.00 0.00 H new ATOM 651 N VAL A 44 0.054 -3.660 -2.161 1.00 0.00 N ATOM 652 CA VAL A 44 -0.308 -3.195 -3.494 1.00 0.00 C ATOM 653 C VAL A 44 -1.084 -4.263 -4.257 1.00 0.00 C ATOM 654 O VAL A 44 -0.527 -5.290 -4.645 1.00 0.00 O ATOM 655 CB VAL A 44 0.938 -2.800 -4.310 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.542 -2.364 -5.711 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.712 -1.701 -3.598 1.00 0.00 C ATOM 0 H VAL A 44 1.052 -3.824 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.939 -2.316 -3.361 1.00 0.00 H new ATOM 0 HB VAL A 44 1.587 -3.672 -4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.435 -2.089 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.034 -3.184 -6.217 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.127 -1.506 -5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.589 -1.433 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.074 -0.825 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.028 -2.056 -2.617 1.00 0.00 H new ATOM 667 N ILE A 45 -2.372 -4.014 -4.469 1.00 0.00 N ATOM 668 CA ILE A 45 -3.223 -4.953 -5.187 1.00 0.00 C ATOM 669 C ILE A 45 -3.573 -4.429 -6.576 1.00 0.00 C ATOM 670 O ILE A 45 -4.055 -5.172 -7.430 1.00 0.00 O ATOM 671 CB ILE A 45 -4.525 -5.237 -4.415 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.218 -3.924 -4.042 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.234 -6.062 -3.171 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.587 -4.118 -3.430 1.00 0.00 C ATOM 0 H ILE A 45 -2.849 -3.169 -4.153 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.657 -5.880 -5.283 1.00 0.00 H new ATOM 0 HB ILE A 45 -5.194 -5.810 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.589 -3.377 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.312 -3.305 -4.935 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -5.164 -6.254 -2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.779 -7.009 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.550 -5.514 -2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -7.019 -3.147 -3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.232 -4.638 -4.139 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.498 -4.710 -2.519 1.00 0.00 H new ATOM 686 N LYS A 46 -3.321 -3.143 -6.796 1.00 0.00 N ATOM 687 CA LYS A 46 -3.605 -2.517 -8.083 1.00 0.00 C ATOM 688 C LYS A 46 -2.553 -1.465 -8.420 1.00 0.00 C ATOM 689 O LYS A 46 -2.132 -0.695 -7.556 1.00 0.00 O ATOM 690 CB LYS A 46 -4.995 -1.877 -8.066 1.00 0.00 C ATOM 691 CG LYS A 46 -5.659 -1.828 -9.431 1.00 0.00 C ATOM 692 CD LYS A 46 -7.032 -1.181 -9.361 1.00 0.00 C ATOM 693 CE LYS A 46 -7.652 -1.039 -10.742 1.00 0.00 C ATOM 694 NZ LYS A 46 -9.121 -0.807 -10.667 1.00 0.00 N ATOM 0 H LYS A 46 -2.921 -2.514 -6.100 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.578 -3.291 -8.850 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.634 -2.434 -7.380 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.914 -0.863 -7.674 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.028 -1.271 -10.124 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.752 -2.839 -9.828 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.686 -1.780 -8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.949 -0.199 -8.895 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.179 -0.210 -11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.455 -1.940 -11.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.508 -0.715 -11.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.575 -1.610 -10.