USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 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 27 THR OG1 : rot 180:sc= 0.0851 USER MOD Set 1.2: A 35 SER OG : rot 180:sc= 0 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+ -163:sc= -0.0213 (180deg=-0.194) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 177:sc= 0.456 USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= -0.0134 (180deg=-0.193) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 150:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 1.2 K(o=1.2,f=-0.092) 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= -1.25! C(o=-1.3!,f=-1.1!) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 67 ASN : amide:sc= -0.0756 K(o=-0.076,f=-1.4) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -1.143 -10.920 8.118 1.00 0.00 N ATOM 79 CA PRO A 9 -2.416 -11.035 8.836 1.00 0.00 C ATOM 80 C PRO A 9 -3.528 -11.600 7.960 1.00 0.00 C ATOM 81 O PRO A 9 -3.399 -11.699 6.740 1.00 0.00 O ATOM 82 CB PRO A 9 -2.729 -9.590 9.234 1.00 0.00 C ATOM 83 CG PRO A 9 -2.015 -8.756 8.228 1.00 0.00 C ATOM 84 CD PRO A 9 -0.770 -9.518 7.867 1.00 0.00 C ATOM 0 HA PRO A 9 -2.347 -11.720 9.681 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.802 -9.398 9.217 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.383 -9.374 10.245 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.637 -8.586 7.349 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.768 -7.777 8.638 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.488 -9.357 6.826 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.079 -9.213 8.478 1.00 0.00 H new ATOM 92 N PRO A 10 -4.647 -11.979 8.594 1.00 0.00 N ATOM 93 CA PRO A 10 -5.804 -12.539 7.890 1.00 0.00 C ATOM 94 C PRO A 10 -6.523 -11.499 7.036 1.00 0.00 C ATOM 95 O PRO A 10 -6.967 -11.794 5.926 1.00 0.00 O ATOM 96 CB PRO A 10 -6.712 -13.020 9.025 1.00 0.00 C ATOM 97 CG PRO A 10 -6.339 -12.171 10.192 1.00 0.00 C ATOM 98 CD PRO A 10 -4.870 -11.889 10.047 1.00 0.00 C ATOM 0 HA PRO A 10 -5.515 -13.327 7.194 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.765 -12.900 8.768 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.554 -14.077 9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.915 -11.246 10.201 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.547 -12.685 11.131 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.610 -10.903 10.433 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.266 -12.614 10.592 1.00 0.00 H new ATOM 106 N TRP A 11 -6.633 -10.284 7.561 1.00 0.00 N ATOM 107 CA TRP A 11 -7.298 -9.201 6.846 1.00 0.00 C ATOM 108 C TRP A 11 -6.630 -8.948 5.499 1.00 0.00 C ATOM 109 O TRP A 11 -7.303 -8.669 4.506 1.00 0.00 O ATOM 110 CB TRP A 11 -7.280 -7.922 7.686 1.00 0.00 C ATOM 111 CG TRP A 11 -5.897 -7.428 7.987 1.00 0.00 C ATOM 112 CD1 TRP A 11 -5.225 -7.542 9.170 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.020 -6.739 7.089 1.00 0.00 C ATOM 114 NE1 TRP A 11 -3.983 -6.967 9.062 1.00 0.00 N ATOM 115 CE2 TRP A 11 -3.832 -6.466 7.797 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.121 -6.326 5.759 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -2.756 -5.802 7.214 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.053 -5.664 5.183 1.00 0.00 C ATOM 119 CH2 TRP A 11 -2.883 -5.408 5.910 1.00 0.00 C ATOM 0 H TRP A 11 -6.271 -10.024 8.478 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.332 -9.497 6.668 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.830 -7.142 7.159 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -7.805 -8.104 8.624 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.613 -8.015 10.060 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.285 -6.921 9.805 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.018 -6.520 5.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.852 -5.605 7.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.122 -5.339 4.155 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.065 -4.889 5.432 1.00 0.00 H new ATOM 130 N ALA A 12 -5.306 -9.047 5.471 1.00 0.00 N ATOM 131 CA ALA A 12 -4.548 -8.831 4.245 1.00 0.00 C ATOM 132 C ALA A 12 -5.102 -9.675 3.101 1.00 0.00 C ATOM 133 O ALA A 12 -5.534 -10.813 3.291 1.00 0.00 O ATOM 134 CB ALA A 12 -3.077 -9.144 4.470 1.00 0.00 C ATOM 0 H ALA A 12 -4.735 -9.276 6.285 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.645 -7.781 3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.524 -8.978 3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.682 -8.494 5.251 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.969 -10.185 4.775 1.00 0.00 H new ATOM 140 N PRO A 13 -5.092 -9.108 1.886 1.00 0.00 N ATOM 141 CA PRO A 13 -5.589 -9.793 0.689 1.00 0.00 C ATOM 142 C PRO A 13 -4.689 -10.949 0.266 1.00 0.00 C ATOM 143 O PRO A 13 -3.466 -10.819 0.241 1.00 0.00 O ATOM 144 CB PRO A 13 -5.583 -8.693 -0.375 1.00 0.00 C ATOM 145 CG PRO A 13 -4.548 -7.726 0.084 1.00 0.00 C ATOM 146 CD PRO A 13 -4.590 -7.756 1.587 1.00 0.00 C ATOM 0 HA PRO A 13 -6.569 -10.242 0.853 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.340 -9.095 -1.359 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.560 -8.217 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.561 -8.007 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.756 -6.724 -0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.604 -7.588 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.249 -6.985 1.986 1.00 0.00 H new ATOM 154 N ARG A 14 -5.304 -12.080 -0.068 1.00 0.00 N ATOM 155 CA ARG A 14 -4.558 -13.258 -0.489 1.00 0.00 C ATOM 156 C ARG A 14 -4.288 -13.223 -1.990 1.00 0.00 C ATOM 157 O ARG A 14 -4.300 -14.258 -2.658 1.00 0.00 O ATOM 158 CB ARG A 14 -5.327 -14.532 -0.127 1.00 0.00 C ATOM 159 CG ARG A 14 -5.343 -14.830 1.363 1.00 0.00 C ATOM 160 CD ARG A 14 -6.004 -16.168 1.655 1.00 0.00 C ATOM 161 NE ARG A 14 -7.394 -16.203 1.209 1.00 0.00 N ATOM 162 CZ ARG A 14 -8.262 -17.138 1.577 1.00 0.00 C ATOM 163 NH1 ARG A 14 -7.884 -18.110 2.395 1.00 0.00 N ATOM 164 NH2 ARG A 14 -9.510 -17.100 1.129 1.00 0.00 N ATOM 0 H ARG A 14 -6.316 -12.204 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.602 -13.258 0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.354 -14.440 -0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.882 -15.377 -0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.322 -14.836 1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.876 -14.037 1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.445 -16.963 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.962 -16.366 2.726 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.716 -15.468 0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.925 -18.140 2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.552 -18.828 2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.804 -16.352 0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.176 -17.819 1.412 1.00 0.00 H new ATOM 178 N SER A 15 -4.045 -12.026 -2.514 1.00 0.00 N ATOM 179 CA SER A 15 -3.777 -11.856 -3.938 1.00 0.00 C ATOM 180 C SER A 15 -3.328 -10.429 -4.239 1.00 0.00 C ATOM 181 O SER A 15 -4.133 -9.498 -4.229 1.00 0.00 O ATOM 182 CB SER A 15 -5.024 -12.194 -4.757 1.00 0.00 C ATOM 183 OG SER A 15 -4.758 -12.114 -6.146 1.00 0.00 O ATOM 0 H SER A 15 -4.028 -11.160 -1.975 1.00 0.00 H new ATOM 0 HA SER A 15 -2.973 -12.538 -4.216 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.367 -13.198 -4.506 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.830 -11.508 -4.498 1.00 0.00 H new ATOM 0 HG SER A 15 -5.570 -12.336 -6.648 1.00 0.00 H new ATOM 189 N TYR A 16 -2.037 -10.266 -4.504 1.00 0.00 N ATOM 190 CA TYR A 16 -1.479 -8.953 -4.805 1.00 0.00 C ATOM 191 C TYR A 16 -0.174 -9.082 -5.585 1.00 0.00 C ATOM 192 O TYR A 16 0.364 -10.179 -5.744 1.00 0.00 O ATOM 193 CB TYR A 16 -1.238 -8.169 -3.514 1.00 0.00 C ATOM 194 CG TYR A 16 -0.341 -8.884 -2.530 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.032 -8.954 -2.734 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.865 -9.489 -1.394 1.00 0.00 C ATOM 197 CE1 TYR A 16 1.856 -9.606 -1.837 1.00 0.00 C ATOM 198 CE2 TYR A 16 -0.049 -10.144 -0.492 1.00 0.00 C ATOM 199 CZ TYR A 16 1.311 -10.200 -0.718 1.00 0.00 C ATOM 200 OH TYR A 16 2.128 -10.850 0.178 1.00 0.00 O ATOM 0 H TYR A 16 -1.357 -11.026 -4.517 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.199 -8.413 -5.421 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.795 -7.204 -3.762 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.197 -7.966 -3.038 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.462 -8.490 -3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.929 -9.446 -1.213 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.921 -9.650 -2.011 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.473 -10.610 0.385 1.00 0.00 H new ATOM 0 HH TYR A 16 1.587 -11.212 0.911 1.00 0.00 H new ATOM 210 N LEU A 17 0.331 -7.953 -6.071 1.00 0.00 N ATOM 211 CA LEU A 17 1.574 -7.937 -6.834 1.00 0.00 C ATOM 212 C LEU A 17 2.782 -7.846 -5.907 1.00 0.00 C ATOM 213 O LEU A 17 3.750 -8.590 -6.058 1.00 0.00 O ATOM 214 CB LEU A 17 1.579 -6.763 -7.815 1.00 0.00 C ATOM 215 CG LEU A 17 0.578 -6.846 -8.966 1.00 0.00 C ATOM 216 CD1 LEU A 17 0.292 -5.461 -9.527 1.00 0.00 C ATOM 217 CD2 LEU A 17 1.096 -7.769 -10.059 1.00 0.00 C ATOM 0 H LEU A 17 -0.101 -7.037 -5.950 1.00 0.00 H new ATOM 0 HA LEU A 17 1.639 -8.870 -7.394 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.384 -5.848 -7.256 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.580 -6.672 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.354 -7.259 -8.581 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.423 -5.541 -10.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.124 -4.829 -8.742 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.218 -5.019 -9.896 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.370 -7.816 -10.870 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.042 -7.386 -10.441 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.248 -8.768 -9.650 1.00 0.00 H new ATOM 229 N GLU A 18 2.716 -6.928 -4.946 1.00 0.00 N ATOM 230 CA GLU A 18 3.805 -6.741 -3.993 1.00 0.00 C ATOM 231 C GLU A 18 3.372 -5.834 -2.845 1.00 0.00 C ATOM 232 O GLU A 18 2.273 -5.279 -2.856 1.00 0.00 O ATOM 233 CB GLU A 18 5.028 -6.147 -4.694 1.00 0.00 C ATOM 234 CG GLU A 18 4.836 -4.708 -5.142 1.00 0.00 C ATOM 235 CD GLU A 18 4.845 -3.729 -3.984 1.00 0.00 C ATOM 236 OE1 GLU A 18 5.947 -3.301 -3.580 1.00 0.00 O ATOM 237 OE2 GLU A 18 3.753 -3.393 -3.482 1.00 0.00 O ATOM 0 H GLU A 18 1.921 -6.304 -4.807 1.00 0.00 H new ATOM 0 HA GLU A 18 4.068 -7.716 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.883 -6.197 -4.019 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.271 -6.759 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.626 -4.442 -5.844 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.891 -4.622 -5.678 1.00 0.00 H new ATOM 244 N LYS A 19 4.245 -5.688 -1.855 1.00 0.00 N ATOM 245 CA LYS A 19 3.956 -4.847 -0.698 1.00 0.00 C ATOM 246 C LYS A 19 4.936 -3.682 -0.613 1.00 0.00 C ATOM 247 O LYS A 19 6.009 -3.715 -1.216 1.00 0.00 O ATOM 248 CB LYS A 19 4.018 -5.675 0.588 1.00 0.00 C ATOM 249 CG LYS A 19 5.434 -5.946 1.068 1.00 0.00 C ATOM 250 CD LYS A 19 5.455 -6.391 2.520 1.00 0.00 C ATOM 251 CE LYS A 19 6.627 -7.319 2.802 1.00 0.00 C ATOM 252 NZ LYS A 19 6.436 -8.658 2.180 1.00 0.00 N ATOM 0 H LYS A 19 5.159 -6.141 -1.830 1.00 0.00 H new ATOM 0 HA LYS A 19 2.950 -4.444 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.471 -5.153 1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.511 -6.626 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.890 -6.715 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.036 -5.045 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.517 -5.517 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.521 -6.900 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.545 -6.870 2.423 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.749 -7.433 3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.088 -9.340 2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.456 -8.972 2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.631 -8.598 1.160 1.00 0.00 H new ATOM 266 N VAL A 20 4.562 -2.652 0.139 1.00 0.00 N ATOM 267 CA VAL A 20 5.408 -1.477 0.305 1.00 0.00 C ATOM 268 C VAL A 20 5.210 -0.845 1.678 1.00 0.00 C ATOM 269 O VAL A 20 4.205 -1.089 2.346 1.00 0.00 O ATOM 270 CB VAL A 20 5.122 -0.421 -0.780 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.399 -0.990 -2.164 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.688 0.075 -0.675 1.00 0.00 C ATOM 0 H VAL A 20 3.677 -2.608 0.644 1.00 0.00 H new ATOM 0 HA VAL A 20 6.440 -1.815 0.210 1.00 0.00 H new ATOM 0 HB VAL A 20 5.788 0.428 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.192 -0.231 -2.918 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.444 -1.292 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.760 -1.856 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.503 0.820 -1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.003 -0.762 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.529 0.523 0.306 1.00 0.00 H new ATOM 282 N VAL A 21 6.175 -0.033 2.094 1.00 0.00 N ATOM 283 CA VAL A 21 6.107 0.637 3.388 1.00 0.00 C ATOM 284 C VAL A 21 6.011 2.149 3.221 1.00 0.00 C ATOM 285 O VAL A 21 6.676 2.732 2.363 1.00 0.00 O ATOM 286 CB VAL A 21 7.334 0.303 4.258 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.602 0.860 3.628 1.00 0.00 C ATOM 288 CG2 VAL A 21 7.148 0.841 5.668 1.00 0.00 C ATOM 0 H VAL A 21 7.014 0.178 1.554 1.00 0.00 H new ATOM 0 HA VAL A 21 5.208 0.273 3.886 1.00 0.00 H new ATOM 0 HB VAL A 21 7.433 -0.781 4.318 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.458 0.615 4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.740 0.422 2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.518 1.943 3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.024 0.596 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.024 1.923 5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.263 0.389 6.116 1.00 0.00 H new ATOM 298 N ALA A 22 5.182 2.778 4.045 1.00 0.00 N ATOM 299 CA ALA A 22 5.001 4.225 3.991 1.00 0.00 C ATOM 300 C ALA A 22 6.134 4.947 4.711 1.00 0.00 C ATOM 301 O ALA A 22 6.097 5.118 5.929 1.00 0.00 O ATOM 302 CB ALA A 22 3.659 4.612 4.593 1.00 0.00 C ATOM 0 H ALA A 22 4.624 2.310 4.759 1.00 0.00 H new ATOM 0 HA ALA A 22 5.018 4.530 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.538 5.694 4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.857 4.132 4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.619 4.287 5.633 1.00 0.00 H new ATOM 308 N ILE A 23 7.140 5.367 3.951 1.00 0.00 N ATOM 309 CA ILE A 23 8.283 6.071 4.518 1.00 0.00 C ATOM 310 C ILE A 23 7.888 7.465 4.998 1.00 0.00 C ATOM 311 O ILE A 23 8.540 8.040 5.869 1.00 0.00 O ATOM 312 CB ILE A 23 9.429 6.198 3.497 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.935 6.895 2.227 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.999 4.827 3.168 1.00 0.00 C ATOM 315 CD1 ILE A 23 10.036 7.187 1.232 1.00 0.00 C ATOM 0 H ILE A 23 7.186 5.232 2.941 1.00 0.00 H new ATOM 0 HA ILE A 23 8.627 5.481 5.367 1.00 0.00 H new ATOM 0 HB ILE A 23 10.222 6.804 3.936 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.181 6.270 1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.447 7.830 