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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 169:sc= 0.173 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -0.0161 (180deg=-0.148) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 167:sc=-0.00797 (180deg=-0.144) USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= 0.0954 (180deg=0.075) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -134:sc= 0 (180deg=-0.0135) USER MOD Single : A 58 ASN : amide:sc= -0.698 X(o=-0.7,f=-0.65) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.01 USER MOD Single : A 67 ASN : amide:sc= -0.0215 K(o=-0.022,f=-1.1) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -104:sc= 0.0636 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -2.437 -11.313 8.092 1.00 0.00 N ATOM 79 CA PRO A 9 -3.784 -11.332 8.669 1.00 0.00 C ATOM 80 C PRO A 9 -4.863 -11.565 7.617 1.00 0.00 C ATOM 81 O PRO A 9 -4.608 -11.528 6.413 1.00 0.00 O ATOM 82 CB PRO A 9 -3.927 -9.936 9.279 1.00 0.00 C ATOM 83 CG PRO A 9 -2.992 -9.080 8.494 1.00 0.00 C ATOM 84 CD PRO A 9 -1.839 -9.967 8.115 1.00 0.00 C ATOM 0 HA PRO A 9 -3.908 -12.142 9.387 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.952 -9.574 9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.667 -9.938 10.338 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.482 -8.677 7.608 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.652 -8.229 9.085 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.425 -9.695 7.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.026 -9.901 8.838 1.00 0.00 H new ATOM 92 N PRO A 10 -6.097 -11.813 8.079 1.00 0.00 N ATOM 93 CA PRO A 10 -7.240 -12.057 7.194 1.00 0.00 C ATOM 94 C PRO A 10 -7.667 -10.804 6.440 1.00 0.00 C ATOM 95 O PRO A 10 -7.980 -10.858 5.250 1.00 0.00 O ATOM 96 CB PRO A 10 -8.344 -12.506 8.155 1.00 0.00 C ATOM 97 CG PRO A 10 -7.976 -11.898 9.464 1.00 0.00 C ATOM 98 CD PRO A 10 -6.473 -11.872 9.502 1.00 0.00 C ATOM 0 HA PRO A 10 -7.007 -12.788 6.420 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.323 -12.164 7.821 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.392 -13.593 8.223 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.386 -10.892 9.556 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.377 -12.482 10.292 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.100 -11.008 10.052 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.068 -12.759 9.988 1.00 0.00 H new ATOM 106 N TRP A 11 -7.679 -9.674 7.138 1.00 0.00 N ATOM 107 CA TRP A 11 -8.068 -8.404 6.534 1.00 0.00 C ATOM 108 C TRP A 11 -7.193 -8.086 5.326 1.00 0.00 C ATOM 109 O TRP A 11 -7.556 -7.264 4.484 1.00 0.00 O ATOM 110 CB TRP A 11 -7.973 -7.276 7.561 1.00 0.00 C ATOM 111 CG TRP A 11 -6.577 -7.031 8.046 1.00 0.00 C ATOM 112 CD1 TRP A 11 -6.023 -7.480 9.211 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.557 -6.279 7.381 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.721 -7.053 9.310 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.410 -6.314 8.199 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.499 -5.579 6.171 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -3.225 -5.676 7.847 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.321 -4.947 5.823 1.00 0.00 C ATOM 119 CH2 TRP A 11 -3.196 -4.999 6.658 1.00 0.00 C ATOM 0 H TRP A 11 -7.424 -9.611 8.124 1.00 0.00 H new ATOM 0 HA TRP A 11 -9.101 -8.491 6.198 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.363 -6.359 7.120 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.609 -7.515 8.413 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.534 -8.083 9.947 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.089 -7.254 10.085 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.360 -5.534 5.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.358 -5.714 8.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.266 -4.403 4.891 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.289 -4.495 6.357 1.00 0.00 H new ATOM 130 N ALA A 12 -6.039 -8.741 5.248 1.00 0.00 N ATOM 131 CA ALA A 12 -5.114 -8.528 4.142 1.00 0.00 C ATOM 132 C ALA A 12 -5.531 -9.331 2.914 1.00 0.00 C ATOM 133 O ALA A 12 -6.097 -10.421 3.018 1.00 0.00 O ATOM 134 CB ALA A 12 -3.699 -8.898 4.560 1.00 0.00 C ATOM 0 H ALA A 12 -5.723 -9.423 5.937 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.140 -7.471 3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.018 -8.734 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.395 -8.278 5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.669 -9.948 4.852 1.00 0.00 H new ATOM 140 N PRO A 13 -5.249 -8.782 1.724 1.00 0.00 N ATOM 141 CA PRO A 13 -5.587 -9.432 0.453 1.00 0.00 C ATOM 142 C PRO A 13 -4.740 -10.673 0.193 1.00 0.00 C ATOM 143 O PRO A 13 -3.519 -10.648 0.350 1.00 0.00 O ATOM 144 CB PRO A 13 -5.285 -8.351 -0.588 1.00 0.00 C ATOM 145 CG PRO A 13 -4.262 -7.480 0.055 1.00 0.00 C ATOM 146 CD PRO A 13 -4.577 -7.488 1.525 1.00 0.00 C ATOM 0 HA PRO A 13 -6.619 -9.784 0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.908 -8.787 -1.513 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.182 -7.786 -0.843 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.256 -7.857 -0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.303 -6.468 -0.347 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.674 -7.407 2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.222 -6.654 1.802 1.00 0.00 H new ATOM 154 N ARG A 14 -5.396 -11.758 -0.208 1.00 0.00 N ATOM 155 CA ARG A 14 -4.703 -13.009 -0.488 1.00 0.00 C ATOM 156 C ARG A 14 -3.909 -12.912 -1.788 1.00 0.00 C ATOM 157 O ARG A 14 -2.843 -13.511 -1.922 1.00 0.00 O ATOM 158 CB ARG A 14 -5.704 -14.163 -0.574 1.00 0.00 C ATOM 159 CG ARG A 14 -6.708 -14.185 0.566 1.00 0.00 C ATOM 160 CD ARG A 14 -7.523 -15.468 0.565 1.00 0.00 C ATOM 161 NE ARG A 14 -8.300 -15.624 -0.661 1.00 0.00 N ATOM 162 CZ ARG A 14 -8.865 -16.767 -1.034 1.00 0.00 C ATOM 163 NH1 ARG A 14 -8.739 -17.848 -0.278 1.00 0.00 N ATOM 164 NH2 ARG A 14 -9.557 -16.828 -2.164 1.00 0.00 N ATOM 0 H ARG A 14 -6.406 -11.795 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.007 -13.201 0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.242 -14.096 -1.519 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.158 -15.106 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.183 -14.087 1.516 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.376 -13.328 0.481 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.855 -16.321 0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.196 -15.470 1.423 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.416 -14.810 -1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.208 -17.803 0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.173 -18.725 -0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.656 -15.997 -2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.991 -17.706 -2.450 1.00 0.00 H new ATOM 178 N SER A 15 -4.439 -12.151 -2.743 1.00 0.00 N ATOM 179 CA SER A 15 -3.782 -11.978 -4.034 1.00 0.00 C ATOM 180 C SER A 15 -3.303 -10.541 -4.210 1.00 0.00 C ATOM 181 O SER A 15 -4.103 -9.604 -4.221 1.00 0.00 O ATOM 182 CB SER A 15 -4.738 -12.353 -5.168 1.00 0.00 C ATOM 183 OG SER A 15 -4.192 -12.005 -6.429 1.00 0.00 O ATOM 0 H SER A 15 -5.320 -11.646 -2.646 1.00 0.00 H new ATOM 0 HA SER A 15 -2.915 -12.637 -4.066 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.941 -13.424 -5.138 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.692 -11.844 -5.028 1.00 0.00 H new ATOM 0 HG SER A 15 -4.820 -12.256 -7.138 1.00 0.00 H new ATOM 189 N TYR A 16 -1.992 -10.375 -4.349 1.00 0.00 N ATOM 190 CA TYR A 16 -1.405 -9.052 -4.524 1.00 0.00 C ATOM 191 C TYR A 16 -0.002 -9.151 -5.116 1.00 0.00 C ATOM 192 