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.308 0.066 -10.134 1.00 0.00 H new ATOM 708 N LYS A 47 -2.135 -1.437 -9.680 1.00 0.00 N ATOM 709 CA LYS A 47 -1.134 -0.478 -10.133 1.00 0.00 C ATOM 710 C LYS A 47 -1.545 0.151 -11.462 1.00 0.00 C ATOM 711 O LYS A 47 -1.423 -0.469 -12.517 1.00 0.00 O ATOM 712 CB LYS A 47 0.227 -1.161 -10.281 1.00 0.00 C ATOM 713 CG LYS A 47 0.932 -1.404 -8.956 1.00 0.00 C ATOM 714 CD LYS A 47 2.442 -1.371 -9.115 1.00 0.00 C ATOM 715 CE LYS A 47 2.986 -2.721 -9.560 1.00 0.00 C ATOM 716 NZ LYS A 47 2.593 -3.042 -10.960 1.00 0.00 N ATOM 0 H LYS A 47 -2.474 -2.068 -10.407 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.059 0.311 -9.385 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.092 -2.114 -10.792 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.866 -0.547 -10.916 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.624 -0.647 -8.235 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.629 -2.370 -8.553 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.715 -0.609 -9.845 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.902 -1.086 -8.169 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.073 -2.719 -9.479 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.618 -3.499 -8.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.333 -3.622 -11.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.696 -3.568 -10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.475 -2.160 -11.498 1.00 0.00 H new ATOM 730 N ASN A 48 -2.031 1.386 -11.400 1.00 0.00 N ATOM 731 CA ASN A 48 -2.460 2.099 -12.599 1.00 0.00 C ATOM 732 C ASN A 48 -1.256 2.601 -13.392 1.00 0.00 C ATOM 733 O ASN A 48 -0.113 2.461 -12.959 1.00 0.00 O ATOM 734 CB ASN A 48 -3.363 3.276 -12.223 1.00 0.00 C ATOM 735 CG ASN A 48 -4.593 2.836 -11.451 1.00 0.00 C ATOM 736 OD1 ASN A 48 -5.500 2.219 -12.009 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.627 3.154 -10.162 1.00 0.00 N ATOM 0 H ASN A 48 -2.138 1.914 -10.534 1.00 0.00 H new ATOM 0 HA ASN A 48 -3.022 1.404 -13.224 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.796 3.988 -11.623 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.673 3.797 -13.129 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.429 2.886 -9.591 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.851 3.667 -9.743 1.00 0.00 H new ATOM 744 N ASP A 49 -1.524 3.186 -14.554 1.00 0.00 N ATOM 745 CA ASP A 49 -0.465 3.710 -15.408 1.00 0.00 C ATOM 746 C ASP A 49 0.068 5.033 -14.864 1.00 0.00 C ATOM 747 O ASP A 49 0.202 6.009 -15.600 1.00 0.00 O ATOM 748 CB ASP A 49 -0.978 3.902 -16.836 1.00 0.00 C ATOM 749 CG ASP A 49 -2.088 4.932 -16.918 1.00 0.00 C ATOM 750 OD1 ASP A 49 -3.160 4.699 -16.321 1.00 0.00 O ATOM 751 OD2 ASP A 49 -1.884 5.972 -17.579 1.00 0.00 O ATOM 0 H ASP A 49 -2.466 3.309 -14.926 1.00 0.00 H new ATOM 0 HA ASP A 49 0.350 2.986 -15.418 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.152 4.210 -17.477 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.341 2.949 -17.220 1.00 0.00 H new ATOM 756 N ASP A 50 0.368 5.055 -13.571 1.00 0.00 N ATOM 757 CA ASP A 50 0.885 6.257 -12.927 1.00 0.00 C ATOM 758 C ASP A 50 1.524 5.923 -11.582 1.00 0.00 C ATOM 759 O ASP A 50 1.606 4.757 -11.196 1.00 0.00 O ATOM 760 CB ASP A 50 -0.236 7.279 -12.731 1.00 0.00 C ATOM 761 CG ASP A 50 -0.561 8.033 -14.007 1.00 0.00 C ATOM 762 OD1 ASP A 50 0.083 9.072 -14.265 1.00 0.00 O ATOM 763 OD2 ASP A 50 -1.458 7.581 -14.749 1.00 0.00 O ATOM 0 H ASP A 50 0.262 4.255 -12.948 1.00 0.00 H new ATOM 0 HA ASP A 50 1.649 6.685 -13.576 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.131 6.769 -12.376 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.055 7.989 -11.957 1.00 0.00 H new ATOM 768 N GLY A 51 1.975 6.953 -10.873 1.00 0.00 N ATOM 769 CA GLY A 51 2.602 6.747 -9.581 1.00 0.00 C ATOM 770 C GLY A 51 1.589 6.605 -8.461 1.00 0.00 C ATOM 771 O GLY A 51 1.698 7.267 -7.429 1.00 0.00 O ATOM 0 H GLY A 51 1.917 7.927 -11.171 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.223 5.852 -9.621 