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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 164:sc= -0.0695 (180deg=-0.463) USER MOD Single : A 20 SER OG : rot 170:sc= -1.63! USER MOD Single : A 22 SER OG : rot 140:sc= -0.648 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 23:sc= -1.44! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.624 X(o=-0.62,f=-1) USER MOD Single : A 31 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.14) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.22 K(o=-1.2,f=-5.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -9.18! C(o=-9.2!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.636 -1.634 -0.337 1.00 15.00 N ATOM 73 CA GLY A 14 -10.287 -0.465 0.442 1.00 15.00 C ATOM 74 C GLY A 14 -8.893 0.020 0.108 1.00 15.00 C ATOM 75 O GLY A 14 -8.284 0.748 0.878 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.007 0.331 0.251 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.348 -0.701 1.504 1.00 15.00 H new ATOM 79 N TRP A 15 -8.428 -0.343 -1.076 1.00 15.00 N ATOM 80 CA TRP A 15 -7.058 -0.085 -1.506 1.00 15.00 C ATOM 81 C TRP A 15 -6.846 1.267 -2.223 1.00 15.00 C ATOM 82 O TRP A 15 -7.518 1.591 -3.203 1.00 15.00 O ATOM 83 CB TRP A 15 -6.590 -1.217 -2.431 1.00 15.00 C ATOM 84 CG TRP A 15 -5.888 -2.408 -1.797 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.743 -3.651 -2.348 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.143 -2.437 -0.564 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.891 -4.420 -1.584 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.522 -3.707 -0.472 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.923 -1.519 0.461 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.680 -4.052 0.598 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.122 -1.875 1.519 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.502 -3.120 1.573 1.00 15.00 C ATOM 0 H TRP A 15 -8.992 -0.829 -1.773 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.469 -0.038 -0.590 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.461 -1.590 -2.970 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.916 -0.787 -3.172 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.228 -3.984 -3.254 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.585 -5.366 -1.809 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.377 -0.540 0.424 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.195 -5.016 0.645 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -3.970 -1.174 2.326 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -2.862 -3.352 2.412 1.00 15.00 H new ATOM 103 N GLU A 16 -5.887 2.039 -1.686 1.00 15.00 N ATOM 104 CA GLU A 16 -5.306 3.230 -2.334 1.00 15.00 C ATOM 105 C GLU A 16 -3.853 2.889 -2.721 1.00 15.00 C ATOM 106 O GLU A 16 -3.007 2.704 -1.842 1.00 15.00 O ATOM 107 CB GLU A 16 -5.353 4.438 -1.355 1.00 15.00 C ATOM 108 CG GLU A 16 -4.643 5.701 -1.815 1.00 15.00 C ATOM 109 CD GLU A 16 -5.026 6.094 -3.224 1.00 15.00 C ATOM 110 OE1 GLU A 16 -6.170 6.556 -3.417 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.199 5.939 -4.141 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.484 1.849 -0.768 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.871 3.505 -3.225 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.398 4.683 -1.162 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.918 4.127 -0.405 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.883 6.518 -1.134 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.565 5.549 -1.763 1.00 15.00 H new ATOM 118 N LYS A 17 -3.572 2.764 -4.024 1.00 15.00 N ATOM 119 CA LYS A 17 -2.319 2.141 -4.480 1.00 15.00 C ATOM 120 C LYS A 17 -1.265 3.136 -4.942 1.00 15.00 C ATOM 121 O LYS A 17 -1.478 3.873 -5.907 1.00 15.00 O ATOM 122 CB LYS A 17 -2.575 1.188 -5.654 1.00 15.00 C ATOM 123 CG LYS A 17 -1.331 0.413 -6.074 1.00 15.00 C ATOM 124 CD LYS A 17 -1.433 -0.109 -7.500 1.00 15.00 C ATOM 125 CE LYS A 17 -2.590 -1.077 -7.682 1.00 15.00 C ATOM 126 NZ LYS A 17 -2.670 -1.568 -9.081 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.186 