USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 253 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 17 LYS NZ :NH3+ -165:sc= -0.0408 (180deg=-0.315) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 77:sc= 0.817 USER MOD Single : A 22 SER OG : rot -160:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 18:sc= -2.8! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.14! X(o=-2.1!,f=-2.4) USER MOD Single : A 31 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.17) USER MOD Single : A 33 THR OG1 : rot -34:sc= 0.147 USER MOD Single : A 34 ASN : amide:sc= -3.03! K(o=-3!,f=-0.5) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -10.7! C(o=-11!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.808 -1.706 -0.369 1.00 15.00 N ATOM 73 CA GLY A 14 -10.422 -0.667 0.558 1.00 15.00 C ATOM 74 C GLY A 14 -9.000 -0.212 0.310 1.00 15.00 C ATOM 75 O GLY A 14 -8.428 0.519 1.104 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.100 0.181 0.461 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.516 -1.035 1.580 1.00 15.00 H new ATOM 79 N TRP A 15 -8.462 -0.616 -0.829 1.00 15.00 N ATOM 80 CA TRP A 15 -7.070 -0.363 -1.186 1.00 15.00 C ATOM 81 C TRP A 15 -6.846 0.960 -1.943 1.00 15.00 C ATOM 82 O TRP A 15 -7.654 1.370 -2.780 1.00 15.00 O ATOM 83 CB TRP A 15 -6.562 -1.498 -2.072 1.00 15.00 C ATOM 84 CG TRP A 15 -5.904 -2.689 -1.403 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.787 -3.939 -1.944 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.206 -2.741 -0.139 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.998 -4.733 -1.150 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.642 -4.033 -0.032 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.978 -1.836 0.903 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.862 -4.421 1.055 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.229 -2.239 1.986 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.670 -3.511 2.047 1.00 15.00 C ATOM 0 H TRP A 15 -8.980 -1.133 -1.539 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.527 -0.297 -0.243 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.405 -1.868 -2.656 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.847 -1.075 -2.778 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.250 -4.257 -2.866 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.722 -5.692 -1.361 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.383 -0.836 0.859 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.426 -5.408 1.108 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.072 -1.553 2.805 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.069 -3.782 2.902 1.00 15.00 H new ATOM 103 N GLU A 16 -5.712 1.595 -1.627 1.00 15.00 N ATOM 104 CA GLU A 16 -5.165 2.740 -2.366 1.00 15.00 C ATOM 105 C GLU A 16 -3.765 2.352 -2.844 1.00 15.00 C ATOM 106 O GLU A 16 -2.868 2.139 -2.026 1.00 15.00 O ATOM 107 CB GLU A 16 -5.103 3.988 -1.456 1.00 15.00 C ATOM 108 CG GLU A 16 -4.439 5.213 -2.069 1.00 15.00 C ATOM 109 CD GLU A 16 -5.150 5.701 -3.316 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.860 5.195 -4.420 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -6.019 6.590 -3.192 1.00 15.00 O ATOM 0 H GLU A 16 -5.135 1.321 -0.832 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.801 2.987 -3.216 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.119 4.255 -1.164 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.568 3.725 -0.543 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.415 6.015 -1.332 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.404 4.975 -2.315 1.00 15.00 H new ATOM 118 N LYS A 17 -3.583 2.234 -4.155 1.00 15.00 N ATOM 119 CA LYS A 17 -2.388 1.592 -4.708 1.00 15.00 C ATOM 120 C LYS A 17 -1.301 2.589 -5.091 1.00 15.00 C ATOM 121 O LYS A 17 -1.413 3.276 -6.107 1.00 15.00 O ATOM 122 CB LYS A 17 -2.755 0.759 -5.947 1.00 15.00 C ATOM 123 CG LYS A 17 -1.576 0.026 -6.577 1.00 15.00 C ATOM 124 CD LYS A 17 -0.987 -1.005 -5.629 1.00 15.00 C ATOM 125 CE LYS A 17 0.160 -1.771 -6.270 1.00 15.00 C ATOM 126 NZ LYS A 17 -0.256 -2.467 -7.520 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.243 2.572 -4.855 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.992 0.953 -3.919 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.516 0.029 -5.669 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.201 1.416 -6.694 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.901 -0.466 -7.494 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.807 0.746 -6.856 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.632 -0.508 -4.726 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.765 -1.704 -5.323 1.00 15.00 H new ATOM 0 HE2 LYS A 17 0.974 -1.082 -6.494 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.547 -2.502 -5.561 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 0.465 -3.169 -7.783 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -1.166 -2.946 -7.364 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -0.358 -1.772 -8.287 1.00 15.00 H new ATOM 140 N ARG A 18 -0.256 2.689 -4.274 1.00 15.00 N ATOM 141 CA ARG A 18 0.942 3.411 -4.682 1.00 15.00 C ATOM 142 C ARG A 18 2.137 2.767 -3.974 1.00 15.00 C ATOM 143 O ARG A 18 2.084 2.462 -2.786 1.00 15.00 O ATOM 144 CB ARG A 18 0.727 4.924 -4.411 1.00 15.00 C ATOM 145 CG ARG A 18 1.892 5.903 -4.674 1.00 15.00 C ATOM 146 CD ARG A 18 2.705 5.543 -5.905 1.00 15.00 C ATOM 147 NE ARG A 18 1.890 5.589 -7.118 1.00 15.00 N ATOM 148 CZ ARG A 18 2.342 5.298 -8.335 1.00 15.00 C ATOM 149 NH1 ARG A 18 3.607 4.939 -8.510 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 1.526 5.383 -9.379 1.00 15.00 N ATOM 0 H ARG A 18 -0.215 2.285 -3.338 1.00 15.00 H new ATOM 0 HA ARG A 18 1.152 3.343 -5.749 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.120 5.250 -5.015 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.434 5.033 -3.367 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.493 6.910 -4.791 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.549 5.919 -3.804 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.544 6.232 -6.003 1.00 15.00 H new ATOM 0 HD3 ARG A 18 3.125 4.544 -5.785 1.00 15.00 H new ATOM 0 HE ARG A 18 0.912 5.862 -7.025 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.237 4.885 -7.710 1.00 15.00 H new ATOM 0 HH12 ARG A 18 3.949 4.717 -9.445 1.00 15.00 H new ATOM 0 HH21 ARG A 18 0.556 5.671 -9.246 1.00 15.00 H new ATOM 0 HH22 ARG A 18 1.869 5.161 -10.314 1.00 15.00 H new ATOM 164 N MET A 19 3.185 2.479 -4.718 1.00 15.00 N ATOM 165 CA MET A 19 4.295 1.717 -4.165 1.00 15.00 C ATOM 166 C MET A 19 5.335 2.632 -3.547 1.00 15.00 C ATOM 167 O MET A 19 5.552 3.747 -4.014 1.00 15.00 O ATOM 168 CB MET A 19 4.928 0.821 -5.236 1.00 15.00 C ATOM 169 CG MET A 19 5.426 1.561 -6.464 1.00 15.00 C ATOM 170 SD MET A 19 6.060 0.441 -7.727 1.00 15.00 S ATOM 171 CE MET A 19 6.465 1.596 -9.034 1.00 15.00 C ATOM 0 H MET A 19 3.295 2.755 -5.694 1.00 15.00 H new ATOM 0 HA MET A 19 3.900 1.079 -3.375 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.763 0.279 -4.791 1.00 15.00 H new ATOM 0 HB3 MET A 19 4.195 0.077 -5.548 1.00 15.00 H new ATOM 0 HG2 MET A 19 4.613 2.154 -6.883 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.212 2.258 -6.172 1.00 15.00 H new ATOM 0 HE1 MET A 19 6.870 1.052 -9.887 1.00 15.00 H new ATOM 0 HE2 MET A 19 5.565 2.131 -9.339 1.00 15.00 H new ATOM 0 HE3 MET A 19 7.206 2.309 -8.673 1.00 15.00 H new ATOM 181 N SER A 20 5.999 2.120 -2.523 1.00 15.00 N ATOM 182 CA SER A 20 6.982 2.881 -1.780 1.00 15.00 C ATOM 183 C SER A 20 8.337 2.687 -2.426 1.00 15.00 C ATOM 184 O SER A 20 8.911 1.587 -2.396 1.00 15.00 O ATOM 185 CB SER A 20 7.032 2.405 -0.329 1.00 15.00 C ATOM 186 OG SER A 20 5.738 2.063 0.140 1.00 15.00 O ATOM 0 H SER A 20 5.870 1.166 -2.186 1.00 15.00 H new ATOM 0 HA SER A 20 6.710 3.936 -1.791 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.692 1.541 -0.249 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.455 3.188 0.300 1.00 15.00 H new ATOM 0 HG SER A 20 5.479 1.190 -0.222 1.00 15.00 H new ATOM 192 N ARG A 21 8.831 3.765 -3.002 1.00 15.00 N ATOM 193 CA ARG A 21 9.987 3.729 -3.878 1.00 15.00 C ATOM 