2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.808 4.933 2.445 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.383 4.365 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.215 4.199 2.745 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.614 7.681 0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.780 7.837 1.693 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.509 6.253 0.928 1.00 0.00 H new ATOM 327 N TYR A 24 6.816 7.999 4.424 1.00 0.00 N ATOM 328 CA TYR A 24 6.334 9.325 4.791 1.00 0.00 C ATOM 329 C TYR A 24 4.873 9.272 5.229 1.00 0.00 C ATOM 330 O TYR A 24 4.155 8.323 4.915 1.00 0.00 O ATOM 331 CB TYR A 24 6.491 10.292 3.617 1.00 0.00 C ATOM 332 CG TYR A 24 7.931 10.575 3.253 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.771 11.246 4.132 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.452 10.170 2.029 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.088 11.507 3.804 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.767 10.424 1.693 1.00 0.00 C ATOM 337 CZ TYR A 24 10.581 11.093 2.583 1.00 0.00 C ATOM 338 OH TYR A 24 11.891 11.350 2.251 1.00 0.00 O ATOM 0 H TYR A 24 6.264 7.534 3.703 1.00 0.00 H new ATOM 0 HA TYR A 24 6.933 9.682 5.629 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.980 9.880 2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.996 11.231 3.863 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.388 11.570 5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.817 9.648 1.329 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.727 12.032 4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.156 10.101 0.739 1.00 0.00 H new ATOM 0 HH TYR A 24 12.079 10.992 1.358 1.00 0.00 H new ATOM 348 N ASP A 25 4.442 10.298 5.954 1.00 0.00 N ATOM 349 CA ASP A 25 3.067 10.370 6.434 1.00 0.00 C ATOM 350 C ASP A 25 2.178 11.094 5.427 1.00 0.00 C ATOM 351 O ASP A 25 2.173 12.324 5.359 1.00 0.00 O ATOM 352 CB ASP A 25 3.013 11.084 7.786 1.00 0.00 C ATOM 353 CG ASP A 25 3.722 12.424 7.762 1.00 0.00 C ATOM 354 OD1 ASP A 25 4.970 12.437 7.820 1.00 0.00 O ATOM 355 OD2 ASP A 25 3.030 13.460 7.685 1.00 0.00 O ATOM 0 H ASP A 25 5.025 11.091 6.222 1.00 0.00 H new ATOM 0 HA ASP A 25 2.696 9.352 6.554 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.972 11.232 8.074 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.467 10.450 8.547 1.00 0.00 H new ATOM 360 N TYR A 26 1.427 10.323 4.648 1.00 0.00 N ATOM 361 CA TYR A 26 0.537 10.890 3.643 1.00 0.00 C ATOM 362 C TYR A 26 -0.925 10.708 4.046 1.00 0.00 C ATOM 363 O TYR A 26 -1.352 9.609 4.398 1.00 0.00 O ATOM 364 CB TYR A 26 0.787 10.238 2.282 1.00 0.00 C ATOM 365 CG TYR A 26 -0.121 10.750 1.188 1.00 0.00 C ATOM 366 CD1 TYR A 26 0.154 11.942 0.531 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.255 10.039 0.811 1.00 0.00 C ATOM 368 CE1 TYR A 26 -0.675 12.414 -0.469 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.088 10.503 -0.189 1.00 0.00 C ATOM 370 CZ TYR A 26 -1.795 11.690 -0.826 1.00 0.00 C ATOM 371 OH TYR A 26 -2.621 12.157 -1.821 1.00 0.00 O ATOM 0 H TYR A 26 1.417 9.304 4.694 1.00 0.00 H new ATOM 0 HA TYR A 26 0.746 11.957 3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.824 10.409 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.656 9.160 2.376 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.031 12.510 0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.488 9.109 1.308 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.448 13.344 -0.969 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.965 9.938 -0.470 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.336 11.507 -1.984 1.00 0.00 H new ATOM 381 N THR A 27 -1.686 11.797 3.988 1.00 0.00 N ATOM 382 CA THR A 27 -3.098 11.760 4.347 1.00 0.00 C ATOM 383 C THR A 27 -3.970 11.524 3.119 1.00 0.00 C ATOM 384 O THR A 27 -3.466 11.304 2.018 1.00 0.00 O ATOM 385 CB THR A 27 -3.538 13.067 5.031 1.00 0.00 C ATOM 386 OG1 THR A 27 -4.876 12.936 5.527 1.00 0.00 O ATOM 387 CG2 THR A 27 -3.466 14.237 4.061 1.00 0.00 C ATOM 0 H THR A 27 -1.348 12.714 3.696 1.00 0.00 H new ATOM 0 HA THR A 27 -3.226 10.933 5.045 1.00 0.00 H new ATOM 0 HB THR A 27 -2.860 13.261 5.862 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.147 13.771 5.962 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.782 15.149 4.567 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.442 14.354 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.123 14.047 3.212 1.00 0.00 H new ATOM 395 N LYS A 28 -5.284 11.571 3.314 1.00 0.00 N ATOM 396 CA LYS A 28 -6.229 11.364 2.224 1.00 0.00 C ATOM 397 C LYS A 28 -7.024 12.635 1.943 1.00 0.00 C ATOM 398 O LYS A 28 -7.571 13.251 2.858 1.00 0.00 O ATOM 399 CB LYS A 28 -7.184 10.217 2.559 1.00 0.00 C ATOM 400 CG LYS A 28 -8.179 10.553 3.654 1.00 0.00 C ATOM 401 CD LYS A 28 -9.460 11.141 3.085 1.00 0.00 C ATOM 402 CE LYS A 28 -10.354 10.062 2.497 1.00 0.00 C ATOM 403 NZ LYS A 28 -10.967 9.212 3.555 1.00 0.00 N ATOM 0 H LYS A 28 -5.719 11.751 4.219 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.661 11.106 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.729 9.935 1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.601 9.348 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.412 9.653 4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.730 11.262 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.998 11.673 3.870 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.215 11.872 2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.141 10.526 1.903 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.771 9.436 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.763 8.677 3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.255 8.549 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.312 9.815 4.329 1.00 0.00 H new ATOM 417 N ASP A 29 -7.084 13.023 0.674 1.00 0.00 N ATOM 418 CA ASP A 29 -7.815 14.219 0.273 1.00 0.00 C ATOM 419 C ASP A 29 -9.159 13.852 -0.349 1.00 0.00 C ATOM 420 O ASP A 29 -10.202 14.364 0.055 1.00 0.00 O ATOM 421 CB ASP A 29 -6.987 15.040 -0.717 1.00 0.00 C ATOM 422 CG ASP A 29 -7.632 16.372 -1.046 1.00 0.00 C ATOM 423 OD1 ASP A 29 -8.554 16.393 -1.888 1.00 0.00 O ATOM 424 OD2 ASP A 29 -7.215 17.393 -0.461 1.00 0.00 O ATOM 0 H ASP A 29 -6.635 12.526 -0.095 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.000 14.818 1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.995 15.213 -0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.852 14.468 -1.635 1.00 0.00 H new ATOM 429 N LYS A 30 -9.125 12.964 -1.337 1.00 0.00 N ATOM 430 CA LYS A 30 -10.339 12.528 -2.016 1.00 0.00 C ATOM 431 C LYS A 30 -10.847 11.214 -1.431 1.00 0.00 C ATOM 432 O LYS A 30 -10.060 10.358 -1.029 1.00 0.00 O ATOM 433 CB LYS A 30 -10.080 12.365 -3.515 1.00 0.00 C ATOM 434 CG LYS A 30 -9.910 13.684 -4.250 1.00 0.00 C ATOM 435 CD LYS A 30 -9.863 13.482 -5.755 1.00 0.00 C ATOM 436 CE LYS A 30 -9.136 14.622 -6.450 1.00 0.00 C ATOM 437 NZ LYS A 30 -9.953 15.865 -6.478 1.00 0.00 N ATOM 0 H LYS A 30 -8.269 12.532 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.103 13.291 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.183 11.762 -3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.909 11.815 -3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.734 14.351 -3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.993 14.171 -3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.364 12.540 -5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.878 13.406 -6.144 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.194 14.818 -5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.889 14.327 -7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.422 16.618 -6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.841 15.685 -6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.168 16.161 -5.505 1.00 0.00 H new ATOM 451 N GLU A 31 -12.167 11.062 -1.390 1.00 0.00 N ATOM 452 CA GLU A 31 -12.779 9.850 -0.854 1.00 0.00 C ATOM 453 C GLU A 31 -12.144 8.605 -1.466 1.00 0.00 C ATOM 454 O GLU A 31 -12.179 7.523 -0.877 1.00 0.00 O ATOM 455 CB GLU A 31 -14.286 9.853 -1.121 1.00 0.00 C ATOM 456 CG GLU A 31 -14.642 9.926 -2.596 1.00 0.00 C ATOM 457 CD GLU A 31 -16.096 9.585 -2.863 1.00 0.00 C ATOM 458 OE1 GLU A 31 -16.426 8.382 -2.896 1.00 0.00 O ATOM 459 OE2 GLU A 31 -16.901 10.523 -3.038 1.00 0.00 O ATOM 0 H GLU A 31 -12.832 11.761 -1.721 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.609 9.831 0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.724 8.951 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.736 10.701 -0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.434 10.930 -2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.004 9.241 -3.154 1.00 0.00 H new ATOM 466 N ASP A 32 -11.567 8.764 -2.653 1.00 0.00 N ATOM 467 CA ASP A 32 -10.925 7.654 -3.346 1.00 0.00 C ATOM 468 C ASP A 32 -9.430 7.613 -3.040 1.00 0.00 C ATOM 469 O ASP A 32 -8.605 7.493 -3.946 1.00 0.00 O ATOM 470 CB ASP A 32 -11.146 7.769 -4.854 1.00 0.00 C ATOM 471 CG ASP A 32 -11.005 9.193 -5.353 1.00 0.00 C ATOM 472 OD1 ASP A 32 -9.888 9.746 -5.260 1.00 0.00 O ATOM 473 OD2 ASP A 32 -12.011 9.755 -5.837 1.00 0.00 O ATOM 0 H ASP A 32 -11.531 9.651 -3.155 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.376 6.728 -2.991 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.429 7.133 -5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.140 7.397 -5.102 1.00 0.00 H new ATOM 478 N GLU A 33 -9.091 7.717 -1.759 1.00 0.00 N ATOM 479 CA GLU A 33 -7.695 7.694 -1.336 1.00 0.00 C ATOM 480 C GLU A 33 -7.551 7.020 0.026 1.00 0.00 C ATOM 481 O GLU A 33 -8.543 6.709 0.686 1.00 0.00 O ATOM 482 CB GLU A 33 -7.135 9.117 -1.276 1.00 0.00 C ATOM 483 CG GLU A 33 -7.140 9.831 -2.616 1.00 0.00 C ATOM 484 CD GLU A 33 -6.193 11.015 -2.651 1.00 0.00 C ATOM 485 OE1 GLU A 33 -4.993 10.806 -2.926 1.00 0.00 O ATOM 486 OE2 GLU A 33 -6.654 12.149 -2.403 1.00 0.00 O ATOM 0 H GLU A 33 -9.762 7.818 -0.997 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.128 7.119 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.719 9.698 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.114 9.081 -0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.863 9.126 -3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.151 10.173 -2.837 1.00 0.00 H new ATOM 493 N LEU A 34 -6.308 6.797 0.439 1.00 0.00 N ATOM 494 CA LEU A 34 -6.032 6.159 1.723 1.00 0.00 C ATOM 495 C LEU A 34 -5.028 6.975 2.530 1.00 0.00 C ATOM 496 O LEU A 34 -3.999 7.404 2.009 1.00 0.00 O ATOM 497 CB LEU A 34 -5.498 4.742 1.506 1.00 0.00 C ATOM 498 CG LEU A 34 -5.817 3.729 2.605 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.893 2.323 2.030 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.777 3.799 3.713 1.00 0.00 C ATOM 0 H LEU A 34 -5.476 7.048 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.965 6.107 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.898 4.365 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.415 4.797 1.393 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.789 3.978 3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.121 1.616 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.676 2.281 1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.936 2.063 1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.020 3.071 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.792 3.577 3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.772 4.800 4.145 1.00 0.00 H new ATOM 512 N SER A 35 -5.333 7.182 3.808 1.00 0.00 N ATOM 513 CA SER A 35 -4.458 7.948 4.688 1.00 0.00 C ATOM 514 C SER A 35 -3.618 7.020 5.559 1.00 0.00 C ATOM 515 O SER A 35 -4.097 5.987 6.030 1.00 0.00 O ATOM 516 CB SER A 35 -5.283 8.887 5.571 1.00 0.00 C ATOM 517 OG SER A 35 -4.532 9.325 6.690 1.00 0.00 O ATOM 0 H SER A 35 -6.179 6.830 4.256 1.00 0.00 H new ATOM 0 HA SER A 35 -3.787 8.541 4.067 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.608 9.748 4.987 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.183 8.375 5.911 1.00 0.00 H new ATOM 0 HG SER A 35 -5.080 9.925 7.238 1.00 0.00 H new ATOM 523 N PHE A 36 -2.360 7.394 5.771 1.00 0.00 N ATOM 524 CA PHE A 36 -1.451 6.597 6.585 1.00 0.00 C ATOM 525 C PHE A 36 -0.341 7.464 7.170 1.00 0.00 C ATOM 526 O PHE A 36 -0.237 8.650 6.859 1.00 0.00 O ATOM 527 CB PHE A 36 -0.845 5.466 5.750 1.00 0.00 C ATOM 528 CG PHE A 36 -0.418 5.898 4.376 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.842 6.433 4.164 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.277 5.769 3.297 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.238 6.831 2.902 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.887 6.165 2.032 1.00 0.00 C ATOM 533 CZ PHE A 36 0.373 6.696 1.834 1.00 0.00 C ATOM 0 H PHE A 36 -1.947 8.245 5.390 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.022 6.167 7.408 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.017 5.057 6.278 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.575 4.661 5.659 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.523 6.540 4.995 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.263 5.354 3.446 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.223 7.247 2.751 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.566 6.060 1.199 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.681 7.005 0.846 1.00 0.00 H new ATOM 543 N GLN A 37 0.487 6.862 8.018 1.00 0.00 N ATOM 544 CA GLN A 37 1.589 7.580 8.647 1.00 0.00 C ATOM 545 C GLN A 37 2.909 6.844 8.438 1.00 0.00 C ATOM 546 O GLN A 37 2.923 5.675 8.052 1.00 0.00 O ATOM 547 CB GLN A 37 1.323 7.757 10.143 1.00 0.00 C ATOM 548 CG GLN A 37 1.473 6.475 10.944 1.00 0.00 C ATOM 549 CD GLN A 37 1.023 6.629 12.384 1.00 0.00 C ATOM 550 OE1 GLN A 37 1.492 7.513 13.101 1.00 0.00 O ATOM 551 NE2 GLN A 37 0.109 5.768 12.814 1.00 0.00 N ATOM 0 H GLN A 37 0.416 5.880 8.285 1.00 0.00 H new ATOM 0 HA GLN A 37 1.663 8.562 8.179 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.009 8.505 10.539 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.314 8.145 10.280 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.892 5.684 10.469 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.516 6.160 10.925 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.252 5.051 12.185 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.232 5.823 13.774 1.00 0.00 H new ATOM 560 N GLU A 38 4.015 7.536 8.695 1.00 0.00 N ATOM 561 CA GLU A 38 5.339 6.947 8.533 1.00 0.00 C ATOM 562 C GLU A 38 5.488 5.698 9.396 1.00 0.00 C ATOM 563 O GLU A 38 5.559 5.782 10.622 1.00 0.00 O ATOM 564 CB GLU A 38 6.422 7.965 8.897 1.00 0.00 C ATOM 565 CG GLU A 38 7.817 7.369 8.967 1.00 0.00 C ATOM 566 CD GLU A 38 8.734 8.135 9.901 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.564 8.014 11.132 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.621 8.858 9.400 1.00 0.00 O ATOM 0 H GLU A 38 4.020 8.504 9.016 1.00 0.00 H new ATOM 0 HA GLU A 38 5.456 6.661 7.488 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.416 8.769 8.161 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.179 8.413 9.860 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.749 6.333 9.300 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.252 7.355 7.968 1.00 0.00 H new ATOM 575 N GLY A 39 5.534 4.539 8.747 1.00 0.00 N ATOM 576 CA GLY A 39 5.674 3.289 9.470 1.00 0.00 C ATOM 577 C GLY A 39 4.451 2.401 9.336 1.00 0.00 C ATOM 578 O GLY A 39 3.966 1.850 