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.264 7.585 -9.364 1.00 0.00 H new ATOM 775 N TRP A 52 0.601 5.742 -8.666 1.00 0.00 N ATOM 776 CA TRP A 52 -0.437 5.517 -7.666 1.00 0.00 C ATOM 777 C TRP A 52 -0.947 4.081 -7.725 1.00 0.00 C ATOM 778 O TRP A 52 -1.437 3.628 -8.759 1.00 0.00 O ATOM 779 CB TRP A 52 -1.597 6.492 -7.877 1.00 0.00 C ATOM 780 CG TRP A 52 -1.200 7.929 -7.718 1.00 0.00 C ATOM 781 CD1 TRP A 52 -0.408 8.657 -8.558 1.00 0.00 C ATOM 782 CD2 TRP A 52 -1.577 8.808 -6.655 1.00 0.00 C ATOM 783 NE1 TRP A 52 -0.268 9.938 -8.080 1.00 0.00 N ATOM 784 CE2 TRP A 52 -0.977 10.057 -6.914 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.364 8.666 -5.509 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.140 11.151 -6.069 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.524 9.753 -4.671 1.00 0.00 C ATOM 788 CH2 TRP A 52 -1.916 10.983 -4.954 1.00 0.00 C ATOM 0 H TRP A 52 0.496 5.187 -9.515 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.002 5.688 -6.681 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.010 6.345 -8.875 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.391 6.261 -7.167 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.042 8.282 -9.465 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.276 10.680 -8.522 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.839 7.723 -5.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.671 12.099 -6.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.129 9.653 -3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.062 11.814 -4.280 1.00 0.00 H new ATOM 799 N TYR A 53 -0.827 3.369 -6.608 1.00 0.00 N ATOM 800 CA TYR A 53 -1.275 1.983 -6.535 1.00 0.00 C ATOM 801 C TYR A 53 -2.366 1.819 -5.481 1.00 0.00 C ATOM 802 O TYR A 53 -2.389 2.535 -4.479 1.00 0.00 O ATOM 803 CB TYR A 53 -0.097 1.063 -6.215 1.00 0.00 C ATOM 804 CG TYR A 53 1.216 1.531 -6.800 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.407 1.581 -8.175 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.263 1.926 -5.978 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.605 2.009 -8.714 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.465 2.356 -6.509 1.00 0.00 C ATOM 809 CZ TYR A 53 3.631 2.395 -7.878 1.00 0.00 C ATOM 810 OH TYR A 53 4.826 2.822 -8.411 1.00 0.00 O ATOM 0 H TYR A 53 -0.424 3.729 -5.743 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.689 1.708 -7.505 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.006 0.982 -5.133 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.316 0.063 -6.590 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.606 1.280 -8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.136 1.897 -4.906 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.737 2.041 -9.785 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.270 2.660 -5.856 1.00 0.00 H new ATOM 0 HH TYR A 53 5.442 3.058 -7.686 1.00 0.00 H new ATOM 820 N GLU A 54 -3.266 0.871 -5.714 1.00 0.00 N ATOM 821 CA GLU A 54 -4.360 0.611 -4.783 1.00 0.00 C ATOM 822 C GLU A 54 -3.996 -0.510 -3.814 1.00 0.00 C ATOM 823 O GLU A 54 -3.667 -1.620 -4.229 1.00 0.00 O ATOM 824 CB GLU A 54 -5.634 0.245 -5.550 1.00 0.00 C ATOM 825 CG GLU A 54 -6.909 0.490 -4.761 1.00 0.00 C ATOM 826 CD GLU A 54 -8.159 0.242 -5.582 1.00 0.00 C ATOM 827 OE1 GLU A 54 -8.285 -0.860 -6.155 1.00 0.00 O ATOM 828 OE2 GLU A 54 -9.013 1.152 -5.653 1.00 0.00 O ATOM 0 H GLU A 54 -3.261 0.270 -6.538 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.538 1.520 -4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.671 0.823 -6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.588 -0.806 -5.834 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.920 -0.158 -3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.915 1.518 -4.398 1.00 0.00 H new ATOM 835 N GLY