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 Set 1.1: A 17 LYS NZ :NH3+ -154:sc= -0.214 (180deg=-0.892) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 92:sc= -0.521 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 138:sc= 0.181 USER MOD Single : A 27 TYR OH : rot 31:sc= -1.57! USER MOD Single : A 30 ASN : amide:sc= -3.3! C(o=-3.3!,f=-6.2!) USER MOD Single : A 31 HIS : no HD1:sc= -0.403 K(o=-0.4,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.0481 X(o=0.048,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.135 USER MOD Single : A 37 GLN : amide:sc= -8.02! C(o=-8!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.641 -1.877 -0.485 1.00 15.00 N ATOM 73 CA GLY A 14 -10.275 -0.771 0.375 1.00 15.00 C ATOM 74 C GLY A 14 -8.831 -0.359 0.167 1.00 15.00 C ATOM 75 O GLY A 14 -8.277 0.401 0.948 1.00 15.00 O ATOM 0 HA2 GLY A 14 -10.929 0.078 0.176 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.427 -1.053 1.417 1.00 15.00 H new ATOM 79 N TRP A 15 -8.253 -0.838 -0.923 1.00 15.00 N ATOM 80 CA TRP A 15 -6.846 -0.625 -1.248 1.00 15.00 C ATOM 81 C TRP A 15 -6.560 0.641 -2.076 1.00 15.00 C ATOM 82 O TRP A 15 -7.235 0.927 -3.063 1.00 15.00 O ATOM 83 CB TRP A 15 -6.321 -1.832 -2.025 1.00 15.00 C ATOM 84 CG TRP A 15 -5.704 -2.960 -1.226 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.540 -4.252 -1.642 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.082 -2.882 0.068 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.786 -4.956 -0.731 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.508 -4.146 0.337 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.941 -1.872 1.016 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.785 -4.401 1.509 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.253 -2.139 2.176 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.676 -3.385 2.406 1.00 15.00 C ATOM 0 H TRP A 15 -8.752 -1.393 -1.618 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.341 -0.493 -0.291 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.146 -2.243 -2.606 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.576 -1.476 -2.737 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.945 -4.662 -2.556 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.483 -5.925 -0.835 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.365 -0.894 0.843 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.333 -5.364 1.693 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.158 -1.366 2.924 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.127 -3.549 3.322 1.00 15.00 H new ATOM 103 N GLU A 16 -5.528 1.376 -1.646 1.00 15.00 N ATOM 104 CA GLU A 16 -4.895 2.444 -2.434 1.00 15.00 C ATOM 105 C GLU A 16 -3.462 2.003 -2.775 1.00 15.00 C ATOM 106 O GLU A 16 -2.625 1.861 -1.879 1.00 15.00 O ATOM 107 CB GLU A 16 -4.894 3.774 -1.643 1.00 15.00 C ATOM 108 CG GLU A 16 -4.036 4.890 -2.229 1.00 15.00 C ATOM 109 CD GLU A 16 -4.411 5.243 -3.658 1.00 15.00 C ATOM 110 OE1 GLU A 16 -3.953 4.558 -4.593 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -5.176 6.207 -3.853 1.00 15.00 O ATOM 0 H GLU A 16 -5.102 1.245 -0.729 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.455 2.615 -3.354 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.921 4.132 -1.568 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.551 3.572 -0.628 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.131 5.779 -1.605 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -2.989 4.589 -2.198 1.00 15.00 H new ATOM 118 N LYS A 17 -3.198 1.768 -4.059 1.00 15.00 N ATOM 119 CA LYS A 17 -1.974 1.087 -4.499 1.00 15.00 C ATOM 120 C LYS A 17 -0.880 2.052 -4.953 1.00 15.00 C ATOM 121 O LYS A 17 -0.982 2.645 -6.029 1.00 15.00 O ATOM 122 CB LYS A 17 -2.306 0.133 -5.656 1.00 15.00 C ATOM 123 CG LYS A 17 -1.117 -0.660 -6.187 1.00 15.00 C ATOM 124 CD LYS A 17 -0.510 -1.556 -5.121 1.00 15.00 C ATOM 125 CE LYS A 17 0.325 -2.665 -5.736 1.00 15.00 C ATOM 126 NZ LYS A 17 -0.493 -3.532 -6.628 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.819 2.040 -4.821 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.591 