10.324 1.00 0.00 O ATOM 0 H GLY A 39 5.477 4.443 7.733 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.549 2.755 9.100 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.852 3.501 10.524 1.00 0.00 H new ATOM 582 N ALA A 40 3.951 2.266 8.114 1.00 0.00 N ATOM 583 CA ALA A 40 2.778 1.441 7.853 1.00 0.00 C ATOM 584 C ALA A 40 2.878 0.754 6.496 1.00 0.00 C ATOM 585 O ALA A 40 2.962 1.417 5.461 1.00 0.00 O ATOM 586 CB ALA A 40 1.513 2.284 7.929 1.00 0.00 C ATOM 0 H ALA A 40 4.340 2.718 7.287 1.00 0.00 H new ATOM 0 HA ALA A 40 2.733 0.666 8.619 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.645 1.655 7.732 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.426 2.721 8.924 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.561 3.080 7.186 1.00 0.00 H new ATOM 592 N ILE A 41 2.871 -0.574 6.508 1.00 0.00 N ATOM 593 CA ILE A 41 2.961 -1.349 5.276 1.00 0.00 C ATOM 594 C ILE A 41 1.606 -1.440 4.584 1.00 0.00 C ATOM 595 O ILE A 41 0.576 -1.622 5.234 1.00 0.00 O ATOM 596 CB ILE A 41 3.486 -2.771 5.543 1.00 0.00 C ATOM 597 CG1 ILE A 41 4.934 -2.722 6.034 1.00 0.00 C ATOM 598 CG2 ILE A 41 3.375 -3.621 4.286 1.00 0.00 C ATOM 599 CD1 ILE A 41 5.068 -2.298 7.480 1.00 0.00 C ATOM 0 H ILE A 41 2.804 -1.136 7.356 1.00 0.00 H new ATOM 0 HA ILE A 41 3.664 -0.828 4.626 1.00 0.00 H new ATOM 0 HB ILE A 41 2.875 -3.227 6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.385 -3.707 5.909 1.00 0.00 H new ATOM 0 HG13 ILE A 41 5.498 -2.031 5.408 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.750 -4.624 4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.331 -3.680 3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.964 -3.169 3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.122 -2.286 7.759 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.647 -1.301 7.607 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.532 -3.002 8.117 1.00 0.00 H new ATOM 611 N ILE A 42 1.613 -1.315 3.261 1.00 0.00 N ATOM 612 CA ILE A 42 0.384 -1.385 2.480 1.00 0.00 C ATOM 613 C ILE A 42 0.526 -2.366 1.320 1.00 0.00 C ATOM 614 O ILE A 42 1.358 -2.177 0.432 1.00 0.00 O ATOM 615 CB ILE A 42 -0.011 -0.004 1.925 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.193 0.996 3.068 1.00 0.00 C ATOM 617 CG2 ILE A 42 -1.284 -0.111 1.098 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.094 2.426 2.671 1.00 0.00 C ATOM 0 H ILE A 42 2.456 -1.165 2.707 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.399 -1.733 3.154 1.00 0.00 H new ATOM 0 HB ILE A 42 0.790 0.355 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.216 0.929 3.439 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.464 0.717 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.551 0.873 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.121 -0.795 0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.094 -0.487 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.055 3.079 3.531 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.125 2.508 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.581 2.723 1.868 1.00 0.00 H new ATOM 630 N TYR A 43 -0.292 -3.412 1.334 1.00 0.00 N ATOM 631 CA TYR A 43 -0.257 -4.422 0.283 1.00 0.00 C ATOM 632 C TYR A 43 -0.838 -3.877 -1.017 1.00 0.00 C ATOM 633 O TYR A 43 -2.049 -3.694 -1.142 1.00 0.00 O ATOM 634 CB TYR A 43 -1.033 -5.666 0.719 1.00 0.00 C ATOM 635 CG TYR A 43 -0.322 -6.487 1.771 1.00 0.00 C ATOM 636 CD1 TYR A 43 1.030 -6.783 1.652 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.002 -6.965 2.885 1.00 0.00 C ATOM 638 CE1 TYR A 43 1.685 -7.532 2.611 1.00 0.00 C ATOM 639 CE2 TYR A 43 -0.356 -7.714 3.849 1.00 0.00 C ATOM 640 CZ TYR A 43 0.987 -7.994 3.708 1.00 0.00 C ATOM 641 OH TYR A 43 1.633 -8.742 4.666 1.00 0.00 O ATOM 0 H TYR A 43 -0.987 -3.583 2.061 1.00 0.00 H new ATOM 0 HA TYR A 43 0.784 -4.692 0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.005 -5.360 1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.219 -6.292 -0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.579 -6.421 0.795 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.054 -6.747 2.999 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.736 -7.754 2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.899 -8.078 4.708 1.00 0.00 H new ATOM 0 HH TYR A 43 1.209 -8.594 5.537 1.00 0.00 H new ATOM 651 N VAL A 44 0.036 -3.617 -1.985 1.00 0.00 N ATOM 652 CA VAL A 44 -0.388 -3.093 -3.277 1.00 0.00 C ATOM 653 C VAL A 44 -1.070 -4.173 -4.111 1.00 0.00 C ATOM 654 O VAL A 44 -0.413 -5.068 -4.644 1.00 0.00 O ATOM 655 CB VAL A 44 0.803 -2.525 -4.071 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.336 -1.962 -5.405 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.523 -1.460 -3.258 1.00 0.00 C ATOM 0 H VAL A 44 1.042 -3.761 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.097 -2.290 -3.075 1.00 0.00 H new ATOM 0 HB VAL A 44 1.504 -3.335 -4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.191 -1.565 -5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.133 -2.753 -5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.385 -1.164 -5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.362 -1.069 -3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.832 -0.649 -3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.892 -1.898 -2.330 1.00 0.00 H new ATOM 667 N ILE A 45 -2.391 -4.082 -4.220 1.00 0.00 N ATOM 668 CA ILE A 45 -3.162 -5.051 -4.989 1.00 0.00 C ATOM 669 C ILE A 45 -3.377 -4.568 -6.421 1.00 0.00 C ATOM 670 O ILE A 45 -3.751 -5.345 -7.299 1.00 0.00 O ATOM 671 CB ILE A 45 -4.532 -5.323 -4.340 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.390 -4.056 -4.353 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.352 -5.834 -2.918 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.843 -4.305 -4.021 1.00 0.00 C ATOM 0 H ILE A 45 -2.950 -3.347 -3.786 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.586 -5.976 -5.001 1.00 0.00 H new ATOM 0 HB ILE A 45 -5.045 -6.091 -4.919 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.980 -3.342 -3.638 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.325 -3.594 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -5.329 -6.022 -2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.777 -6.760 -2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.821 -5.087 -2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -7.389 -3.362 -4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.270 -4.994 -4.750 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.919 -4.739 -3.024 1.00 0.00 H new ATOM 686 N LYS A 46 -3.137 -3.282 -6.648 1.00 0.00 N ATOM 687 CA LYS A 46 -3.302 -2.695 -7.973 1.00 0.00 C ATOM 688 C LYS A 46 -2.207 -1.672 -8.253 1.00 0.00 C ATOM 689 O LYS A 46 -1.774 -0.948 -7.357 1.00 0.00 O ATOM 690 CB LYS A 46 -4.676 -2.033 -8.093 1.00 0.00 C ATOM 691 CG LYS A 46 -5.234 -2.043 -9.505 1.00 0.00 C ATOM 692 CD LYS A 46 -5.801 -3.405 -9.870 1.00 0.00 C ATOM 693 CE LYS A 46 -5.774 -3.636 -11.374 1.00 0.00 C ATOM 694 NZ LYS A 46 -6.790 -4.638 -11.799 1.00 0.00 N ATOM 0 H LYS A 46 -2.827 -2.625 -5.932 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.226 -3.495 -8.710 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.375 -2.544 -7.431 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.605 -1.002 -7.747 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.014 -1.287 -9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.447 -1.774 -10.210 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.226 -4.185 -9.371 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.826 -3.483 -9.507 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.956 -2.693 -11.890 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.782 -3.976 -11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.740 -4.767 -12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.602 -5.545 -11.