USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 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+ -169:sc= -0.0299 (180deg=-0.194) USER MOD Single : A 19 MET CE :methyl 159:sc= -0.129 (180deg=-0.663) USER MOD Single : A 20 SER OG : rot 180:sc= -1.06 USER MOD Single : A 22 SER OG : rot -115:sc= -0.882 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 21:sc= -2.59! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.56 K(o=-1.6,f=-2.4) USER MOD Single : A 31 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-2.9!) USER MOD Single : A 33 THR OG1 : rot -21:sc= 0.312 USER MOD Single : A 34 ASN : amide:sc= 0.0445 X(o=0.044,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.333 USER MOD Single : A 37 GLN :FLIP amide:sc= -8.11! C(o=-9.3!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.737 -1.736 -0.630 1.00 15.00 N ATOM 73 CA GLY A 14 -10.359 -0.690 0.293 1.00 15.00 C ATOM 74 C GLY A 14 -8.956 -0.189 0.024 1.00 15.00 C ATOM 75 O GLY A 14 -8.419 0.592 0.800 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.063 0.138 0.213 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.422 -1.065 1.314 1.00 15.00 H new ATOM 79 N TRP A 15 -8.397 -0.623 -1.100 1.00 15.00 N ATOM 80 CA TRP A 15 -7.010 -0.346 -1.472 1.00 15.00 C ATOM 81 C TRP A 15 -6.788 0.944 -2.293 1.00 15.00 C ATOM 82 O TRP A 15 -7.465 1.196 -3.291 1.00 15.00 O ATOM 83 CB TRP A 15 -6.464 -1.530 -2.275 1.00 15.00 C ATOM 84 CG TRP A 15 -5.779 -2.619 -1.484 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.620 -3.923 -1.851 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.082 -2.470 -0.246 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.818 -4.581 -0.940 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.479 -3.708 0.062 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.897 -1.406 0.622 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.689 -3.885 1.208 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.139 -1.590 1.745 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.537 -2.810 2.024 1.00 15.00 C ATOM 0 H TRP A 15 -8.898 -1.184 -1.789 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.483 -0.196 -0.530 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.290 -1.977 -2.828 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.758 -1.147 -3.011 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.058 -4.376 -2.728 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.526 -5.556 -1.002 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.345 -0.445 0.415 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.223 -4.833 1.431 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.005 -0.767 2.431 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -2.932 -2.906 2.913 1.00 15.00 H new ATOM 103 N GLU A 16 -5.802 1.738 -1.852 1.00 15.00 N ATOM 104 CA GLU A 16 -5.192 2.805 -2.665 1.00 15.00 C ATOM 105 C GLU A 16 -3.739 2.401 -2.965 1.00 15.00 C ATOM 106 O GLU A 16 -2.931 2.270 -2.046 1.00 15.00 O ATOM 107 CB GLU A 16 -5.233 4.156 -1.918 1.00 15.00 C ATOM 108 CG GLU A 16 -4.561 5.319 -2.633 1.00 15.00 C ATOM 109 CD GLU A 16 -4.956 5.418 -4.094 1.00 15.00 C ATOM 110 OE1 GLU A 16 -6.127 5.759 -4.372 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.108 5.156 -4.972 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.402 1.659 -0.917 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.749 2.929 -3.594 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.275 4.418 -1.734 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.760 4.028 -0.945 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.820 6.249 -2.127 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.479 5.208 -2.561 1.00 15.00 H new ATOM 118 N LYS A 17 -3.422 2.188 -4.241 1.00 15.00 N ATOM 119 CA LYS A 17 -2.152 1.563 -4.639 1.00 15.00 C ATOM 120 C LYS A 17 -1.087 2.578 -5.056 1.00 15.00 C ATOM 121 O LYS A 17 -1.227 3.235 -6.090 1.00 15.00 O ATOM 122 CB LYS A 17 -2.402 0.604 -5.813 1.00 15.00 C ATOM 123 CG LYS A 17 -1.135 0.022 -6.432 1.00 15.00 C ATOM 124 CD LYS A 17 -0.530 -1.082 -5.579 1.00 15.00 C ATOM 125 CE LYS A 17 0.794 -1.572 -6.152 1.00 15.00 C ATOM 126 NZ LYS A 17 0.682 -1.967 -7.582 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.027 2.439 -5.023 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.775 1.033 -3.764 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.033 -0.215 -5.469 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.960 1.133 -6.586 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.365 -0.372 -7.422 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.401 0.817 -6.567 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.374 -0.715 -4.565 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.229 -1.916 -5.513 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.543 -0.786 -6.053 1.00 15.00 H new ATOM 0 HE3 LYS A 17 1.146 -2.423 -5.569 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 1.548 -2.463 -7.874 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -0.136 -2.597 -7.705 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.556 -1.117 -8.168 1.00 15.00 H new ATOM 140 N ARG A 18 -0.036 2.732 -4.249 1.00 15.00 N ATOM 141 CA ARG A 18 1.150 3.461 -4.695 1.00 15.00 C ATOM 142 C ARG A 18 2.372 2.883 -3.972 1.00 15.00 C ATOM 143 O ARG A 18 2.324 2.582 -2.782 1.00 15.00 O ATOM 144 CB ARG A 18 0.902 4.972 -4.491 1.00 15.00 C ATOM 145 CG ARG A 18 2.058 5.965 -4.706 1.00 15.00 C ATOM 146 CD ARG A 18 2.920 5.665 -5.915 1.00 15.00 C ATOM 147 NE ARG A 18 3.893 6.733 -6.130 1.00 15.00 N ATOM 148 CZ ARG A 18 4.281 7.171 -7.325 1.00 15.00 C ATOM 149 NH1 ARG A 18 3.808 6.614 -8.432 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.133 8.187 -7.403 1.00 15.00 N ATOM 0 H ARG A 18 0.018 2.368 -3.298 1.00 15.00 H new ATOM 0 HA ARG A 18 1.355 3.341 -5.759 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.092 5.263 -5.160 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.539 5.109 -3.472 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.645 6.969 -4.809 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.688 5.969 -3.817 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.438 4.717 -5.773 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.291 5.555 -6.799 1.00 15.00 H new ATOM 0 HE ARG A 18 4.304 7.174 -5.307 1.00 15.00 H new ATOM 0 HH11 ARG A 18 3.142 5.844 -8.371 1.00 15.00 H new ATOM 0 HH12 ARG A 18 4.110 6.956 -9.344 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.484 8.625 -6.551 1.00 15.00 H new ATOM 0 HH22 ARG A 18 5.436 8.530 -8.315 1.00 15.00 H new ATOM 164 N MET A 19 3.459 2.690 -4.693 1.00 15.00 N ATOM 165 CA MET A 19 4.587 1.941 -4.157 1.00 15.00 C ATOM 166 C MET A 19 5.559 2.856 -3.439 1.00 15.00 C ATOM 167 O MET A 19 5.752 4.007 -3.832 1.00 15.00 O ATOM 168 CB MET A 19 5.320 1.191 -5.275 1.00 15.00 C ATOM 169 CG MET A 19 4.501 0.082 -5.921 1.00 15.00 C ATOM 170 SD MET A 19 3.177 0.705 -6.980 1.00 15.00 S ATOM 171 CE MET A 19 4.125 1.468 -8.297 1.00 15.00 C ATOM 0 H MET A 19 3.588 3.036 -5.644 1.00 15.00 H new ATOM 0 HA MET A 19 4.191 1.220 -3.442 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.615 1.905 -6.044 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.236 0.762 -4.870 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.162 -0.553 -6.511 1.00 15.00 H new ATOM 0 HG3 MET A 19 4.070 -0.545 -5.141 1.00 15.00 H new ATOM 0 HE1 MET A 19 3.502 1.563 -9.186 1.00 15.00 H new ATOM 0 HE2 MET A 19 4.458 2.456 -7.980 1.00 15.00 H new ATOM 0 HE3 MET A 19 4.993 0.849 -8.526 1.00 15.00 H new ATOM 181 N SER A 20 6.197 2.315 -2.413 1.00 15.00 N ATOM 182 CA SER A 20 7.182 3.047 -1.649 1.00 15.00 C ATOM 183 C SER A 20 8.543 2.845 -2.280 1.00 15.00 C ATOM 184 O SER A 20 9.117 1.741 -2.236 1.00 15.00 O ATOM 185 CB SER A 20 7.193 2.577 -0.196 1.00 15.00 C ATOM 186 OG SER A 20 5.892 2.628 0.356 1.00 15.00 O ATOM 0 H SER A 20 6.044 1.359 -2.091 1.00 15.00 H new ATOM 0 HA SER A 20 6.930 4.108 -1.656 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.577 1.558 -0.141 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.866 3.203 0.389 1.00 15.00 H new ATOM 0 HG SER A 20 5.919 2.322 1.287 1.00 15.00 H new ATOM 192 N ARG A 21 9.032 3.926 -2.869 1.00 