0.542 -3.636 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.073 -0.567 -5.324 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.735 0.711 -6.474 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.436 -1.268 -7.034 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.358 0.029 -6.557 1.00 15.00 H new ATOM 0 HD2 LYS A 17 0.111 -0.959 -4.453 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.304 -1.991 -4.514 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.148 -2.230 -6.304 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.768 -3.270 -4.945 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 -0.066 -4.479 -6.679 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -1.458 -3.607 -6.249 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -0.527 -3.116 -7.581 1.00 15.00 H new ATOM 140 N ARG A 18 0.156 2.228 -4.135 1.00 15.00 N ATOM 141 CA ARG A 18 1.355 2.934 -4.585 1.00 15.00 C ATOM 142 C ARG A 18 2.555 2.370 -3.815 1.00 15.00 C ATOM 143 O ARG A 18 2.471 2.077 -2.621 1.00 15.00 O ATOM 144 CB ARG A 18 1.116 4.458 -4.439 1.00 15.00 C ATOM 145 CG ARG A 18 2.291 5.435 -4.627 1.00 15.00 C ATOM 146 CD ARG A 18 3.195 5.119 -5.805 1.00 15.00 C ATOM 147 NE ARG A 18 4.173 6.191 -6.014 1.00 15.00 N ATOM 148 CZ ARG A 18 4.963 6.304 -7.080 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.920 5.401 -8.050 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.796 7.330 -7.180 1.00 15.00 N ATOM 0 H ARG A 18 0.191 1.897 -3.171 1.00 15.00 H new ATOM 0 HA ARG A 18 1.579 2.779 -5.640 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.343 4.737 -5.155 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.706 4.630 -3.444 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.892 6.442 -4.752 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.891 5.440 -3.717 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.714 4.177 -5.628 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.594 4.988 -6.705 1.00 15.00 H new ATOM 0 HE ARG A 18 4.254 6.904 -5.289 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.278 4.611 -7.984 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.529 5.496 -8.863 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.831 8.032 -6.441 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.402 7.418 -7.996 1.00 15.00 H new ATOM 164 N MET A 19 3.664 2.182 -4.499 1.00 15.00 N ATOM 165 CA MET A 19 4.778 1.443 -3.929 1.00 15.00 C ATOM 166 C MET A 19 5.708 2.378 -3.185 1.00 15.00 C ATOM 167 O MET A 19 5.911 3.515 -3.605 1.00 15.00 O ATOM 168 CB MET A 19 5.559 0.734 -5.040 1.00 15.00 C ATOM 169 CG MET A 19 4.725 -0.232 -5.863 1.00 15.00 C ATOM 170 SD MET A 19 5.664 -0.979 -7.211 1.00 15.00 S ATOM 171 CE MET A 19 4.410 -2.018 -7.962 1.00 15.00 C ATOM 0 H MET A 19 3.821 2.527 -5.446 1.00 15.00 H new ATOM 0 HA MET A 19 4.380 0.705 -3.232 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.988 1.484 -5.704 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.392 0.190 -4.594 1.00 15.00 H new ATOM 0 HG2 MET A 19 4.339 -1.018 -5.214 1.00 15.00 H new ATOM 0 HG3 MET A 19 3.863 0.295 -6.273 1.00 15.00 H new ATOM 0 HE1 MET A 19 4.838 -2.547 -8.813 1.00 15.00 H new ATOM 0 HE2 MET A 19 4.049 -2.740 -7.230 1.00 15.00 H new ATOM 0 HE3 MET A 19 3.579 -1.399 -8.300 1.00 15.00 H new ATOM 181 N SER A 20 6.290 1.886 -2.098 1.00 15.00 N ATOM 182 CA SER A 20 7.253 2.664 -1.349 1.00 15.00 C ATOM 183 C SER A 20 8.627 2.391 -1.917 1.00 15.00 C ATOM 184 O SER A 20 9.208 1.317 -1.711 1.00 15.00 O ATOM 185 CB SER A 20 7.204 2.310 0.127 1.00 15.00 C ATOM 186 OG SER A 20 5.862 2.179 0.550 1.00 15.00 O ATOM 0 H SER A 20 6.109 0.955 -1.722 1.00 15.00 H new ATOM 0 HA SER A 20 7.018 3.725 -1.437 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.742 1.379 0.304 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.704 3.083 0.711 1.00 15.00 H new ATOM 0 HG SER A 20 5.583 1.243 0.467 1.00 15.00 H new ATOM 192 N ARG A 21 9.111 3.372 -2.648 1.00 15.00 N ATOM 193 CA ARG A 21 10.244 3.206 -3.534 1.00 15.00 C ATOM 194 C ARG A 21 11.559 3.253 -2.778 1.00 15.00 C ATOM 195 O ARG A 21 12.599 