O TYR A 16 0.761 -10.060 -4.782 1.00 0.00 O ATOM 193 CB TYR A 16 -1.354 -8.312 -3.185 1.00 0.00 C ATOM 194 CG TYR A 16 -0.347 -8.886 -2.214 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.005 -8.586 -2.327 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.748 -9.729 -1.184 1.00 0.00 C ATOM 197 CE1 TYR A 16 1.928 -9.108 -1.441 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.169 -10.254 -0.295 1.00 0.00 C ATOM 199 CZ TYR A 16 1.505 -9.942 -0.428 1.00 0.00 C ATOM 200 OH TYR A 16 2.422 -10.464 0.456 1.00 0.00 O ATOM 0 H TYR A 16 -1.317 -11.139 -4.344 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.034 -8.493 -5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.114 -7.264 -3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.343 -8.338 -2.727 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.340 -7.934 -3.120 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.794 -9.977 -1.077 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.975 -8.864 -1.542 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.159 -10.906 0.501 1.00 0.00 H new ATOM 0 HH TYR A 16 1.961 -11.030 1.109 1.00 0.00 H new ATOM 210 N LEU A 17 0.331 -8.213 -5.993 1.00 0.00 N ATOM 211 CA LEU A 17 1.642 -8.194 -6.633 1.00 0.00 C ATOM 212 C LEU A 17 2.755 -8.151 -5.590 1.00 0.00 C ATOM 213 O LEU A 17 3.589 -9.055 -5.523 1.00 0.00 O ATOM 214 CB LEU A 17 1.758 -6.987 -7.567 1.00 0.00 C ATOM 215 CG LEU A 17 0.632 -6.818 -8.587 1.00 0.00 C ATOM 216 CD1 LEU A 17 0.424 -5.348 -8.914 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.933 -7.611 -9.850 1.00 0.00 C ATOM 0 H LEU A 17 -0.288 -7.454 -6.278 1.00 0.00 H new ATOM 0 HA LEU A 17 1.748 -9.109 -7.216 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.808 -6.085 -6.958 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.702 -7.060 -8.107 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.289 -7.205 -8.151 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.381 -5.248 -9.642 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.161 -4.807 -8.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.343 -4.934 -9.330 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.121 -7.479 -10.565 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.865 -7.255 -10.290 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.029 -8.668 -9.602 1.00 0.00 H new ATOM 229 N GLU A 18 2.759 -7.099 -4.778 1.00 0.00 N ATOM 230 CA GLU A 18 3.770 -6.942 -3.739 1.00 0.00 C ATOM 231 C GLU A 18 3.308 -5.949 -2.677 1.00 0.00 C ATOM 232 O GLU A 18 2.197 -5.422 -2.744 1.00 0.00 O ATOM 233 CB GLU A 18 5.093 -6.475 -4.348 1.00 0.00 C ATOM 234 CG GLU A 18 4.968 -5.208 -5.176 1.00 0.00 C ATOM 235 CD GLU A 18 6.278 -4.804 -5.827 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.635 -5.403 -6.862 1.00 0.00 O ATOM 237 OE2 GLU A 18 6.944 -3.888 -5.300 1.00 0.00 O ATOM 0 H GLU A 18 2.075 -6.344 -4.819 1.00 0.00 H new ATOM 0 HA GLU A 18 3.920 -7.912 -3.265 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.812 -6.306 -3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.495 -7.271 -4.975 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.213 -5.356 -5.948 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.617 -4.396 -4.539 1.00 0.00 H new ATOM 244 N LYS A 19 4.169 -5.697 -1.697 1.00 0.00 N ATOM 245 CA LYS A 19 3.852 -4.765 -0.620 1.00 0.00 C ATOM 246 C LYS A 19 4.772 -3.550 -0.663 1.00 0.00 C ATOM 247 O LYS A 19 5.771 -3.540 -1.382 1.00 0.00 O ATOM 248 CB LYS A 19 3.974 -5.463 0.737 1.00 0.00 C ATOM 249 CG LYS A 19 5.409 -5.710 1.168 1.00 0.00 C ATOM 250 CD LYS A 19 5.545 -5.704 2.681 1.00 0.00 C ATOM 251 CE LYS A 19 5.295 -7.083 3.270 1.00 0.00 C ATOM 252 NZ LYS A 19 6.501 -7.953 3.179 1.00 0.00 N ATOM 0 H LYS A 19 5.092 -6.125 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 19 2.825 -4.425 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.476 -4.857 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.447 -6.416 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.748 -6.668 0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.055 -4.944 0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.544 -5.366 2.956 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.839 -4.992 3.108 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.997 -6.983 4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.465 -7.557 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.289 -8.884 3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.771 -8.069 2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.286 -7.514 3.701 1.00 0.00 H new ATOM 266 N VAL A 20 4.430 -2.527 0.115 1.00 0.00 N ATOM 267 CA VAL A 20 5.228 -1.308 0.168 1.00 0.00 C ATOM 268 C VAL A 20 5.189 -0.684 1.559 1.00 0.00 C ATOM 269 O VAL A 20 4.260 -0.921 2.330 1.00 0.00 O ATOM 270 CB VAL A 20 4.738 -0.271 -0.861 1.00 0.00 C ATOM 271 CG1 VAL A 20 4.972 -0.772 -2.278 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.267 0.047 -0.637 1.00 0.00 C ATOM 0 H VAL A 20 3.606 -2.519 0.717 1.00 0.00 H new ATOM 0 HA VAL A 20 6.253 -1.591 -0.071 1.00 0.00 H new ATOM 0 HB VAL A 20 5.310 0.647 -0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.620 -0.026 -2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.037 -0.946 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.427 -1.704 -2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.937 0.781 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.678 -0.864 -0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.131 0.452 0.366 1.00 0.00 H new ATOM 282 N VAL A 21 6.204 0.114 1.872 1.00 0.00 N ATOM 283 CA VAL A 21 6.285 0.773 3.171 1.00 0.00 C ATOM 284 C VAL A 21 6.145 2.284 3.030 1.00 0.00 C ATOM 285 O VAL A 21 6.653 2.879 2.078 1.00 0.00 O ATOM 286 CB VAL A 21 7.616 0.455 3.879 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.789 1.008 3.086 1.00 0.00 C ATOM 288 CG2 VAL A 21 7.610 1.011 5.296 1.00 0.00 C ATOM 0 H VAL A 21 6.982 0.320 1.245 1.00 0.00 H new ATOM 0 HA VAL A 21 5.461 0.390 3.773 1.00 0.00 H new ATOM 0 HB VAL A 21 7.727 -0.628 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.720 0.773 3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.801 0.558 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.688 2.089 2.993 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.557 0.778 5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.476 2.092 5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.792 0.562 5.860 1.00 0.00 H new ATOM 298 N ALA A 22 5.456 2.901 3.983 1.00 0.00 N ATOM 299 CA ALA A 22 5.252 4.345 3.966 1.00 0.00 C ATOM 300 C ALA A 22 6.444 5.075 4.576 1.00 0.00 C ATOM 301 O ALA A 22 6.639 5.056 5.791 1.00 0.00 O ATOM 302 CB ALA A 22 3.974 4.705 4.708 1.00 0.00 C ATOM 0 H ALA A 22 5.029 2.424 4.777 1.00 0.00 H new ATOM 0 HA ALA A 22 5.158 4.662 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.834 5.786 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.125 4.220 4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.046 4.368 5.742 1.00 0.00 H new ATOM 308 N ILE A 23 7.237 5.716 3.725 1.00 0.00 N ATOM 309 CA ILE A 23 8.410 6.452 4.181 1.00 0.00 C ATOM 310 C ILE A 23 8.023 7.829 4.710 1.00 0.00 C ATOM 311 O ILE A 23 8.806 8.484 5.399 1.00 0.00 O ATOM 312 CB ILE A 23 9.443 6.620 3.051 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.787 7.246 1.818 1.00 0.00 C ATOM 314 CG2 ILE A 23 10.069 5.279 2.701 1.00 0.00 C ATOM 315 CD1 ILE A 23 9.779 7.718 0.779 1.00 0.00 C ATOM 0 H ILE A 23 7.089 5.741 2.716 1.00 0.00 H new ATOM 0 HA ILE A 23 8.856 5.868 4.986 1.00 0.00 H new ATOM 0 HB ILE A 23 10.232 7.288 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.117 6.516 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.173 8.090 