USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 272 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 HIS : no HD1:sc= -0.0037 K(o=-0.0045,f=-1.4) USER MOD Set 1.2: A 22 THR OG1 : rot -92:sc=-0.000793 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00807 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= -0.133 (180deg=-0.96) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.205 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.3! C(o=-12!,f=-15!) USER MOD Single : A 29 SER OG : rot -32:sc= 0.194 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 42:sc= 0.606 USER MOD Single : A 33 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 35 GLN : amide:sc= -1.22 K(o=-1.2,f=-3.7) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.962 -8.160 -0.932 1.00 0.00 N ATOM 2 CA GLY A 1 -5.445 -9.514 -0.863 1.00 0.00 C ATOM 3 C GLY A 1 -3.954 -9.551 -0.596 1.00 0.00 C ATOM 4 O GLY A 1 -3.515 -9.381 0.542 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.985 -8.188 -1.116 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.786 -7.675 -0.029 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.486 -7.645 -1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.966 -10.059 -0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.656 -10.029 -1.800 1.00 0.00 H new ATOM 8 N SER A 2 -3.171 -9.776 -1.646 1.00 0.00 N ATOM 9 CA SER A 2 -1.720 -9.842 -1.519 1.00 0.00 C ATOM 10 C SER A 2 -1.041 -9.016 -2.607 1.00 0.00 C ATOM 11 O SER A 2 -1.364 -9.139 -3.788 1.00 0.00 O ATOM 12 CB SER A 2 -1.245 -11.294 -1.594 1.00 0.00 C ATOM 13 OG SER A 2 -1.237 -11.759 -2.932 1.00 0.00 O ATOM 0 H SER A 2 -3.518 -9.916 -2.595 1.00 0.00 H new ATOM 0 HA SER A 2 -1.446 -9.428 -0.549 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.243 -11.375 -1.172 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.897 -11.925 -0.990 1.00 0.00 H new ATOM 0 HG SER A 2 -0.928 -12.689 -2.953 1.00 0.00 H new ATOM 19 N SER A 3 -0.098 -8.172 -2.199 1.00 0.00 N ATOM 20 CA SER A 3 0.624 -7.322 -3.137 1.00 0.00 C ATOM 21 C SER A 3 1.573 -8.149 -4.000 1.00 0.00 C ATOM 22 O SER A 3 1.926 -9.274 -3.651 1.00 0.00 O ATOM 23 CB SER A 3 1.409 -6.247 -2.383 1.00 0.00 C ATOM 24 OG SER A 3 2.278 -6.826 -1.425 1.00 0.00 O ATOM 0 H SER A 3 0.183 -8.059 -1.225 1.00 0.00 H new ATOM 0 HA SER A 3 -0.105 -6.840 -3.788 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.987 -5.652 -3.090 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.716 -5.568 -1.886 1.00 0.00 H new ATOM 0 HG SER A 3 2.769 -6.118 -0.958 1.00 0.00 H new ATOM 30 N GLY A 4 1.982 -7.581 -5.131 1.00 0.00 N ATOM 31 CA GLY A 4 2.885 -8.278 -6.027 1.00 0.00 C ATOM 32 C GLY A 4 2.688 -7.877 -7.476 1.00 0.00 C ATOM 33 O GLY A 4 2.563 -8.732 -8.352 1.00 0.00 O ATOM 0 H GLY A 4 1.704 -6.650 -5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.914 -8.072 -5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.734 -9.353 -5.927 1.00 0.00 H new ATOM 37 N SER A 5 2.659 -6.573 -7.729 1.00 0.00 N ATOM 38 CA SER A 5 2.472 -6.060 -9.080 1.00 0.00 C ATOM 39 C SER A 5 3.776 -5.494 -9.633 1.00 0.00 C ATOM 40 O SER A 5 4.308 -4.511 -9.118 1.00 0.00 O ATOM 41 CB SER A 5 1.388 -4.979 -9.093 1.00 0.00 C ATOM 42 OG SER A 5 0.994 -4.666 -10.418 1.00 0.00 O ATOM 0 H SER A 5 2.763 -5.852 -7.015 1.00 0.00 H new ATOM 0 HA SER A 5 2.158 -6.888 -9.715 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.523 -5.320 -8.524 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.760 -4.081 -8.599 1.00 0.00 H new ATOM 0 HG SER A 5 0.300 -3.975 -10.398 1.00 0.00 H new ATOM 48 N SER A 6 4.286 -6.123 -10.689 1.00 0.00 N ATOM 49 CA SER A 6 5.530 -5.686 -11.310 1.00 0.00 C ATOM 50 C SER A 6 6.562 -5.303 -10.253 1.00 0.00 C ATOM 51 O SER A 6 7.233 -4.280 -10.367 1.00 0.00 O ATOM 52 CB SER A 6 5.271 -4.499 -12.239 1.00 0.00 C ATOM 53 OG SER A 6 6.274 -4.402 -13.235 1.00 0.00 O ATOM 0 H SER A 6 3.856 -6.936 -11.131 1.00 0.00 H new ATOM 0 HA SER A 6 5.926 -6.517 -11.894 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.295 -4.609 -12.711 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.242 -3.578 -11.657 1.00 0.00 H new ATOM 0 HG SER A 6 6.084 -3.636 -13.817 1.00 0.00 H new ATOM 59 N GLY A 7 6.680 -6.136 -9.222 1.00 0.00 N ATOM 60 CA GLY A 7 7.630 -5.868 -8.159 1.00 0.00 C ATOM 61 C GLY A 7 6.957 -5.415 -6.879 1.00 0.00 C ATOM 62 O GLY A 7 7.073 -6.067 -5.843 1.00 0.00 O ATOM 0 H GLY A 7 6.135 -6.990 -9.105 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.212 -6.768 -7.961 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.331 -5.101 -8.488 1.00 0.00 H new ATOM 66 N GLY A 8 6.248 -4.291 -6.951 1.00 0.00 N ATOM 67 CA GLY A 8 5.565 -3.769 -5.782 1.00 0.00 C ATOM 68 C GLY A 8 6.416 -2.785 -5.003 1.00 0.00 C ATOM 69 O GLY A 8 7.211 -2.046 -5.584 1.00 0.00 O ATOM 0 H GLY A 8 6.135 -3.734 -7.798 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.642 -3.279 -6.093 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.283 -4.596 -5.130 1.00 0.00 H new ATOM 73 N LEU A 9 6.249 -2.776 -3.685 1.00 0.00 N ATOM 74 CA LEU A 9 7.008 -1.873 -2.825 1.00 0.00 C ATOM 75 C LEU A 9 8.181 -2.601 -2.174 1.00 0.00 C ATOM 76 O LEU A 9 8.081 -3.764 -1.782 1.00 0.00 O ATOM 77 CB LEU A 9 6.099 -1.280 -1.748 1.00 0.00 C ATOM 78 CG LEU A 9 4.733 -0.781 -2.222 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.858 -0.411 -1.034 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.896 0.407 -3.158 1.00 0.00 C ATOM 0 H LEU A 9 5.596 -3.382 -3.189 1.00 0.00 H new ATOM 0 HA LEU A 9 7.402 -1.066 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.940 -2.036 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.623 -0.449 -1.276 1.00 0.00 H new ATOM 0 HG LEU A 9 4.243 -1.586 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.890 -0.058 -1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.714 -1.287 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.342 0.378 -0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.914 0.749 -3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.406 1.215 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.484 0.109 -4.026 1.00 0.00 H new ATOM 92 N PRO A 10 9.318 -1.901 -2.053 1.00 0.00 N ATOM 93 CA PRO A 10 10.531 -2.459 -1.447 1.00 0.00 C ATOM 94 C PRO A 10 10.383 -2.667 0.057 1.00 0.00 C ATOM 95 O PRO A 10 9.442 -2.184 0.686 1.00 0.00 O ATOM 96 CB PRO A 10 11.593 -1.396 -1.738 1.00 0.00 C ATOM 97 CG PRO A 10 10.829 -0.127 -1.890 1.00 0.00 C ATOM 98 CD PRO A 10 9.508 -0.510 -2.498 1.00 0.00 C ATOM 0 HA PRO A 10 10.773 -3.443 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.317 -1.327 -0.926 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.152 -1.632 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.688 0.362 -0.926 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.363 0.576 -2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.703 0.137 -2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.529 -0.435 -3.585 1.00 0.00 H new ATOM 106 N PRO A 11 11.336 -3.401 0.649 1.00 0.00 N ATOM 107 CA PRO A 11 11.335 -3.689 2.087 1.00 0.00 C ATOM 108 C PRO A 11 11.631 -2.452 2.926 1.00 0.00 C ATOM 109 O PRO A 11 12.770 -1.992 2.992 1.00 0.00 O ATOM 110 CB PRO A 11 12.455 -4.722 2.242 1.00 0.00 C ATOM 111 CG PRO A 11 13.366 -4.468 1.092 1.00 0.00 C ATOM 112 CD PRO A 11 12.489 -4.008 -0.038 1.00 0.00 C ATOM 0 HA PRO A 11 10.362 -4.039 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.975 -4.603 3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.062 -5.738 2.219 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.109 -3.711 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.912 -5.371 0.820 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.001 -3.288 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.185 -4.839 -0.675 1.00 0.00 H new ATOM 120 N GLY A 12 10.597 -1.916 3.567 1.00 0.00 N ATOM 121 CA GLY A 12 10.768 -0.735 4.395 1.00 0.00 C ATOM 122 C GLY A 12 9.534 0.145 4.412 1.00 0.00 C ATOM 123 O GLY A 12 9.360 0.963 5.314 1.00 0.00 O ATOM 0 H GLY A 12 9.644 -2.278 3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.006 -1.041 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.617 -0.158 4.028 1.00 0.00 H new ATOM 127 N TRP A 13 8.676 -0.023 3.412 1.00 0.00 N ATOM 128 CA TRP A 13 7.452 0.764 3.315 1.00 0.00 C ATOM 129 C TRP A 13 6.402 0.259 4.299 1.00 0.00 C ATOM 130 O TRP A 13 6.502 -0.855 4.812 1.00 0.00 O ATOM 131 CB TRP A 13 6.899 0.713 1.890 1.00 0.00 C ATOM 132 CG TRP A 13 7.694 1.528 0.915 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.623 1.066 0.026 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.632 2.946 0.733 