3.081 -4.775 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.943 1.614 -3.603 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.360 0.483 -5.378 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.945 1.760 -6.505 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -0.457 1.058 -5.987 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -1.179 -0.424 -5.392 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -1.555 0.731 -8.184 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.501 -0.606 -7.769 1.00 15.00 H new ATOM 0 HE2 LYS A 17 -2.469 -1.922 -7.004 1.00 15.00 H new ATOM 0 HE3 LYS A 17 -3.524 -0.584 -7.414 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 -3.470 -2.227 -9.173 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -2.809 -0.763 -9.724 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -1.787 -2.059 -9.328 1.00 15.00 H new ATOM 140 N ARG A 18 -0.123 3.150 -4.264 1.00 15.00 N ATOM 141 CA ARG A 18 1.091 3.729 -4.836 1.00 15.00 C ATOM 142 C ARG A 18 2.283 2.977 -4.231 1.00 15.00 C ATOM 143 O ARG A 18 2.254 2.565 -3.064 1.00 15.00 O ATOM 144 CB ARG A 18 1.117 5.252 -4.593 1.00 15.00 C ATOM 145 CG ARG A 18 2.273 6.067 -5.179 1.00 15.00 C ATOM 146 CD ARG A 18 2.288 6.067 -6.706 1.00 15.00 C ATOM 147 NE ARG A 18 2.796 4.830 -7.302 1.00 15.00 N ATOM 148 CZ ARG A 18 2.096 4.078 -8.149 1.00 15.00 C ATOM 149 NH1 ARG A 18 0.813 4.342 -8.372 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 2.679 3.055 -8.766 1.00 15.00 N ATOM 0 H ARG A 18 -0.010 2.770 -3.324 1.00 15.00 H new ATOM 0 HA ARG A 18 1.133 3.613 -5.919 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.188 5.666 -4.985 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.109 5.416 -3.515 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.204 7.094 -4.822 1.00 15.00 H new ATOM 0 HG3 ARG A 18 3.217 5.665 -4.812 1.00 15.00 H new ATOM 0 HD2 ARG A 18 1.275 6.242 -7.068 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.899 6.901 -7.052 1.00 15.00 H new ATOM 0 HE ARG A 18 3.738 4.528 -7.055 1.00 15.00 H new ATOM 0 HH11 ARG A 18 0.362 5.122 -7.894 1.00 15.00 H new ATOM 0 HH12 ARG A 18 0.279 3.765 -9.021 1.00 15.00 H new ATOM 0 HH21 ARG A 18 3.662 2.847 -8.590 1.00 15.00 H new ATOM 0 HH22 ARG A 18 2.143 2.478 -9.415 1.00 15.00 H new ATOM 164 N MET A 19 3.323 2.770 -5.001 1.00 15.00 N ATOM 165 CA MET A 19 4.414 1.934 -4.538 1.00 15.00 C ATOM 166 C MET A 19 5.442 2.775 -3.805 1.00 15.00 C ATOM 167 O MET A 19 5.674 3.934 -4.155 1.00 15.00 O ATOM 168 CB MET A 19 5.056 1.201 -5.717 1.00 15.00 C ATOM 169 CG MET A 19 4.109 0.247 -6.431 1.00 15.00 C ATOM 170 SD MET A 19 4.855 -0.536 -7.875 1.00 15.00 S ATOM 171 CE MET A 19 6.191 -1.463 -7.117 1.00 15.00 C ATOM 0 H MET A 19 3.441 3.159 -5.936 1.00 15.00 H new ATOM 0 HA MET A 19 4.020 1.190 -3.845 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.426 1.935 -6.432 1.00 15.00 H new ATOM 0 HB3 MET A 19 5.920 0.641 -5.359 1.00 15.00 H new ATOM 0 HG2 MET A 19 3.785 -0.525 -5.733 1.00 15.00 H new ATOM 0 HG3 MET A 19 3.217 0.792 -6.740 1.00 15.00 H new ATOM 0 HE1 MET A 19 6.560 -2.210 -7.820 1.00 15.00 H new ATOM 0 HE2 MET A 19 7.000 -0.783 -6.851 1.00 15.00 H new ATOM 0 HE3 MET A 19 5.825 -1.960 -6.219 1.00 15.00 H new ATOM 181 N SER A 20 6.064 2.184 -2.798 1.00 15.00 N ATOM 182 CA SER A 20 7.059 2.880 -2.015 1.00 15.00 C ATOM 183 C SER A 20 8.413 2.669 -2.651 1.00 15.00 C ATOM 184 O SER A 20 8.981 1.566 -2.623 1.00 15.00 O ATOM 185 CB SER A 20 7.056 2.381 -0.571 1.00 15.00 C ATOM 186 OG SER A 20 5.741 2.383 -0.052 1.00 15.00 O ATOM 0 H SER A 20 5.893 1.221 -2.507 1.00 15.00 H new ATOM 0 HA SER A 20 6.828 3.945 -1.995 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.470 1.374 -0.527 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.696 3.016 0.041 1.00 15.00 H new ATOM 0 HG SER A 20 5.728 1.914 0.808 1.00 15.00 H new ATOM 192 N ARG A 21 8.894 3.749 -3.242 1.00 15.00 N ATOM 193 CA ARG A 21 10.081 3.755 -4.078 1.00 15.00 C ATOM 194 C ARG A 21 11.338 3.592 -3.236 1.00 15.00 C ATOM 195 O ARG A 21 12.436 3.399 -3.755 1.00 15.00 O