2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.797 5.415 1.901 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.568 4.870 3.580 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.292 4.590 2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.243 8.150 -0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.434 8.471 1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.376 6.873 0.436 1.00 0.00 H new ATOM 327 N TYR A 24 6.810 8.260 4.385 1.00 0.00 N ATOM 328 CA TYR A 24 6.318 9.562 4.826 1.00 0.00 C ATOM 329 C TYR A 24 4.858 9.472 5.260 1.00 0.00 C ATOM 330 O TYR A 24 4.137 8.554 4.870 1.00 0.00 O ATOM 331 CB TYR A 24 6.468 10.594 3.708 1.00 0.00 C ATOM 332 CG TYR A 24 7.902 10.823 3.284 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.838 11.331 4.176 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.320 10.532 1.991 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.148 11.543 3.794 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.627 10.739 1.601 1.00 0.00 C ATOM 337 CZ TYR A 24 10.538 11.246 2.505 1.00 0.00 C ATOM 338 OH TYR A 24 11.842 11.453 2.117 1.00 0.00 O ATOM 0 H TYR A 24 6.149 7.729 3.818 1.00 0.00 H new ATOM 0 HA TYR A 24 6.915 9.877 5.682 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.890 10.267 2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.040 11.540 4.039 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.536 11.564 5.186 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.610 10.137 1.280 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.863 11.939 4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.936 10.505 0.593 1.00 0.00 H new ATOM 0 HH TYR A 24 11.950 11.191 1.179 1.00 0.00 H new ATOM 348 N ASP A 25 4.430 10.435 6.070 1.00 0.00 N ATOM 349 CA ASP A 25 3.054 10.468 6.557 1.00 0.00 C ATOM 350 C ASP A 25 2.134 11.133 5.537 1.00 0.00 C ATOM 351 O ASP A 25 2.058 12.360 5.462 1.00 0.00 O ATOM 352 CB ASP A 25 2.981 11.212 7.891 1.00 0.00 C ATOM 353 CG ASP A 25 4.037 12.294 8.009 1.00 0.00 C ATOM 354 OD1 ASP A 25 3.950 13.291 7.261 1.00 0.00 O ATOM 355 OD2 ASP A 25 4.948 12.145 8.849 1.00 0.00 O ATOM 0 H ASP A 25 5.014 11.202 6.403 1.00 0.00 H new ATOM 0 HA ASP A 25 2.721 9.441 6.705 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.993 11.659 8.001 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.101 10.500 8.708 1.00 0.00 H new ATOM 360 N TYR A 26 1.439 10.317 4.755 1.00 0.00 N ATOM 361 CA TYR A 26 0.525 10.826 3.738 1.00 0.00 C ATOM 362 C TYR A 26 -0.889 10.965 4.294 1.00 0.00 C ATOM 363 O TYR A 26 -1.399 10.063 4.961 1.00 0.00 O ATOM 364 CB TYR A 26 0.516 9.900 2.521 1.00 0.00 C ATOM 365 CG TYR A 26 -0.255 10.453 1.344 1.00 0.00 C ATOM 366 CD1 TYR A 26 0.233 11.527 0.611 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.473 9.901 0.965 1.00 0.00 C ATOM 368 CE1 TYR A 26 -0.468 12.037 -0.464 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.181 10.402 -0.109 1.00 0.00 C ATOM 370 CZ TYR A 26 -1.676 11.471 -0.821 1.00 0.00 C ATOM 371 OH TYR A 26 -2.377 11.974 -1.891 1.00 0.00 O ATOM 0 H TYR A 26 1.490 9.299 4.805 1.00 0.00 H new ATOM 0 HA TYR A 26 0.875 11.813 3.434 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.544 9.708 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.085 8.941 2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.178 11.971 0.887 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.873 9.065 1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.074 12.873 -1.022 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.125 9.960 -0.391 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.108 11.363 -2.119 1.00 0.00 H new ATOM 381 N THR A 27 -1.518 12.103 4.018 1.00 0.00 N ATOM 382 CA THR A 27 -2.872 12.362 4.492 1.00 0.00 C ATOM 383 C THR A 27 -3.860 12.407 3.331 1.00 0.00 C ATOM 384 O THR A 27 -3.732 13.231 2.424 1.00 0.00 O ATOM 385 CB THR A 27 -2.950 13.689 5.269 1.00 0.00 C ATOM 386 OG1 THR A 27 -1.981 13.697 6.323 1.00 0.00 O ATOM 387 CG2 THR A 27 -4.341 13.894 5.851 1.00 0.00 C ATOM 0 H THR A 27 -1.111 12.860 3.469 1.00 0.00 H new ATOM 0 HA THR A 27 -3.137 11.542 5.160 1.00 0.00 H new ATOM 0 HB THR A 27 -2.739 14.503 4.576 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.036 14.545 6.811 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.372 14.838 6.395 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.073 13.916 5.044 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.575 13.075 6.531 1.00 0.00 H new ATOM 395 N LYS A 28 -4.847 11.518 3.367 1.00 0.00 N ATOM 396 CA LYS A 28 -5.858 11.457 2.319 1.00 0.00 C ATOM 397 C LYS A 28 -6.741 12.701 2.341 1.00 0.00 C ATOM 398 O LYS A 28 -7.178 13.145 3.403 1.00 0.00 O ATOM 399 CB LYS A 28 -6.721 10.204 2.487 1.00 0.00 C ATOM 400 CG LYS A 28 -7.660 10.268 3.678 1.00 0.00 C ATOM 401 CD LYS A 28 -9.000 10.881 3.300 1.00 0.00 C ATOM 402 CE LYS A 28 -9.987 9.820 2.839 1.00 0.00 C ATOM 403 NZ LYS A 28 -10.476 8.986 3.971 1.00 0.00 N ATOM 0 H LYS A 28 -4.968 10.830 4.111 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.346 11.413 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.307 10.053 1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.070 9.336 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.817 9.264 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.201 10.856 4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.412 11.415 4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.855 11.614 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.834 10.301 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.511 9.180 2.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.338 8.481 3.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.744 8.297 4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.688 9.597 4.786 1.00 0.00 H new ATOM 417 N ASP A 29 -6.999 13.258 1.163 1.00 0.00 N ATOM 418 CA ASP A 29 -7.832 14.450 1.048 1.00 0.00 C ATOM 419 C ASP A 29 -9.228 14.091 0.551 1.00 0.00 C ATOM 420 O ASP A 29 -10.216 14.725 0.926 1.00 0.00 O ATOM 421 CB ASP A 29 -7.184 15.462 0.101 1.00 0.00 C ATOM 422 CG ASP A 29 -7.994 16.736 -0.028 1.00 0.00 C ATOM 423 OD1 ASP A 29 -9.157 16.657 -0.480 1.00 0.00 O ATOM 424 OD2 ASP A 29 -7.469 17.814 0.321 1.00 0.00 O ATOM 0 H ASP A 29 -6.644 12.904 0.275 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.922 14.897 2.038 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.185 15.705 0.463 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.065 15.009 -0.883 1.00 0.00 H new ATOM 429 N LYS A 30 -9.305 13.072 -0.299 1.00 0.00 N ATOM 430 CA LYS A 30 -10.580 12.628 -0.849 1.00 0.00 C ATOM 431 C LYS A 30 -10.929 11.228 -0.352 1.00 0.00 C ATOM 432 O LYS A 30 -10.055 10.479 0.082 1.00 0.00 O ATOM 433 CB LYS A 30 -10.530 12.640 -2.379 1.00 0.00 C ATOM 434 CG LYS A 30 -10.408 14.032 -2.972 1.00 0.00 C ATOM 435 CD LYS A 30 -11.725 14.787 -2.900 1.00 0.00 C ATOM 436 CE LYS A 30 -11.602 16.181 -3.495 1.00 0.00 C ATOM 437 NZ LYS A 30 -12.856 16.967 -3.329 1.00 0.00 N ATOM 0 H LYS A 30 -8.498 12.538 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.353 13.318 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.685 12.037 -2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.432 12.166 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.638 14.590 -2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.086 13.959 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.495 14.229 -3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.047 14.861 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.777 16.709 -3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.359 16.104 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.732 17.911 -3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.639 