A 55 -4.059 -0.209 -2.522 1.00 0.00 N ATOM 836 CA GLY A 55 -3.732 -1.202 -1.512 1.00 0.00 C ATOM 837 C GLY A 55 -4.738 -1.228 -0.379 1.00 0.00 C ATOM 838 O GLY A 55 -5.674 -0.428 -0.351 1.00 0.00 O ATOM 0 H GLY A 55 -4.330 0.703 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.687 -2.187 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.741 -0.994 -1.109 1.00 0.00 H new ATOM 842 N VAL A 56 -4.547 -2.151 0.558 1.00 0.00 N ATOM 843 CA VAL A 56 -5.445 -2.279 1.698 1.00 0.00 C ATOM 844 C VAL A 56 -4.710 -2.026 3.010 1.00 0.00 C ATOM 845 O VAL A 56 -3.542 -2.388 3.157 1.00 0.00 O ATOM 846 CB VAL A 56 -6.094 -3.676 1.748 1.00 0.00 C ATOM 847 CG1 VAL A 56 -7.093 -3.760 2.893 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.765 -3.998 0.421 1.00 0.00 C ATOM 0 H VAL A 56 -3.778 -2.821 0.550 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.225 -1.528 1.571 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.312 -4.415 1.924 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.541 -4.753 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.581 -3.574 3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.874 -3.013 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.218 -4.988 0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.536 -3.256 0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.022 -3.981 -0.376 1.00 0.00 H new ATOM 858 N MET A 57 -5.400 -1.404 3.959 1.00 0.00 N ATOM 859 CA MET A 57 -4.810 -1.104 5.259 1.00 0.00 C ATOM 860 C MET A 57 -5.893 -0.928 6.318 1.00 0.00 C ATOM 861 O MET A 57 -6.852 -0.185 6.121 1.00 0.00 O ATOM 862 CB MET A 57 -3.953 0.160 5.176 1.00 0.00 C ATOM 863 CG MET A 57 -2.899 0.252 6.266 1.00 0.00 C ATOM 864 SD MET A 57 -3.562 0.870 7.824 1.00 0.00 S ATOM 865 CE MET A 57 -3.266 2.627 7.645 1.00 0.00 C ATOM 0 H MET A 57 -6.367 -1.098 3.853 1.00 0.00 H new ATOM 0 HA MET A 57 -4.177 -1.944 5.545 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.462 0.193 4.203 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.602 1.034 5.235 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.462 -0.733 6.427 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.094 0.907 5.933 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.623 3.149 8.533 1.00 0.00 H new ATOM 0 HE2 MET A 57 -2.197 2.806 7.525 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.797 2.998 6.768 1.00 0.00 H new ATOM 875 N ASN A 58 -5.732 -1.619 7.443 1.00 0.00 N ATOM 876 CA ASN A 58 -6.697 -1.538 8.534 1.00 0.00 C ATOM 877 C ASN A 58 -8.122 -1.691 8.011 1.00 0.00 C ATOM 878 O ASN A 58 -9.041 -1.023 8.483 1.00 0.00 O ATOM 879 CB ASN A 58 -6.553 -0.207 9.275 1.00 0.00 C ATOM 880 CG ASN A 58 -7.599 -0.032 10.359 1.00 0.00 C ATOM 881 OD1 ASN A 58 -7.832 -0.934 11.163 1.00 0.00 O ATOM 882 ND2 ASN A 58 -8.235 1.133 10.383 1.00 0.00 N ATOM 0 H ASN A 58 -4.943 -2.240 7.622 1.00 0.00 H new ATOM 0 HA ASN A 58 -6.493 -2.354 9.227 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.560 -0.148 9.720 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.632 0.613 8.562 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.950 1.309 11.089 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.008 1.852 9.696 1.00 0.00 H new ATOM 889 N GLY A 59 -8.297 -2.576 7.034 1.00 0.00 N ATOM 890 CA GLY A 59 -9.612 -2.801 6.465 1.00 0.00 C ATOM 891 C GLY A 59 -9.976 -1.766 5.417 1.00 0.00 C ATOM 892 O GLY A 59 -10.644 -2.077 4.431 1.00 0.00 O ATOM 0 H GLY A 59 -7.551 -3.141 6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.646 -3.794 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.356 -2.785 7.261 1.00 0.00 H new ATOM 896 N VAL A 60 -9.536 -0.530 5.632 1.00 0.00 N ATOM 897 CA VAL A 60 -9.819 0.555 4.700 1.00 0.00 C ATOM 898 C VAL A 60 -8.942 0.454 3.457 1.00 0.00 C ATOM 899 O VAL A 60 -7.715 