194 C ARG A 21 11.287 3.698 -3.086 1.00 15.00 C ATOM 195 O ARG A 21 12.362 3.499 -3.650 1.00 15.00 O ATOM 196 CB ARG A 21 9.947 4.948 -4.796 1.00 15.00 C ATOM 197 CG ARG A 21 8.589 5.149 -5.456 1.00 15.00 C ATOM 198 CD ARG A 21 8.413 6.576 -5.936 1.00 15.00 C ATOM 199 NE ARG A 21 8.371 7.503 -4.810 1.00 15.00 N ATOM 200 CZ ARG A 21 7.426 8.416 -4.629 1.00 15.00 C ATOM 201 NH1 ARG A 21 6.457 8.571 -5.521 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 7.450 9.171 -3.542 1.00 15.00 N ATOM 0 H ARG A 21 8.439 4.698 -2.875 1.00 15.00 H new ATOM 0 HA ARG A 21 9.952 2.816 -4.472 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.201 5.838 -4.221 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.708 4.840 -5.569 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.488 4.465 -6.299 1.00 15.00 H new ATOM 0 HG3 ARG A 21 7.798 4.902 -4.748 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.233 6.844 -6.602 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.493 6.658 -6.515 1.00 15.00 H new ATOM 0 HE ARG A 21 9.117 7.445 -4.117 1.00 15.00 H new ATOM 0 HH11 ARG A 21 6.434 7.985 -6.356 1.00 15.00 H new ATOM 0 HH12 ARG A 21 5.735 9.276 -5.372 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.191 9.048 -2.852 1.00 15.00 H new ATOM 0 HH22 ARG A 21 6.727 9.876 -3.394 1.00 15.00 H new ATOM 216 N SER A 22 11.194 3.918 -1.782 1.00 15.00 N ATOM 217 CA SER A 22 12.364 3.851 -0.924 1.00 15.00 C ATOM 218 C SER A 22 12.661 2.410 -0.502 1.00 15.00 C ATOM 219 O SER A 22 13.740 1.885 -0.773 1.00 15.00 O ATOM 220 CB SER A 22 12.175 4.736 0.313 1.00 15.00 C ATOM 221 OG SER A 22 11.921 6.082 -0.062 1.00 15.00 O ATOM 0 H SER A 22 10.324 4.143 -1.299 1.00 15.00 H new ATOM 0 HA SER A 22 13.216 4.220 -1.495 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.346 4.359 0.912 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.067 4.690 0.938 1.00 15.00 H new ATOM 0 HG SER A 22 12.116 6.674 0.694 1.00 15.00 H new ATOM 227 N SER A 23 11.700 1.776 0.160 1.00 15.00 N ATOM 228 CA SER A 23 11.921 0.461 0.749 1.00 15.00 C ATOM 229 C SER A 23 11.583 -0.691 -0.206 1.00 15.00 C ATOM 230 O SER A 23 11.988 -1.828 0.031 1.00 15.00 O ATOM 231 CB SER A 23 11.102 0.323 2.030 1.00 15.00 C ATOM 232 OG SER A 23 11.313 1.426 2.894 1.00 15.00 O ATOM 0 H SER A 23 10.762 2.151 0.302 1.00 15.00 H new ATOM 0 HA SER A 23 12.986 0.390 0.969 1.00 15.00 H new ATOM 0 HB2 SER A 23 10.043 0.249 1.782 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.374 -0.600 2.541 1.00 15.00 H new ATOM 0 HG SER A 23 10.776 1.313 3.706 1.00 15.00 H new ATOM 238 N GLY A 24 10.841 -0.411 -1.274 1.00 15.00 N ATOM 239 CA GLY A 24 10.345 -1.491 -2.114 1.00 15.00 C ATOM 240 C GLY A 24 9.229 -2.250 -1.414 1.00 15.00 C ATOM 241 O GLY A 24 9.291 -3.468 -1.236 1.00 15.00 O ATOM 0 H GLY A 24 10.577 0.528 -1.571 1.00 15.00 H new ATOM 0 HA2 GLY A 24 9.979 -1.085 -3.057 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.160 -2.174 -2.355 1.00 15.00 H new ATOM 245 N ARG A 25 8.214 -1.504 -1.014 1.00 15.00 N ATOM 246 CA ARG A 25 7.126 -2.007 -0.167 1.00 15.00 C ATOM 247 C ARG A 25 5.821 -1.426 -0.671 1.00 15.00 C ATOM 248 O ARG A 25 5.847 -0.321 -1.199 1.00 15.00 O ATOM 249 CB ARG A 25 7.358 -1.543 1.270 1.00 15.00 C ATOM 250 CG ARG A 25 8.651 -2.039 1.881 1.00 15.00 C ATOM 251 CD ARG A 25 8.473 -2.442 3.333 1.00 15.00 C ATOM 252 NE ARG A 25 9.260 -3.632 3.648 1.00 15.00 N ATOM 253 CZ ARG A 25 9.898 -3.831 4.799 1.00 15.00 C ATOM 254 NH1 ARG A 25 9.894 -2.894 5.739 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 10.546 -4.971 5.002 1.00 15.00 N ATOM 0 H ARG A 25 8.113 -0.521 -1.266 1.00 15.00 H new ATOM 0 HA ARG A 25 7.093 -3.096 -0.200 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.353 -0.453 1.293 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.525 -1.879 1.887 1.00 15.00 H new ATOM 0 HG2 ARG A 25 9.019 -2.892 1.310 1.00 15.00 H new ATOM 0 HG3 ARG A 25 9.408 -1.258 1.811 1.00 15.00 H new ATOM 0 HD2 ARG A 25 8.775 -1.620 3.982 1.00 15.00 H new ATOM 0 HD3 ARG A 25 7.419 -2.635 3.534 1.00 15.00 H new ATOM 0 HE ARG A 25 