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.739 -4.302 -11.538 1.00 0.00 H new ATOM 708 N LYS A 47 -1.761 -1.617 -9.505 1.00 0.00 N ATOM 709 CA LYS A 47 -0.718 -0.680 -9.907 1.00 0.00 C ATOM 710 C LYS A 47 -1.083 0.014 -11.214 1.00 0.00 C ATOM 711 O LYS A 47 -1.202 -0.630 -12.256 1.00 0.00 O ATOM 712 CB LYS A 47 0.620 -1.410 -10.058 1.00 0.00 C ATOM 713 CG LYS A 47 1.430 -1.468 -8.775 1.00 0.00 C ATOM 714 CD LYS A 47 2.922 -1.507 -9.059 1.00 0.00 C ATOM 715 CE LYS A 47 3.708 -1.988 -7.849 1.00 0.00 C ATOM 716 NZ LYS A 47 5.176 -1.833 -8.045 1.00 0.00 N ATOM 0 H LYS A 47 -2.106 -2.211 -10.259 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.625 0.078 -9.130 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.433 -2.426 -10.406 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.210 -0.913 -10.828 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.199 -0.600 -8.158 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.144 -2.351 -8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.115 -2.166 -9.905 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.265 -0.513 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.398 -1.427 -6.968 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.476 -3.036 -7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.677 -2.172 -7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.477 -2.389 -8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.401 -0.830 -8.202 1.00 0.00 H new ATOM 730 N ASN A 48 -1.257 1.330 -11.152 1.00 0.00 N ATOM 731 CA ASN A 48 -1.609 2.111 -12.333 1.00 0.00 C ATOM 732 C ASN A 48 -0.367 2.745 -12.955 1.00 0.00 C ATOM 733 O ASN A 48 0.614 3.020 -12.263 1.00 0.00 O ATOM 734 CB ASN A 48 -2.622 3.197 -11.969 1.00 0.00 C ATOM 735 CG ASN A 48 -3.838 2.638 -11.256 1.00 0.00 C ATOM 736 OD1 ASN A 48 -4.665 1.955 -11.860 1.00 0.00 O ATOM 737 ND2 ASN A 48 -3.952 2.927 -9.965 1.00 0.00 N ATOM 0 H ASN A 48 -1.160 1.878 -10.297 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.057 1.437 -13.064 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.141 3.940 -11.333 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.940 3.712 -12.876 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.750 2.579 -9.433 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.242 3.497 -9.505 1.00 0.00 H new ATOM 744 N ASP A 49 -0.417 2.974 -14.262 1.00 0.00 N ATOM 745 CA ASP A 49 0.701 3.576 -14.976 1.00 0.00 C ATOM 746 C ASP A 49 1.211 4.814 -14.244 1.00 0.00 C ATOM 747 O ASP A 49 2.419 5.014 -14.107 1.00 0.00 O ATOM 748 CB ASP A 49 0.285 3.947 -16.400 1.00 0.00 C ATOM 749 CG ASP A 49 -0.665 2.933 -17.007 1.00 0.00 C ATOM 750 OD1 ASP A 49 -0.435 1.720 -16.825 1.00 0.00 O ATOM 751 OD2 ASP A 49 -1.639 3.354 -17.666 1.00 0.00 O ATOM 0 H ASP A 49 -1.221 2.751 -14.849 1.00 0.00 H new ATOM 0 HA ASP A 49 1.507 2.844 -15.020 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.191 4.928 -16.393 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.174 4.028 -17.026 1.00 0.00 H new ATOM 756 N ASP A 50 0.283 5.641 -13.775 1.00 0.00 N ATOM 757 CA ASP A 50 0.638 6.859 -13.056 1.00 0.00 C ATOM 758 C ASP A 50 1.091 6.540 -11.635 1.00 0.00 C ATOM 759 O ASP A 50 1.058 5.387 -11.207 1.00 0.00 O ATOM 760 CB ASP A 50 -0.552 7.820 -13.020 1.00 0.00 C ATOM 761 CG ASP A 50 -0.632 8.689 -14.259 1.00 0.00 C ATOM 762 OD1 ASP A 50 0.086 9.708 -14.318 1.00 0.00 O ATOM 763 OD2 ASP A 50 -1.415 8.348 -15.173 1.00 0.00 O ATOM 0 H ASP A 50 -0.720 5.490 -13.880 1.00 0.00 H new ATOM 0 HA ASP A 50 1.465 7.334 -13.584 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.474 7.248 -12.921 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.475 8.456 -12.138 1.00 0.00 H new ATOM 768 N GLY A 51 1.518 7.569 -10.910 1.00 0.00 N ATOM 769 CA GLY A 51 1.975 7.377 -9.546 1.00 0.00 C ATOM 770 C GLY A 51 0.829 7.179 -8.573 1.00 0.00 C ATOM 771 O GLY A 51 0.548 8.050 -7.751 1.00 0.00 O ATOM 0 H GLY A 51 1.556 8.532 -11.243 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.635 6.511 -9.506 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.564 8.241 -9.238 1.00 0.00 H new ATOM 775 N TRP A 52 0.165 6.032 -8.669 1.00 0.00 N ATOM 776 CA TRP A 52 -0.959 5.723 -7.791 1.00 0.00 C ATOM 777 C TRP A 52 -1.275 4.233 -7.817 1.00 0.00 C ATOM 778 O TRP A 52 -1.600 3.675 -8.866 1.00 0.00 O ATOM 779 CB TRP A 52 -2.191 6.528 -8.207 1.00 0.00 C ATOM 780 CG TRP A 52 -2.041 8.004 -7.985 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.586 8.924 -8.885 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.345 8.725 -6.787 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.588 10.176 -8.317 1.00 0.00 N ATOM 784 CE2 TRP A 52 -2.050 10.081 -7.031 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.840 8.359 -5.533 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -2.234 11.067 -6.067 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -3.021 9.340 -4.576 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.719 10.681 -4.848 1.00 0.00 C ATOM 0 H TRP A 52 0.385 5.301 -9.345 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.682 5.997 -6.773 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.396 6.346 -9.262 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.056 6.170 -7.648 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.271 8.701 -9.894 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.293 11.036 -8.779 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.077 7.328 -5.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.002 12.101 -6.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.402 9.068 -3.602 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.872 11.424 -4.080 1.00 0.00 H new ATOM 799 N TYR A 53 -1.182 3.593 -6.657 1.00 0.00 N ATOM 800 CA TYR A 53 -1.457 2.165 -6.547 1.00 0.00 C ATOM 801 C TYR A 53 -2.596 1.904 -5.567 1.00 0.00 C ATOM 802 O TYR A 53 -2.853 2.706 -4.671 1.00 0.00 O ATOM 803 CB TYR A 53 -0.201 1.414 -6.100 1.00 0.00 C ATOM 804 CG TYR A 53 1.065 1.896 -6.773 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.106 2.115 -8.145 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.219 2.134 -6.037 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.260 2.553 -8.763 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.376 2.575 -6.647 1.00 0.00 C ATOM 809 CZ TYR A 53 3.393 2.783 -8.011 1.00 0.00 C ATOM 810 OH TYR A 53 4.544 3.221 -8.623 1.00 0.00 O ATOM 0 H TYR A 53 -0.918 4.040 -5.779 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.757 1.802 -7.530 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.091 1.518 -5.021 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.330 0.352 -6.307 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.220 1.940 -8.737 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.211 1.971 -4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.276 2.715 -9.831 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.264 2.756 -6.059 1.00 0.00 H new ATOM 0 HH TYR A 53 5.249 3.335 -7.951 1.00 0.00 H new ATOM 820 N GLU A 54 -3.274 0.774 -5.746 1.00 0.00 N ATOM 821 CA GLU A 54 -4.387 0.406 -4.877 1.00 0.00 C ATOM 822 C GLU A 54 -3.968 -0.677 -3.887 1.00 0.00 C ATOM 823 O GLU A 54 -3.592 -1.780 -4.280 1.00 0.00 O ATOM 824 CB GLU A 54 -5.575 -0.079 -5.710 1.00 0.00 C ATOM 825 CG GLU A 54 -6.912 0.068 -5.006 1.00 0.00 C ATOM 826 CD GLU A 54 -8.089 -0.153 -5.937 1.00 0.00 C ATOM 827 OE1 GLU A 54 -8.103 0.452 -7.029 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.995 -0.931 -5.573 1.00 0.00 O ATOM 0 H GLU A 54 -3.073 0.099 -6.483 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.685 