USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -94:sc= 0.543 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.47! C(o=-4.9!,f=-6.7!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 169:sc= 0 (180deg=-0.145) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0728 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0725 USER MOD Single : A 12 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.9!) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0335) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.0679 (180deg=-0.13) USER MOD Single : A 20 THR OG1 : rot 100:sc= 0.103 USER MOD Single : A 21 THR OG1 : rot 60:sc= 0.793 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.515 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.756 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.744 -6.352 3.232 1.00 0.00 N ATOM 2 CA ALA A 1 -20.620 -7.439 4.237 1.00 0.00 C ATOM 3 C ALA A 1 -19.332 -7.297 5.041 1.00 0.00 C ATOM 4 O ALA A 1 -19.347 -7.341 6.271 1.00 0.00 O ATOM 5 CB ALA A 1 -20.667 -8.798 3.554 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.629 -6.472 2.698 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.753 -5.431 3.716 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.937 -6.391 2.577 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.461 -7.360 4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.575 -9.585 4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.615 -8.908 3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.845 -8.876 2.843 1.00 0.00 H new ATOM 13 N MET A 2 -18.217 -7.125 4.337 1.00 0.00 N ATOM 14 CA MET A 2 -16.920 -6.976 4.985 1.00 0.00 C ATOM 15 C MET A 2 -16.106 -5.868 4.324 1.00 0.00 C ATOM 16 O MET A 2 -16.167 -5.680 3.109 1.00 0.00 O ATOM 17 CB MET A 2 -16.145 -8.294 4.933 1.00 0.00 C ATOM 18 CG MET A 2 -16.581 -9.298 5.988 1.00 0.00 C ATOM 19 SD MET A 2 -16.181 -10.997 5.537 1.00 0.00 S ATOM 20 CE MET A 2 -14.411 -10.875 5.293 1.00 0.00 C ATOM 0 H MET A 2 -18.187 -7.086 3.318 1.00 0.00 H new ATOM 0 HA MET A 2 -17.092 -6.705 6.027 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.269 -8.740 3.946 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.082 -8.086 5.058 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.101 -9.055 6.936 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.656 -9.211 6.144 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.987 -11.875 5.202 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.207 -10.310 4.383 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.961 -10.366 6.145 1.00 0.00 H new ATOM 30 N ASP A 3 -15.344 -5.138 5.132 1.00 0.00 N ATOM 31 CA ASP A 3 -14.517 -4.049 4.626 1.00 0.00 C ATOM 32 C ASP A 3 -13.115 -4.544 4.284 1.00 0.00 C ATOM 33 O ASP A 3 -12.357 -4.949 5.166 1.00 0.00 O ATOM 34 CB ASP A 3 -14.436 -2.921 5.656 1.00 0.00 C ATOM 35 CG ASP A 3 -15.685 -2.063 5.674 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.571 -0.843 5.434 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.779 -2.611 5.927 1.00 0.00 O ATOM 0 H ASP A 3 -15.282 -5.281 6.140 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.980 -3.667 3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.278 -3.348 6.646 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.571 -2.294 5.437 1.00 0.00 H new ATOM 42 N CYS A 4 -12.777 -4.507 3.000 1.00 0.00 N ATOM 43 CA CYS A 4 -11.466 -4.952 2.541 1.00 0.00 C ATOM 44 C CYS A 4 -10.577 -3.763 2.186 1.00 0.00 C ATOM 45 O CYS A 4 -9.351 -3.858 2.234 1.00 0.00 O ATOM 46 CB CYS A 4 -11.609 -5.871 1.326 1.00 0.00 C ATOM 47 SG CYS A 4 -12.055 -7.590 1.736 1.00 0.00 S ATOM 0 H CYS A 4 -13.393 -4.173 2.258 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.997 -5.505 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.368 -5.460 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.669 -5.873 0.774 1.00 0.00 H new ATOM 52 N THR A 5 -11.201 -2.646 1.822 1.00 0.00 N ATOM 53 CA THR A 5 -10.460 -1.445 1.452 1.00 0.00 C ATOM 54 C THR A 5 -9.588 -1.714 0.232 1.00 0.00 C ATOM 55 O THR A 5 -8.368 -1.567 0.278 1.00 0.00 O ATOM 56 CB THR A 5 -9.599 -0.966 2.622 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.164 -1.368 3.858 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.428 0.537 2.663 1.00 0.00 C ATOM 0 H THR A 5 -12.215 -2.548 1.776 1.00 0.00 H new ATOM 0 HA THR A 5 -11.176 -0.661 1.204 1.00 0.00 H new ATOM 0 HB THR A 5 -8.621 -1.423 2.467 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.598 -1.054 4.594 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.807 0.809 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.949 0.874 1.744 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.404 1.012 2.758 1.00 0.00 H new ATOM 66 N THR A 6 -10.230 -2.112 -0.858 1.00 0.00 N ATOM 67 CA THR A 6 -9.523 -2.411 -2.099 1.00 0.00 C ATOM 68 C THR A 6 -8.718 -1.208 -2.577 1.00 0.00 C ATOM 69 O THR A 6 -9.280 -0.183 -2.963 1.00 0.00 O ATOM 70 CB THR A 6 -10.512 -2.845 -3.181 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.789 -2.275 -2.953 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.687 -4.346 -3.262 1.00 0.00 C ATOM 0 H THR A 6 -11.241 -2.236 -0.909 1.00 0.00 H new ATOM 0 HA THR A 6 -8.829 -3.228 -1.902 1.00 0.00 H new ATOM 0 HB THR A 6 -10.086 -2.493 -4.120 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.407 -2.564 -3.657 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.401 -4.587 -4.049 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.728 -4.813 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.058 -4.721 -2.308 1.00 0.00 H new ATOM 80 N GLY A 7 -7.397 -1.345 -2.549 1.00 0.00 N ATOM 81 CA GLY A 7 -6.527 -0.268 -2.982 1.00 0.00 C ATOM 82 C GLY A 7 -5.106 -0.741 -3.227 1.00 0.00 C ATOM 83 O GLY A 7 -4.740 -1.843 -2.819 1.00 0.00 O ATOM 0 H GLY A 7 -6.912 -2.185 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.924 0.172 -3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.521 0.518 -2.227 1.00 0.00 H new ATOM 87 N PRO A 8 -4.275 0.073 -3.898 1.00 0.00 N ATOM 88 CA PRO A 8 -2.885 -0.287 -4.192 1.00 0.00 C ATOM 89 C PRO A 8 -2.104 -0.673 -2.935 1.00 0.00 C ATOM 90 O PRO A 8 -1.139 -1.434 -3.007 1.00 0.00 O ATOM 91 CB PRO A 8 -2.302 0.978 -4.843 1.00 0.00 C ATOM 92 CG PRO A 8 -3.285 2.067 -4.562 1.00 0.00 C ATOM 93 CD PRO A 8 -4.622 1.400 -4.427 1.00 0.00 C ATOM 0 HA PRO A 8 -2.822 -1.164 -4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.323 1.217 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.167 0.840 -5.916 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.023 2.602 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.295 2.800 -5.369 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.279 1.946 -3.750 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.138 1.331 -5.385 1.00 0.00 H new ATOM 101 N CYS A 9 -2.536 -0.164 -1.780 1.00 0.00 N ATOM 102 CA CYS A 9 -1.880 -0.483 -0.509 1.00 0.00 C ATOM 103 C CYS A 9 -2.603 -1.634 0.192 1.00 0.00 C ATOM 104 O CYS A 9 -2.441 -1.842 1.395 1.00 0.00 O ATOM 105 CB CYS A 9 -1.848 0.746 0.409 1.00 0.00 C ATOM 106 SG CYS A 9 -0.176 1.250 0.944 1.00 0.00 S ATOM 0 H CYS A 9 -3.333 0.467 -1.697 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.855 -0.786 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.317 1.583 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.451 0.539 1.293 1.00 0.00 H new ATOM 111 N CYS A 10 -3.406 -2.374 -0.570 1.00 0.00 N ATOM 112 CA CYS A 10 -4.163 -3.499 -0.033 1.00 0.00 C ATOM 113 C CYS A 10 -3.865 -4.773 -0.819 1.00 0.00 C ATOM 114 O CYS A 10 -4.124 -4.842 -2.020 1.00 0.00 O ATOM 115 CB CYS A 10 -5.662 -3.192 -0.096 1.00 0.00 C ATOM 116 SG CYS A 10 -6.563 -3.495 1.459 1.00 0.00 S ATOM 0 H CYS A 10 -3.548 -2.212 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.866 -3.653 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.794 -2.148 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.111 -3.796 -0.885 1.00 0.00 H new ATOM 121 N ARG A 11 -3.327 -5.780 -0.139 1.00 0.00 N ATOM 122 CA ARG A 11 -3.007 -7.046 -0.791 1.00 0.00 C ATOM 123 C ARG A 11 -4.269 -7.679 -1.377 1.00 0.00 C ATOM 124 O ARG A 11 -4.621 -7.425 -2.528 1.00 0.00 O ATOM 125 CB ARG A 11 -2.325 -7.998 0.199 1.00 0.00 C ATOM 126 CG ARG A 11 -2.090 -9.394 -0.356 1.00 0.00 C ATOM 127 CD ARG A 11 -1.118 -10.181 0.508 1.00 0.00 C ATOM 128 NE ARG A 11 -1.455 -11.601 0.558 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.314 -12.434 -0.471 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.842 -11.993 -1.630 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.645 -13.711 -0.340 1.00 0.00 N ATOM 0 H ARG A 11 -3.105 -5.746 0.856 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.314 -6.853 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.368 -7.571 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.937 -8.073 1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.039 -9.927 -0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.700 -9.322 -1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.108 -10.062 0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.119 -9.773 1.519 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.820 -11.977 1.