9.325 -4.360 2.937 1.00 15.00 H new ATOM 0 HH11 ARG A 25 9.400 -2.016 5.581 1.00 15.00 H new ATOM 0 HH12 ARG A 25 10.385 -3.052 6.619 1.00 15.00 H new ATOM 0 HH21 ARG A 25 10.553 -5.689 4.278 1.00 15.00 H new ATOM 0 HH22 ARG A 25 11.037 -5.129 5.882 1.00 15.00 H new ATOM 269 N VAL A 26 4.666 -2.085 -0.538 1.00 15.00 N ATOM 270 CA VAL A 26 3.500 -1.454 -1.072 1.00 15.00 C ATOM 271 C VAL A 26 2.831 -0.677 0.034 1.00 15.00 C ATOM 272 O VAL A 26 2.439 -1.241 1.087 1.00 15.00 O ATOM 273 CB VAL A 26 2.517 -2.448 -1.724 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.334 -1.712 -2.334 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.226 -3.280 -2.781 1.00 15.00 C ATOM 0 H VAL A 26 4.534 -2.993 -0.093 1.00 15.00 H new ATOM 0 HA VAL A 26 3.811 -0.785 -1.874 1.00 15.00 H new ATOM 0 HB VAL A 26 2.142 -3.117 -0.949 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.653 -2.431 -2.789 1.00 15.00 H new ATOM 0 HG12 VAL A 26 0.810 -1.158 -1.556 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.690 -1.019 -3.096 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.518 -3.976 -3.231 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.629 -2.623 -3.552 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.040 -3.838 -2.319 1.00 15.00 H new ATOM 285 N TYR A 27 2.734 0.630 -0.149 1.00 15.00 N ATOM 286 CA TYR A 27 1.972 1.358 0.789 1.00 15.00 C ATOM 287 C TYR A 27 0.587 1.310 0.177 1.00 15.00 C ATOM 288 O TYR A 27 0.301 1.858 -0.916 1.00 15.00 O ATOM 289 CB TYR A 27 2.503 2.784 1.088 1.00 15.00 C ATOM 290 CG TYR A 27 1.937 3.853 0.215 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.632 4.280 0.425 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.656 4.395 -0.835 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.049 5.198 -0.391 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.085 5.327 -1.649 1.00 15.00 C ATOM 295 CZ TYR A 27 0.768 5.716 -1.429 1.00 15.00 C ATOM 296 OH TYR A 27 0.174 6.633 -2.250 1.00 15.00 O ATOM 0 H TYR A 27 3.158 1.166 -0.906 1.00 15.00 H new ATOM 0 HA TYR A 27 2.008 0.932 1.792 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.284 3.028 2.128 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.588 2.783 0.982 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.069 3.875 1.253 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.674 4.078 -1.010 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.970 5.513 -0.220 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.652 5.761 -2.460 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.616 7.007 -1.806 1.00 15.00 H new ATOM 306 N TYR A 28 -0.221 0.491 0.776 1.00 15.00 N ATOM 307 CA TYR A 28 -1.454 0.138 0.170 1.00 15.00 C ATOM 308 C TYR A 28 -2.489 0.565 1.198 1.00 15.00 C ATOM 309 O TYR A 28 -2.620 -0.021 2.264 1.00 15.00 O ATOM 310 CB TYR A 28 -1.405 -1.362 -0.126 1.00 15.00 C ATOM 311 CG TYR A 28 -2.174 -1.804 -1.348 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.985 -0.930 -2.052 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.999 -3.086 -1.854 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.620 -1.328 -3.214 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.618 -3.488 -3.019 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.433 -2.608 -3.692 1.00 15.00 C ATOM 317 OH TYR A 28 -4.053 -3.009 -4.856 1.00 15.00 O ATOM 0 H TYR A 28 -0.044 0.058 1.683 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.685 0.611 -0.785 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.363 -1.658 -0.246 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.791 -1.899 0.740 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.124 0.077 -1.688 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.365 -3.782 -1.324 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.260 -0.639 -3.745 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.464 -4.487 -3.400 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.814 -3.939 -5.050 1.00 15.00 H new ATOM 327 N PHE A 29 -3.095 1.691 0.934 1.00 15.00 N ATOM 328 CA PHE A 29 -3.744 2.474 1.971 1.00 15.00 C ATOM 329 C PHE