15.00 N ATOM 193 CA ARG A 21 10.206 3.913 -3.726 1.00 15.00 C ATOM 194 C ARG A 21 11.485 3.926 -2.899 1.00 15.00 C ATOM 195 O ARG A 21 12.594 3.911 -3.435 1.00 15.00 O ATOM 196 CB ARG A 21 10.151 5.144 -4.633 1.00 15.00 C ATOM 197 CG ARG A 21 8.793 5.333 -5.305 1.00 15.00 C ATOM 198 CD ARG A 21 8.579 6.775 -5.738 1.00 15.00 C ATOM 199 NE ARG A 21 8.229 7.621 -4.601 1.00 15.00 N ATOM 200 CZ ARG A 21 7.984 8.924 -4.668 1.00 15.00 C ATOM 201 NH1 ARG A 21 8.151 9.587 -5.803 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 7.605 9.577 -3.578 1.00 15.00 N ATOM 0 H ARG A 21 8.617 4.852 -2.763 1.00 15.00 H new ATOM 0 HA ARG A 21 10.210 3.002 -4.324 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.385 6.032 -4.045 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.920 5.057 -5.400 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.721 4.677 -6.173 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.001 5.038 -4.616 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.485 7.154 -6.211 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.787 6.819 -6.485 1.00 15.00 H new ATOM 0 HE ARG A 21 8.168 7.177 -3.685 1.00 15.00 H new ATOM 0 HH11 ARG A 21 8.471 9.096 -6.638 1.00 15.00 H new ATOM 0 HH12 ARG A 21 7.959 10.588 -5.842 1.00 15.00 H new ATOM 0 HH21 ARG A 21 7.503 9.078 -2.694 1.00 15.00 H new ATOM 0 HH22 ARG A 21 7.415 10.578 -3.623 1.00 15.00 H new ATOM 216 N SER A 22 11.313 3.963 -1.592 1.00 15.00 N ATOM 217 CA SER A 22 12.424 4.014 -0.668 1.00 15.00 C ATOM 218 C SER A 22 12.915 2.610 -0.302 1.00 15.00 C ATOM 219 O SER A 22 13.789 2.055 -0.966 1.00 15.00 O ATOM 220 CB SER A 22 11.984 4.782 0.576 1.00 15.00 C ATOM 221 OG SER A 22 10.661 4.411 0.946 1.00 15.00 O ATOM 0 H SER A 22 10.397 3.958 -1.143 1.00 15.00 H new ATOM 0 HA SER A 22 13.263 4.525 -1.141 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.669 4.578 1.399 1.00 15.00 H new ATOM 0 HB3 SER A 22 12.028 5.854 0.384 1.00 15.00 H new ATOM 0 HG SER A 22 10.066 5.183 0.849 1.00 15.00 H new ATOM 227 N SER A 23 12.302 2.019 0.714 1.00 15.00 N ATOM 228 CA SER A 23 12.770 0.752 1.266 1.00 15.00 C ATOM 229 C SER A 23 12.285 -0.458 0.462 1.00 15.00 C ATOM 230 O SER A 23 12.731 -1.579 0.699 1.00 15.00 O ATOM 231 CB SER A 23 12.313 0.621 2.719 1.00 15.00 C ATOM 232 OG SER A 23 12.711 1.751 3.480 1.00 15.00 O ATOM 0 H SER A 23 11.475 2.398 1.176 1.00 15.00 H new ATOM 0 HA SER A 23 13.859 0.761 1.211 1.00 15.00 H new ATOM 0 HB2 SER A 23 11.229 0.517 2.755 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.735 -0.284 3.157 1.00 15.00 H new ATOM 0 HG SER A 23 12.406 1.646 4.405 1.00 15.00 H new ATOM 238 N GLY A 24 11.369 -0.244 -0.473 1.00 15.00 N ATOM 239 CA GLY A 24 10.798 -1.364 -1.201 1.00 15.00 C ATOM 240 C GLY A 24 9.615 -1.953 -0.462 1.00 15.00 C ATOM 241 O GLY A 24 9.667 -3.081 0.032 1.00 15.00 O ATOM 0 H GLY A 24 11.013 0.674 -0.740 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.484 -1.035 -2.191 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.558 -2.132 -1.346 1.00 15.00 H new ATOM 245 N ARG A 25 8.554 -1.169 -0.386 1.00 15.00 N ATOM 246 CA ARG A 25 7.371 -1.499 0.414 1.00 15.00 C ATOM 247 C ARG A 25 6.142 -1.117 -0.388 1.00 15.00 C ATOM 248 O ARG A 25 6.236 -0.195 -1.193 1.00 15.00 O ATOM 249 CB ARG A 25 7.336 -0.680 1.706 1.00 15.00 C ATOM 250 CG ARG A 25 8.655 -0.535 2.462 1.00 15.00 C ATOM 251 CD ARG A 25 9.113 -1.827 3.061 1.00 15.00 C ATOM 252 NE ARG A 25 7.998 -2.581 3.644 1.00 15.00 N ATOM 253 CZ ARG A 25 8.103 -3.794 4.187 1.00 15.00 C ATOM 254 NH1 ARG A 25 9.254 -4.449 4.156 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 7.040 -4.360 4.750 1.00 15.00 N ATOM 0 H ARG A 25 8.481 -0.278 -0.878 1.00 15.00 H new ATOM 0 HA ARG A 25 7.399 -2.562 0.656 1.00 15.00 H new ATOM 0 HB2 ARG A 25 6.970 0.318 1.466 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.607 -1.134 2.377 1.00 15.00 H new ATOM 0 HG2 ARG A 25 9.421 -0.161 1.783 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.539 0.208 3.251 1.00 15.00 H new ATOM 0 HD2 ARG A 25 9.599 -2.431 2.295 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.859 -1.627 3.830 1.00 15.00 H new ATOM 0 HE ARG A 25 7.076 -2.146 3.633 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.070 -4.026 3.714 1.00 15.00 H new ATOM 0 HH12 ARG A 25 9.324 -5.377 4.574 1.00 15.00 H new ATOM 0 HH21 ARG A 25 6.148 -3.866 4.766 1.00 15.00 H new ATOM 0 HH22 ARG A 25 7.117 -5.288 5.166 1.00 15.00 H new ATOM 269 N VAL A 26 4.988 -1.771 -0.236 1.00 15.00 N ATOM 270 CA VAL A 26 3.847 -1.207 -0.877 1.00 15.00 C ATOM 271 C VAL A 26 3.145 -0.372 0.163 1.00 15.00 C ATOM 272 O VAL A 26 2.737 -0.886 1.219 1.00 15.00 O ATOM 273 CB VAL A 26 2.896 -2.272 -1.464 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.740 -1.611 -2.195 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.651 -3.204 -2.399 1.00 15.00 C ATOM 0 H VAL A 26 4.842 -2.632 0.292 1.00 15.00 H new ATOM 0 HA VAL A 26 4.163 -0.609 -1.732 1.00 15.00 H new ATOM 0 HB VAL A 26 2.492 -2.861 -0.641 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.081 -2.378 -2.602 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.182 -0.983 -1.500 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.127 -0.997 -3.008 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.965 -3.948 -2.803 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.084 -2.627 -3.216 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.447 -3.706 -1.848 1.00 15.00 H new ATOM 285 N TYR A 27 3.032 0.918 -0.062 1.00 15.00 N ATOM 286 CA TYR A 27 2.256 1.657 0.867 1.00 15.00 C ATOM 287 C TYR A 27 0.879 1.562 0.257 1.00 15.00 C ATOM 288 O TYR A 27 0.604 2.013 -0.881 1.00 15.00 O ATOM 289 CB TYR A 27 2.742 3.107 1.112 1.00 15.00 C ATOM 290 CG TYR A 27 2.123 4.119 0.206 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.792 4.479 0.385 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.819 4.654 -0.853 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.173 5.344 -0.466 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.203 5.510 -1.716 1.00 15.00 C ATOM 295 CZ TYR A 27 0.874 5.851 -1.518 1.00 15.00 C ATOM 296 OH TYR A 27 0.245 6.685 -2.402 1.00 15.00 O ATOM 0 H TYR A 27 3.445 1.439 -0.835 1.00 15.00 H new ATOM 0 HA TYR A 27 2.314 1.261 1.881 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.528 3.381 2.145 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.825 3.141 0.991 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.238 4.065 1.215 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.857 4.395 -1.001 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.858 5.624 -0.309 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.749 5.922 -2.552 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.552 7.068 -1.980 1.00 15.00 H new ATOM 306 N TYR A 28 0.057 0.823 0.920 1.00 15.00 N ATOM 307 CA TYR A 28 -1.157 0.433 0.313 1.00 15.00 C ATOM 308 C TYR A 28 -2.244 0.878 1.272 1.00 15.00 C ATOM 309 O TYR A 28 -2.264 0.497 2.439 1.00 15.00 O ATOM 310 CB TYR A 28 -1.093 -1.079 0.072 1.00 15.00 C ATOM 311 CG TYR A 28 -1.850 -1.559 -1.143 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.699 -0.722 -1.846 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.643 -2.844 -1.632 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.326 -1.149 -2.999 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.276 -3.284 -2.778 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.115 -2.430 -3.460 1.00 15.00 C ATOM 317 OH TYR A 28 -3.739 -2.855 -4.612 1.00 15.00 O ATOM 0 H TYR A 28 0.205 0.483 1.870 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.355 0.882 -0.660 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.048 -1.373 -0.029 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.484 -1.590 0.952 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.874 0.281 -1.487 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -0.975 -3.510 -1.106 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.980 -0.481 -3.539 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.115 -4.290 -3.137 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.484 -3.782 -4.799 1.00 15.00 H new ATOM 327 N PHE A 29 -3.080 1.751 0.798 1.00 15.00 N ATOM 328 CA PHE A 29 -3.943 2.531 1.660 1.00 15.00 C ATOM 329 C PHE A 29 -5.262 1.829 1.901 1.00 15.00 C ATOM 330 O PHE A 29 -6.039 1.642 0.974 1.00 15.00 O ATOM 331 CB PHE A 29 -4.141 3.856 0.958 1.00 15.00 C ATOM 332 CG PHE A 29 -4.778 4.974 1.718 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.220 5.459 2.888 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.883 5.618 1.189 1.00 15.00 C ATOM 335 CE1 PHE A 29 -4.769 6.555 3.521 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.419 6.721 1.802 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.866 7.187 2.967 1.00 15.00 C ATOM 0 H PHE A 29 -3.190 1.950 -0.196 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.498 2.669 2.645 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -3.165 4.200 0.617 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -4.744 3.674 0.068 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.350 4.977 3.308 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -6.330 5.246 0.279 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -4.343 6.917 4.445 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -7.273 7.221 1.369 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.290 8.053 3.454 1.00 15.00 H new ATOM 347 N ASN A 30 -5.500 1.430 3.142 1.00 15.00 N ATOM 348 CA ASN A 30 -6.765 0.810 3.502 1.00 15.00 C ATOM 349 C ASN A 30 -7.720 1.908 3.930 1.00 15.00 C ATOM 350 O ASN A 30 -7.645 2.389 5.057 1.00 15.00 O ATOM 351 CB ASN A 30 -6.628 -0.191 4.671 1.00 15.00 C ATOM 352 CG ASN A 30 -5.529 -1.217 4.511 1.00 15.00 C ATOM 353 OD1 ASN A 30 -5.774 -2.332 4.052 1.00 15.00 O ATOM 354 ND2 ASN A 30 -4.317 -0.864 4.914 1.00 15.00 N ATOM 0 H ASN A 30 -4.838 1.524 3.912 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.126 0.259 2.634 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -6.450 0.369 5.589 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.577 -0.714 4.795 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -3.545 -1.527 4.849 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -4.156 0.071 5.289 1.00 15.00 H new ATOM 361 N HIS A 31 -8.591 2.340 3.029 1.00 15.00 N ATOM 362 CA HIS A 31 -9.518 3.426 3.349 1.00 15.00 C ATOM 363 C HIS A 31 -10.700 2.912 4.167 1.00 15.00 C ATOM 364 O HIS A 31 -11.600 3.669 4.524 1.00 15.00 O ATOM 365 CB HIS A 31 -9.995 4.167 2.085 1.00 15.00 C ATOM 366 CG HIS A 31 -10.757 3.340 1.094 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.361 3.197 -0.217 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.915 2.652 1.208 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.242 2.461 -0.864 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.194 2.116 -0.020 1.00 15.00 N ATOM 0 H HIS A 31 -8.678 1.965 2.084 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.974 4.149 3.957 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.623 5.003 2.392 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.124 4.590 1.584 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.510 2.545 2.103 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -11.193 2.187 -1.908 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -13.007 1.543 -0.246 1.00 15.00 H new ATOM 379 N ILE A 32 -10.679 1.621 4.469 1.00 15.00 N ATOM 380 CA ILE A 32 -11.694 1.018 5.320 1.00 15.00 C ATOM 381 C ILE A 32 -11.408 1.330 6.794 1.00 15.00 C ATOM 382 O ILE A 32 -12.268 1.844 7.506 1.00 15.00 O ATOM 383 CB ILE A 32 -11.788 -0.512 5.083 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.672 -1.173 6.146 1.00 15.00 C ATOM 385 CG2 ILE A 32 -10.405 -1.150 5.048 1.00 15.00 C ATOM 386 CD1 ILE A 32 -12.886 -2.657 5.928 1.00 15.00 C ATOM 0 H ILE A 32 -9.968 0.970 4.136 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.660 1.450 5.058 1.00 15.00 H new ATOM 0 HB ILE A 32 -12.251 -0.673 4.109 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -12.220 -1.021 7.126 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -13.641 -0.674 6.161 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -10.503 -2.223 4.880 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -9.821 -0.709 4.240 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -9.900 -0.976 5.998 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -13.521 -3.053 6.720 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -13.367 -2.817 4.963 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -11.924 -3.169 5.944 1.00 15.00 H new ATOM 398 N THR A 33 -10.194 1.024 7.243 1.00 15.00 N ATOM 399 CA THR A 33 -9.761 1.369 8.592 1.00 15.00 C ATOM 400 C THR A 33 -9.110 2.754 8.600 1.00 15.00 C ATOM 401 O THR A 33 -8.851 3.329 9.658 1.00 15.00 O ATOM 402 CB THR A 33 -8.771 0.317 9.150 1.00 15.00 C ATOM 403 OG1 THR A 33 -8.395 0.633 10.498 1.00 15.00 O ATOM 404 CG2 THR A 33 -7.521 0.229 8.286 1.00 15.00 C ATOM 0 H THR A 33 -9.491 0.536 6.689 1.00 15.00 H new ATOM 0 HA THR A 33 -10.642 1.382 9.234 1.00 15.00 H new ATOM 0 HB THR A 33 -9.280 -0.647 9.137 1.00 15.00 H new ATOM 0 HG1 THR A 33 -8.551 1.586 10.666 1.00 15.00 H new ATOM 0 HG21 THR A 33 -6.844 -0.517 8.701 1.00 15.00 H new ATOM 0 HG22 THR A 33 -7.799 -0.058 7.272 1.00 15.00 H new ATOM 0 HG23 THR A 33 -7.024 1.199 8.265 1.00 15.00 H new ATOM 412 N ASN A 34 -8.864 3.275 7.398 1.00 15.00 N ATOM 413 CA ASN A 34 -8.183 4.555 7.196 1.00 15.00 C ATOM 414 C ASN A 34 -6.747 4.484 7.716 1.00 15.00 C ATOM 415 O ASN A 34 -6.386 5.150 8.686 1.00 15.00 O ATOM 416 CB ASN A 34 -8.947 5.713 7.854 1.00 15.00 C ATOM 417 CG ASN A 34 -8.485 7.075 7.362 1.00 15.00 C ATOM 418 OD1 ASN A 34 -9.000 7.591 6.369 1.00 15.00 O ATOM 419 ND2 ASN A 34 -7.523 7.666 8.050 1.00 15.00 N ATOM 0 H ASN A 34 -9.134 2.816 6.528 1.00 15.00 H new ATOM 0 HA ASN A 34 -8.155 4.752 6.124 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -10.012 5.601 7.653 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.819 5.659 8.935 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -7.181 8.583 7.764 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -7.123 7.205 8.867 1.00 15.00 H new ATOM 426 N ALA A 35 -5.947 3.630 7.083 1.00 15.00 N ATOM 427 CA ALA A 35 -4.543 3.475 7.442 1.00 15.00 C ATOM 428 C ALA A 35 -3.718 3.070 6.223 1.00 15.00 C ATOM 429 O ALA A 35 -4.124 2.197 5.452 1.00 15.00 O ATOM 430 CB ALA A 35 -4.388 2.441 8.547 1.00 15.00 C ATOM 0 H ALA A 35 -6.251 3.032 6.315 1.00 15.00 H new ATOM 0 HA ALA A 35 -4.176 4.434 7.806 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.334 2.337 8.803 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -4.945 2.762 9.427 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.774 1.481 8.204 1.00 15.00 H new ATOM 436 N SER A 36 -2.569 3.706 6.052 1.00 15.00 N ATOM 437 CA SER A 36 -1.675 3.388 4.950 1.00 15.00 C ATOM 438 C SER A 36 -0.654 2.349 5.395 1.00 15.00 C ATOM 439 O SER A 36 0.123 2.589 6.316 1.00 15.00 O ATOM 440 CB SER A 36 -0.969 4.656 4.464 1.00 15.00 C ATOM 441 OG SER A 36 -0.122 4.384 3.359 1.00 15.00 O ATOM 0 H SER A 36 -2.233 4.448 6.665 1.00 15.00 H new ATOM 0 HA SER A 36 -2.257 2.977 4.125 1.00 15.00 H new ATOM 0 HB2 SER A 36 -1.711 5.402 4.181 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.383 5.083 5.278 1.00 15.00 H new ATOM 0 HG SER A 36 0.314 5.212 3.069 1.00 15.00 H new ATOM 447 N GLN A 37 -0.656 1.196 4.743 1.00 15.00 N ATOM 448 CA GLN A 37 0.214 0.110 5.158 1.00 15.00 C ATOM 449 C GLN A 37 1.543 0.131 4.407 1.00 15.00 C ATOM 450 O GLN A 37 1.582 0.233 3.198 1.00 15.00 O ATOM 451 CB GLN A 37 -0.471 -1.253 4.962 1.00 15.00 C ATOM 452 CG GLN A 37 -0.622 -1.673 3.514 1.00 15.00 C ATOM 453 CD GLN A 37 -0.832 -3.162 3.362 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.372 -3.706 2.252 1.00 15.00 O flip ATOM 455 NE2 GLN A 37 -1.395 -3.819 4.236 1.00 15.00 N flip ATOM 0 H GLN A 37 -1.243 0.991 3.934 1.00 15.00 H new ATOM 0 HA GLN A 37 0.418 0.256 6.219 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.103 -2.014 5.491 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.458 -1.220 5.423 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.466 -1.143 3.072 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.268 -1.376 2.958 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.736 -3.359 5.080 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.521 -4.824 4.117 1.00 15.00 