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.585 -11.012 -1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.736 -12.635 -2.415 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.008 -14.055 0.549 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.537 -14.349 -1.128 1.00 0.00 H new ATOM 145 N GLN A 12 -4.954 -8.489 -0.578 1.00 0.00 N ATOM 146 CA GLN A 12 -6.182 -9.140 -1.017 1.00 0.00 C ATOM 147 C GLN A 12 -7.367 -8.644 -0.194 1.00 0.00 C ATOM 148 O GLN A 12 -8.502 -8.621 -0.669 1.00 0.00 O ATOM 149 CB GLN A 12 -6.055 -10.659 -0.892 1.00 0.00 C ATOM 150 CG GLN A 12 -6.866 -11.424 -1.926 1.00 0.00 C ATOM 151 CD GLN A 12 -7.125 -12.861 -1.516 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.052 -13.205 -0.336 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.430 -13.708 -2.492 1.00 0.00 N ATOM 0 H GLN A 12 -4.679 -8.711 0.379 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.351 -8.889 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.005 -10.937 -0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.375 -10.961 0.105 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.818 -10.917 -2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.337 -11.411 -2.879 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.479 -13.379 -3.456 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.615 -14.688 -2.278 1.00 0.00 H new ATOM 162 N CYS A 13 -7.083 -8.244 1.044 1.00 0.00 N ATOM 163 CA CYS A 13 -8.106 -7.739 1.956 1.00 0.00 C ATOM 164 C CYS A 13 -7.502 -7.467 3.333 1.00 0.00 C ATOM 165 O CYS A 13 -8.131 -7.722 4.360 1.00 0.00 O ATOM 166 CB CYS A 13 -9.262 -8.738 2.083 1.00 0.00 C ATOM 167 SG CYS A 13 -10.656 -8.145 3.098 1.00 0.00 S ATOM 0 H CYS A 13 -6.143 -8.261 1.441 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.495 -6.807 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.630 -8.979 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.881 -9.664 2.514 1.00 0.00 H new ATOM 172 N LYS A 14 -6.276 -6.952 3.349 1.00 0.00 N ATOM 173 CA LYS A 14 -5.595 -6.653 4.602 1.00 0.00 C ATOM 174 C LYS A 14 -4.546 -5.567 4.403 1.00 0.00 C ATOM 175 O LYS A 14 -3.597 -5.738 3.638 1.00 0.00 O ATOM 176 CB LYS A 14 -4.940 -7.915 5.164 1.00 0.00 C ATOM 177 CG LYS A 14 -5.852 -8.722 6.073 1.00 0.00 C ATOM 178 CD LYS A 14 -5.133 -9.925 6.659 1.00 0.00 C ATOM 179 CE LYS A 14 -5.552 -10.178 8.098 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.016 -10.425 8.215 1.00 0.00 N ATOM 0 H LYS A 14 -5.737 -6.734 2.511 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.337 -6.290 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.616 -8.546 4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.045 -7.633 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.217 -8.087 6.880 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.724 -9.056 5.511 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.347 -10.807 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.056 -9.763 6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.007 -11.037 8.489 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.278 -9.320 8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.246 -10.693 9.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.535 -9.560 7.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.291 -11.195 7.572 1.00 0.00 H new ATOM 194 N LEU A 15 -4.725 -4.448 5.099 1.00 0.00 N ATOM 195 CA LEU A 15 -3.798 -3.325 5.008 1.00 0.00 C ATOM 196 C LEU A 15 -2.351 -3.798 5.085 1.00 0.00 C ATOM 197 O LEU A 15 -1.907 -4.307 6.115 1.00 0.00 O ATOM 198 CB LEU A 15 -4.077 -2.322 6.129 1.00 0.00 C ATOM 199 CG LEU A 15 -3.787 -0.863 5.781 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.215 0.052 6.919 1.00 0.00 C ATOM 201 CD2 LEU A 15 -2.309 -0.678 5.467 1.00 0.00 C ATOM 0 H LEU A 15 -5.508 -4.295 5.735 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.948 -2.841 4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.124 -2.409 6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.480 -2.597 6.999 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.363 -0.596 4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.001 1.087 6.654 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.284 -0.063 7.096 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.667 -0.211 7.824 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.117 0.366 5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.714 -0.961 6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.036 -1.307 4.619 1.00 0.00 H new ATOM 213 N LYS A 16 -1.619 -3.629 3.988 1.00 0.00 N ATOM 214 CA LYS A 16 -0.222 -4.041 3.931 1.00 0.00 C ATOM 215 C LYS A 16 0.557 -3.486 5.123 1.00 0.00 C ATOM 216 O LYS A 16 0.310 -2.365 5.566 1.00 0.00 O ATOM 217 CB LYS A 16 0.419 -3.570 2.624 1.00 0.00 C ATOM 218 CG LYS A 16 0.268 -4.560 1.481 1.00 0.00 C ATOM 219 CD LYS A 16 0.387 -3.874 0.130 1.00 0.00 C ATOM 220 CE LYS A 16 0.150 -4.848 -1.013 1.00 0.00 C ATOM 221 NZ LYS A 16 1.024 -4.556 -2.182 1.00 0.00 N ATOM 0 H LYS A 16 -1.971 -3.210 3.127 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.188 -5.130 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.028 -2.620 2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.479 -3.385 2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.031 -5.334 1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.700 -5.057 1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.334 -3.059 0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.378 -3.431 