16.477 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.074 17.063 -2.317 1.00 0.00 H new ATOM 451 N GLU A 31 -12.211 10.884 -0.419 1.00 0.00 N ATOM 452 CA GLU A 31 -12.674 9.574 0.024 1.00 0.00 C ATOM 453 C GLU A 31 -12.049 8.464 -0.816 1.00 0.00 C ATOM 454 O GLU A 31 -11.972 7.313 -0.385 1.00 0.00 O ATOM 455 CB GLU A 31 -14.199 9.493 -0.059 1.00 0.00 C ATOM 456 CG GLU A 31 -14.744 9.660 -1.467 1.00 0.00 C ATOM 457 CD GLU A 31 -16.218 10.014 -1.485 1.00 0.00 C ATOM 458 OE1 GLU A 31 -17.047 9.119 -1.217 1.00 0.00 O ATOM 459 OE2 GLU A 31 -16.543 11.187 -1.768 1.00 0.00 O ATOM 0 H GLU A 31 -12.947 11.494 -0.775 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.366 9.439 1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.525 8.530 0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.630 10.262 0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.181 10.440 -1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.589 8.736 -2.024 1.00 0.00 H new ATOM 466 N ASP A 32 -11.605 8.816 -2.018 1.00 0.00 N ATOM 467 CA ASP A 32 -10.985 7.852 -2.919 1.00 0.00 C ATOM 468 C ASP A 32 -9.474 7.807 -2.713 1.00 0.00 C ATOM 469 O ASP A 32 -8.711 7.686 -3.671 1.00 0.00 O ATOM 470 CB ASP A 32 -11.305 8.202 -4.374 1.00 0.00 C ATOM 471 CG ASP A 32 -11.127 9.679 -4.664 1.00 0.00 C ATOM 472 OD1 ASP A 32 -9.979 10.165 -4.589 1.00 0.00 O ATOM 473 OD2 ASP A 32 -12.136 10.349 -4.970 1.00 0.00 O ATOM 0 H ASP A 32 -11.663 9.764 -2.391 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.393 6.867 -2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.659 7.624 -5.035 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.331 7.911 -4.598 1.00 0.00 H new ATOM 478 N GLU A 33 -9.050 7.907 -1.457 1.00 0.00 N ATOM 479 CA GLU A 33 -7.631 7.881 -1.127 1.00 0.00 C ATOM 480 C GLU A 33 -7.382 7.070 0.143 1.00 0.00 C ATOM 481 O GLU A 33 -8.323 6.621 0.800 1.00 0.00 O ATOM 482 CB GLU A 33 -7.098 9.303 -0.949 1.00 0.00 C ATOM 483 CG GLU A 33 -6.894 10.044 -2.260 1.00 0.00 C ATOM 484 CD GLU A 33 -5.570 9.710 -2.919 1.00 0.00 C ATOM 485 OE1 GLU A 33 -4.537 9.731 -2.217 1.00 0.00 O ATOM 486 OE2 GLU A 33 -5.567 9.427 -4.135 1.00 0.00 O ATOM 0 H GLU A 33 -9.669 8.007 -0.652 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.102 7.404 -1.952 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.792 9.867 -0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.150 9.262 -0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.708 9.798 -2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.944 11.118 -2.078 1.00 0.00 H new ATOM 493 N LEU A 34 -6.112 6.889 0.484 1.00 0.00 N ATOM 494 CA LEU A 34 -5.739 6.134 1.675 1.00 0.00 C ATOM 495 C LEU A 34 -4.842 6.964 2.588 1.00 0.00 C ATOM 496 O LEU A 34 -3.910 7.624 2.126 1.00 0.00 O ATOM 497 CB LEU A 34 -5.026 4.840 1.279 1.00 0.00 C ATOM 498 CG LEU A 34 -5.196 3.659 2.236 1.00 0.00 C ATOM 499 CD1 LEU A 34 -4.904 2.348 1.525 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.294 3.823 3.451 1.00 0.00 C ATOM 0 H LEU A 34 -5.322 7.255 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.651 5.888 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.384 4.538 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.961 5.051 1.180 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.231 3.639 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.030 1.520 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.592 2.226 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.879 2.356 1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.428 2.974 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.254 3.870 3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.553 4.743 3.975 1.00 0.00 H new ATOM 512 N SER A 35 -5.127 6.925 3.885 1.00 0.00 N ATOM 513 CA SER A 35 -4.347 7.675 4.862 1.00 0.00 C ATOM 514 C SER A 35 -3.416 6.749 5.640 1.00 0.00 C ATOM 515 O SER A 35 -3.803 5.650 6.035 1.00 0.00 O ATOM 516 CB SER A 35 -5.275 8.414 5.829 1.00 0.00 C ATOM 517 OG SER A 35 -5.970 7.503 6.664 1.00 0.00 O ATOM 0 H SER A 35 -5.893 6.382 4.284 1.00 0.00 H new ATOM 0 HA SER A 35 -3.740 8.404 4.324 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.693 9.103 6.442 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.990 9.014 5.266 1.00 0.00 H new ATOM 0 HG SER A 35 -6.555 7.999 7.274 1.00 0.00 H new ATOM 523 N PHE A 36 -2.185 7.203 5.854 1.00 0.00 N ATOM 524 CA PHE A 36 -1.197 6.416 6.583 1.00 0.00 C ATOM 525 C PHE A 36 -0.059 7.301 7.081 1.00 0.00 C ATOM 526 O PHE A 36 0.158 8.400 6.569 1.00 0.00 O ATOM 527 CB PHE A 36 -0.641 5.305 5.691 1.00 0.00 C ATOM 528 CG PHE A 36 -0.148 5.793 4.360 1.00 0.00 C ATOM 529 CD1 PHE A 36 1.044 6.493 4.261 1.00 0.00 C ATOM 530 CD2 PHE A 36 -0.877 5.553 3.206 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.500 6.945 3.037 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.426 6.002 1.979 1.00 0.00 C ATOM 533 CZ PHE A 36 0.765 6.698 1.894 1.00 0.00 C ATOM 0 H PHE A 36 -1.848 8.111 5.533 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.690 5.967 7.446 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.177 4.808 6.212 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.418 4.557 5.530 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.624 6.688 5.151 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -1.808 5.009 3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.430 7.491 2.974 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.004 5.809 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.120 7.048 0.936 1.00 0.00 H new ATOM 543 N GLN A 37 0.666 6.815 8.083 1.00 0.00 N ATOM 544 CA GLN A 37 1.782 7.561 8.653 1.00 0.00 C ATOM 545 C GLN A 37 3.113 6.915 8.283 1.00 0.00 C ATOM 546 O GLN A 37 3.147 5.838 7.691 1.00 0.00 O ATOM 547 CB GLN A 37 1.646 7.642 10.173 1.00 0.00 C ATOM 548 CG GLN A 37 0.462 8.477 10.635 1.00 0.00 C ATOM 549 CD GLN A 37 0.313 8.496 12.144 1.00 0.00 C ATOM 550 OE1 GLN A 37 0.090 7.459 12.770 1.00 0.00 O ATOM 551 NE2 GLN A 37 0.437 9.677 12.738 1.00 0.00 N ATOM 0 H GLN A 37 0.501 5.907 8.517 1.00 0.00 H new ATOM 0 HA GLN A 37 1.761 8.570 8.240 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.547 6.634 10.575 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.561 8.063 10.589 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.579 9.498 10.273 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.451 8.083 10.189 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.622 10.511 12.181 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.348 9.750 13.751 1.00 0.00 H new ATOM 560 N GLU A 38 4.207 7.585 8.635 1.00 0.00 N ATOM 561 CA GLU A 38 5.542 7.076 8.339 1.00 0.00 C ATOM 562 C GLU A 38 5.821 5.795 9.119 1.00 0.00 C ATOM 563 O GLU A 38 5.971 5.818 10.339 1.00 0.00 O ATOM 564 CB GLU A 38 6.599 8.130 8.672 1.00 0.00 C ATOM 565 CG GLU A 38 8.026 7.631 8.515 1.00 0.00 C ATOM 566 CD GLU A 38 9.024 8.462 9.297 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.848 8.600 10.525 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.980 8.977 8.679 1.00 0.00 O ATOM 0 H GLU A 38 4.195 8.480 9.125 1.00 0.00 H new ATOM 0 HA GLU A 38 5.589 6.849 7.274 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.453 8.996 8.026 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.452 8.469 9.698 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.083 6.594 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.297 7.643 7.459 1.00 0.00 H new ATOM 575 N GLY A 39 5.888 4.675 8.403 1.00 0.00 N ATOM 576 CA GLY A 39 6.148 3.400 9.044 1.00 0.00 C ATOM 577 C GLY A 39 4.941 2.483 9.019 1.00 0.00 C ATOM 578 O GLY A 39 4.666 1.783 9.993 1.00 0.00 O ATOM 0 H GLY A 39 5.767 4.629 7.391 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.984 2.909 