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.142 2.113 -0.697 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.549 3.276 -0.283 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.889 3.969 1.328 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.743 4.587 -0.715 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.082 5.269 0.900 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.001 5.568 -0.115 1.00 0.00 C ATOM 0 H TRP A 13 8.805 -0.697 2.657 1.00 0.00 H new ATOM 0 HA TRP A 13 7.693 1.797 3.566 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.877 -0.323 1.553 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.869 1.069 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.907 0.031 -0.091 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.853 2.036 -1.424 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.176 3.748 2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.453 4.820 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.515 6.068 1.355 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.126 6.593 -0.430 1.00 0.00 H new ATOM 151 N ARG A 14 5.394 1.088 4.558 1.00 0.00 N ATOM 152 CA ARG A 14 4.325 0.725 5.481 1.00 0.00 C ATOM 153 C ARG A 14 3.031 1.450 5.126 1.00 0.00 C ATOM 154 O ARG A 14 3.002 2.676 5.021 1.00 0.00 O ATOM 155 CB ARG A 14 4.731 1.056 6.918 1.00 0.00 C ATOM 156 CG ARG A 14 5.505 -0.057 7.605 1.00 0.00 C ATOM 157 CD ARG A 14 6.094 0.408 8.926 1.00 0.00 C ATOM 158 NE ARG A 14 5.139 0.288 10.024 1.00 0.00 N ATOM 159 CZ ARG A 14 4.888 -0.852 10.658 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.519 -1.964 10.306 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.005 -0.883 11.648 1.00 0.00 N ATOM 0 H ARG A 14 5.296 2.014 4.142 1.00 0.00 H new ATOM 0 HA ARG A 14 4.154 -0.348 5.397 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.338 1.961 6.915 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.835 1.275 7.498 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.845 -0.907 7.779 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.305 -0.403 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.983 -0.180 9.153 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.413 1.446 8.835 1.00 0.00 H new ATOM 0 HE ARG A 14 4.637 1.125 10.320 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.199 -1.946 9.546 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.324 -2.838 10.795 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.518 -0.030 11.923 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.814 -1.759 12.134 1.00 0.00 H new ATOM 175 N LYS A 15 1.961 0.684 4.941 1.00 0.00 N ATOM 176 CA LYS A 15 0.663 1.252 4.599 1.00 0.00 C ATOM 177 C LYS A 15 -0.118 1.623 5.856 1.00 0.00 C ATOM 178 O LYS A 15 -0.522 0.751 6.626 1.00 0.00 O ATOM 179 CB LYS A 15 -0.145 0.261 3.758 1.00 0.00 C ATOM 180 CG LYS A 15 -1.576 0.703 3.504 1.00 0.00 C ATOM 181 CD LYS A 15 -2.104 0.156 2.188 1.00 0.00 C ATOM 182 CE LYS A 15 -2.400 -1.333 2.283 1.00 0.00 C ATOM 183 NZ LYS A 15 -1.182 -2.157 2.053 1.00 0.00 N ATOM 0 H LYS A 15 1.968 -0.333 5.022 1.00 0.00 H new ATOM 0 HA LYS A 15 0.833 2.158 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.357 0.116 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.156 -0.705 4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.213 0.364 4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.625 1.792 3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.011 0.691 1.908 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.373 0.333 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.811 -1.559 3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.162 -1.599 1.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.450 -3.053 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.524 -1.639 1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.720 -2.356 2.963 1.00 0.00 H new ATOM 197 N ILE A 16 -0.328 2.920 6.056 1.00 0.00 N ATOM 198 CA ILE A 16 -1.062 3.404 7.218 1.00 0.00 C ATOM 199 C ILE A 16 -2.488 3.794 6.844 1.00 0.00 C ATOM 200 O ILE A 16 -2.766 4.147 5.698 1.00 0.00 O ATOM 201 CB ILE A 16 -0.363 4.616 7.862 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.156 4.432 7.829 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.848 4.811 9.289 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.674 