0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.334 -5.865 -0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.895 -4.800 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.708 -5.115 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.969 -3.543 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.007 -4.806 -1.952 1.00 0.00 H new ATOM 235 N PRO A 17 1.510 -4.265 5.664 1.00 0.00 N ATOM 236 CA PRO A 17 2.318 -3.840 6.813 1.00 0.00 C ATOM 237 C PRO A 17 3.180 -2.621 6.502 1.00 0.00 C ATOM 238 O PRO A 17 3.974 -2.635 5.562 1.00 0.00 O ATOM 239 CB PRO A 17 3.202 -5.058 7.107 1.00 0.00 C ATOM 240 CG PRO A 17 3.212 -5.844 5.841 1.00 0.00 C ATOM 241 CD PRO A 17 1.872 -5.616 5.204 1.00 0.00 C ATOM 0 HA PRO A 17 1.693 -3.539 7.654 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.210 -4.755 7.391 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.802 -5.646 7.933 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.018 -5.516 5.184 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.375 -6.903 6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.928 -5.670 4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.142 -6.360 5.523 1.00 0.00 H new ATOM 249 N ALA A 18 3.018 -1.567 7.301 1.00 0.00 N ATOM 250 CA ALA A 18 3.780 -0.335 7.120 1.00 0.00 C ATOM 251 C ALA A 18 5.257 -0.624 6.865 1.00 0.00 C ATOM 252 O ALA A 18 5.792 -1.631 7.329 1.00 0.00 O ATOM 253 CB ALA A 18 3.623 0.564 8.337 1.00 0.00 C ATOM 0 H ALA A 18 2.363 -1.543 8.082 1.00 0.00 H new ATOM 0 HA ALA A 18 3.383 0.177 6.243 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.196 1.479 8.190 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.570 0.813 8.472 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.990 0.045 9.223 1.00 0.00 H new ATOM 259 N GLY A 19 5.910 0.264 6.121 1.00 0.00 N ATOM 260 CA GLY A 19 7.316 0.082 5.814 1.00 0.00 C ATOM 261 C GLY A 19 7.547 -0.991 4.769 1.00 0.00 C ATOM 262 O GLY A 19 8.660 -1.495 4.622 1.00 0.00 O ATOM 0 H GLY A 19 5.490 1.105 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.732 1.025 5.460 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.853 -0.181 6.725 1.00 0.00 H new ATOM 266 N THR A 20 6.492 -1.340 4.039 1.00 0.00 N ATOM 267 CA THR A 20 6.583 -2.358 3.000 1.00 0.00 C ATOM 268 C THR A 20 6.031 -1.827 1.682 1.00 0.00 C ATOM 269 O THR A 20 4.869 -1.429 1.599 1.00 0.00 O ATOM 270 CB THR A 20 5.818 -3.615 3.421 1.00 0.00 C ATOM 271 OG1 THR A 20 6.361 -4.154 4.614 1.00 0.00 O ATOM 272 CG2 THR A 20 5.834 -4.709 2.375 1.00 0.00 C ATOM 0 H THR A 20 5.564 -0.932 4.149 1.00 0.00 H new ATOM 0 HA THR A 20 7.633 -2.614 2.860 1.00 0.00 H new ATOM 0 HB THR A 20 4.787 -3.290 3.564 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.812 -3.877 5.377 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.273 -5.570 2.740 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.377 -4.341 1.457 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.864 -5.005 2.174 1.00 0.00 H new ATOM 280 N THR A 21 6.872 -1.821 0.651 1.00 0.00 N ATOM 281 CA THR A 21 6.466 -1.336 -0.663 1.00 0.00 C ATOM 282 C THR A 21 5.170 -1.998 -1.110 1.00 0.00 C ATOM 283 O THR A 21 5.053 -3.224 -1.119 1.00 0.00 O ATOM 284 CB THR A 21 7.565 -1.594 -1.687 1.00 0.00 C ATOM 285 OG1 THR A 21 7.174 -1.140 -2.971 1.00 0.00 O ATOM 286 CG2 THR A 21 7.922 -3.052 -1.802 1.00 0.00 C ATOM 0 H THR A 21 7.837 -2.146 0.701 1.00 0.00 H new ATOM 0 HA THR A 21 6.296 -0.262 -0.589 1.00 0.00 H new ATOM 0 HB THR A 21 8.437 -1.045 -1.331 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.991 -0.178 -2.936 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.709 -3.176 -2.545 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.273 -3.418 -0.837 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.042 -3.619 -2.107 1.00 0.00 H new ATOM 294 N CYS A 22 4.198 -1.174 -1.469 1.00 0.00 N ATOM 295 CA CYS A 22 2.899 -1.661 -1.907 1.00 0.00 C ATOM 296 C CYS A 22 2.755 -1.547 -3.417 1.00 0.00 C ATOM 297 O CYS A 22 2.187 -2.425 -4.068 1.00 0.00 O ATOM 298 CB CYS A 22 1.798 -0.851 -1.234 1.00 0.00 C ATOM 299 SG CYS A 22 1.945 0.943 -1.510 1.00 0.00 S ATOM 0 H CYS A 22 4.285 -0.158 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 22 2.815 -2.711 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.830 -1.190 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.816 -1.048 -0.162 1.00 0.00 H new ATOM 304 N TRP A 23 3.257 -0.449 -3.965 1.00 0.00 N ATOM 305 CA TRP A 23 3.171 -0.202 -5.394 1.00 0.00 C ATOM 306 C TRP A 23 4.328 -0.841 -6.148 1.00 0.00 C ATOM 307 O TRP A 23 4.156 -1.851 -6.830 1.00 0.00 O ATOM 308 CB TRP A 23 3.137 1.301 -5.666 1.00 0.00 C ATOM 309 CG TRP A 23 2.298 1.664 -6.847 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.862 0.825 -7.828 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.795 2.960 -7.171 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.115 1.522 -8.745 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.059 2.834 -8.362 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.894 4.216 -6.569 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.426 3.915 -8.961 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.266 5.290 -7.167 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.539 5.132 -8.353 1.00 0.00 C ATOM 0 H TRP A 23 3.729 0.286 -3.438 1.00 0.00 H new ATOM 0 HA TRP A 23 2.248 -0.658 -5.753 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.754 1.815 -4.784 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.154 1.658 -5.827 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.073 -0.233 -7.877 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.674 1.127 -9.575 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.451 4.345 -5.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.136 3.797 -9.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.337 6.267 -6.713 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.057 5.991 -8.796 1.00 0.00 H new ATOM 328 N LYS A 24 5.504 -0.242 -6.030 1.00 0.00 N ATOM 329 CA LYS A 24 6.687 -0.748 -6.710 1.00 0.00 C ATOM 330 C LYS A 24 6.448 -0.848 -8.216 1.00 0.00 C ATOM 331 O LYS A 24 7.106 -1.625 -8.908 1.00 0.00 O ATOM 332 CB LYS A 24 7.073 -2.117 -6.148 1.00 0.00 C ATOM 333 CG LYS A 24 8.573 -2.317 -6.006 1.00 0.00 C ATOM 334 CD LYS A 24 9.292 -2.101 -7.328 1.00 0.00 C ATOM 335 CE LYS A 24 10.789 -2.326 -7.191 1.00 0.00 C ATOM 336 NZ LYS A 24 11.513 -2.040 -8.460 1.00 0.00 N ATOM 0 H LYS A 24 5.664 0.595 -5.470 1.00 0.00 H new ATOM 0 HA LYS A 24 7.505 -0.049 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.604 -2.245 -5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.672 -2.894 -6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.964 -1.625 -5.261 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.774 -3.325 -5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.888 -2.781 -8.078 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.106 -1.087 -7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.181 -1.689 -6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.975 -3.357 -6.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.531 -2.206 -8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.158 -2.666 -9.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.357 -1.049 -8.733 1.00 0.00 H new ATOM 350 N THR A 25 5.502 -0.054 -8.720 1.00 0.00 N ATOM 351 CA THR A 25 5.181 -0.054 -10.144 1.00 0.00 C ATOM 352 C THR A 25 6.436 0.202 -10.977 1.00 0.00 C ATOM 353 O THR A 25 7.473 0.599 -10.445 1.00 0.00 O ATOM 354 CB THR A 25 4.116 1.004 -10.455 1.00 0.00 C ATOM 355 OG1 THR A 25 3.774 0.986 -11.830 1.00 0.00 O ATOM 356 CG2 THR A 25 4.552 2.407 -10.107 1.00 0.00 C ATOM 0 H THR A 25 4.947 0.595 -8.163 1.00 0.00 H new ATOM 0 HA THR A 25 4.784 -1.035 -10.404 1.00 0.00 H new ATOM 0 HB THR A 25 3.259 0.742 -9.835 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.092 1.667 -12.006 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.753 3.107 -10.351 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.772 2.466 -9.041 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.445 2.662 -10.677 1.00 0.00 H new ATOM 364 N SER A 26 6.338 -0.032 -12.281 1.00 0.00 N ATOM 365 CA SER A 26 7.471 0.168 -13.180 1.00 0.00 C ATOM 366 C SER A 26 7.577 1.626 -13.619 1.00 0.00 C ATOM 367 O SER A 26 7.572 1.927 -14.813 1.00 0.00 O ATOM 368 CB SER A 26 7.340 -0.740 -14.405 1.00 0.00 C ATOM 369 OG SER A 26 7.498 -2.103 -14.050 1.00 0.00 O ATOM 0 H SER A 26 5.488 -0.360 -12.739 1.00 0.00 H new ATOM 0 HA SER A 26 8.381 -0.090 -12.638 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.364 -0.593 -14.868 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.090 -0.465 -15.147 1.00 0.00 H new ATOM 0 HG SER A 26 7.408 -2.662 -14.850 1.00 0.00 H new ATOM 375 N VAL A 27 7.678 2.528 -12.646 1.00 0.00 N ATOM 376 CA VAL A 27 7.791 3.955 -12.935 1.00 0.00 C ATOM 377 C VAL A 27 7.846 4.780 -11.650 1.00 0.00 C ATOM 378 O VAL A 27 8.523 5.806 -11.588 1.00 0.00 O ATOM 379 CB VAL A 27 6.612 4.451 -13.798 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.290 4.240 -13.075 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.797 5.915 -14.170 1.00 0.00 C ATOM 0 H VAL A 27 7.684 2.297 -11.653 1.00 0.00 H new ATOM 0 HA VAL A 27 8.721 4.089 -13.488 1.00 0.00 H new ATOM 0 HB VAL A 27 6.592 3.867 -14.718 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.472 4.597 -13.701 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.153 3.178 -12.869 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.296 4.794 -12.136 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.955 6.245 -14.778 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.847 6.517 -13.263 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.721 6.033 -14.736 1.00 0.00 H new ATOM 391 N SER