A 29 -5.237 2.220 2.028 1.00 15.00 C ATOM 330 O PHE A 29 -5.943 2.367 1.041 1.00 15.00 O ATOM 331 CB PHE A 29 -3.399 3.931 1.679 1.00 15.00 C ATOM 332 CG PHE A 29 -4.230 4.998 2.333 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.360 5.476 1.703 1.00 15.00 C ATOM 334 CD2 PHE A 29 -3.811 5.609 3.502 1.00 15.00 C ATOM 335 CE1 PHE A 29 -6.063 6.536 2.216 1.00 15.00 C ATOM 336 CE2 PHE A 29 -4.527 6.662 4.035 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.649 7.128 3.379 1.00 15.00 C ATOM 0 H PHE A 29 -3.157 2.097 0.000 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.388 2.190 2.961 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.361 4.093 1.968 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.456 4.078 0.600 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -5.697 5.008 0.790 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -2.919 5.260 4.000 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -6.940 6.903 1.704 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -4.211 7.119 4.961 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.202 7.962 3.785 1.00 15.00 H new ATOM 347 N ASN A 30 -5.726 1.865 3.200 1.00 15.00 N ATOM 348 CA ASN A 30 -7.131 1.557 3.341 1.00 15.00 C ATOM 349 C ASN A 30 -7.901 2.818 3.687 1.00 15.00 C ATOM 350 O ASN A 30 -7.742 3.402 4.755 1.00 15.00 O ATOM 351 CB ASN A 30 -7.379 0.441 4.373 1.00 15.00 C ATOM 352 CG ASN A 30 -6.754 0.711 5.725 1.00 15.00 C ATOM 353 OD1 ASN A 30 -7.344 1.374 6.573 1.00 15.00 O ATOM 354 ND2 ASN A 30 -5.564 0.171 5.944 1.00 15.00 N ATOM 0 H ASN A 30 -5.178 1.784 4.056 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.493 1.176 2.386 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.453 0.308 4.500 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.985 -0.497 3.982 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.104 0.299 6.845 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.108 -0.373 5.211 1.00 15.00 H new ATOM 361 N HIS A 31 -8.715 3.255 2.739 1.00 15.00 N ATOM 362 CA HIS A 31 -9.474 4.493 2.881 1.00 15.00 C ATOM 363 C HIS A 31 -10.758 4.279 3.678 1.00 15.00 C ATOM 364 O HIS A 31 -11.606 5.166 3.751 1.00 15.00 O ATOM 365 CB HIS A 31 -9.780 5.114 1.506 1.00 15.00 C ATOM 366 CG HIS A 31 -10.309 4.159 0.475 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.611 3.839 -0.667 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.473 3.470 0.405 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.316 2.996 -1.393 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.454 2.753 -0.767 1.00 15.00 N ATOM 0 H HIS A 31 -8.869 2.768 1.856 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.853 5.192 3.441 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.506 5.916 1.641 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.868 5.571 1.121 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.269 3.482 1.135 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.015 2.574 -2.341 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.195 2.136 -1.099 1.00 15.00 H new ATOM 379 N ILE A 32 -10.882 3.113 4.297 1.00 15.00 N ATOM 380 CA ILE A 32 -12.023 2.833 5.156 1.00 15.00 C ATOM 381 C ILE A 32 -11.829 3.473 6.533 1.00 15.00 C ATOM 382 O ILE A 32 -12.500 4.447 6.868 1.00 15.00 O ATOM 383 CB ILE A 32 -12.279 1.313 5.292 1.00 15.00 C ATOM 384 CG1 ILE A 32 -10.962 0.550 5.499 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.013 0.790 4.067 1.00 15.00 C ATOM 386 CD1 ILE A 32 -11.141 -0.937 5.714 1.00 15.00 C ATOM 0 H ILE A 32 -10.210 2.349 4.221 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.903 3.272 4.687 1.00 15.00 H new ATOM 0 HB ILE A 32 -12.904 1.149 6.170 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -10.322 0.707 4.630 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -10.441 0.971 6.359 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.186 -0.281 4.176 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.969 1.304 3.969 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -12.410 0.971 3.177 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -10.166 -1.405 5.852 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -11.753 -1.105 6.600 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -11.633 -1.374 4.845 1.00 15.00 H new ATOM 398 N THR A 33 -10.897 2.946 7.318 1.00 15.00 N ATOM 399 CA THR A 33 -10.557 3.538 8.606 1.00 15.00 C ATOM 400 C THR A 33 -9.432 4.561 8.436 1.00 15.00 C ATOM 401 O THR A 33 -9.119 5.313 9.356 1.00 15.00 O ATOM 402 CB THR A 33 -10.157 2.453 9.638 1.00 15.00 C ATOM 403 OG1 THR A 33 -9.994 3.023 10.947 1.00 15.00 O ATOM 404 CG2 THR A 33 -8.870 1.752 9.231 1.00 15.00 C ATOM 0 H THR A 33 -10.363 2.109 7.085 1.00 15.00 H new ATOM 0 HA THR A 33 -11.442 4.047 8.989 1.00 15.00 H new ATOM 0 HB THR A 33 -10.964 1.721 9.664 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.630 3.929 10.866 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.616 0.997 9.975 1.00 15.00 H new ATOM 0 HG22 THR A 33 -9.007 1.274 8.261 1.00 15.00 H new ATOM 0 HG23 THR A 33 -8.063 2.482 9.165 1.00 15.00 H new ATOM 412 N ASN A 34 -8.844 4.571 7.237 1.00 15.00 N ATOM 413 CA ASN A 34 -7.707 5.433 6.897 1.00 15.00 C ATOM 414 C ASN A 34 -6.436 4.999 7.614 1.00 15.00 C ATOM 415 O ASN A 34 -6.146 5.439 8.730 1.00 15.00 O ATOM 416 CB ASN A 34 -7.995 6.917 7.157 1.00 15.00 C ATOM 417 CG ASN A 34 -8.791 7.573 6.042 1.00 15.00 C ATOM 418 OD1 ASN A 34 -9.571 8.492 6.283 1.00 15.00 O ATOM 419 ND2 ASN A 34 -8.588 7.123 4.812 1.00 15.00 N ATOM 0 H ASN A 34 -9.146 3.975 6.466 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.550 5.317 5.825 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.543 7.016 8.094 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.051 7.448 7.283 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -9.087 7.541 4.027 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -7.933 6.358 4.650 1.00 15.00 H new ATOM 426 N ALA A 35 -5.711 4.092 6.976 1.00 15.00 N ATOM 427 CA ALA A 35 -4.422 3.634 7.467 1.00 15.00 C ATOM 428 C ALA A 35 -3.542 3.235 6.291 1.00 15.00 C ATOM 429 O ALA A 35 -4.039 2.728 5.284 1.00 15.00 O ATOM 430 CB ALA A 35 -4.595 2.464 8.425 1.00 15.00 C ATOM 0 H ALA A 35 -6.001 3.653 6.102 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.943 4.446 8.013 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.618 2.137 8.780 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.204 2.776 9.274 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.087 1.640 7.908 1.00 15.00 H new ATOM 436 N SER A 36 -2.248 3.466 6.411 1.00 15.00 N ATOM 437 CA SER A 36 -1.319 3.175 5.331 1.00 15.00 C ATOM 438 C SER A 36 -0.503 1.931 5.656 1.00 15.00 C ATOM 439 O SER A 36 0.208 1.891 6.658 1.00 15.00 O ATOM 440 CB SER A 36 -0.393 4.377 5.100 1.00 15.00 C ATOM 441 OG SER A 36 0.475 4.165 3.997 1.00 15.00 O ATOM 0 H SER A 36 -1.814 3.856 7.248 1.00 15.00 H new ATOM 0 HA SER A 36 -1.885 2.987 4.419 1.00 15.00 H new ATOM 0 HB2 SER A 36 -0.993 5.270 4.925 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.197 4.560 5.998 1.00 15.00 H new ATOM 0 HG SER A 36 1.049 4.950 3.877 1.00 15.00 H new ATOM 447 N GLN A 37 -0.608 0.915 4.811 1.00 15.00 N ATOM 448 CA GLN A 37 0.157 -0.302 5.014 1.00 15.00 C ATOM 449 C GLN A 37 1.506 -0.199 4.297 1.00 15.00 C ATOM 450 O GLN A 37 1.635 0.504 3.316 1.00 15.00 O ATOM 451 CB GLN A 37 -0.621 -1.544 4.544 1.00 15.00 C ATOM 452 CG GLN A 37 -0.433 -1.894 3.076 1.00 15.00 C ATOM 453 CD GLN A 37 -0.655 -3.368 2.791 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.880 -3.764 1.652 1.00 15.00 O ATOM 455 NE2 GLN A 37 -0.635 -4.190 3.827 1.00 15.00 N ATOM 0 H GLN A 37 -1.210 0.910 3.987 1.00 15.00 H new ATOM 0 HA GLN A 37 0.334 -0.417 6.083 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.315 -2.398 5.149 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.683 -1.384 4.732 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.125 -1.304 2.475 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.575 -1.616 2.767 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -0.445 -3.828 4.761 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -0.810 -5.186 3.691 1.00 15.00 H