ATOM 196 CB ARG A 21 10.124 5.083 -4.833 1.00 15.00 C ATOM 197 CG ARG A 21 8.784 5.478 -5.439 1.00 15.00 C ATOM 198 CD ARG A 21 8.765 6.948 -5.804 1.00 15.00 C ATOM 199 NE ARG A 21 8.844 7.790 -4.610 1.00 15.00 N ATOM 200 CZ ARG A 21 9.549 8.913 -4.528 1.00 15.00 C ATOM 201 NH1 ARG A 21 10.249 9.348 -5.570 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 9.568 9.591 -3.391 1.00 15.00 N ATOM 0 H ARG A 21 8.460 4.667 -3.151 1.00 15.00 H new ATOM 0 HA ARG A 21 10.041 2.920 -4.778 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.452 5.869 -4.153 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.868 5.017 -5.627 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.591 4.877 -6.327 1.00 15.00 H new ATOM 0 HG3 ARG A 21 7.984 5.265 -4.730 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.601 7.172 -6.466 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.852 7.177 -6.354 1.00 15.00 H new ATOM 0 HE ARG A 21 8.322 7.495 -3.785 1.00 15.00 H new ATOM 0 HH11 ARG A 21 10.248 8.819 -6.442 1.00 15.00 H new ATOM 0 HH12 ARG A 21 10.787 10.211 -5.498 1.00 15.00 H new ATOM 0 HH21 ARG A 21 9.044 9.250 -2.585 1.00 15.00 H new ATOM 0 HH22 ARG A 21 10.107 10.454 -3.321 1.00 15.00 H new ATOM 216 N SER A 22 11.153 3.680 -1.934 1.00 15.00 N ATOM 217 CA SER A 22 12.243 3.623 -0.986 1.00 15.00 C ATOM 218 C SER A 22 12.789 2.203 -0.830 1.00 15.00 C ATOM 219 O SER A 22 13.761 1.823 -1.484 1.00 15.00 O ATOM 220 CB SER A 22 11.741 4.159 0.352 1.00 15.00 C ATOM 221 OG SER A 22 10.432 3.672 0.626 1.00 15.00 O ATOM 0 H SER A 22 10.235 3.794 -1.503 1.00 15.00 H new ATOM 0 HA SER A 22 13.068 4.234 -1.353 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.421 3.858 1.149 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.733 5.249 0.334 1.00 15.00 H new ATOM 0 HG SER A 22 10.360 3.444 1.576 1.00 15.00 H new ATOM 227 N SER A 23 12.128 1.415 0.001 1.00 15.00 N ATOM 228 CA SER A 23 12.627 0.101 0.380 1.00 15.00 C ATOM 229 C SER A 23 12.148 -1.014 -0.554 1.00 15.00 C ATOM 230 O SER A 23 12.626 -2.144 -0.467 1.00 15.00 O ATOM 231 CB SER A 23 12.227 -0.198 1.824 1.00 15.00 C ATOM 232 OG SER A 23 12.773 0.770 2.704 1.00 15.00 O ATOM 0 H SER A 23 11.237 1.664 0.430 1.00 15.00 H new ATOM 0 HA SER A 23 13.713 0.126 0.291 1.00 15.00 H new ATOM 0 HB2 SER A 23 11.141 -0.205 1.912 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.576 -1.191 2.106 1.00 15.00 H new ATOM 0 HG SER A 23 12.505 0.564 3.624 1.00 15.00 H new ATOM 238 N GLY A 24 11.209 -0.704 -1.441 1.00 15.00 N ATOM 239 CA GLY A 24 10.647 -1.733 -2.306 1.00 15.00 C ATOM 240 C GLY A 24 9.482 -2.426 -1.638 1.00 15.00 C ATOM 241 O GLY A 24 9.482 -3.639 -1.442 1.00 15.00 O ATOM 0 H GLY A 24 10.827 0.232 -1.579 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.319 -1.285 -3.244 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.416 -2.464 -2.554 1.00 15.00 H new ATOM 245 N ARG A 25 8.487 -1.631 -1.297 1.00 15.00 N ATOM 246 CA ARG A 25 7.370 -2.060 -0.459 1.00 15.00 C ATOM 247 C ARG A 25 6.108 -1.386 -0.977 1.00 15.00 C ATOM 248 O ARG A 25 6.231 -0.304 -1.540 1.00 15.00 O ATOM 249 CB ARG A 25 7.629 -1.615 0.981 1.00 15.00 C ATOM 250 CG ARG A 25 8.951 -2.073 1.578 1.00 15.00 C ATOM 251 CD ARG A 25 8.898 -2.060 3.099 1.00 15.00 C ATOM 252 NE ARG A 25 10.217 -2.215 3.715 1.00 15.00 N ATOM 253 CZ ARG A 25 10.903 -3.359 3.766 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.430 -4.457 3.188 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 12.067 -3.394 4.397 1.00 15.00 N ATOM 0 H ARG A 25 8.425 -0.657 -1.594 1.00 15.00 H new ATOM 0 HA ARG A 25 7.260 -3.144 -0.488 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.590 -0.526 1.019 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.819 -1.985 1.609 1.00 15.00 H new ATOM 0 HG2 ARG A 25 9.183 -3.079 1.228 1.00 15.00 H new ATOM 0 HG3 ARG A 25 9.754 -1.422 1.233 1.00 15.00 H new ATOM 0 HD2 ARG A 25 8.454 -1.123 3.434 1.00 15.00 H new ATOM 0 HD3 ARG A 25 8.245 -2.863 3.442 1.00 15.00 H new ATOM 0 HE ARG A 25 10.643 -1.389 4.136 1.00 15.00 H new ATOM 0 HH11 ARG A 25 9.535 -4.431 2.699 1.00 15.00 H new ATOM 0 HH12 ARG A 25 10.962 -5.326 3.233 1.00 15.00 H new ATOM 0 HH21 ARG A 25 12.433 -2.551 4.839 1.00 15.00 H new ATOM 0 HH22 ARG A 25 12.597 -4.264 4.441 1.00 15.00 H new ATOM 269 N VAL A 26 4.895 -1.951 -0.856 1.00 15.00 N ATOM 270 CA VAL A 26 3.788 -1.204 -1.366 1.00 15.00 C ATOM 271 C VAL A 26 3.152 -0.469 -0.215 1.00 15.00 C ATOM 272 O VAL A 26 2.791 -1.077 0.816 1.00 15.00 O ATOM 273 CB VAL A 26 2.753 -2.084 -2.100 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.580 -1.244 -2.585 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.409 -2.798 -3.271 1.00 15.00 C ATOM 0 H VAL A 26 4.685 -2.857 -0.438 1.00 15.00 H new ATOM 0 HA VAL A 26 4.157 -0.503 -2.115 1.00 15.00 H new ATOM 0 HB VAL A 26 2.375 -2.829 -1.399 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.863 -1.883 -3.099 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.096 -0.768 -1.732 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.940 -0.478 -3.271 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.670 -3.416 -3.781 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.810 -2.062 -3.968 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.219 -3.429 -2.905 1.00 15.00 H new ATOM 285 N TYR A 27 3.028 0.840 -0.350 1.00 15.00 N ATOM 286 CA TYR A 27 2.298 1.539 0.645 1.00 15.00 C ATOM 287 C TYR A 27 0.901 1.475 0.078 1.00 15.00 C ATOM 288 O TYR A 27 0.615 1.948 -1.048 1.00 15.00 O ATOM 289 CB TYR A 27 2.794 2.989 0.914 1.00 15.00 C ATOM 290 CG TYR A 27 2.113 4.020 0.068 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.772 4.335 0.292 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.764 4.598 -1.000 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.096 5.172 -0.544 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.103 5.459 -1.822 1.00 15.00 C ATOM 295 CZ TYR A 27 0.757 5.729 -1.601 1.00 15.00 C ATOM 296 OH TYR A 27 0.076 6.553 -2.461 1.00 15.00 O ATOM 0 H TYR A 27 3.411 1.403 -1.109 1.00 15.00 H new ATOM 0 HA TYR A 27 2.399 1.103 1.639 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.635 3.230 1.965 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.868 3.036 0.736 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.261 3.908 1.143 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.803 4.367 -1.186 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.948 5.392 -0.373 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.622 5.931 -2.643 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.708 6.925 -2.006 1.00 15.00 H new ATOM 306 N TYR A 28 0.063 0.763 0.752 1.00 15.00 N ATOM 307 CA TYR A 28 -1.194 0.481 0.176 1.00 15.00 C ATOM 308 C TYR A 28 -2.209 0.816 1.251 1.00 15.00 C ATOM 309 O TYR A 28 -2.281 0.168 2.290 1.00 15.00 O ATOM 310 CB TYR A 28 -1.190 -0.987 -0.267 1.00 15.00 C ATOM 311 CG TYR A 28 -2.031 -1.271 -1.487 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.929 -0.339 -1.972 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.856 -2.449 -2.207 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.643 -0.574 -3.122 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.559 -2.686 -3.368 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.455 -1.747 -3.819 1.00 15.00 C ATOM 317 OH TYR A 28 -4.164 -1.975 -4.976 1.00 15.00 O ATOM 0 H TYR A 28 0.225 0.376 1.682 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.435 1.059 -0.716 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.163 -1.290 -0.470 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.547 -1.604 0.558 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.072 0.589 -1.438 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.157 -3.190 -1.849 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.351 0.160 -3.479 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.407 -3.602 -3.919 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.915 -2.848 -5.346 1.00 15.00 H new ATOM 327 N PHE A 29 -2.889 1.913 1.051 1.00 15.00 N ATOM 328 CA PHE A 29 -3.636 2.553 2.114 1.00 15.00 C ATOM 329 C PHE A 29 -5.119 2.228 2.061 1.00 15.00 C ATOM 330 O PHE