2.836 -3.290 1.00 15.00 O ATOM 196 CB ARG A 21 10.199 4.304 -4.591 1.00 15.00 C ATOM 197 CG ARG A 21 8.834 4.431 -5.247 1.00 15.00 C ATOM 198 CD ARG A 21 8.770 5.626 -6.174 1.00 15.00 C ATOM 199 NE ARG A 21 9.021 6.883 -5.474 1.00 15.00 N ATOM 200 CZ ARG A 21 9.402 8.000 -6.085 1.00 15.00 C ATOM 201 NH1 ARG A 21 9.568 8.013 -7.405 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 9.627 9.101 -5.380 1.00 15.00 N ATOM 0 H ARG A 21 8.726 4.316 -2.644 1.00 15.00 H new ATOM 0 HA ARG A 21 10.182 2.226 -4.006 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.467 5.256 -4.132 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.947 4.097 -5.356 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.613 3.523 -5.808 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.067 4.525 -4.478 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.503 5.504 -6.972 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.788 5.665 -6.646 1.00 15.00 H new ATOM 0 HE ARG A 21 8.897 6.905 -4.462 1.00 15.00 H new ATOM 0 HH11 ARG A 21 9.403 7.166 -7.948 1.00 15.00 H new ATOM 0 HH12 ARG A 21 9.860 8.870 -7.874 1.00 15.00 H new ATOM 0 HH21 ARG A 21 9.508 9.091 -4.367 1.00 15.00 H new ATOM 0 HH22 ARG A 21 9.919 9.957 -5.851 1.00 15.00 H new ATOM 216 N SER A 22 11.519 3.790 -1.574 1.00 15.00 N ATOM 217 CA SER A 22 12.701 3.832 -0.740 1.00 15.00 C ATOM 218 C SER A 22 12.985 2.462 -0.125 1.00 15.00 C ATOM 219 O SER A 22 14.102 1.956 -0.211 1.00 15.00 O ATOM 220 CB SER A 22 12.534 4.884 0.356 1.00 15.00 C ATOM 221 OG SER A 22 12.179 6.141 -0.197 1.00 15.00 O ATOM 0 H SER A 22 10.685 4.201 -1.154 1.00 15.00 H new ATOM 0 HA SER A 22 13.552 4.105 -1.364 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.767 4.562 1.060 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.463 4.979 0.918 1.00 15.00 H new ATOM 0 HG SER A 22 12.076 6.798 0.523 1.00 15.00 H new ATOM 227 N SER A 23 11.969 1.867 0.495 1.00 15.00 N ATOM 228 CA SER A 23 12.151 0.614 1.217 1.00 15.00 C ATOM 229 C SER A 23 11.924 -0.613 0.333 1.00 15.00 C ATOM 230 O SER A 23 12.445 -1.690 0.618 1.00 15.00 O ATOM 231 CB SER A 23 11.209 0.559 2.413 1.00 15.00 C ATOM 232 OG SER A 23 11.296 1.735 3.199 1.00 15.00 O ATOM 0 H SER A 23 11.016 2.231 0.511 1.00 15.00 H new ATOM 0 HA SER A 23 13.188 0.589 1.552 1.00 15.00 H new ATOM 0 HB2 SER A 23 10.185 0.428 2.064 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.450 -0.309 3.027 1.00 15.00 H new ATOM 0 HG SER A 23 10.397 2.015 3.469 1.00 15.00 H new ATOM 238 N GLY A 24 11.124 -0.462 -0.716 1.00 15.00 N ATOM 239 CA GLY A 24 10.780 -1.601 -1.552 1.00 15.00 C ATOM 240 C GLY A 24 9.699 -2.462 -0.914 1.00 15.00 C ATOM 241 O GLY A 24 9.806 -3.687 -0.872 1.00 15.00 O ATOM 0 H GLY A 24 10.708 0.424 -1.003 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.437 -1.248 -2.525 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.670 -2.205 -1.728 1.00 15.00 H new ATOM 245 N ARG A 25 8.662 -1.808 -0.412 1.00 15.00 N ATOM 246 CA ARG A 25 7.573 -2.477 0.301 1.00 15.00 C ATOM 247 C ARG A 25 6.307 -1.654 0.066 1.00 15.00 C ATOM 248 O ARG A 25 6.442 -0.452 -0.134 1.00 15.00 O ATOM 249 CB ARG A 25 7.979 -2.614 1.779 1.00 15.00 C ATOM 250 CG ARG A 25 7.998 -1.363 2.593 1.00 15.00 C ATOM 251 CD ARG A 25 8.487 -1.698 4.001 1.00 15.00 C ATOM 252 NE ARG A 25 9.352 -0.657 4.558 1.00 15.00 N ATOM 253 CZ ARG A 25 9.956 -0.745 5.740 1.00 15.00 C ATOM 254 NH1 ARG A 25 9.724 -1.785 6.530 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 10.781 0.217 6.133 1.00 15.00 N ATOM 0 H ARG A 25 8.548 -0.797 -0.485 1.00 15.00 H new ATOM 0 HA ARG A 25 7.373 -3.488 -0.055 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.296 -3.318 2.255 1.00 15.00 H new ATOM 0 HB3 ARG A 25 8.973 -3.059 1.818 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.653 -0.623 2.132 1.00 15.00 H new ATOM 0 HG3 ARG A 25 7.001 -0.925 2.634 1.00 15.00 H new ATOM 0 HD2 ARG A 25 7.627 -1.840 4.656 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.030 -2.643 3.978 1.00 15.00 H new ATOM 0 HE ARG A 25 9.501 0.188 4.006 1.00 15.00 H new ATOM 0 HH11 ARG A 25 9.082 -2.519 6.231 1.00 15.00 H new ATOM 0 HH12 ARG A 25 10.188 -1.851 7.436 1.00 15.00 H new ATOM 0 HH21 ARG A 25 10.951 1.021 5.529 1.00 15.00 H new ATOM 0 HH22 ARG A 25 11.245 0.152 7.039 1.00 15.00 H new ATOM 269 N VAL A 26 5.078 -2.217 0.044 1.00 15.00 N ATOM 270 CA VAL A 26 4.023 -1.457 -0.570 1.00 15.00 C ATOM 271 C VAL A 26 3.288 -0.679 0.484 1.00 15.00 C ATOM 272 O VAL A 26 2.921 -1.226 1.531 1.00 15.00 O ATOM 273 CB VAL A 26 3.045 -2.357 -1.357 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.941 -1.531 -1.998 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.789 -3.155 -2.418 1.00 15.00 C ATOM 0 H VAL A 26 4.824 -3.130 0.421 1.00 15.00 H new ATOM 0 HA VAL A 26 4.473 -0.770 -1.287 1.00 15.00 H new ATOM 0 HB VAL A 26 2.587 -3.052 -0.653 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.266 -2.189 -2.546 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.384 -1.004 -1.223 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.380 -0.808 -2.685 1.00 15.00 H new ATOM 0 HG21 VAL A 26 3.084 -3.783 -2.962 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.276 -2.471 -3.113 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.541 -3.783 -1.940 1.00 15.00 H new ATOM 285 N TYR A 27 3.085 0.603 0.243 1.00 15.00 N ATOM 286 CA TYR A 27 2.204 1.304 1.109 1.00 15.00 C ATOM 287 C TYR A 27 0.857 1.136 0.442 1.00 15.00 C ATOM 288 O TYR A 27 0.629 1.535 -0.728 1.00 15.00 O ATOM 289 CB TYR A 27 2.594 2.775 1.352 1.00 15.00 C ATOM 290 CG TYR A 27 1.984 3.734 0.384 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.653 4.112 0.521 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.701 4.207 -0.693 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.051 4.923 -0.399 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.114 5.031 -1.604 1.00 15.00 C ATOM 295 CZ TYR A 27 0.781 5.378 -1.463 1.00 15.00 C ATOM 296 OH TYR A 27 0.181 6.175 -2.403 1.00 15.00 O ATOM 0 H TYR A 27 3.504 1.145 -0.513 1.00 15.00 H new ATOM 0 HA TYR A 27 2.224 0.906 2.124 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.297 3.057 2.362 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.679 2.865 1.302 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.085 3.759 1.369 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.736 3.922 -0.815 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.987 5.201 -0.288 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.687 5.413 -2.436 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.522 6.709 -1.978 1.00 15.00 H new ATOM 306 N TYR A 28 0.010 0.428 1.115 1.00 15.00 N ATOM 307 CA TYR A 28 -1.205 0.029 0.509 1.00 15.00 C ATOM 308 C TYR A 28 -2.273 0.451 1.505 1.00 15.00 C ATOM 309 O TYR A 28 -2.359 -0.078 2.610 1.00 15.00 O ATOM 310 CB TYR A 28 -1.115 -1.478 0.264 1.00 15.00 C ATOM 311 CG TYR A 28 -1.860 -1.970 -0.950 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.689 -1.139 -1.680 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.652 -3.259 -1.414 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.304 -1.585 -2.832 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.252 -3.711 -2.570 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.082 -2.872 -3.272 1.00 15.00 C ATOM 317 OH TYR A 28 -3.679 -3.320 -4.429 1.00 15.00 O ATOM 0 H TYR A 28 0.141 0.119 2.078 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.430 0.476 -0.459 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.065 -1.753 0.164 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.498 -1.998 1.142 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.858 -0.127 -1.344 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.007 -3.923 -0.859 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.957 -0.928 -3.387 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.071 -4.716 -2.920 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.415 -4.249 -4.595 1.00 15.00 H new ATOM 327 N PHE A 29 -2.985 1.495 1.163 1.00 15.00 N ATOM 328 CA PHE A 29 -3.720 2.264 2.154 1.00 15.00 C ATOM 329 C PHE A 29 -5.219 2.033 2.086 1.00 15.00 C ATOM 330 O PHE A 29 -5.829 2.118 1.028 1.00 15.00 O ATOM 331 