1.291 -4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.604 0.479 -6.646 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.423 -1.127 -5.968 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.965 -0.645 -4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.981 1.064 -4.569 1.00 0.00 H new ATOM 835 N GLY A 55 -4.037 -0.352 -2.599 1.00 0.00 N ATOM 836 CA GLY A 55 -3.661 -1.308 -1.574 1.00 0.00 C ATOM 837 C GLY A 55 -4.613 -1.294 -0.393 1.00 0.00 C ATOM 838 O GLY A 55 -5.348 -0.326 -0.190 1.00 0.00 O ATOM 0 H GLY A 55 -4.346 0.555 -2.248 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.637 -2.309 -2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.652 -1.086 -1.227 1.00 0.00 H new ATOM 842 N VAL A 56 -4.602 -2.369 0.388 1.00 0.00 N ATOM 843 CA VAL A 56 -5.469 -2.478 1.553 1.00 0.00 C ATOM 844 C VAL A 56 -4.703 -2.186 2.839 1.00 0.00 C ATOM 845 O VAL A 56 -3.557 -2.603 2.997 1.00 0.00 O ATOM 846 CB VAL A 56 -6.104 -3.879 1.653 1.00 0.00 C ATOM 847 CG1 VAL A 56 -6.954 -3.991 2.910 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.930 -4.178 0.411 1.00 0.00 C ATOM 0 H VAL A 56 -4.000 -3.178 0.234 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.259 -1.738 1.428 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.306 -4.618 1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.394 -4.987 2.964 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.330 -3.822 3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.748 -3.244 2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.371 -5.171 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.722 -3.436 0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.289 -4.142 -0.470 1.00 0.00 H new ATOM 858 N MET A 57 -5.346 -1.467 3.753 1.00 0.00 N ATOM 859 CA MET A 57 -4.725 -1.122 5.027 1.00 0.00 C ATOM 860 C MET A 57 -5.731 -1.227 6.168 1.00 0.00 C ATOM 861 O MET A 57 -6.673 -0.439 6.252 1.00 0.00 O ATOM 862 CB MET A 57 -4.148 0.294 4.969 1.00 0.00 C ATOM 863 CG MET A 57 -2.977 0.512 5.915 1.00 0.00 C ATOM 864 SD MET A 57 -2.467 2.239 6.001 1.00 0.00 S ATOM 865 CE MET A 57 -3.482 2.825 7.356 1.00 0.00 C ATOM 0 H MET A 57 -6.295 -1.112 3.636 1.00 0.00 H new ATOM 0 HA MET A 57 -3.917 -1.829 5.213 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.825 0.505 3.949 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.936 1.009 5.208 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.252 0.168 6.912 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.133 -0.096 5.589 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.280 3.882 7.531 1.00 0.00 H new ATOM 0 HE2 MET A 57 -4.535 2.694 7.105 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.250 2.257 8.257 1.00 0.00 H new ATOM 875 N ASN A 58 -5.525 -2.204 7.045 1.00 0.00 N ATOM 876 CA ASN A 58 -6.415 -2.412 8.183 1.00 0.00 C ATOM 877 C ASN A 58 -7.873 -2.431 7.735 1.00 0.00 C ATOM 878 O ASN A 58 -8.751 -1.909 8.421 1.00 0.00 O ATOM 879 CB ASN A 58 -6.205 -1.314 9.228 1.00 0.00 C ATOM 880 CG ASN A 58 -7.160 -1.442 10.400 1.00 0.00 C ATOM 881 OD1 ASN A 58 -7.140 -2.439 11.123 1.00 0.00 O ATOM 882 ND2 ASN A 58 -7.999 -0.431 10.594 1.00 0.00 N ATOM 0 H ASN A 58 -4.750 -2.865 6.990 1.00 0.00 H new ATOM 0 HA ASN A 58 -6.177 -3.378 8.628 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.179 -1.355 9.593 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.338 -0.339 8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.663 -0.460 11.368 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -7.980 0.375 9.969 1.00 0.00 H new ATOM 889 N GLY A 59 -8.123 -3.038 6.578 1.00 0.00 N ATOM 890 CA GLY A 59 -9.476 -3.115 6.058 1.00 0.00 C ATOM 891 C GLY A 59 -9.825 -1.935 5.173 1.00 0.00 C ATOM 892 O GLY A 59 -10.631 -2.060 4.250 1.00 0.00 O ATOM 0 H GLY A 59 -7.413 -3.477 5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.592 -4.038 5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.179 -3.162 6.889 1.00 0.00 H new ATOM 896 N VAL A 60 -9.219 -0.787 5.453 1.00 0.00 N ATOM 897 CA VAL A 60 -9.469 0.420 4.674 1.00 0.00 C ATOM 898 C VAL A 60 -8.679 0.408 3.370 1.00 0.00 C ATOM 899 O VAL A 60 -7.448 0.367 3.376 1.00 0.00 O ATOM 900 CB VAL A 60 -9.105 1.687 5.469 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.330 2.932 4.624 1.00 0.00 C ATOM 902 CG2 VAL A 60 -9.911 1.756 6.759 1.00 0.00 C ATOM 0 H VAL A 60 -8.551 -0.667 6.214 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.535 0.435 4.449 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.048 1.640 5.729 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.067 3.817 5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.706 2.884 3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.378 2.988 4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.641 2.658 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.975 1.780 6.523 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.695 0.880 7.370 1.00 0.00 H new ATOM 912 N THR A 61 -9.394 0.443 2.250 1.00 0.00 N ATOM 913 CA THR A 61 -8.761 0.436 0.937 1.00 0.00 C ATOM 914 C THR A 61 -8.894 1.791 0.255 1.00 0.00 C ATOM 915 O THR A 61 -9.942 2.433 0.327 1.00 0.00 O ATOM 916 CB THR A 61 -9.369 -0.648 0.027 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.500 -1.878 0.748 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.503 -0.867 -1.205 1.00 0.00 C ATOM 0 H THR A 61 -10.413 0.477 2.226 1.00 0.00 H new ATOM 0 HA THR A 61 -7.705 0.216 1.096 1.00 0.00 H new ATOM 0 HB THR A 61 -10.354 -0.310 -0.295 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.889 -2.561 0.162 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.952 -1.637 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.429 0.063 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.507 -1.185 -0.898 1.00 0.00 H new ATOM 926 N GLY A 62 -7.826 2.223 -0.409 1.00 0.00 N ATOM 927 CA GLY A 62 -7.845 3.500 -1.097 1.00 0.00 C ATOM 928 C GLY A 62 -6.618 3.713 -1.959 1.00 0.00 C ATOM 929 O GLY A 62 -5.609 3.025 -1.798 1.00 0.00 O ATOM 0 H GLY A 62 -6.947 1.710 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.737 3.560 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.914 4.303 -0.363 1.00 0.00 H new ATOM 933 N LEU A 63 -6.700 4.670 -2.877 1.00 0.00 N ATOM 934 CA LEU A 63 -5.586 4.972 -3.771 1.00 0.00 C ATOM 935 C LEU A 63 -4.559 5.863 -3.078 1.00 0.00 C ATOM 936 O LEU A 63 -4.917 6.838 -2.414 1.00 0.00 O ATOM 937 CB LEU A 63 -6.095 5.652 -5.041 1.00 0.00 C ATOM 938 CG LEU A 63 -6.761 4.738 -6.072 1.00 0.00 C ATOM 939 CD1 LEU A 63 -5.715 3.914 -6.807 1.00 0.00 C ATOM 940 CD2 LEU A 63 -7.782 3.833 -5.401 1.00 0.00 C ATOM 0 H LEU A 63 -7.526 5.250 -3.022 1.00 0.00 H new ATOM 0 HA LEU A 63 -5.102 4.033 -4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.809 6.424 -4.754 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.256 6.156 -5.520 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.281 5.360 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.206 3.270 -7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.022 4.580 -7.320 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.167 3.301 -6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.246 3.190 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.285 3.217 -4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.548 4.442 -4.921 1.00 0.00 H new ATOM 952 N PHE A 64 -3.284 5.526 -3.241 1.00 0.00 N ATOM 953 CA PHE A 64 -2.207 6.298 -2.633 1.00 0.00 C ATOM 954 C PHE A 64 -1.065 6.510 -3.623 1.00 0.00 C ATOM 955 O PHE A 64 -0.850 5.719 -4.541 1.00 0.00 O ATOM 956 CB PHE A 64 -1.686 5.587 -1.381 1.00 0.00 C ATOM 957 CG PHE A 64 -1.239 4.176 -1.636 1.00 0.00 C ATOM 958 CD1 PHE A 64 0.059 3.909 -2.037 1.00 0.00 C ATOM 959 CD2 