A 29 -5.795 2.468 1.068 1.00 15.00 O ATOM 331 CB PHE A 29 -3.336 4.052 2.048 1.00 15.00 C ATOM 332 CG PHE A 29 -4.419 4.981 2.501 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.563 5.389 3.814 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.265 5.491 1.554 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.555 6.295 4.151 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.242 6.393 1.866 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.391 6.800 3.165 1.00 15.00 C ATOM 0 H PHE A 29 -2.944 2.391 0.152 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.320 2.167 3.083 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.448 4.247 2.650 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.084 4.302 1.018 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.903 5.002 4.576 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.157 5.170 0.528 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -5.678 6.607 5.178 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -6.891 6.782 1.095 1.00 15.00 H new ATOM 0 HZ PHE A 29 -7.159 7.514 3.422 1.00 15.00 H new ATOM 347 N ASN A 30 -5.609 1.680 3.157 1.00 15.00 N ATOM 348 CA ASN A 30 -7.002 1.318 3.281 1.00 15.00 C ATOM 349 C ASN A 30 -7.795 2.489 3.841 1.00 15.00 C ATOM 350 O ASN A 30 -7.706 2.812 5.023 1.00 15.00 O ATOM 351 CB ASN A 30 -7.164 0.058 4.148 1.00 15.00 C ATOM 352 CG ASN A 30 -6.360 0.108 5.440 1.00 15.00 C ATOM 353 OD1 ASN A 30 -5.168 -0.195 5.451 1.00 15.00 O ATOM 354 ND2 ASN A 30 -7.007 0.456 6.541 1.00 15.00 N ATOM 0 H ASN A 30 -5.050 1.475 3.985 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.396 1.083 2.292 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.219 -0.075 4.389 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.857 -0.814 3.571 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -6.517 0.479 7.435 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -7.996 0.701 6.495 1.00 15.00 H new ATOM 361 N HIS A 31 -8.551 3.145 2.968 1.00 15.00 N ATOM 362 CA HIS A 31 -9.283 4.361 3.336 1.00 15.00 C ATOM 363 C HIS A 31 -10.590 4.050 4.061 1.00 15.00 C ATOM 364 O HIS A 31 -11.443 4.921 4.217 1.00 15.00 O ATOM 365 CB HIS A 31 -9.548 5.246 2.103 1.00 15.00 C ATOM 366 CG HIS A 31 -10.184 4.554 0.931 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.633 4.573 -0.329 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.336 3.852 0.821 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.414 3.912 -1.159 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.458 3.463 -0.490 1.00 15.00 N ATOM 0 H HIS A 31 -8.676 2.858 1.997 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.647 4.912 4.029 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.189 6.075 2.404 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.601 5.677 1.777 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.032 3.637 1.619 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.230 3.763 -2.213 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.227 2.918 -0.881 1.00 15.00 H new ATOM 379 N ILE A 32 -10.736 2.818 4.521 1.00 15.00 N ATOM 380 CA ILE A 32 -11.883 2.457 5.337 1.00 15.00 C ATOM 381 C ILE A 32 -11.620 2.859 6.787 1.00 15.00 C ATOM 382 O ILE A 32 -12.313 3.710 7.340 1.00 15.00 O ATOM 383 CB ILE A 32 -12.193 0.946 5.255 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.309 0.495 3.794 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.474 0.628 6.013 1.00 15.00 C ATOM 386 CD1 ILE A 32 -13.412 1.187 3.017 1.00 15.00 C ATOM 0 H ILE A 32 -10.080 2.057 4.345 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.753 2.991 4.954 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.370 0.400 5.716 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -11.358 0.676 3.293 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.483 -0.581 3.770 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.680 -0.440 5.947 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.357 0.911 7.059 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.303 1.185 5.577 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -13.427 