8.545 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.450 3.571 10.077 1.00 0.00 H new ATOM 582 N ALA A 40 4.220 2.485 7.903 1.00 0.00 N ATOM 583 CA ALA A 40 3.037 1.647 7.755 1.00 0.00 C ATOM 584 C ALA A 40 3.209 0.652 6.614 1.00 0.00 C ATOM 585 O ALA A 40 3.909 0.926 5.639 1.00 0.00 O ATOM 586 CB ALA A 40 1.805 2.509 7.527 1.00 0.00 C ATOM 0 H ALA A 40 4.435 3.058 7.087 1.00 0.00 H new ATOM 0 HA ALA A 40 2.904 1.081 8.677 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.929 1.870 7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.665 3.175 8.378 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.937 3.101 6.621 1.00 0.00 H new ATOM 592 N ILE A 41 2.566 -0.506 6.741 1.00 0.00 N ATOM 593 CA ILE A 41 2.647 -1.540 5.718 1.00 0.00 C ATOM 594 C ILE A 41 1.384 -1.571 4.866 1.00 0.00 C ATOM 595 O ILE A 41 0.277 -1.726 5.383 1.00 0.00 O ATOM 596 CB ILE A 41 2.867 -2.932 6.342 1.00 0.00 C ATOM 597 CG1 ILE A 41 4.094 -2.918 7.254 1.00 0.00 C ATOM 598 CG2 ILE A 41 3.022 -3.982 5.253 1.00 0.00 C ATOM 599 CD1 ILE A 41 5.372 -2.534 6.543 1.00 0.00 C ATOM 0 H ILE A 41 1.984 -0.750 7.542 1.00 0.00 H new ATOM 0 HA ILE A 41 3.501 -1.294 5.087 1.00 0.00 H new ATOM 0 HB ILE A 41 1.994 -3.186 6.943 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.920 -2.220 8.073 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.218 -3.906 7.698 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.177 -4.960 5.710 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.121 -4.006 4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.880 -3.734 4.628 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.200 -2.545 7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.570 -3.246 5.742 1.00 0.00 H new ATOM 0 HD13 ILE A 41 5.268 -1.534 6.122 1.00 0.00 H new ATOM 611 N ILE A 42 1.558 -1.424 3.556 1.00 0.00 N ATOM 612 CA ILE A 42 0.431 -1.438 2.631 1.00 0.00 C ATOM 613 C ILE A 42 0.649 -2.455 1.515 1.00 0.00 C ATOM 614 O ILE A 42 1.666 -2.420 0.820 1.00 0.00 O ATOM 615 CB ILE A 42 0.198 -0.049 2.008 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.044 0.991 3.102 1.00 0.00 C ATOM 617 CG2 ILE A 42 -0.978 -0.093 1.042 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.174 2.415 2.642 1.00 0.00 C ATOM 0 H ILE A 42 2.467 -1.294 3.112 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.449 -1.720 3.209 1.00 0.00 H new ATOM 0 HB ILE A 42 1.090 0.238 1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.065 0.889 3.469 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.619 0.784 3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.131 0.896 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.769 -0.809 0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.877 -0.398 1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.016 3.098 3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.203 2.534 2.302 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.508 2.641 1.822 1.00 0.00 H new ATOM 630 N TYR A 43 -0.311 -3.356 1.348 1.00 0.00 N ATOM 631 CA TYR A 43 -0.224 -4.383 0.316 1.00 0.00 C ATOM 632 C TYR A 43 -0.716 -3.849 -1.027 1.00 0.00 C ATOM 633 O TYR A 43 -1.867 -3.433 -1.159 1.00 0.00 O ATOM 634 CB TYR A 43 -1.041 -5.611 0.719 1.00 0.00 C ATOM 635 CG TYR A 43 -0.441 -6.385 1.871 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.884 -6.800 1.841 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.201 -6.702 2.991 1.00 0.00 C ATOM 638 CE1 TYR A 43 1.436 -7.507 2.891 1.00 0.00 C ATOM 639 CE2 TYR A 43 -0.658 -7.408 4.047 1.00 0.00 C ATOM 640 CZ TYR A 43 0.661 -7.810 3.992 1.00 0.00 C ATOM 641 OH TYR A 43 1.205 -8.514 5.040 1.00 0.00 O ATOM 0 H TYR A 43 -1.159 -3.397 1.913 1.00 0.00 H new ATOM 0 HA TYR A 43 0.822 -4.669 0.212 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.048 -5.294 0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.136 -6.273 -0.142 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.494 -6.566 0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.234 -6.391 3.036 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.469 -7.821 2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.262 -7.644 4.911 1.00 0.00 H new ATOM 0 HH TYR A 43 0.526 -8.642 5.735 1.00 0.00 H new ATOM 651 N VAL A 44 0.166 -3.865 -2.021 1.00 0.00 N ATOM 652 CA VAL A 44 -0.176 -3.385 -3.354 1.00 0.00 C ATOM 653 C VAL A 44 -0.904 -4.459 -4.156 1.00 0.00 C ATOM 654 O VAL A 44 -0.334 -5.503 -4.472 1.00 0.00 O ATOM 655 CB VAL A 44 1.077 -2.942 -4.131 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.725 -2.623 -5.576 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.726 -1.743 -3.455 1.00 0.00 C ATOM 0 H VAL A 44 1.123 -4.205 -1.928 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.834 -2.526 -3.221 1.00 0.00 H new ATOM 0 HB VAL A 44 1.793 -3.764 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.623 -2.312 -6.109 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.309 -3.510 -6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.010 -1.818 -5.602 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.610 -1.443 -4.017 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.018 -0.915 -3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.016 -2.011 -2.439 1.00 0.00 H new ATOM 667 N ILE A 45 -2.165 -4.195 -4.479 1.00 0.00 N ATOM 668 CA ILE A 45 -2.970 -5.139 -5.245 1.00 0.00 C ATOM 669 C ILE A 45 -3.252 -4.611 -6.648 1.00 0.00 C ATOM 670 O ILE A 45 -3.677 -5.356 -7.531 1.00 0.00 O ATOM 671 CB ILE A 45 -4.308 -5.438 -4.543 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.064 -4.137 -4.266 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.069 -6.203 -3.251 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.438 -4.351 -3.672 1.00 0.00 C ATOM 0 H ILE A 45 -2.652 -3.336 -4.223 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.392 -6.060 -5.316 1.00 0.00 H new ATOM 0 HB ILE A 45 -4.917 -6.058 -5.201 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.475 -3.522 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.163 -3.578 -5.197 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -5.024 -6.407 -2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.567 -7.145 -3.473 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.445 -5.607 -2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.915 -3.386 -3.502 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.044 -4.940 -4.360 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.346 -4.882 -2.725 1.00 0.00 H new ATOM 686 N LYS A 46 -3.009 -3.320 -6.848 1.00 0.00 N ATOM 687 CA LYS A 46 -3.233 -2.690 -8.143 1.00 0.00 C ATOM 688 C LYS A 46 -2.206 -1.592 -8.399 1.00 0.00 C ATOM 689 O LYS A 46 -1.792 -0.887 -7.477 1.00 0.00 O ATOM 690 CB LYS A 46 -4.646 -2.108 -8.214 1.00 0.00 C ATOM 691 CG LYS A 46 -5.229 -2.095 -9.615 1.00 0.00 C ATOM 692 CD LYS A 46 -6.674 -1.622 -9.614 1.00 0.00 C ATOM 693 CE LYS A 46 -7.297 -1.729 -10.998 1.00 0.00 C ATOM 694 NZ LYS A 46 -7.489 -3.147 -11.410 1.00 0.00 N ATOM 0 H LYS A 46 -2.656 -2.689 -6.128 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.123 -3.453 -8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.301 -2.686 -7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.630 -1.089 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.632 -1.443 -10.252 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.173 -3.096 -10.043 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.252 -2.217 -8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.719 -0.588 -9.273 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.258 -1.215 -11.005 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.660 -1.223 -11.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.107 -3.185 -12.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.567 -3.569 -11.