A 28 7.123 4.328 -10.632 1.00 0.00 N ATOM 392 CA SER A 28 7.082 5.028 -9.351 1.00 0.00 C ATOM 393 C SER A 28 6.783 4.066 -8.204 1.00 0.00 C ATOM 394 O SER A 28 5.629 3.708 -7.970 1.00 0.00 O ATOM 395 CB SER A 28 6.019 6.127 -9.390 1.00 0.00 C ATOM 396 OG SER A 28 6.258 7.104 -8.391 1.00 0.00 O ATOM 0 H SER A 28 6.557 3.480 -10.667 1.00 0.00 H new ATOM 0 HA SER A 28 8.062 5.472 -9.179 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.016 6.600 -10.372 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.032 5.688 -9.245 1.00 0.00 H new ATOM 0 HG SER A 28 5.748 6.879 -7.585 1.00 0.00 H new ATOM 402 N SER A 29 7.824 3.659 -7.485 1.00 0.00 N ATOM 403 CA SER A 29 7.663 2.746 -6.357 1.00 0.00 C ATOM 404 C SER A 29 7.336 3.517 -5.083 1.00 0.00 C ATOM 405 O SER A 29 7.672 4.694 -4.958 1.00 0.00 O ATOM 406 CB SER A 29 8.934 1.918 -6.157 1.00 0.00 C ATOM 407 OG SER A 29 9.316 1.270 -7.358 1.00 0.00 O ATOM 0 H SER A 29 8.787 3.946 -7.662 1.00 0.00 H new ATOM 0 HA SER A 29 6.834 2.073 -6.578 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.743 2.564 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.769 1.175 -5.376 1.00 0.00 H new ATOM 0 HG SER A 29 10.132 0.749 -7.204 1.00 0.00 H new ATOM 413 N HIS A 30 6.673 2.851 -4.140 1.00 0.00 N ATOM 414 CA HIS A 30 6.300 3.490 -2.882 1.00 0.00 C ATOM 415 C HIS A 30 6.395 2.512 -1.717 1.00 0.00 C ATOM 416 O HIS A 30 6.884 1.393 -1.871 1.00 0.00 O ATOM 417 CB HIS A 30 4.878 4.051 -2.974 1.00 0.00 C ATOM 418 CG HIS A 30 4.701 5.055 -4.069 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.401 6.381 -3.836 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.784 4.921 -5.411 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.307 7.018 -4.990 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.536 6.154 -5.962 1.00 0.00 N ATOM 0 H HIS A 30 6.385 1.876 -4.223 1.00 0.00 H new ATOM 0 HA HIS A 30 6.999 4.307 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.181 3.228 -3.131 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.616 4.513 -2.022 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.272 6.804 -2.917 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.005 4.012 -5.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.081 8.067 -5.117 1.00 0.00 H new ATOM 431 N TYR A 31 5.924 2.945 -0.552 1.00 0.00 N ATOM 432 CA TYR A 31 5.951 2.115 0.646 1.00 0.00 C ATOM 433 C TYR A 31 4.680 2.307 1.464 1.00 0.00 C ATOM 434 O TYR A 31 4.322 3.433 1.811 1.00 0.00 O ATOM 435 CB TYR A 31 7.177 2.452 1.497 1.00 0.00 C ATOM 436 CG TYR A 31 8.361 1.548 1.236 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.423 0.278 1.794 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.414 1.964 0.431 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.502 -0.553 1.558 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.496 1.139 0.190 1.00 0.00 C ATOM 441 CZ TYR A 31 10.535 -0.118 0.755 1.00 0.00 C ATOM 442 OH TYR A 31 11.611 -0.942 0.517 1.00 0.00 O ATOM 0 H TYR A 31 5.517 3.870 -0.412 1.00 0.00 H new ATOM 0 HA TYR A 31 6.010 1.071 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.469 3.484 1.305 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.906 2.388 2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.615 -0.066 2.423 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.387 2.948 -0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.536 -1.538 2.000 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.307 1.477 -0.438 1.00 0.00 H new ATOM 0 HH TYR A 31 12.250 -0.485 -0.069 1.00 0.00 H new ATOM 452 N CYS A 32 4.002 1.206 1.778 1.00 0.00 N ATOM 453 CA CYS A 32 2.779 1.277 2.564 1.00 0.00 C ATOM 454 C CYS A 32 3.103 1.693 3.992 1.00 0.00 C ATOM 455 O CYS A 32 4.108 1.263 4.558 1.00 0.00 O ATOM 456 CB CYS A 32 2.050 -0.070 2.555 1.00 0.00 C ATOM 457 SG CYS A 32 0.227 0.057 2.539 1.00 0.00 S ATOM 0 H CYS A 32 4.277 0.263 1.502 1.00 0.00 H new ATOM 0 HA CYS A 32 2.122 2.023 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.370 -0.637 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.354 -0.640 3.433 1.00 0.00 H new ATOM 462 N THR A 33 2.256 2.534 4.568 1.00 0.00 N ATOM 463 CA THR A 33 2.461 3.006 5.931 1.00 0.00 C ATOM 464 C THR A 33 1.588 2.229 6.908 1.00 0.00 C ATOM 465 O THR A 33 1.337 2.680 8.025 1.00 0.00 O ATOM 466 CB THR A 33 2.151 4.501 6.028 1.00 0.00 C ATOM 467 OG1 THR A 33 0.752 4.723 6.031 1.00 0.00 O ATOM 468 CG2 THR A 33 2.742 5.311 4.895 1.00 0.00 C ATOM 0 H THR A 33 1.421 2.904 4.114 1.00 0.00 H new ATOM 0 HA THR A 33 3.506 2.843 6.194 1.00 0.00 H new ATOM 0 HB THR A 33 2.606 4.830 6.962 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.573 5.684 6.095 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.484 6.362 5.026 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.826 5.201 4.896 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.342 4.955 3.946 1.00 0.00 H new