0.812 1.994 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -14.373 0.986 3.491 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.231 2.262 3.007 1.00 15.00 H new ATOM 398 N THR A 33 -10.599 2.255 7.391 1.00 15.00 N ATOM 399 CA THR A 33 -10.170 2.627 8.736 1.00 15.00 C ATOM 400 C THR A 33 -9.113 3.740 8.674 1.00 15.00 C ATOM 401 O THR A 33 -8.780 4.362 9.686 1.00 15.00 O ATOM 402 CB THR A 33 -9.585 1.406 9.480 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.449 0.273 9.316 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.412 1.692 10.966 1.00 15.00 C ATOM 0 H THR A 33 -10.053 1.504 6.969 1.00 15.00 H new ATOM 0 HA THR A 33 -11.043 2.989 9.278 1.00 15.00 H new ATOM 0 HB THR A 33 -8.606 1.194 9.051 1.00 15.00 H new ATOM 0 HG1 THR A 33 -10.071 -0.498 9.789 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.999 0.813 11.460 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.734 2.535 11.098 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.380 1.933 11.405 1.00 15.00 H new ATOM 412 N ASN A 34 -8.610 3.981 7.460 1.00 15.00 N ATOM 413 CA ASN A 34 -7.556 4.968 7.200 1.00 15.00 C ATOM 414 C ASN A 34 -6.228 4.517 7.805 1.00 15.00 C ATOM 415 O ASN A 34 -5.897 4.846 8.946 1.00 15.00 O ATOM 416 CB ASN A 34 -7.952 6.369 7.705 1.00 15.00 C ATOM 417 CG ASN A 34 -6.976 7.463 7.287 1.00 15.00 C ATOM 418 OD1 ASN A 34 -5.770 7.246 7.178 1.00 15.00 O ATOM 419 ND2 ASN A 34 -7.496 8.653 7.044 1.00 15.00 N ATOM 0 H ASN A 34 -8.925 3.493 6.622 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.429 5.039 6.120 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.945 6.615 7.329 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.019 6.349 8.793 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -6.893 9.424 6.757 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -8.500 8.801 7.143 1.00 15.00 H new ATOM 426 N ALA A 35 -5.510 3.692 7.051 1.00 15.00 N ATOM 427 CA ALA A 35 -4.178 3.239 7.434 1.00 15.00 C ATOM 428 C ALA A 35 -3.343 2.965 6.187 1.00 15.00 C ATOM 429 O ALA A 35 -3.875 2.535 5.172 1.00 15.00 O ATOM 430 CB ALA A 35 -4.267 1.994 8.306 1.00 15.00 C ATOM 0 H ALA A 35 -5.834 3.319 6.159 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.693 4.024 8.014 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.263 1.671 8.582 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -4.836 2.221 9.208 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.766 1.198 7.753 1.00 15.00 H new ATOM 436 N SER A 36 -2.046 3.219 6.255 1.00 15.00 N ATOM 437 CA SER A 36 -1.160 2.962 5.124 1.00 15.00 C ATOM 438 C SER A 36 -0.254 1.772 5.421 1.00 15.00 C ATOM 439 O SER A 36 0.528 1.811 6.370 1.00 15.00 O ATOM 440 CB SER A 36 -0.314 4.202 4.834 1.00 15.00 C ATOM 441 OG SER A 36 -1.132 5.349 4.666 1.00 15.00 O ATOM 0 H SER A 36 -1.581 3.602 7.078 1.00 15.00 H new ATOM 0 HA SER A 36 -1.767 2.730 4.249 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.387 4.368 5.652 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.279 4.039 3.934 1.00 15.00 H new ATOM 0 HG SER A 36 -0.568 6.129 4.483 1.00 15.00 H new ATOM 447 N GLN A 37 -0.363 0.713 4.625 1.00 15.00 N ATOM 448 CA GLN A 37 0.453 -0.473 4.848 1.00 15.00 C ATOM 449 C GLN A 37 1.762 -0.388 4.057 1.00 15.00 C ATOM 450 O GLN A 37 1.790 0.125 2.955 1.00 15.00 O ATOM 451 CB GLN A 37 -0.322 -1.755 4.487 1.00 15.00 C ATOM 452 CG GLN A 37 -0.484 -2.019 3.005 1.00 15.00 C ATOM 453 CD GLN A 37 -0.762 -3.479 2.734 1.00 15.00 C ATOM 454 OE1 GLN A 37 -1.388 -4.163 3.544 1.00 15.00 O ATOM 455 NE2 GLN A 37 -0.279 -3.980 1.612 1.00 15.00 N ATOM 0 H GLN A 37 -1.000 0.652 3.830 1.00 15.00 H new ATOM 0 HA GLN A 37 0.698 -0.517 5.909 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.188 -2.607 4.937 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.312 -1.701 4.940 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.300 -1.412 2.613 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.421 -1.715 2.478 1.00 15.00 H new ATOM 0 HE21 GLN A 37 0.235 -3.381 0.966 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -0.420 -4.966 1.392 1.00 15.00 H new ATOM 464 N TRP A 38 2.819 -0.893 4.668 1.00 15.00 N ATOM 465 CA TRP A 38 4.171 -1.019 4.091 1.00 15.00 C ATOM 466 C TRP A 38 4.319 -2.120 3.030 1.00 15.00 C ATOM 467 O TRP A 38 5.354 -2.259 2.403 1.00 15.00 O ATOM 468 CB TRP A 38 5.211 -1.208 5.182 1.00 15.00 C ATOM 469 CG TRP A 38 5.807 0.069 5.690 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.684 0.646 6.920 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.651 0.925 4.939 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.482 1.763 6.992 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.072 1.951 5.775 1.00 15.00 C ATOM 474 CE3 TRP A 38 7.106 0.901 3.632 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.941 2.929 5.327 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.932 1.860 3.186 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.353 2.856 4.022 1.00 15.00 C ATOM 0 H TRP A 38 2.770 -1.246 5.624 1.00 15.00 H new ATOM 0 HA TRP A 38 4.340 -0.077 3.569 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.753 -1.739 6.016 1.00 15.00 H new ATOM 0 HB3 TRP A 38 6.011 -1.842 4.800 1.00 15.00 H new ATOM 0 HD1 TRP A 38 5.054 0.280 7.717 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.611 2.352 7.815 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.795 0.107 2.969 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.282 3.719 5.980 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.266 1.845 2.159 1.00 15.00 H new ATOM 0 HH2 TRP A 38 9.030 3.607 3.643 1.00 15.00 H new ATOM 488 N GLU A 39 3.306 -2.914 2.885 1.00 15.00 N ATOM 489 CA GLU A 39 3.410 -4.297 2.431 1.00 15.00 C ATOM 490 C GLU A 39 2.823 -4.469 1.039 1.00 15.00 C ATOM 491 O GLU A 39 2.340 -3.516 0.459 1.00 15.00 O ATOM 492 CB GLU A 39 2.823 -5.291 3.435 1.00 15.00 C ATOM 493 CG GLU A 39 1.725 -4.731 4.312 1.00 15.00 C ATOM 494 CD GLU A 39 1.290 -5.717 5.371 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.599 -6.702 5.028 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 1.652 -5.527 6.549 1.00 15.00 O ATOM 0 H GLU A 39 2.347 -2.625 3.081 1.00 15.00 H new ATOM 0 HA GLU A 39 4.473 -4.531 2.365 1.00 15.00 H new ATOM 0 HB2 GLU A 39 2.431 -6.149 2.889 1.00 15.00 H new ATOM 0 HB3 GLU A 39 3.626 -5.659 4.073 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.074 -3.816 4.790 1.00 15.00 H new ATOM 0 HG3 GLU A 39 0.869 -4.461 3.694 1.00 15.00 H new ATOM 503 N ARG A 40 3.157 -5.550 0.377 1.00 15.00 N ATOM 504 CA ARG A 40 2.460 -5.897 -0.857 1.00 15.00 C ATOM 505 C ARG A 40 1.642 -7.174 -0.665 1.00 15.00 C ATOM 506 O ARG A 40 2.187 -8.236 -0.361 1.00 15.00 O ATOM 507 CB ARG A 40 3.492 -6.061 -1.972 1.00 15.00 C ATOM 508 CG ARG A 40 2.930 -6.296 -3.359 1.00 15.00 C ATOM 509 CD ARG A 40 4.072 -6.524 -4.335 1.00 15.00 C ATOM 510 NE ARG A 40 3.646 -6.532 -5.731 1.00 15.00 N ATOM 511 CZ ARG A 40 4.495 -6.681 -6.748 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.782 -6.903 -6.514 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 4.061 -6.621 -7.999 1.00 15.00 N ATOM 0 H ARG A 40 3.892 -6.200 0.657 1.00 15.00 H new ATOM 0 HA ARG A 40 1.764 -5.103 -1.129 1.00 15.00 H new ATOM 0 HB2 ARG A 40 4.115 -5.167 -1.999 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.144 -6.897 -1.718 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.265 -7.160 -3.352 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.335 -5.438 -3.672 1.00 15.00 H new ATOM 0 HD2 ARG A 40 4.821 -5.744 -4.195 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.554 -7.474 -4.104 1.00 15.00 H new ATOM 0 HE ARG A 40 2.654 -6.418 -5.938 1.00 15.00 H new ATOM 0 HH11 ARG A 40 6.123 -6.960 -5.555 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.430 -7.017 -7.294 1.00 15.00 H new ATOM 0 HH21 ARG A 40 3.072 -6.460 -8.188 1.00 15.00 H new ATOM 0 HH22 ARG A 40 4.716 -6.736 -8.772 1.00 15.00 H new ATOM 527 N PRO A 41 0.313 -7.072 -0.850 1.00 15.00 N ATOM 528 CA PRO A 41 -0.628 -8.179 -0.610 1.00 15.00 C ATOM 529 C PRO A 41 -0.579 -9.255 -1.697 1.00 15.00 C ATOM 530 O PRO A 41 -1.182 -10.318 -1.559 1.00 15.00 