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.927 -3.679 -10.631 1.00 0.00 H new ATOM 708 N LYS A 47 -1.799 -1.449 -9.655 1.00 0.00 N ATOM 709 CA LYS A 47 -0.823 -0.434 -10.033 1.00 0.00 C ATOM 710 C LYS A 47 -1.241 0.270 -11.322 1.00 0.00 C ATOM 711 O LYS A 47 -1.220 -0.325 -12.399 1.00 0.00 O ATOM 712 CB LYS A 47 0.560 -1.066 -10.210 1.00 0.00 C ATOM 713 CG LYS A 47 1.026 -1.857 -9.000 1.00 0.00 C ATOM 714 CD LYS A 47 2.539 -1.839 -8.871 1.00 0.00 C ATOM 715 CE LYS A 47 3.012 -0.666 -8.028 1.00 0.00 C ATOM 716 NZ LYS A 47 4.403 -0.863 -7.533 1.00 0.00 N ATOM 0 H LYS A 47 -2.130 -2.024 -10.430 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.778 0.306 -9.234 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.541 -1.724 -11.079 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.285 -0.280 -10.421 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.578 -1.441 -8.098 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.679 -2.887 -9.082 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.878 -2.772 -8.421 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.989 -1.781 -9.862 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.963 0.249 -8.619 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.340 -0.534 -7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.743 0.016 -7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.416 -1.629 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.023 -1.114 -8.330 1.00 0.00 H new ATOM 730 N ASN A 48 -1.615 1.538 -11.202 1.00 0.00 N ATOM 731 CA ASN A 48 -2.036 2.323 -12.358 1.00 0.00 C ATOM 732 C ASN A 48 -0.830 2.880 -13.106 1.00 0.00 C ATOM 733 O ASN A 48 0.273 2.952 -12.561 1.00 0.00 O ATOM 734 CB ASN A 48 -2.951 3.468 -11.917 1.00 0.00 C ATOM 735 CG ASN A 48 -4.160 2.977 -11.142 1.00 0.00 C ATOM 736 OD1 ASN A 48 -4.813 2.011 -11.536 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.463 3.643 -10.035 1.00 0.00 N ATOM 0 H ASN A 48 -1.636 2.045 -10.317 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.586 1.666 -13.031 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.385 4.164 -11.299 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.286 4.021 -12.795 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.266 3.360 -9.473 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.893 4.438 -9.746 1.00 0.00 H new ATOM 744 N ASP A 49 -1.046 3.275 -14.356 1.00 0.00 N ATOM 745 CA ASP A 49 0.024 3.828 -15.179 1.00 0.00 C ATOM 746 C ASP A 49 0.678 5.021 -14.489 1.00 0.00 C ATOM 747 O ASP A 49 1.890 5.217 -14.583 1.00 0.00 O ATOM 748 CB ASP A 49 -0.521 4.248 -16.544 1.00 0.00 C ATOM 749 CG ASP A 49 -1.419 3.193 -17.160 1.00 0.00 C ATOM 750 OD1 ASP A 49 -2.594 3.100 -16.746 1.00 0.00 O ATOM 751 OD2 ASP A 49 -0.947 2.458 -18.053 1.00 0.00 O ATOM 0 H ASP A 49 -1.952 3.223 -14.822 1.00 0.00 H new ATOM 0 HA ASP A 49 0.779 3.054 -15.320 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.079 5.179 -16.438 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.312 4.450 -17.218 1.00 0.00 H new ATOM 756 N ASP A 50 -0.132 5.816 -13.797 1.00 0.00 N ATOM 757 CA ASP A 50 0.368 6.989 -13.092 1.00 0.00 C ATOM 758 C ASP A 50 0.896 6.610 -11.711 1.00 0.00 C ATOM 759 O ASP A 50 0.795 5.458 -11.293 1.00 0.00 O ATOM 760 CB ASP A 50 -0.736 8.039 -12.958 1.00 0.00 C ATOM 761 CG ASP A 50 -2.112 7.417 -12.817 1.00 0.00 C ATOM 762 OD1 ASP A 50 -2.613 6.854 -13.811 1.00 0.00 O ATOM 763 OD2 ASP A 50 -2.687 7.495 -11.712 1.00 0.00 O ATOM 0 H ASP A 50 -1.138 5.668 -13.710 1.00 0.00 H new ATOM 0 HA ASP A 50 1.189 7.408 -13.673 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.533 8.666 -12.090 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.722 8.690 -13.832 1.00 0.00 H new ATOM 768 N GLY A 51 1.461 7.588 -11.010 1.00 0.00 N ATOM 769 CA GLY A 51 1.999 7.338 -9.686 1.00 0.00 C ATOM 770 C GLY A 51 0.911 7.125 -8.651 1.00 0.00 C ATOM 771 O GLY A 51 0.732 7.947 -7.752 1.00 0.00 O ATOM 0 H GLY A 51 1.556 8.550 -11.336 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.643 6.459 -9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.623 8.180 -9.385 1.00 0.00 H new ATOM 775 N TRP A 52 0.185 6.021 -8.777 1.00 0.00 N ATOM 776 CA TRP A 52 -0.891 5.703 -7.845 1.00 0.00 C ATOM 777 C TRP A 52 -1.210 4.213 -7.867 1.00 0.00 C ATOM 778 O TRP A 52 -1.558 3.659 -8.911 1.00 0.00 O ATOM 779 CB TRP A 52 -2.145 6.510 -8.188 1.00 0.00 C ATOM 780 CG TRP A 52 -1.913 7.992 -8.200 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.383 8.729 -9.220 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.201 8.914 -7.144 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.325 10.054 -8.862 1.00 0.00 N ATOM 784 CE2 TRP A 52 -1.823 10.193 -7.593 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.746 8.782 -5.864 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.968 11.332 -6.805 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.890 9.913 -5.083 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.504 11.174 -5.555 1.00 0.00 C ATOM 0 H TRP A 52 0.321 5.331 -9.515 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.558 5.969 -6.842 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.512 6.199 -9.166 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.927 6.278 -7.465 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.057 8.329 -10.169 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.969 10.811 -9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.049 7.814 -5.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.669 12.305 -7.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.308 9.823 -4.091 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.632 12.039 -4.921 1.00 0.00 H new ATOM 799 N TYR A 53 -1.089 3.568 -6.712 1.00 0.00 N ATOM 800 CA TYR A 53 -1.362 2.141 -6.600 1.00 0.00 C ATOM 801 C TYR A 53 -2.508 1.880 -5.628 1.00 0.00 C ATOM 802 O TYR A 53 -2.771 2.683 -4.734 1.00 0.00 O ATOM 803 CB TYR A 53 -0.109 1.395 -6.140 1.00 0.00 C ATOM 804 CG TYR A 53 1.145 1.802 -6.882 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.112 2.075 -8.244 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.361 1.916 -6.221 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.255 2.446 -8.926 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.509 2.288 -6.894 1.00 0.00 C ATOM 809 CZ TYR A 53 3.450 2.552 -8.247 1.00 0.00 C ATOM 810 OH TYR A 53 4.590 2.922 -8.922 1.00 0.00 O ATOM 0 H TYR A 53 -0.803 4.012 -5.839 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.654 1.775 -7.584 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.037 1.570 -5.074 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.266 0.324 -6.269 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.177 1.996 -8.779 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.410 1.710 -5.162 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.212 2.652 -9.985 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.446 2.372 -6.364 1.00 0.00 H new ATOM 0 HH TYR A 53 5.345 2.950 -8.298 1.00 0.00 H new ATOM 820 N GLU A 54 -3.185 0.751 -5.811 1.00 0.00 N ATOM 821 CA GLU A 54 -4.303 0.384 -4.950 1.00 0.00 C ATOM 822 C GLU A 54 -3.894 -0.707 -3.963 1.00 0.00 C ATOM 823 O GLU A 54 -3.431 -1.777 -4.358 1.00 0.00 O ATOM 824 CB GLU A 54 -5.489 -0.094 -5.791 1.00 0.00 C ATOM 825 CG GLU A 54 -6.835 0.114 -5.119 1.00 0.00 C ATOM 826 CD GLU A 54 -7.992 -0.371 -5.970 1.00 0.00 C ATOM 827 OE1 GLU A 54 -8.102 -1.597 -6.181 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.791 0.476 -6.424 1.00 0.00 O ATOM 0 H GLU A 54 -2.979 0.075 -6.547 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.599 1.269 -4.387 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.483 0.434 -6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.363 -1.154 -6.012 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.845 -0.412 -4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.968 1.174 -4.901 1.00 0.00 H new ATOM 835 N GLY A 55 -4.070 -0.427 -2.675 1.00 0.00 N ATOM 836 CA GLY A 55 -3.713 -1.392 -1.650 1.00 0.00 C ATOM 837 C GLY A 55 -4.680 -1.382 -0.483 1.00 0.00 C ATOM 838 O GLY A 55 -5.506 -0.478 -0.359 1.00 0.00 O ATOM 0 H GLY A 55 -4.453 0.450 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.687 -2.390 -2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.708 -1.177 -1.287 1.00 0.00 H new ATOM 842 N VAL A 56 -4.579 -2.391 0.376 1.00 0.00 N ATOM 843 CA VAL A 56 -5.452 -2.497 1.539 1.00 0.00 C ATOM 844 C VAL A 56 -4.673 -2.286 2.831 1.00 0.00 C ATOM 845 O VAL A 56 -3.601 -2.861 3.022 1.00 0.00 O ATOM 846 CB VAL A 56 -6.153 -3.867 1.591 1.00 0.00 C ATOM 847 CG1 VAL A 56 -7.086 -3.942 2.790 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.911 -4.128 0.299 1.00 0.00 C ATOM 0 H VAL A 56 -3.901 -3.148 0.288 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.206 -1.716 1.442 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.393 -4.641 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.573 -4.917 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.513 -3.803 3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.842 -3.160 2.712 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.400 -5.101 0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.663 -3.352 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.215 -4.119 -0.540 1.00 0.00 H new ATOM 858 N MET A 57 -5.219 -1.460 3.717 1.00 0.00 N ATOM 859 CA MET A 57 -4.574 -1.174 4.994 1.00 0.00 C ATOM 860 C MET A 57 -5.600 -1.125 6.122 1.00 0.00 C ATOM 861 O MET A 57 -6.487 -0.274 6.129 1.00 0.00 O ATOM 862 CB MET A 57 -3.816 0.153 4.922 1.00 0.00 C ATOM 863 CG MET A 57 -2.773 0.316 6.015 1.00 0.00 C ATOM 864 SD MET A 57 -3.498 0.748 7.609 1.00 0.00 S ATOM 865 CE MET A 57 -3.775 2.503 7.390 1.00 0.00 C ATOM 0 H MET A 57 -6.106 -0.977 3.575 1.00 0.00 H new ATOM 0 HA MET A 57 -3.867 -1.977 5.203 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.328 0.231 3.951 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.530 0.974 4.987 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.210 -0.612 6.116 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.063 1.089 5.722 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.428 3.039 8.273 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.226 2.852 6.515 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.840 2.688 7.248 1.00 0.00 H new ATOM 875 N ASN A 58 -5.473 -2.046 7.071 1.00 0.00 N ATOM 876 CA ASN A 58 -6.391 -2.109 8.203 1.00 0.00 C ATOM 877 C ASN A 58 -7.835 -2.224 7.727 1.00 0.00 C ATOM 878 O ASN A 58 -8.740 -1.623 8.303 1.00 0.00 O ATOM 879 CB ASN A 58 -6.230 -0.870 9.086 1.00 0.00 C ATOM 880 CG ASN A 58 -7.056 -0.953 10.355 1.00 0.00 C ATOM 881 OD1 ASN A 58 -6.846 -1.833 11.190 1.00 0.00 O ATOM 882 ND2 ASN A 58 -8.002 -0.033 10.506 1.00 0.00 N ATOM 0 H ASN A 58 -4.744 -2.759 7.079 1.00 0.00 H new ATOM 0 HA ASN A 58 -6.148 -2.997 8.787 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.179 -0.748 9.347 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.523 0.015 8.522 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.589 -0.038 11.340 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.141 0.678 9.788 1.00 0.00 H new ATOM 889 N GLY A 59 -8.044 -3.003 6.669 1.00 0.00 N ATOM 890 CA GLY A 59 -9.381 -3.183 6.132 1.00 0.00 C ATOM 891 C GLY A 59 -9.792 -2.051 5.210 1.00 0.00 C ATOM 892 O GLY A 59 -10.477 -2.273 4.212 1.00 0.00 O ATOM 0 H GLY A 59 -7.312 -3.512 6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.427 -4.126 5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.093 -3.255 6.954 1.00 0.00 H new ATOM 896 N VAL A 60 -9.377 -0.835 5.547 1.00 0.00 N ATOM 897 CA VAL A 60 -9.708 0.336 4.743 1.00 0.00 C ATOM 898 C VAL A 60 -8.853 0.394 3.482 1.00 0.00 C ATOM 899 O VAL A 60 -7.624 0.389 3.549 1.00 0.00 O ATOM 900 CB VAL A 60 -9.516 1.639 5.541 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.800 2.850 4.666 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.402 1.643 6.776 1.00 0.00 C ATOM 0 H VAL A 60 -8.811 -0.634 6.371 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.758 0.242 4.464 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.477 1.694 5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.659 3.761 5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.117 2.853 3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.828 2.805 4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.253 2.571 7.328 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.447 1.564 6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.143 0.797 7.413 1.00 0.00 H new ATOM 912 N THR A 61 -9.514 0.452 2.329 1.00 0.00 N ATOM 913 CA THR A 61 -8.816 0.511 1.050 1.00 0.00 C ATOM 914 C THR A 61 -8.926 1.898 0.428 1.00 0.00 C ATOM 915 O THR A 61 -9.937 2.581 0.584 1.00 0.00 O ATOM 916 CB THR A 61 -9.370 -0.529 0.059 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.572 -1.782 0.723 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.421 -0.718 -1.114 1.00 0.00 C ATOM 0 H THR A 61 -10.531 0.459 2.255 1.00 0.00 H new ATOM 0 HA THR A 61 -7.768 0.288 1.251 1.00 0.00 H new ATOM 0 HB THR A 61 -10.324 -0.163 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.926 -2.437 0.086 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.834 -1.457 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.294 0.231 -1.636 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.454 -1.063 -0.748 1.00 0.00 H new ATOM 926 N GLY A 62 -7.878 2.311 -0.279 1.00 0.00 N ATOM 927 CA GLY A 62 -7.876 3.615 -0.915 1.00 0.00 C ATOM 928 C GLY A 62 -6.727 3.785 -1.888 1.00 0.00 C ATOM 929 O GLY A 62 -5.810 2.963 -1.928 1.00 0.00 O ATOM 0 H GLY A 62 -7.029 1.764 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.819 3.760 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.817 4.389 -0.150 1.00 0.00 H new ATOM 933 N LEU A 63 -6.775 4.851 -2.677 1.00 0.00 N ATOM 934 CA LEU A 63 -5.730 5.126 -3.658 1.00 0.00 C ATOM 935 C LEU A 63 -4.607 5.951 -3.039 1.00 0.00 C ATOM 936 O LEU A 63 -4.847 7.005 -2.448 1.00 0.00 O ATOM 937 CB LEU A 63 -6.315 5.864 -4.862 1.00 0.00 C ATOM 938 CG LEU A 63 -7.199 5.035 -5.795 1.00 0.00 C ATOM 939 CD1 LEU A 63 -6.356 4.048 -6.589 1.00 0.00 C ATOM 940 CD2 LEU A 63 -8.272 4.304 -5.001 1.00 0.00 C ATOM 0 H LEU A 63 -7.527 5.540 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 63 -5.317 4.173 -3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.899 6.708 -4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.491 6.275 -5.446 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.690 5.710 -6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.001 3.466 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.624 4.592 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.838 3.377 -5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.892 3.719 -5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.800 3.640 -4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.894 5.029 -4.476 1.00 0.00 H new ATOM 952 N PHE A 64 -3.377 5.465 -3.178 1.00 0.00 N ATOM 953 CA PHE A 64 -2.215 6.158 -2.634 1.00 0.00 C ATOM 954 C PHE A 64 -1.064 6.161 -3.637 1.00 0.00 C ATOM 955 O PHE A 64 -0.858 5.207 -4.387 1.00 0.00 O ATOM 956 CB PHE A 64 -1.766 5.498 -1.328 1.00 0.00 C ATOM 957 CG PHE A 64 -1.270 4.093 -1.507 1.00 0.00 C ATOM 958 CD1 PHE A 64 -2.155 3.027 -1.516 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.083 3.836 -1.666 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.700 