ATOM 476 N GLY A 34 1.125 1.055 6.478 1.00 0.00 N ATOM 477 CA GLY A 34 0.280 0.232 7.329 1.00 0.00 C ATOM 478 C GLY A 34 -0.825 1.024 8.008 1.00 0.00 C ATOM 479 O GLY A 34 -1.288 0.654 9.087 1.00 0.00 O ATOM 0 H GLY A 34 1.320 0.661 5.558 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.165 -0.563 6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.896 -0.248 8.089 1.00 0.00 H new ATOM 483 N ARG A 35 -1.245 2.117 7.377 1.00 0.00 N ATOM 484 CA ARG A 35 -2.298 2.964 7.929 1.00 0.00 C ATOM 485 C ARG A 35 -3.541 2.945 7.042 1.00 0.00 C ATOM 486 O ARG A 35 -4.660 3.126 7.523 1.00 0.00 O ATOM 487 CB ARG A 35 -1.794 4.400 8.087 1.00 0.00 C ATOM 488 CG ARG A 35 -0.971 4.620 9.346 1.00 0.00 C ATOM 489 CD ARG A 35 -1.120 6.039 9.868 1.00 0.00 C ATOM 490 NE ARG A 35 -1.059 6.095 11.327 1.00 0.00 N ATOM 491 CZ ARG A 35 0.058 5.917 12.029 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.207 5.672 11.411 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.026 5.984 13.353 1.00 0.00 N ATOM 0 H ARG A 35 -0.872 2.437 6.483 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.569 2.568 8.908 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.191 4.662 7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.648 5.077 8.098 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.284 3.914 10.115 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.079 4.417 9.136 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.332 6.664 9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.070 6.452 9.529 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.922 6.281 11.837 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.237 5.619 10.393 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.060 5.537 11.954 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.854 6.172 13.833 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.882 5.848 13.891 1.00 0.00 H new ATOM 507 N SER A 36 -3.338 2.723 5.748 1.00 0.00 N ATOM 508 CA SER A 36 -4.441 2.678 4.795 1.00 0.00 C ATOM 509 C SER A 36 -4.148 1.679 3.681 1.00 0.00 C ATOM 510 O SER A 36 -3.036 1.161 3.579 1.00 0.00 O ATOM 511 CB SER A 36 -4.687 4.065 4.201 1.00 0.00 C ATOM 512 OG SER A 36 -6.028 4.202 3.761 1.00 0.00 O ATOM 0 H SER A 36 -2.418 2.571 5.334 1.00 0.00 H new ATOM 0 HA SER A 36 -5.337 2.356 5.325 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.466 4.828 4.948 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.008 4.231 3.365 1.00 0.00 H new ATOM 0 HG SER A 36 -6.160 5.098 3.387 1.00 0.00 H new ATOM 518 N CYS A 37 -5.146 1.413 2.846 1.00 0.00 N ATOM 519 CA CYS A 37 -4.982 0.477 1.742 1.00 0.00 C ATOM 520 C CYS A 37 -4.796 1.217 0.420 1.00 0.00 C ATOM 521 O CYS A 37 -4.959 0.639 -0.654 1.00 0.00 O ATOM 522 CB CYS A 37 -6.185 -0.466 1.662 1.00 0.00 C ATOM 523 SG CYS A 37 -6.004 -1.969 2.679 1.00 0.00 S ATOM 0 H CYS A 37 -6.074 1.831 2.913 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.085 -0.114 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.079 0.071 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.339 -0.757 0.623 1.00 0.00 H new ATOM 528 N GLU A 38 -4.448 2.499 0.508 1.00 0.00 N ATOM 529 CA GLU A 38 -4.233 3.319 -0.680 1.00 0.00 C ATOM 530 C GLU A 38 -2.859 3.987 -0.640 1.00 0.00 C ATOM 531 O GLU A 38 -2.651 4.958 0.087 1.00 0.00 O ATOM 532 CB GLU A 38 -5.326 4.383 -0.796 1.00 0.00 C ATOM 533 CG GLU A 38 -6.729 3.840 -0.578 1.00 0.00 C ATOM 534 CD GLU A 38 -7.747 4.937 -0.332 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.469 6.098 -0.702 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.821 4.635 0.228 1.00 0.00 O ATOM 0 H GLU A 38 -4.309 2.992 1.390 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.276 2.667 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.133 5.171 -0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.272 4.841 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.030 3.259 -1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.723 3.158 0.272 1.00 0.00 H new ATOM 543 N CYS A 39 -1.925 3.454 -1.423 1.00 0.00 N ATOM 544 CA CYS A 39 -0.567 3.990 -1.479 1.00 0.00 C ATOM 545 C CYS A 39 -0.572 5.486 -1.786 1.00 0.00 C ATOM 546 O CYS A 39 -1.399 5.966 -2.561 1.00 0.00 O ATOM 547 CB CYS A 39 0.252 3.246 -2.537 1.00 0.00 C ATOM 548 SG CYS A 39 0.182 1.433 -2.383 1.00 0.00 S ATOM 0 H CYS A 39 -2.084 2.649 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.111 3.845 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.106 3.531 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.292 3.567 -2.470 1.00 0.00 H new ATOM 553 N PRO A 40 0.360 6.245 -1.181 1.00 0.00 N ATOM 554 CA PRO A 40 0.462 7.689 -1.395 1.00 0.00 C ATOM 555 C PRO A 40 1.089 8.028 -2.743 1.00 0.00 C ATOM 556 O PRO A 40 1.476 7.138 -3.500 1.00 0.00 O ATOM 557 CB PRO A 40 1.368 8.147 -0.253 1.00 0.00 C ATOM 558 CG PRO A 40 2.230 6.968 0.038 1.00 0.00 C ATOM 559 CD PRO A 40 