new ATOM 464 N TRP A 38 2.491 -0.877 4.848 1.00 15.00 N ATOM 465 CA TRP A 38 3.855 -0.983 4.310 1.00 15.00 C ATOM 466 C TRP A 38 4.007 -2.167 3.346 1.00 15.00 C ATOM 467 O TRP A 38 5.038 -2.359 2.712 1.00 15.00 O ATOM 468 CB TRP A 38 4.871 -1.074 5.437 1.00 15.00 C ATOM 469 CG TRP A 38 5.401 0.251 5.891 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.157 0.918 7.056 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.269 1.085 5.145 1.00 15.00 C ATOM 472 NE1 TRP A 38 5.915 2.058 7.110 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.588 2.181 5.933 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.829 0.992 3.886 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.448 3.153 5.484 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.645 1.949 3.436 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.959 3.010 4.221 1.00 15.00 C ATOM 0 H TRP A 38 2.371 -1.395 5.719 1.00 15.00 H new ATOM 0 HA TRP A 38 4.047 -0.075 3.737 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.411 -1.580 6.286 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.706 -1.694 5.110 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.468 0.595 7.822 1.00 15.00 H new ATOM 0 HE1 TRP A 38 5.966 2.704 7.898 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.606 0.140 3.261 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.711 3.998 6.103 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.058 1.878 2.440 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.631 3.764 3.839 1.00 15.00 H new ATOM 488 N GLU A 39 2.974 -2.957 3.294 1.00 15.00 N ATOM 489 CA GLU A 39 3.023 -4.386 2.991 1.00 15.00 C ATOM 490 C GLU A 39 2.612 -4.655 1.551 1.00 15.00 C ATOM 491 O GLU A 39 2.256 -3.740 0.828 1.00 15.00 O ATOM 492 CB GLU A 39 2.168 -5.226 3.947 1.00 15.00 C ATOM 493 CG GLU A 39 2.589 -5.154 5.409 1.00 15.00 C ATOM 494 CD GLU A 39 1.949 -3.997 6.147 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.708 -3.995 6.288 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 2.678 -3.087 6.590 1.00 15.00 O ATOM 0 H GLU A 39 2.026 -2.623 3.467 1.00 15.00 H new ATOM 0 HA GLU A 39 4.060 -4.691 3.130 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.131 -4.901 3.865 1.00 15.00 H new ATOM 0 HB3 GLU A 39 2.202 -6.267 3.624 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.323 -6.087 5.905 1.00 15.00 H new ATOM 0 HG3 GLU A 39 3.673 -5.060 5.466 1.00 15.00 H new ATOM 503 N ARG A 40 2.947 -5.818 1.053 1.00 15.00 N ATOM 504 CA ARG A 40 2.308 -6.296 -0.165 1.00 15.00 C ATOM 505 C ARG A 40 1.524 -7.575 0.119 1.00 15.00 C ATOM 506 O ARG A 40 2.090 -8.598 0.500 1.00 15.00 O ATOM 507 CB ARG A 40 3.370 -6.506 -1.246 1.00 15.00 C ATOM 508 CG ARG A 40 2.851 -7.062 -2.556 1.00 15.00 C ATOM 509 CD ARG A 40 3.991 -7.226 -3.546 1.00 15.00 C ATOM 510 NE ARG A 40 3.551 -7.789 -4.820 1.00 15.00 N ATOM 511 CZ ARG A 40 4.217 -7.638 -5.965 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.348 -6.944 -5.993 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 3.755 -8.181 -7.085 1.00 15.00 N ATOM 0 H ARG A 40 3.643 -6.446 1.455 1.00 15.00 H new ATOM 0 HA ARG A 40 1.597 -5.554 -0.528 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.860 -5.552 -1.442 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.132 -7.182 -0.859 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.367 -8.024 -2.385 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.095 -6.394 -2.969 1.00 15.00 H new ATOM 0 HD2 ARG A 40 4.456 -6.256 -3.723 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.754 -7.872 -3.112 1.00 15.00 H new ATOM 0 HE ARG A 40 2.685 -8.328 -4.834 1.00 15.00 H new ATOM 0 HH11 ARG A 40 5.710 -6.524 -5.137 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.855 -6.830 -6.871 1.00 15.00 H new ATOM 0 HH21 ARG A 40 2.887 -8.716 -7.072 1.00 15.00 H new ATOM 0 HH22 ARG A 40 4.268 -8.063 -7.959 1.00 15.00 H new ATOM 527 N PRO A 41 0.191 -7.503 -0.064 1.00 15.00 N ATOM 528 CA PRO A 41 -0.741 -8.592 0.274 1.00 15.00 C ATOM 529 C PRO A 41 -0.677 -9.768 -0.698 1.00 15.00 C ATOM 530 O PRO A 41 -1.049 -10.890 -0.359 1.00 15.00 O ATOM 531 CB PRO A 41 -2.109 -7.911 0.163 1.00 15.00 C ATOM 532 CG PRO A 41 -1.898 -6.871 -0.881 1.00 15.00 C ATOM 533 CD PRO A 41 -0.523 -6.333 -0.614 1.00 15.00 C ATOM 0 HA PRO A 41 -0.514 -9.022 1.250 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.887 -8.618 -0.127 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.416 -7.471 1.112 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.969 -7.296 -1.882 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.650 -6.085 -0.814 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.051 -5.963 -1.524 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.544 -5.504 0.093 1.00 15.00 H new ATOM 607 N PRO B 177 -2.428 9.744 1.175 1.00 15.00 N ATOM 608 CA PRO B 177 -1.508 8.611 1.087 1.00 15.00 C ATOM 609 C PRO B 177 -0.565 8.667 -0.109 1.00 15.00 C ATOM 610 O PRO B 177 -1.025 8.603 -1.249 1.00 15.00 O ATOM 611 CB PRO B 177 -2.433 7.404 0.867 1.00 15.00 C ATOM 612 CG PRO B 177 -3.817 7.937 0.638 1.00 15.00 C ATOM 613 CD PRO B 177 -3.752 9.435 0.617 1.00 15.00 C ATOM 0 HA PRO B 177 -0.880 8.584 1.977 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.101 6.817 0.011 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.414 6.743 1.733 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.216 7.562 -0.304 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.489 7.598 1.426 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.859 9.824 -0.395 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.549 9.877 1.214 1.00 15.00 H new ATOM 621 N GLU B 178 0.724 8.949 0.140 1.00 15.00 N ATOM 622 CA GLU B 178 1.800 8.459 -0.729 1.00 15.00 C ATOM 623 C GLU B 178 3.104 8.270 0.073 1.00 15.00 C ATOM 624 O GLU B 178 3.360 9.047 0.997 1.00 15.00 O ATOM 625 CB GLU B 178 1.991 9.355 -1.966 1.00 15.00 C ATOM 626 CG GLU B 178 2.262 8.617 -3.257 1.00 15.00 C ATOM 627 CD GLU B 178 3.719 8.615 -3.648 1.00 15.00 C ATOM 628 OE1 GLU B 178 4.438 7.696 -3.233 1.00 15.00 O ATOM 629 OE2 GLU B 178 4.141 9.530 -4.397 1.00 15.00 O1- ATOM 0 H GLU B 178 1.042 9.510 0.930 1.00 15.00 H new ATOM 0 HA GLU B 178 1.509 7.480 -1.110 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.097 9.965 -2.095 1.00 15.00 H new ATOM 0 HB3 GLU B 178 2.818 10.039 -1.776 1.00 15.00 H new ATOM 0 HG2 GLU B 178 1.918 7.587 -3.158 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.679 9.072 -4.057 1.00 15.00 H new ATOM 653 N PRO B 180 5.317 5.996 2.326 1.00 15.00 N ATOM 654 CA PRO B 180 5.266 5.886 3.801 1.00 15.00 C ATOM 655 C PRO B 180 6.596 6.131 4.577 1.00 15.00 C ATOM 656 O PRO B 180 6.511 6.459 5.761 1.00 15.00 O ATOM 657 CB PRO B 180 4.914 4.406 4.066 1.00 15.00 C ATOM 658 CG PRO B 180 5.156 3.679 2.792 1.00 15.00 C ATOM 659 CD PRO B 180 5.308 4.678 1.684 1.00 15.00 C ATOM 0 HA PRO B 180 4.571 6.652 4.146 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.530 3.999 4.868 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.875 4.305 4.379 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.054 3.066 2.873 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.327 3.004 2.580 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.231 4.508 1.129 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.488 4.597 0.971 1.00 15.00 H new ATOM 667 N PRO B 181 7.829 5.941 3.971 1.00 15.00 N ATOM 668 CA PRO B 181 9.045 5.551 4.719 1.00 15.00 C ATOM 669 C PRO B 181 9.198 6.227 6.094 1.00 15.00 C ATOM 670 O PRO B 181 9.018 7.442 6.229 1.00 15.00 O ATOM 671 CB PRO B 181 10.209 5.956 3.799 1.00 15.00 C ATOM 672 CG PRO B 181 9.582 6.663 2.649 1.00 15.00 C ATOM 673 CD PRO B 181 8.187 6.133 2.560 1.00 15.00 C ATOM 0 HA PRO B 181 9.007 4.487 4.951 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.914 6.604 4.320 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.767 5.081 3.465 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.582 7.742 2.806 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.132 6.475 1.727 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.517 6.835 2.063 1.00 15.00 H new ATOM 0 HD3 PRO B 181 8.143 5.199 1.999 1.00 15.00 H new