CB PHE A 29 -3.343 3.735 1.959 1.00 15.00 C ATOM 332 CG PHE A 29 -4.380 4.757 2.315 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.252 5.190 1.346 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.433 5.342 3.568 1.00 15.00 C ATOM 335 CE1 PHE A 29 -6.170 6.176 1.597 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.346 6.346 3.829 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.214 6.761 2.834 1.00 15.00 C ATOM 0 H PHE A 29 -3.076 1.838 0.207 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.444 1.936 3.156 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.451 3.937 2.552 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.071 3.879 0.913 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -5.213 4.743 0.364 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -3.759 5.013 4.345 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -6.855 6.490 0.823 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.382 6.805 4.806 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.927 7.547 3.034 1.00 15.00 H new ATOM 347 N ASN A 30 -5.806 1.756 3.238 1.00 15.00 N ATOM 348 CA ASN A 30 -7.235 1.535 3.316 1.00 15.00 C ATOM 349 C ASN A 30 -7.946 2.855 3.576 1.00 15.00 C ATOM 350 O ASN A 30 -7.647 3.563 4.536 1.00 15.00 O ATOM 351 CB ASN A 30 -7.589 0.490 4.390 1.00 15.00 C ATOM 352 CG ASN A 30 -7.320 0.946 5.814 1.00 15.00 C ATOM 353 OD1 ASN A 30 -8.166 1.577 6.445 1.00 15.00 O ATOM 354 ND2 ASN A 30 -6.156 0.601 6.337 1.00 15.00 N ATOM 0 H ASN A 30 -5.314 1.680 4.128 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.575 1.135 2.361 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.644 0.232 4.296 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.020 -0.419 4.198 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.932 0.858 7.298 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.481 0.077 5.779 1.00 15.00 H new ATOM 361 N HIS A 31 -8.878 3.193 2.697 1.00 15.00 N ATOM 362 CA HIS A 31 -9.587 4.467 2.791 1.00 15.00 C ATOM 363 C HIS A 31 -10.754 4.409 3.775 1.00 15.00 C ATOM 364 O HIS A 31 -11.408 5.418 4.025 1.00 15.00 O ATOM 365 CB HIS A 31 -10.075 4.932 1.410 1.00 15.00 C ATOM 366 CG HIS A 31 -10.780 3.883 0.599 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.381 3.533 -0.672 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.863 3.115 0.873 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.183 2.600 -1.145 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.088 2.327 -0.227 1.00 15.00 N ATOM 0 H HIS A 31 -9.162 2.607 1.912 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.872 5.195 3.173 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.748 5.778 1.545 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.218 5.294 0.842 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.440 3.122 1.786 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -11.111 2.138 -2.119 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.836 1.640 -0.320 1.00 15.00 H new ATOM 379 N ILE A 32 -11.011 3.234 4.339 1.00 15.00 N ATOM 380 CA ILE A 32 -12.097 3.089 5.301 1.00 15.00 C ATOM 381 C ILE A 32 -11.676 3.577 6.685 1.00 15.00 C ATOM 382 O ILE A 32 -12.280 4.498 7.229 1.00 15.00 O ATOM 383 CB ILE A 32 -12.653 1.640 5.395 1.00 15.00 C ATOM 384 CG1 ILE A 32 -11.534 0.581 5.403 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.633 1.380 4.258 1.00 15.00 C ATOM 386 CD1 ILE A 32 -11.015 0.203 4.027 1.00 15.00 C ATOM 0 H ILE A 32 -10.490 2.378 4.150 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.907 3.715 4.926 1.00 15.00 H new ATOM 0 HB ILE A 32 -13.176 1.552 6.347 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -10.703 0.954 6.001 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -11.905 -0.317 5.897 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -14.016 0.362 4.333 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -14.461 2.085 4.323 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -13.124 1.506 3.303 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -10.231 -0.547 4.127 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -11.831 -0.203 3.429 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -10.610 1.088 3.535 1.00 15.00 H new ATOM 398 N THR A 33 -10.644 2.966 7.252 1.00 15.00 N ATOM 399 CA THR A 33 -10.141 3.374 8.558 1.00 15.00 C ATOM 400 C THR A 33 -9.059 4.444 8.406 1.00 15.00 C ATOM 401 O THR A 33 -8.668 5.095 9.376 1.00 15.00 O ATOM 402 CB THR A 33 -9.573 2.164 9.323 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.434 1.032 9.141 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.449 2.466 10.808 1.00 15.00 C ATOM 0 H THR A 33 -10.139 2.187 6.829 1.00 15.00 H new ATOM 0 HA THR A 33 -10.973 3.790 9.125 1.00 15.00 H new ATOM 0 HB THR A 33 -8.581 1.946 8.928 1.00 15.00 H new ATOM 0 HG1 THR A 33 -10.070 0.263 9.627 1.00 15.00 H new ATOM 0 HG21 THR A 33 -9.046 1.595 11.324 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.781 3.315 10.952 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.432 2.705 11.214 1.00 15.00 H new ATOM 412 N ASN A 34 -8.591 4.612 7.169 1.00 15.00 N ATOM 413 CA ASN A 34 -7.525 5.561 6.834 1.00 15.00 C ATOM 414 C ASN A 34 -6.208 5.139 7.477 1.00 15.00 C ATOM 415 O ASN A 34 -5.817 5.650 8.527 1.00 15.00 O ATOM 416 CB ASN A 34 -7.889 6.999 7.245 1.00 15.00 C ATOM 417 CG ASN A 34 -6.909 8.032 6.711 1.00 15.00 C ATOM 418 OD1 ASN A 34 -7.101 8.576 5.625 1.00 15.00 O ATOM 419 ND2 ASN A 34 -5.853 8.309 7.465 1.00 15.00 N ATOM 0 H ASN A 34 -8.942 4.091 6.365 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.407 5.549 5.750 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.890 7.233 6.882 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.921 7.064 8.333 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -5.166 8.994 7.149 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -5.728 7.837 8.360 1.00 15.00 H new ATOM 426 N ALA A 35 -5.570 4.143 6.877 1.00 15.00 N ATOM 427 CA ALA A 35 -4.279 3.658 7.347 1.00 15.00 C ATOM 428 C ALA A 35 -3.463 3.105 6.185 1.00 15.00 C ATOM 429 O ALA A 35 -3.972 2.321 5.379 1.00 15.00 O ATOM 430 CB ALA A 35 -4.463 2.596 8.423 1.00 15.00 C ATOM 0 H ALA A 35 -5.929 3.652 6.058 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.736 4.496 7.783 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.487 2.247 8.760 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.007 3.022 9.266 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.027 1.757 8.014 1.00 15.00 H new ATOM 436 N SER A 36 -2.212 3.525 6.087 1.00 15.00 N ATOM 437 CA SER A 36 -1.320 3.026 5.052 1.00 15.00 C ATOM 438 C SER A 36 -0.481 1.874 5.589 1.00 15.00 C ATOM 439 O SER A 36 0.198 2.014 6.607 1.00 15.00 O ATOM 440 CB SER A 36 -0.410 4.153 4.556 1.00 15.00 C ATOM 441 OG SER A 36 -1.169 5.281 4.154 1.00 15.00 O ATOM 0 H SER A 36 -1.790 4.211 6.713 1.00 15.00 H new ATOM 0 HA SER A 36 -1.920 2.662 4.218 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.283 4.440 5.347 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.191 3.798 3.719 1.00 15.00 H new ATOM 0 HG SER A 36 -0.565 5.987 3.843 1.00 15.00 H new ATOM 447 N GLN A 37 -0.540 0.728 4.922 1.00 15.00 N ATOM 448 CA GLN A 37 0.266 -0.408 5.334 1.00 15.00 C ATOM 449 C GLN A 37 1.595 -0.418 4.590 1.00 15.00 C ATOM 450 O GLN A 37 1.645 -0.162 3.407 1.00 15.00 O ATOM 451 CB GLN A 37 -0.473 -1.739 5.122 1.00 15.00 C ATOM 452 CG GLN A 37 -0.590 -2.186 3.677 1.00 15.00 C ATOM 453 CD GLN A 37 -0.864 -3.673 3.562 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.494 -4.313 2.582 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.512 -4.235 4.572 1.00 15.00 N ATOM 0 H GLN A 37 -1.129 0.564 4.106 1.00 15.00 H new ATOM 0 HA GLN A 37 0.457 -0.302 6.402 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.042 -2.517 5.686 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.475 -1.651 5.541 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.392 -1.631 3.190 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.332 -1.945 3.147 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.803 -3.669 5.369 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.720 -5.233 4.552 1.00 15.00 H new ATOM 464 N TRP A 38 2.640 -0.683 5.342 