H new ATOM 464 N TRP A 38 2.606 0.070 5.180 1.00 15.00 N ATOM 465 CA TRP A 38 3.968 -0.304 4.754 1.00 15.00 C ATOM 466 C TRP A 38 4.097 -1.568 3.863 1.00 15.00 C ATOM 467 O TRP A 38 5.178 -1.886 3.363 1.00 15.00 O ATOM 468 CB TRP A 38 4.861 -0.423 5.974 1.00 15.00 C ATOM 469 CG TRP A 38 5.574 0.844 6.342 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.603 1.526 7.523 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.420 1.552 5.466 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.523 2.551 7.444 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.019 2.580 6.170 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.740 1.379 4.145 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.942 3.406 5.563 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.614 2.185 3.543 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.218 3.175 4.230 1.00 15.00 C ATOM 0 H TRP A 38 2.558 0.288 6.175 1.00 15.00 H new ATOM 0 HA TRP A 38 4.286 0.505 4.097 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.257 -0.746 6.822 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.600 -1.203 5.794 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.998 1.298 8.388 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.787 3.178 8.204 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.278 0.580 3.585 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.429 4.201 6.108 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.840 2.044 2.496 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.936 3.804 3.725 1.00 15.00 H new ATOM 488 N GLU A 39 3.012 -2.276 3.713 1.00 15.00 N ATOM 489 CA GLU A 39 2.970 -3.729 3.543 1.00 15.00 C ATOM 490 C GLU A 39 2.712 -4.147 2.097 1.00 15.00 C ATOM 491 O GLU A 39 2.527 -3.313 1.222 1.00 15.00 O ATOM 492 CB GLU A 39 1.954 -4.367 4.487 1.00 15.00 C ATOM 493 CG GLU A 39 2.310 -4.195 5.953 1.00 15.00 C ATOM 494 CD GLU A 39 3.708 -4.690 6.268 1.00 15.00 C ATOM 495 OE1 GLU A 39 3.892 -5.914 6.409 1.00 15.00 O ATOM 496 OE2 GLU A 39 4.632 -3.857 6.371 1.00 15.00 O1- ATOM 0 H GLU A 39 2.085 -1.851 3.703 1.00 15.00 H new ATOM 0 HA GLU A 39 3.961 -4.100 3.804 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.973 -3.929 4.304 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.876 -5.430 4.261 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.231 -3.142 6.223 1.00 15.00 H new ATOM 0 HG3 GLU A 39 1.589 -4.736 6.566 1.00 15.00 H new ATOM 503 N ARG A 40 3.008 -5.390 1.790 1.00 15.00 N ATOM 504 CA ARG A 40 2.469 -5.983 0.570 1.00 15.00 C ATOM 505 C ARG A 40 1.602 -7.192 0.910 1.00 15.00 C ATOM 506 O ARG A 40 2.081 -8.167 1.488 1.00 15.00 O ATOM 507 CB ARG A 40 3.612 -6.383 -0.361 1.00 15.00 C ATOM 508 CG ARG A 40 3.182 -6.829 -1.746 1.00 15.00 C ATOM 509 CD ARG A 40 4.342 -7.474 -2.492 1.00 15.00 C ATOM 510 NE ARG A 40 5.617 -6.821 -2.192 1.00 15.00 N ATOM 511 CZ ARG A 40 6.242 -5.978 -3.008 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.728 -5.686 -4.195 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 7.393 -5.434 -2.634 1.00 15.00 N ATOM 0 H ARG A 40 3.603 -6.003 2.347 1.00 15.00 H new ATOM 0 HA ARG A 40 1.846 -5.248 0.061 1.00 15.00 H new ATOM 0 HB2 ARG A 40 4.292 -5.537 -0.462 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.176 -7.190 0.106 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.357 -7.537 -1.665 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.812 -5.973 -2.310 1.00 15.00 H new ATOM 0 HD2 ARG A 40 4.403 -8.529 -2.225 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.154 -7.427 -3.565 1.00 15.00 H new ATOM 0 HE ARG A 40 6.056 -7.027 -1.295 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.847 -6.109 -4.487 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.213 -5.038 -4.816 1.00 15.00 H new ATOM 0 HH21 ARG A 40 7.794 -5.663 -1.725 1.00 15.00 H new ATOM 0 HH22 ARG A 40 7.877 -4.787 -3.256 1.00 15.00 H new ATOM 527 N PRO A 41 0.301 -7.129 0.553 1.00 15.00 N ATOM 528 CA PRO A 41 -0.671 -8.191 0.856 1.00 15.00 C ATOM 529 C PRO A 41 -0.589 -9.370 -0.116 1.00 15.00 C ATOM 530 O PRO A 41 -1.103 -10.455 0.157 1.00 15.00 O ATOM 