1.388 5.751 -0.242 1.00 0.00 C ATOM 0 HA PRO A 40 -0.514 8.174 -1.405 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.964 9.012 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.787 8.439 0.622 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.123 6.975 -0.587 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.566 6.978 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.979 4.948 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.941 5.355 0.670 1.00 0.00 H new ATOM 567 N SER A 41 1.186 9.320 -3.037 1.00 0.00 N ATOM 568 CA SER A 41 1.767 9.774 -4.295 1.00 0.00 C ATOM 569 C SER A 41 3.227 10.175 -4.109 1.00 0.00 C ATOM 570 O SER A 41 3.708 11.114 -4.742 1.00 0.00 O ATOM 571 CB SER A 41 0.969 10.954 -4.853 1.00 0.00 C ATOM 572 OG SER A 41 1.069 11.015 -6.266 1.00 0.00 O ATOM 0 H SER A 41 0.870 10.070 -2.422 1.00 0.00 H new ATOM 0 HA SER A 41 1.725 8.947 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.077 10.859 -4.563 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.337 11.884 -4.419 1.00 0.00 H new ATOM 0 HG SER A 41 0.549 11.777 -6.598 1.00 0.00 H new ATOM 578 N TYR A 42 3.926 9.455 -3.238 1.00 0.00 N ATOM 579 CA TYR A 42 5.332 9.733 -2.971 1.00 0.00 C ATOM 580 C TYR A 42 6.054 8.472 -2.497 1.00 0.00 C ATOM 581 O TYR A 42 5.479 7.652 -1.781 1.00 0.00 O ATOM 582 CB TYR A 42 5.466 10.842 -1.924 1.00 0.00 C ATOM 583 CG TYR A 42 5.037 10.425 -0.535 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.864 9.642 0.261 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.807 10.814 -0.020 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.476 9.258 1.531 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.412 10.435 1.249 1.00 0.00 C ATOM 588 CZ TYR A 42 4.250 9.657 2.020 1.00 0.00 C ATOM 589 OH TYR A 42 3.861 9.277 3.284 1.00 0.00 O ATOM 0 H TYR A 42 3.542 8.675 -2.705 1.00 0.00 H new ATOM 0 HA TYR A 42 5.795 10.067 -3.900 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.504 11.173 -1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.869 11.698 -2.237 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.825 9.328 -0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.148 11.423 -0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.130 8.649 2.137 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.452 10.746 1.635 1.00 0.00 H new ATOM 0 HH TYR A 42 2.972 9.642 3.476 1.00 0.00 H new ATOM 599 N PRO A 43 7.327 8.299 -2.891 1.00 0.00 N ATOM 600 CA PRO A 43 8.121 7.130 -2.501 1.00 0.00 C ATOM 601 C PRO A 43 8.552 7.184 -1.039 1.00 0.00 C ATOM 602 O PRO A 43 8.764 8.261 -0.483 1.00 0.00 O ATOM 603 CB PRO A 43 9.338 7.211 -3.421 1.00 0.00 C ATOM 604 CG PRO A 43 9.488 8.663 -3.715 1.00 0.00 C ATOM 605 CD PRO A 43 8.093 9.226 -3.747 1.00 0.00 C ATOM 0 HA PRO A 43 7.558 6.202 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.229 6.810 -2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.185 6.635 -4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.090 9.156 -2.951 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.993 8.818 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.063 10.245 -3.362 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.696 9.256 -4.762 1.00 0.00 H new ATOM 613 N GLY A 44 8.679 6.014 -0.423 1.00 0.00 N ATOM 614 CA GLY A 44 9.084 5.949 0.969 1.00 0.00 C ATOM 615 C GLY A 44 10.566 5.674 1.130 1.00 0.00 C ATOM 616 O GLY A 44 11.048 4.601 0.767 1.00 0.00 O ATOM 0 H GLY A 44 8.509 5.109 -0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.837 6.890 1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.516 5.167 1.473 1.00 0.00 H new ATOM 620 N ASN A 45 11.291 6.646 1.674 1.00 0.00 N ATOM 621 CA ASN A 45 12.727 6.504 1.882 1.00 0.00 C ATOM 622 C ASN A 45 13.244 7.559 2.855 1.00 0.00 C ATOM 623 O ASN A 45 14.029 7.257 3.754 1.00 0.00 O ATOM 624 CB ASN A 45 13.470 6.615 0.549 1.00 0.00 C ATOM 625 CG ASN A 45 14.839 5.966 0.594 1.00 0.00 C ATOM 626 OD1 ASN A 45 15.695 6.349 1.393 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.054 4.978 -0.266 1.00 0.00 N ATOM 0 H ASN A 45 10.907 7.541 1.979 1.00 0.00 H new ATOM 0 HA ASN A 45 12.910 5.519 2.312 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.875 6.147 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.578 7.667 0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.957 4.504 -0.283 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.316 4.693 -0.910 1.00 0.00 H new ATOM 634 N GLY A 46 12.797 8.797 2.669 1.00 0.00 N ATOM 635 CA GLY A 46 13.225 9.877 3.538 1.00 0.00 C ATOM 636 C GLY A 46 12.090 10.816 3.898 1.00 0.00 C ATOM 637 O GLY A 46 11.267 10.448 4.763 1.00 0.00 O ATOM 638 OXT GLY A 46 12.024 11.919 3.315 1.00 0.00 O ATOM 0 H GLY A 46 12.147 9.071 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.650 9.458 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.018 10.442 3.047 1.00 0.00 H new TER 642 GLY A 46