1.00 15.00 N ATOM 465 CA TRP A 38 4.009 -0.937 4.867 1.00 15.00 C ATOM 466 C TRP A 38 4.226 -2.133 3.909 1.00 15.00 C ATOM 467 O TRP A 38 5.314 -2.312 3.372 1.00 15.00 O ATOM 468 CB TRP A 38 4.958 -1.011 6.046 1.00 15.00 C ATOM 469 CG TRP A 38 5.580 0.304 6.400 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.568 1.018 7.561 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.384 1.027 5.508 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.426 2.089 7.452 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.920 2.107 6.177 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.714 0.829 4.196 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.790 2.958 5.538 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.537 1.650 3.570 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.076 2.689 4.212 1.00 15.00 C ATOM 0 H TRP A 38 2.568 -0.733 6.358 1.00 15.00 H new ATOM 0 HA TRP A 38 4.226 -0.079 4.230 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.418 -1.393 6.913 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.748 -1.728 5.821 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.976 0.780 8.433 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.653 2.753 8.192 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.295 -0.012 3.663 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.231 3.801 6.050 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.776 1.480 2.531 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.755 3.339 3.680 1.00 15.00 H new ATOM 488 N GLU A 39 3.219 -2.933 3.718 1.00 15.00 N ATOM 489 CA GLU A 39 3.345 -4.341 3.327 1.00 15.00 C ATOM 490 C GLU A 39 2.810 -4.580 1.920 1.00 15.00 C ATOM 491 O GLU A 39 2.392 -3.651 1.264 1.00 15.00 O ATOM 492 CB GLU A 39 2.728 -5.307 4.339 1.00 15.00 C ATOM 493 CG GLU A 39 1.767 -4.686 5.328 1.00 15.00 C ATOM 494 CD GLU A 39 1.437 -5.647 6.445 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.553 -6.509 6.256 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 2.088 -5.569 7.509 1.00 15.00 O ATOM 0 H GLU A 39 2.250 -2.633 3.829 1.00 15.00 H new ATOM 0 HA GLU A 39 4.413 -4.559 3.320 1.00 15.00 H new ATOM 0 HB2 GLU A 39 2.204 -6.092 3.793 1.00 15.00 H new ATOM 0 HB3 GLU A 39 3.533 -5.788 4.894 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.204 -3.778 5.743 1.00 15.00 H new ATOM 0 HG3 GLU A 39 0.851 -4.393 4.814 1.00 15.00 H new ATOM 503 N ARG A 40 3.173 -5.695 1.326 1.00 15.00 N ATOM 504 CA ARG A 40 2.384 -6.190 0.196 1.00 15.00 C ATOM 505 C ARG A 40 1.646 -7.472 0.581 1.00 15.00 C ATOM 506 O ARG A 40 2.260 -8.477 0.953 1.00 15.00 O ATOM 507 CB ARG A 40 3.267 -6.412 -1.034 1.00 15.00 C ATOM 508 CG ARG A 40 2.531 -7.002 -2.229 1.00 15.00 C ATOM 509 CD ARG A 40 3.465 -7.218 -3.412 1.00 15.00 C ATOM 510 NE ARG A 40 4.565 -8.129 -3.089 1.00 15.00 N ATOM 511 CZ ARG A 40 5.332 -8.729 -4.005 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.088 -8.563 -5.295 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 6.337 -9.510 -3.637 1.00 15.00 N ATOM 0 H ARG A 40 3.977 -6.266 1.586 1.00 15.00 H new ATOM 0 HA ARG A 40 1.643 -5.434 -0.061 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.709 -5.460 -1.327 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.089 -7.075 -0.763 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.077 -7.951 -1.945 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.720 -6.336 -2.522 1.00 15.00 H new ATOM 0 HD2 ARG A 40 2.898 -7.619 -4.252 1.00 15.00 H new ATOM 0 HD3 ARG A 40 3.872 -6.259 -3.731 1.00 15.00 H new ATOM 0 HE ARG A 40 4.758 -8.317 -2.105 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.311 -7.974 -5.595 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.677 -9.024 -5.989 1.00 15.00 H new ATOM 0 HH21 ARG A 40 6.532 -9.658 -2.647 1.00 15.00 H new ATOM 0 HH22 ARG A 40 6.916 -9.963 -4.344 1.00 15.00 H new ATOM 527 N PRO A 41 0.304 -7.432 0.476 1.00 15.00 N ATOM 528 CA PRO A 41 -0.585 -8.531 0.880 1.00 15.00 C ATOM 529 C PRO A 41 -0.550 -9.706 -0.095 1.00 15.00 C ATOM 530 O PRO A 41 -1.014 -10.804 0.219 1.00 15.00 O ATOM 531 CB PRO A 41 -1.968 -7.870 