O ATOM 531 CB PRO A 41 -1.988 -7.474 -0.623 1.00 15.00 C ATOM 532 CG PRO A 41 -1.790 -6.338 -1.560 1.00 15.00 C ATOM 533 CD PRO A 41 -0.391 -5.853 -1.303 1.00 15.00 C ATOM 0 HA PRO A 41 -0.401 -8.712 0.313 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.781 -8.140 -0.964 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.269 -7.128 0.372 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.912 -6.656 -2.595 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.520 -5.548 -1.381 1.00 15.00 H new ATOM 0 HD2 PRO A 41 0.062 -5.437 -2.203 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.369 -5.070 -0.545 1.00 15.00 H new ATOM 607 N PRO B 177 -2.565 9.996 0.779 1.00 15.00 N ATOM 608 CA PRO B 177 -1.764 8.864 1.216 1.00 15.00 C ATOM 609 C PRO B 177 -0.731 8.463 0.189 1.00 15.00 C ATOM 610 O PRO B 177 -1.110 7.899 -0.819 1.00 15.00 O ATOM 611 CB PRO B 177 -2.759 7.703 1.312 1.00 15.00 C ATOM 612 CG PRO B 177 -4.033 8.160 0.681 1.00 15.00 C ATOM 613 CD PRO B 177 -3.841 9.557 0.169 1.00 15.00 C ATOM 0 HA PRO B 177 -1.243 9.111 2.141 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.372 6.821 0.802 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.924 7.423 2.352 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.311 7.493 -0.135 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.846 8.132 1.407 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.790 9.579 -0.920 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.666 10.206 0.462 1.00 15.00 H new ATOM 621 N GLU B 178 0.537 8.849 0.374 1.00 15.00 N ATOM 622 CA GLU B 178 1.647 8.178 -0.318 1.00 15.00 C ATOM 623 C GLU B 178 2.929 8.230 0.501 1.00 15.00 C ATOM 624 O GLU B 178 3.068 9.092 1.366 1.00 15.00 O ATOM 625 CB GLU B 178 1.918 8.690 -1.767 1.00 15.00 C ATOM 626 CG GLU B 178 0.912 9.682 -2.341 1.00 15.00 C ATOM 627 CD GLU B 178 0.940 11.041 -1.666 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.045 11.573 -1.435 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 -0.147 11.584 -1.366 1.00 15.00 O ATOM 0 H GLU B 178 0.819 9.612 0.989 1.00 15.00 H new ATOM 0 HA GLU B 178 1.318 7.144 -0.419 1.00 15.00 H new ATOM 0 HB2 GLU B 178 2.903 9.156 -1.785 1.00 15.00 H new ATOM 0 HB3 GLU B 178 1.961 7.826 -2.431 1.00 15.00 H new ATOM 0 HG2 GLU B 178 1.109 9.811 -3.405 1.00 15.00 H new ATOM 0 HG3 GLU B 178 -0.090 9.262 -2.251 1.00 15.00 H new ATOM 653 N PRO B 180 5.513 6.079 2.655 1.00 15.00 N ATOM 654 CA PRO B 180 5.619 5.798 4.103 1.00 15.00 C ATOM 655 C PRO B 180 7.049 5.877 4.720 1.00 15.00 C ATOM 656 O PRO B 180 7.149 5.782 5.945 1.00 15.00 O ATOM 657 CB PRO B 180 5.227 4.309 4.219 1.00 15.00 C ATOM 658 CG PRO B 180 5.325 3.734 2.846 1.00 15.00 C ATOM 659 CD PRO B 180 5.616 4.850 1.876 1.00 15.00 C ATOM 0 HA PRO B 180 5.013 6.539 4.624 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.892 3.786 4.906 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.216 4.204 4.612 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.114 2.983 2.806 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.394 3.233 2.578 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.610 4.743 1.441 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.905 4.848 1.050 1.00 15.00 H new ATOM 667 N PRO B 181 8.175 6.033 3.938 1.00 15.00 N ATOM 668 CA PRO B 181 9.481 5.455 4.326 1.00 15.00 C ATOM 669 C PRO B 181 9.980 5.741 5.765 1.00 15.00 C ATOM 670 O PRO B 181 10.666 4.887 6.332 1.00 15.00 O ATOM 671 CB PRO B 181 10.473 6.019 3.310 1.00 15.00 C ATOM 672 CG PRO B 181 9.645 6.400 2.144 1.00 15.00 C ATOM 673 CD PRO B 181 8.325 6.834 2.706 1.00 15.00 C ATOM 0 HA PRO B 181 9.379 4.370 4.324 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.007 6.879 3.714 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.224 5.278 3.037 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.113 7.206 1.578 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.522 5.560 1.460 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.316 7.902 2.922 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.512 6.643 2.006 1.00 15.00 H new