PHE A 64 -2.118 3.118 -1.474 1.00 0.00 C ATOM 960 CE1 PHE A 64 0.475 2.611 -2.272 1.00 0.00 C ATOM 961 CE2 PHE A 64 -1.709 1.817 -1.706 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.411 1.564 -2.107 1.00 0.00 C ATOM 0 H PHE A 64 -2.972 4.724 -3.789 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.606 7.272 -2.350 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.851 6.156 -0.971 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.470 5.580 -0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 64 0.755 4.724 -2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -3.134 3.311 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 64 1.491 2.416 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -2.403 1.000 -1.574 1.00 0.00 H new ATOM 0 HZ PHE A 64 -0.090 0.549 -2.291 1.00 0.00 H new ATOM 972 N PRO A 65 -0.316 7.607 -3.434 1.00 0.00 N ATOM 973 CA PRO A 65 0.816 7.950 -4.300 1.00 0.00 C ATOM 974 C PRO A 65 1.992 6.997 -4.123 1.00 0.00 C ATOM 975 O PRO A 65 2.399 6.697 -3.001 1.00 0.00 O ATOM 976 CB PRO A 65 1.198 9.360 -3.841 1.00 0.00 C ATOM 977 CG PRO A 65 0.727 9.440 -2.430 1.00 0.00 C ATOM 978 CD PRO A 65 -0.515 8.594 -2.360 1.00 0.00 C ATOM 0 HA PRO A 65 0.555 7.885 -5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.274 9.520 -3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.723 10.120 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.489 9.072 -1.743 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.514 10.471 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.620 8.114 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.415 9.187 -2.521 1.00 0.00 H new ATOM 986 N GLY A 66 2.536 6.520 -5.240 1.00 0.00 N ATOM 987 CA GLY A 66 3.660 5.605 -5.184 1.00 0.00 C ATOM 988 C GLY A 66 4.942 6.285 -4.746 1.00 0.00 C ATOM 989 O GLY A 66 5.984 5.643 -4.629 1.00 0.00 O ATOM 0 H GLY A 66 2.218 6.751 -6.181 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.429 4.793 -4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.808 5.156 -6.166 1.00 0.00 H new ATOM 993 N ASN A 67 4.864 7.590 -4.505 1.00 0.00 N ATOM 994 CA ASN A 67 6.028 8.359 -4.079 1.00 0.00 C ATOM 995 C ASN A 67 6.186 8.310 -2.561 1.00 0.00 C ATOM 996 O ASN A 67 7.303 8.318 -2.043 1.00 0.00 O ATOM 997 CB ASN A 67 5.904 9.811 -4.544 1.00 0.00 C ATOM 998 CG ASN A 67 6.002 9.946 -6.051 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.306 9.254 -6.793 1.00 0.00 O ATOM 1000 ND2 ASN A 67 6.869 10.841 -6.509 1.00 0.00 N ATOM 0 H ASN A 67 4.008 8.137 -4.597 1.00 0.00 H new ATOM 0 HA ASN A 67 6.913 7.914 -4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.950 10.217 -4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.688 10.407 -4.077 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.979 10.977 -7.514 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.425 11.393 -5.856 1.00 0.00 H new ATOM 1007 N TYR A 68 5.061 8.260 -1.857 1.00 0.00 N ATOM 1008 CA TYR A 68 5.075 8.211 -0.400 1.00 0.00 C ATOM 1009 C TYR A 68 5.185 6.773 0.097 1.00 0.00 C ATOM 1010 O TYR A 68 4.697 6.437 1.176 1.00 0.00 O ATOM 1011 CB TYR A 68 3.811 8.862 0.165 1.00 0.00 C ATOM 1012 CG TYR A 68 3.768 10.362 -0.021 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.389 10.922 -1.235 1.00 0.00 C ATOM 1014 CD2 TYR A 68 4.106 11.221 1.019 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.350 12.291 -1.408 1.00 0.00 C ATOM 1016 CE2 TYR A 68 4.067 12.592 0.854 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.689 13.123 -0.362 1.00 0.00 C ATOM 1018 OH TYR A 68 3.650 14.487 -0.531 1.00 0.00 O ATOM 0 H TYR A 68 4.129 8.252 -2.271 1.00 0.00 H new ATOM 0 HA TYR A 68 5.948 8.764 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 68 2.939 8.419 -0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.739 8.634 1.228 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.120 10.275 -2.057 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.404 10.809 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.055 12.709 -2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.331 13.245 1.673 1.00 0.00 H new ATOM 0 HH TYR A 68 3.917 14.928 0.303 1.00 0.00 H new ATOM 1028 N VAL A 69 5.832 5.928 -0.699 1.00 0.00 N ATOM 1029 CA VAL A 69 6.009 4.525 -0.340 1.00 0.00 C ATOM 1030 C VAL A 69 7.198 3.916 -1.075 1.00 0.00 C ATOM 1031 O VAL A 69 7.443 4.225 -2.241 1.00 0.00 O ATOM 1032 CB VAL A 69 4.748 3.701 -0.658 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.597 4.116 0.247 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.366 3.853 -2.123 1.00 0.00 C ATOM 0 H VAL A 69 6.242 6.189 -1.596 1.00 0.00 H new ATOM 0 HA VAL A 69 6.193 4.494 0.734 1.00 0.00 H new ATOM 0 HB VAL A 69 4.966 2.650 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.714 3.523 0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.875 3.950 1.288 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.377 5.173 0.094 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.473 3.264 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.166 4.902 -2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.185 3.502 -2.751 1.00 0.00 H new ATOM 1044 N GLU A 70 7.933 3.051 -0.385 1.00 0.00 N ATOM 1045 CA GLU A 70 9.097 2.398 -0.973 1.00 0.00 C ATOM 1046 C GLU A 70 8.913 0.885 -1.010 1.00 0.00 C ATOM 1047 O GLU A 70 8.032 0.340 -0.344 1.00 0.00 O ATOM 1048 CB GLU A 70 10.360 2.750 -0.183 1.00 0.00 C ATOM 1049 CG GLU A 70 11.039 4.026 -0.655 1.00 0.00 C ATOM 1050 CD GLU A 70 11.984 3.788 -1.816 1.00 0.00 C ATOM 1051 OE1 GLU A 70 11.646 2.972 -2.699 1.00 0.00 O ATOM 1052 OE2 GLU A 70 13.061 4.418 -1.841 1.00 0.00 O ATOM 0 H GLU A 70 7.744 2.786 0.582 1.00 0.00 H new ATOM 0 HA GLU A 70 9.204 2.758 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.102 2.855 0.871 1.00 0.00 H new ATOM 0 HB3 GLU A 70 11.067 1.924 -0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.279 4.749 -0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.592 4.467 0.174 1.00 0.00 H new ATOM 1059 N SER A 71 9.749 0.211 -1.792 1.00 0.00 N ATOM 1060 CA SER A 71 9.676 -1.240 -1.920 1.00 0.00 C ATOM 1061 C SER A 71 10.609 -1.921 -0.924 1.00 0.00 C ATOM 1062 O SER A 71 11.772 -1.545 -0.790 1.00 0.00 O ATOM 1063 CB SER A 71 10.035 -1.667 -3.345 1.00 0.00 C ATOM 1064 OG SER A 71 11.439 -1.661 -3.541 1.00 0.00 O ATOM 0 H SER A 71 10.486 0.646 -2.347 1.00 0.00 H new ATOM 0 HA SER A 71 8.653 -1.547 -1.703 1.00 0.00 H new ATOM 0 HB2 SER A 71 9.642 -2.665 -3.539 1.00 0.00 H new ATOM 0 HB3 SER A 71 9.562 -0.994 -4.060 1.00 0.00 H new ATOM 0 HG SER A 71 11.642 -1.939 -4.458 1.00 0.00 H new ATOM 1070 N ILE A 72 10.088 -2.925 -0.226 1.00 0.00 N ATOM 1071 CA ILE A 72 10.873 -3.659 0.757 1.00 0.00 C ATOM 1072 C ILE A 72 10.932 -5.145 0.415 1.00 0.00 C ATOM 1073 O ILE A 72 11.897 -5.831 0.753 1.00 0.00 O ATOM 1074 CB ILE A 72 10.296 -3.494 2.176 1.00 0.00 C ATOM 1075 CG1 ILE A 72 8.830 -3.931 2.207 1.00 0.00 C ATOM 1076 CG2 ILE A 72 10.434 -2.052 2.639 1.00 0.00 C ATOM 1077 CD1 ILE A 72 7.861 -2.826 1.848 1.00 0.00 C ATOM 0 H ILE A 72 9.125 -3.248 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 72 11.880 -3.242 0.732 1.00 0.00 H new ATOM 0 HB ILE A 72 10.860 -4.130 2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.693 -4.762 1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.591 -4.303 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 72 10.022 -1.951 3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 72 11.487 -1.772 2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 72 9.892 -1.397 1.957 1.00 0.00 H new ATOM 0 HD11 ILE A 72 6.841 -3.208 1.891 1.00 0.00 H new ATOM 0 HD12 ILE A 72 7.970 -2.003 2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 72 8.073 -2.470 0.840 1.00 0.00 H new