0.383 3.553 1.00 0.00 O ATOM 900 CB VAL A 60 -9.602 1.931 5.357 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.868 3.048 4.359 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.489 2.080 6.585 1.00 0.00 C ATOM 0 H VAL A 60 -8.982 -0.255 6.443 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.866 0.460 4.412 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.562 2.002 5.676 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.710 4.012 4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.188 2.950 3.513 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.897 2.983 4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.323 3.058 7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.535 1.988 6.292 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.245 1.300 7.307 1.00 0.00 H new ATOM 912 N THR A 61 -9.576 0.449 2.290 1.00 0.00 N ATOM 913 CA THR A 61 -8.855 0.357 1.027 1.00 0.00 C ATOM 914 C THR A 61 -8.859 1.692 0.293 1.00 0.00 C ATOM 915 O THR A 61 -9.787 2.487 0.434 1.00 0.00 O ATOM 916 CB THR A 61 -9.462 -0.722 0.111 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.839 -1.867 0.884 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.472 -1.137 -0.968 1.00 0.00 C ATOM 0 H THR A 61 -10.590 0.508 2.193 1.00 0.00 H new ATOM 0 HA THR A 61 -7.828 0.082 1.269 1.00 0.00 H new ATOM 0 HB THR A 61 -10.345 -0.302 -0.370 1.00 0.00 H new ATOM 0 HG1 THR A 61 -10.226 -2.547 0.294 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.924 -1.900 -1.602 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.210 -0.270 -1.574 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.573 -1.539 -0.501 1.00 0.00 H new ATOM 926 N GLY A 62 -7.814 1.933 -0.495 1.00 0.00 N ATOM 927 CA GLY A 62 -7.716 3.174 -1.240 1.00 0.00 C ATOM 928 C GLY A 62 -6.390 3.317 -1.957 1.00 0.00 C ATOM 929 O GLY A 62 -5.421 2.629 -1.632 1.00 0.00 O ATOM 0 H GLY A 62 -7.034 1.290 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.526 3.222 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.849 4.014 -0.559 1.00 0.00 H new ATOM 933 N LEU A 63 -6.343 4.213 -2.936 1.00 0.00 N ATOM 934 CA LEU A 63 -5.124 4.444 -3.705 1.00 0.00 C ATOM 935 C LEU A 63 -4.172 5.367 -2.950 1.00 0.00 C ATOM 936 O LEU A 63 -4.569 6.046 -2.002 1.00 0.00 O ATOM 937 CB LEU A 63 -5.463 5.048 -5.068 1.00 0.00 C ATOM 938 CG LEU A 63 -6.194 4.127 -6.047 1.00 0.00 C ATOM 939 CD1 LEU A 63 -7.698 4.209 -5.835 1.00 0.00 C ATOM 940 CD2 LEU A 63 -5.835 4.482 -7.483 1.00 0.00 C ATOM 0 H LEU A 63 -7.134 4.792 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 63 -4.630 3.484 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.076 5.935 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.537 5.381 -5.536 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.877 3.102 -5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.201 3.547 -6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.939 3.905 -4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.033 5.234 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.364 3.817 -8.165 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.123 5.514 -7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.760 4.370 -7.628 1.00 0.00 H new ATOM 952 N PHE A 64 -2.914 5.390 -3.379 1.00 0.00 N ATOM 953 CA PHE A 64 -1.906 6.229 -2.744 1.00 0.00 C ATOM 954 C PHE A 64 -0.713 6.445 -3.674 1.00 0.00 C ATOM 955 O PHE A 64 -0.408 5.617 -4.533 1.00 0.00 O ATOM 956 CB PHE A 64 -1.435 5.598 -1.432 1.00 0.00 C ATOM 957 CG PHE A 64 -1.031 4.159 -1.570 1.00 0.00 C ATOM 958 CD1 PHE A 64 -1.966 3.147 -1.427 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.282 3.819 -1.845 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.597 1.821 -1.552 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.659 2.495 -1.972 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.283 1.493 -1.827 1.00 0.00 C ATOM 0 H PHE A 64 -2.569 4.837 -4.164 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.360 7.197 -2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.590 6.169 -1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.234 5.674 -0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -2.995 3.397 -1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.021 4.598 -1.962 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.335 1.041 -1.435 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.688 2.244 -2.184 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.007 0.458 -1.928 1.00 0.00 H new ATOM 972 N PRO A 65 -0.024 7.582 -3.498 1.00 0.00 N ATOM 973 CA PRO A 65 1.144 7.933 -4.310 1.00 0.00 C ATOM 974 C PRO A 65 2.346 7.043 -4.011 1.00 0.00 C ATOM 975 O PRO A 65 2.640 6.748 -2.853 1.00 0.00 O ATOM 976 CB PRO A 65 1.436 9.380 -3.906 1.00 0.00 C ATOM 977 CG PRO A 65 0.874 9.510 -2.533 1.00 0.00 C ATOM 978 CD PRO A 65 -0.333 8.613 -2.493 1.00 0.00 C ATOM 0 HA PRO A 65 0.953 7.804 -5.375 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.506 9.586 -3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.969 10.085 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.606 9.213 -1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.600 10.543 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.479 8.179 -1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.245 9.155 -2.741 1.00 0.00 H new ATOM 986 N GLY A 66 3.039 6.618 -5.063 1.00 0.00 N ATOM 987 CA GLY A 66 4.202 5.766 -4.892 1.00 0.00 C ATOM 988 C GLY A 66 5.351 6.485 -4.212 1.00 0.00 C ATOM 989 O GLY A 66 5.850 6.033 -3.182 1.00 0.00 O ATOM 0 H GLY A 66 2.816 6.849 -6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.925 4.892 -4.303 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.530 5.403 -5.866 1.00 0.00 H new ATOM 993 N ASN A 67 5.772 7.605 -4.790 1.00 0.00 N ATOM 994 CA ASN A 67 6.871 8.385 -4.234 1.00 0.00 C ATOM 995 C ASN A 67 6.773 8.458 -2.713 1.00 0.00 C ATOM 996 O ASN A 67 7.774 8.651 -2.024 1.00 0.00 O ATOM 997 CB ASN A 67 6.872 9.796 -4.824 1.00 0.00 C ATOM 998 CG ASN A 67 6.727 9.792 -6.334 1.00 0.00 C ATOM 999 OD1 ASN A 67 7.256 8.915 -7.016 1.00 0.00 O ATOM 1000 ND2 ASN A 67 6.008 10.776 -6.861 1.00 0.00 N ATOM 0 H ASN A 67 5.369 7.993 -5.643 1.00 0.00 H new ATOM 0 HA ASN A 67 7.805 7.888 -4.496 1.00 0.00 H new ATOM 0 HB2 ASN A 67 6.057 10.371 -4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 67 7.800 10.300 -4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.876 10.826 -7.871 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.588 11.481 -6.256 1.00 0.00 H new ATOM 1007 N TYR A 68 5.560 8.300 -2.196 1.00 0.00 N ATOM 1008 CA TYR A 68 5.328 8.350 -0.758 1.00 0.00 C ATOM 1009 C TYR A 68 5.773 7.052 -0.090 1.00 0.00 C ATOM 1010 O TYR A 68 6.393 7.067 0.973 1.00 0.00 O ATOM 1011 CB TYR A 68 3.849 8.605 -0.466 1.00 0.00 C ATOM 1012 CG TYR A 68 3.477 10.071 -0.463 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.486 10.813 -1.638 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.119 10.715 0.715 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.148 12.152 -1.641 1.00 0.00 C ATOM 1016 CE2 TYR A 68 2.777 12.053 0.723 1.00 0.00 C ATOM 1017 CZ TYR A 68 2.794 12.768 -0.458 1.00 0.00 C ATOM 1018 OH TYR A 68 2.456 14.102 -0.455 1.00 0.00 O ATOM 0 H TYR A 68 4.721 8.136 -2.752 1.00 0.00 H new ATOM 0 HA TYR A 68 5.918 9.170 -0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.245 8.087 -1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.599 8.173 0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.762 10.334 -2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.108 10.159 1.641 