531 CB PRO A 41 -2.008 -7.467 0.684 1.00 15.00 C ATOM 532 CG PRO A 41 -1.737 -6.505 -0.418 1.00 15.00 C ATOM 533 CD PRO A 41 -0.340 -6.004 -0.174 1.00 15.00 C ATOM 0 HA PRO A 41 -0.506 -8.629 1.840 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.810 -8.159 0.426 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.310 -6.956 1.599 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.817 -6.989 -1.391 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.456 -5.685 -0.410 1.00 15.00 H new ATOM 0 HD2 PRO A 41 0.177 -5.781 -1.107 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.338 -5.089 0.418 1.00 15.00 H new ATOM 607 N PRO B 177 -2.703 9.853 0.771 1.00 15.00 N ATOM 608 CA PRO B 177 -1.757 8.744 0.852 1.00 15.00 C ATOM 609 C PRO B 177 -0.723 8.726 -0.267 1.00 15.00 C ATOM 610 O PRO B 177 -1.082 8.510 -1.418 1.00 15.00 O ATOM 611 CB PRO B 177 -2.633 7.494 0.659 1.00 15.00 C ATOM 612 CG PRO B 177 -4.007 7.967 0.288 1.00 15.00 C ATOM 613 CD PRO B 177 -3.975 9.459 0.144 1.00 15.00 C ATOM 0 HA PRO B 177 -1.205 8.810 1.790 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.223 6.854 -0.122 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.664 6.901 1.573 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.328 7.503 -0.645 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.727 7.676 1.053 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -4.013 9.759 -0.903 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.826 9.926 0.641 1.00 15.00 H new ATOM 621 N GLU B 178 0.525 9.097 0.049 1.00 15.00 N ATOM 622 CA GLU B 178 1.701 8.591 -0.679 1.00 15.00 C ATOM 623 C GLU B 178 2.925 8.557 0.249 1.00 15.00 C ATOM 624 O GLU B 178 3.101 9.475 1.051 1.00 15.00 O ATOM 625 CB GLU B 178 2.011 9.400 -1.955 1.00 15.00 C ATOM 626 CG GLU B 178 2.386 8.560 -3.155 1.00 15.00 C ATOM 627 CD GLU B 178 3.047 9.360 -4.258 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.383 10.234 -4.853 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 4.237 9.112 -4.546 1.00 15.00 O ATOM 0 H GLU B 178 0.748 9.746 0.804 1.00 15.00 H new ATOM 0 HA GLU B 178 1.463 7.578 -1.003 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.139 10.003 -2.208 1.00 15.00 H new ATOM 0 HB3 GLU B 178 2.826 10.091 -1.742 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.060 7.764 -2.838 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.490 8.080 -3.549 1.00 15.00 H new ATOM 653 N PRO B 180 5.222 6.425 2.809 1.00 15.00 N ATOM 654 CA PRO B 180 5.305 6.299 4.281 1.00 15.00 C ATOM 655 C PRO B 180 6.724 6.378 4.914 1.00 15.00 C ATOM 656 O PRO B 180 6.796 6.400 6.145 1.00 15.00 O ATOM 657 CB PRO B 180 4.855 4.853 4.565 1.00 15.00 C ATOM 658 CG PRO B 180 4.982 4.116 3.274 1.00 15.00 C ATOM 659 CD PRO B 180 5.225 5.113 2.168 1.00 15.00 C ATOM 0 HA PRO B 180 4.725 7.124 4.696 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.475 4.397 5.336 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.827 4.829 4.927 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.804 3.402 3.326 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.076 3.544 3.075 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.176 4.922 1.671 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.449 5.048 1.405 1.00 15.00 H new ATOM 667 N PRO B 181 7.872 6.386 4.153 1.00 15.00 N ATOM 668 CA PRO B 181 9.146 5.869 4.681 1.00 15.00 C ATOM 669 C PRO B 181 9.589 6.547 5.984 1.00 15.00 C ATOM 670 O PRO B 181 9.251 7.708 6.237 1.00 15.00 O ATOM 671 CB PRO B 181 10.162 6.168 3.574 1.00 15.00 C ATOM 672 CG PRO B 181 9.546 7.262 2.799 1.00 15.00 C ATOM 673 CD PRO B 181 8.084 6.966 2.818 1.00 15.00 C ATOM 0 HA PRO B 181 9.053 4.812 4.929 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.125 6.467 3.988 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.341 5.291 2.951 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.759 8.233 3.247 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.931 7.290 1.780 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.489 7.868 2.672 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.805 6.269 2.028 1.00 15.00 H new