1.731 -1.679 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.543 2.544 -1.832 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.350 1.490 -1.839 1.00 0.00 C ATOM 0 H PHE A 64 -3.160 4.594 -3.663 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.501 7.190 -2.432 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.976 6.100 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.600 5.494 -0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.212 3.210 -1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 64 0.786 4.656 -1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.400 0.909 -1.681 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.600 2.358 -1.956 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.007 0.479 -1.969 1.00 0.00 H new ATOM 972 N PRO A 65 -0.295 7.260 -3.652 1.00 0.00 N ATOM 973 CA PRO A 65 0.847 7.415 -4.557 1.00 0.00 C ATOM 974 C PRO A 65 2.004 6.492 -4.193 1.00 0.00 C ATOM 975 O PRO A 65 2.273 6.253 -3.017 1.00 0.00 O ATOM 976 CB PRO A 65 1.252 8.879 -4.370 1.00 0.00 C ATOM 977 CG PRO A 65 0.773 9.233 -3.004 1.00 0.00 C ATOM 978 CD PRO A 65 -0.484 8.437 -2.786 1.00 0.00 C ATOM 0 HA PRO A 65 0.590 7.158 -5.585 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.331 9.005 -4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.795 9.516 -5.127 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.524 8.990 -2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.576 10.302 -2.924 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.603 8.152 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.372 9.003 -3.065 1.00 0.00 H new ATOM 986 N GLY A 66 2.686 5.976 -5.211 1.00 0.00 N ATOM 987 CA GLY A 66 3.807 5.084 -4.976 1.00 0.00 C ATOM 988 C GLY A 66 5.099 5.835 -4.712 1.00 0.00 C ATOM 989 O GLY A 66 6.168 5.231 -4.627 1.00 0.00 O ATOM 0 H GLY A 66 2.483 6.159 -6.194 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.584 4.441 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.938 4.434 -5.841 1.00 0.00 H new ATOM 993 N ASN A 67 4.999 7.154 -4.584 1.00 0.00 N ATOM 994 CA ASN A 67 6.170 7.986 -4.331 1.00 0.00 C ATOM 995 C ASN A 67 6.407 8.150 -2.832 1.00 0.00 C ATOM 996 O ASN A 67 7.549 8.213 -2.378 1.00 0.00 O ATOM 997 CB ASN A 67 5.995 9.359 -4.983 1.00 0.00 C ATOM 998 CG ASN A 67 5.773 9.263 -6.481 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.998 8.216 -7.087 1.00 0.00 O ATOM 1000 ND2 ASN A 67 5.328 10.359 -7.084 1.00 0.00 N ATOM 0 H ASN A 67 4.121 7.669 -4.651 1.00 0.00 H new ATOM 0 HA ASN A 67 7.038 7.491 -4.767 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.149 9.871 -4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.879 9.967 -4.787 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.159 10.355 -8.090 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.155 11.205 -6.541 1.00 0.00 H new ATOM 1007 N TYR A 68 5.320 8.219 -2.072 1.00 0.00 N ATOM 1008 CA TYR A 68 5.409 8.377 -0.625 1.00 0.00 C ATOM 1009 C TYR A 68 5.704 7.042 0.052 1.00 0.00 C ATOM 1010 O TYR A 68 5.760 6.953 1.279 1.00 0.00 O ATOM 1011 CB TYR A 68 4.109 8.965 -0.074 1.00 0.00 C ATOM 1012 CG TYR A 68 3.962 10.448 -0.322 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.857 10.949 -1.613 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.930 11.349 0.735 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.723 12.305 -1.845 1.00 0.00 C ATOM 1016 CE2 TYR A 68 3.795 12.706 0.513 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.691 13.179 -0.778 1.00 0.00 C ATOM 1018 OH TYR A 68 3.559 14.530 -1.003 1.00 0.00 O ATOM 0 H TYR A 68 4.367 8.168 -2.433 1.00 0.00 H new ATOM 0 HA TYR A 68 6.229 9.062 -0.410 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.265 8.444 -0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 68 4.062 8.778 0.999 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.880 10.267 -2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.012 10.982 1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.644 12.678 -2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.771 13.393 1.346 1.00 0.00 H new ATOM 0 HH TYR A 68 3.553 15.005 -0.146 1.00 0.00 H new ATOM 1028 N VAL A 69 5.894 6.004 -0.757 1.00 0.00 N ATOM 1029 CA VAL A 69 6.186 4.674 -0.239 1.00 0.00 C ATOM 1030 C VAL A 69 7.464 4.113 -0.852 1.00 0.00 C ATOM 1031 O VAL A 69 8.035 4.703 -1.769 1.00 0.00 O ATOM 1032 CB VAL A 69 5.027 3.698 -0.513 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.802 4.079 0.304 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.698 3.666 -1.999 1.00 0.00 C ATOM 0 H VAL A 69 5.851 6.060 -1.775 1.00 0.00 H new ATOM 0 HA VAL A 69 6.318 4.776 0.838 1.00 0.00 H new ATOM 0 HB VAL A 69 5.338 2.698 -0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.994 3.378 0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.048 4.046 1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.485 5.087 0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.877 2.971 -2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.407 4.663 -2.329 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.575 3.341 -2.559 1.00 0.00 H new ATOM 1044 N GLU A 70 7.907 2.968 -0.341 1.00 0.00 N ATOM 1045 CA GLU A 70 9.118 2.328 -0.839 1.00 0.00 C ATOM 1046 C GLU A 70 8.962 0.809 -0.863 1.00 0.00 C ATOM 1047 O GLU A 70 8.435 0.215 0.078 1.00 0.00 O ATOM 1048 CB GLU A 70 10.319 2.713 0.027 1.00 0.00 C ATOM 1049 CG GLU A 70 11.646 2.650 -0.710 1.00 0.00 C ATOM 1050 CD GLU A 70 12.837 2.802 0.217 1.00 0.00 C ATOM 1051 OE1 GLU A 70 13.104 1.864 0.995 1.00 0.00 O ATOM 1052 OE2 GLU A 70 13.500 3.860 0.163 1.00 0.00 O ATOM 0 H GLU A 70 7.445 2.465 0.417 1.00 0.00 H new ATOM 0 HA GLU A 70 9.287 2.675 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.172 3.724 0.408 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.361 2.050 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 70 11.720 1.699 -1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.676 3.436 -1.465 1.00 0.00 H new ATOM 1059 N SER A 71 9.422 0.189 -1.943 1.00 0.00 N ATOM 1060 CA SER A 71 9.328 -1.258 -2.091 1.00 0.00 C ATOM 1061 C SER A 71 10.261 -1.966 -1.112 1.00 0.00 C ATOM 1062 O SER A 71 11.443 -1.632 -1.012 1.00 0.00 O ATOM 1063 CB SER A 71 9.670 -1.668 -3.525 1.00 0.00 C ATOM 1064 OG SER A 71 8.652 -1.270 -4.426 1.00 0.00 O ATOM 0 H SER A 71 9.864 0.666 -2.729 1.00 0.00 H new ATOM 0 HA SER A 71 8.303 -1.555 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 71 10.617 -1.216 -3.819 1.00 0.00 H new ATOM 0 HB3 SER A 71 9.803 -2.749 -3.576 1.00 0.00 H new ATOM 0 HG SER A 71 8.121 -2.052 -4.685 1.00 0.00 H new ATOM 1070 N ILE A 72 9.722 -2.944 -0.394 1.00 0.00 N ATOM 1071 CA ILE A 72 10.504 -3.700 0.577 1.00 0.00 C ATOM 1072 C ILE A 72 10.479 -5.192 0.262 1.00 0.00 C ATOM 1073 O ILE A 72 11.277 -5.962 0.793 1.00 0.00 O ATOM 1074 CB ILE A 72 9.986 -3.481 2.010 1.00 0.00 C ATOM 1075 CG1 ILE A 72 8.496 -3.815 2.094 1.00 0.00 C ATOM 1076 CG2 ILE A 72 10.239 -2.047 2.451 1.00 0.00 C ATOM 1077 CD1 ILE A 72 7.596 -2.676 1.669 1.00 0.00 C ATOM 0 H ILE A 72 8.746 -3.232 -0.466 1.00 0.00 H new ATOM 0 HA ILE A 72 11.529 -3.334 0.510 1.00 0.00 H new ATOM 0 HB ILE A 72 10.526 -4.148 2.682 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.291 -4.683 1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.252 -4.097 3.118 1.00 0.00 H new ATOM 0 HG21 ILE A 72 9.867 -1.908 3.466 1.00 0.00 H new ATOM 0 HG22 ILE A 72 11.309 -1.842 2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 72 9.722 -1.363 1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 72 6.554 -2.984 1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 72 7.773 -1.813 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 72 7.812 -2.408 0.635 1.00 0.00 H new