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.161 12.714 -2.563 1.00 0.00 H new ATOM 0 HE2 TYR A 68 2.498 12.537 1.647 1.00 0.00 H new ATOM 0 HH TYR A 68 2.231 14.381 0.457 1.00 0.00 H new ATOM 1028 N VAL A 69 5.450 5.928 -0.722 1.00 0.00 N ATOM 1029 CA VAL A 69 5.817 4.620 -0.194 1.00 0.00 C ATOM 1030 C VAL A 69 6.923 3.979 -1.026 1.00 0.00 C ATOM 1031 O VAL A 69 6.946 4.111 -2.248 1.00 0.00 O ATOM 1032 CB VAL A 69 4.605 3.671 -0.152 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.469 4.289 0.649 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.149 3.329 -1.563 1.00 0.00 C ATOM 0 H VAL A 69 4.934 5.898 -1.601 1.00 0.00 H new ATOM 0 HA VAL A 69 6.179 4.780 0.822 1.00 0.00 H new ATOM 0 HB VAL A 69 4.905 2.748 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.622 3.604 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.804 4.479 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.166 5.228 0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.292 2.658 -1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 69 3.866 4.243 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 69 4.963 2.841 -2.100 1.00 0.00 H new ATOM 1044 N GLU A 70 7.836 3.285 -0.354 1.00 0.00 N ATOM 1045 CA GLU A 70 8.945 2.626 -1.033 1.00 0.00 C ATOM 1046 C GLU A 70 8.696 1.124 -1.146 1.00 0.00 C ATOM 1047 O GLU A 70 7.814 0.577 -0.482 1.00 0.00 O ATOM 1048 CB GLU A 70 10.254 2.881 -0.285 1.00 0.00 C ATOM 1049 CG GLU A 70 10.905 4.209 -0.634 1.00 0.00 C ATOM 1050 CD GLU A 70 11.822 4.112 -1.837 1.00 0.00 C ATOM 1051 OE1 GLU A 70 11.404 3.521 -2.855 1.00 0.00 O ATOM 1052 OE2 GLU A 70 12.958 4.626 -1.761 1.00 0.00 O ATOM 0 H GLU A 70 7.830 3.165 0.659 1.00 0.00 H new ATOM 0 HA GLU A 70 9.022 3.042 -2.037 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.062 2.851 0.787 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.953 2.074 -0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.129 4.948 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.474 4.567 0.224 1.00 0.00 H new ATOM 1059 N SER A 71 9.478 0.462 -1.993 1.00 0.00 N ATOM 1060 CA SER A 71 9.340 -0.975 -2.198 1.00 0.00 C ATOM 1061 C SER A 71 10.477 -1.732 -1.518 1.00 0.00 C ATOM 1062 O SER A 71 11.609 -1.735 -2.000 1.00 0.00 O ATOM 1063 CB SER A 71 9.319 -1.298 -3.693 1.00 0.00 C ATOM 1064 OG SER A 71 8.860 -2.619 -3.922 1.00 0.00 O ATOM 0 H SER A 71 10.214 0.898 -2.548 1.00 0.00 H new ATOM 0 HA SER A 71 8.398 -1.292 -1.752 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.673 -0.590 -4.212 1.00 0.00 H new ATOM 0 HB3 SER A 71 10.320 -1.180 -4.108 1.00 0.00 H new ATOM 0 HG SER A 71 8.009 -2.590 -4.407 1.00 0.00 H new ATOM 1070 N ILE A 72 10.165 -2.370 -0.396 1.00 0.00 N ATOM 1071 CA ILE A 72 11.160 -3.133 0.350 1.00 0.00 C ATOM 1072 C ILE A 72 11.272 -4.558 -0.180 1.00 0.00 C ATOM 1073 O ILE A 72 12.242 -5.261 0.103 1.00 0.00 O ATOM 1074 CB ILE A 72 10.821 -3.180 1.851 1.00 0.00 C ATOM 1075 CG1 ILE A 72 9.417 -3.753 2.063 1.00 0.00 C ATOM 1076 CG2 ILE A 72 10.931 -1.791 2.464 1.00 0.00 C ATOM 1077 CD1 ILE A 72 9.061 -3.958 3.519 1.00 0.00 C ATOM 0 H ILE A 72 9.232 -2.375 0.017 1.00 0.00 H new ATOM 0 HA ILE A 72 12.114 -2.624 0.216 1.00 0.00 H new ATOM 0 HB ILE A 72 11.538 -3.833 2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.687 -3.082 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 72 9.340 -4.707 1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 72 10.688 -1.841 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 72 11.948 -1.419 2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 72 10.235 -1.117 1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 72 8.053 -4.366 3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 72 9.768 -4.653 3.972 1.00 0.00 H new ATOM 0 HD13 ILE A 72 9.105 -3.003 4.042 1.00 0.00 H new