0.840 1.00 15.00 C ATOM 532 CG PRO A 41 -1.832 -6.882 -0.259 1.00 15.00 C ATOM 533 CD PRO A 41 -0.466 -6.294 -0.064 1.00 15.00 C ATOM 0 HA PRO A 41 -0.303 -8.952 1.845 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.756 -8.595 0.636 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.214 -7.390 1.787 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.924 -7.358 -1.235 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.606 -6.116 -0.203 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.045 -5.929 -1.001 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.483 -5.452 0.628 1.00 15.00 H new ATOM 607 N PRO B 177 -2.424 9.550 0.878 1.00 15.00 N ATOM 608 CA PRO B 177 -1.513 8.415 1.001 1.00 15.00 C ATOM 609 C PRO B 177 -0.482 8.333 -0.116 1.00 15.00 C ATOM 610 O PRO B 177 -0.857 8.102 -1.259 1.00 15.00 O ATOM 611 CB PRO B 177 -2.433 7.194 0.856 1.00 15.00 C ATOM 612 CG PRO B 177 -3.778 7.701 0.415 1.00 15.00 C ATOM 613 CD PRO B 177 -3.675 9.181 0.197 1.00 15.00 C ATOM 0 HA PRO B 177 -0.955 8.489 1.934 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.029 6.492 0.127 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.515 6.659 1.802 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.089 7.203 -0.503 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.533 7.480 1.169 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.641 9.428 -0.864 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.531 9.708 0.619 1.00 15.00 H new ATOM 621 N GLU B 178 0.787 8.652 0.175 1.00 15.00 N ATOM 622 CA GLU B 178 1.906 8.097 -0.602 1.00 15.00 C ATOM 623 C GLU B 178 3.181 7.980 0.250 1.00 15.00 C ATOM 624 O GLU B 178 3.387 8.788 1.153 1.00 15.00 O ATOM 625 CB GLU B 178 2.187 8.886 -1.887 1.00 15.00 C ATOM 626 CG GLU B 178 2.538 8.019 -3.069 1.00 15.00 C ATOM 627 CD GLU B 178 3.136 8.796 -4.220 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.419 9.618 -4.829 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 4.320 8.572 -4.536 1.00 15.00 O ATOM 0 H GLU B 178 1.062 9.281 0.930 1.00 15.00 H new ATOM 0 HA GLU B 178 1.597 7.096 -0.902 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.310 9.484 -2.134 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.005 9.582 -1.703 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.244 7.251 -2.752 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.641 7.505 -3.413 1.00 15.00 H new ATOM 653 N PRO B 180 5.413 5.913 2.600 1.00 15.00 N ATOM 654 CA PRO B 180 5.478 5.856 4.071 1.00 15.00 C ATOM 655 C PRO B 180 6.880 6.062 4.688 1.00 15.00 C ATOM 656 O PRO B 180 6.939 6.527 5.825 1.00 15.00 O ATOM 657 CB PRO B 180 5.094 4.410 4.443 1.00 15.00 C ATOM 658 CG PRO B 180 5.067 3.637 3.175 1.00 15.00 C ATOM 659 CD PRO B 180 5.274 4.582 2.019 1.00 15.00 C ATOM 0 HA PRO B 180 4.838 6.655 4.444 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.816 3.985 5.140 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.121 4.382 4.934 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.846 2.875 3.182 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.114 3.118 3.071 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.163 4.311 1.450 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.430 4.544 1.330 1.00 15.00 H new ATOM 667 N PRO B 181 8.024 5.700 3.985 1.00 15.00 N ATOM 668 CA PRO B 181 9.257 5.250 4.660 1.00 15.00 C ATOM 669 C PRO B 181 9.590 6.051 5.928 1.00 15.00 C ATOM 670 O PRO B 181 9.459 7.277 5.919 1.00 15.00 O ATOM 671 CB PRO B 181 10.338 5.451 3.605 1.00 15.00 C ATOM 672 CG PRO B 181 9.632 5.202 2.331 1.00 15.00 C ATOM 673 CD PRO B 181 8.256 5.773 2.520 1.00 15.00 C ATOM 0 HA PRO B 181 9.160 4.222 5.008 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.753 6.458 3.643 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.168 4.759 3.745 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.145 5.681 1.497 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.588 4.136 2.108 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.199 6.800 2.159 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.509 5.200 1.970 1.00 15.00 H new