3.493 8.897 1.00 0.00 C ATOM 0 H ILE A 16 -0.000 3.654 5.428 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.088 2.586 7.937 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.615 5.509 7.290 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.447 4.051 6.850 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.634 5.404 7.948 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.345 5.671 9.730 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.924 4.982 9.287 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.623 3.920 9.875 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.758 3.410 8.814 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.414 3.883 9.881 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.224 2.509 8.766 1.00 0.00 H new ATOM 216 N HIS A 17 -3.389 3.727 7.819 1.00 0.00 N ATOM 217 CA HIS A 17 -4.787 4.075 7.593 1.00 0.00 C ATOM 218 C HIS A 17 -5.277 5.069 8.643 1.00 0.00 C ATOM 219 O HIS A 17 -5.470 4.712 9.806 1.00 0.00 O ATOM 220 CB HIS A 17 -5.658 2.819 7.618 1.00 0.00 C ATOM 221 CG HIS A 17 -6.873 2.915 6.747 1.00 0.00 C ATOM 222 ND1 HIS A 17 -6.930 2.390 5.474 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.083 3.479 6.975 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.121 2.629 4.954 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.840 3.287 5.845 1.00 0.00 N ATOM 0 H HIS A 17 -3.176 3.435 8.773 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.865 4.543 6.611 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.059 1.965 7.300 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.971 2.624 8.644 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.395 3.985 7.877 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.450 2.336 3.968 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.802 3.602 5.715 1.00 0.00 H new ATOM 233 N ASP A 18 -5.473 6.314 8.226 1.00 0.00 N ATOM 234 CA ASP A 18 -5.940 7.359 9.131 1.00 0.00 C ATOM 235 C ASP A 18 -7.266 7.941 8.650 1.00 0.00 C ATOM 236 O ASP A 18 -7.765 7.578 7.585 1.00 0.00 O ATOM 237 CB ASP A 18 -4.894 8.468 9.246 1.00 0.00 C ATOM 238 CG ASP A 18 -5.061 9.535 8.183 1.00 0.00 C ATOM 239 OD1 ASP A 18 -4.892 9.213 6.988 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.361 10.692 8.546 1.00 0.00 O ATOM 0 H ASP A 18 -5.316 6.625 7.267 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.094 6.913 10.113 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.963 8.928 10.232 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.898 8.033 9.166 1.00 0.00 H new ATOM 245 N ALA A 19 -7.832 8.845 9.444 1.00 0.00 N ATOM 246 CA ALA A 19 -9.098 9.477 9.099 1.00 0.00 C ATOM 247 C ALA A 19 -9.022 10.148 7.732 1.00 0.00 C ATOM 248 O ALA A 19 -9.996 10.157 6.979 1.00 0.00 O ATOM 249 CB ALA A 19 -9.490 10.490 10.165 1.00 0.00 C ATOM 0 H ALA A 19 -7.433 9.155 10.330 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.862 8.701 9.052 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.438 10.955 9.894 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.594 9.985 11.126 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.719 11.256 10.240 1.00 0.00 H new ATOM 255 N ALA A 20 -7.860 10.711 7.417 1.00 0.00 N ATOM 256 CA ALA A 20 -7.658 11.382 6.139 1.00 0.00 C ATOM 257 C ALA A 20 -7.716 10.391 4.982 1.00 0.00 C ATOM 258 O ALA A 20 -8.338 10.657 3.955 1.00 0.00 O ATOM 259 CB ALA A 20 -6.329 12.123 6.138 1.00 0.00 C ATOM 0 H ALA A 20 -7.044 10.716 8.029 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.464 12.103 6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.190 12.620 5.178 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.326 12.866 6.935 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.517 11.414 6.300 1.00 0.00 H new ATOM 265 N GLY A 21 -7.062 9.246 5.156 1.00 0.00 N ATOM 266 CA GLY A 21 -7.052 8.233 4.118 1.00 0.00 C ATOM 267 C GLY A 21 -5.945 7.215 4.313 1.00 0.00 C ATOM 268 O GLY A 21 -5.721 6.735 5.424 1.00 0.00 O ATOM 0 H GLY A 21 -6.539 9.003 5.997 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.014 7.721 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.933 8.713 3.147 1.00 0.00 H new ATOM 272 N THR A 22 -5.252 6.883 3.229 1.00 0.00 N ATOM 273 CA THR A 22 -4.165 5.913 3.284 1.00 0.00 C ATOM 274 C THR A 22 -2.939 6.419 2.533 1.00 0.00 C ATOM 275 O THR A 22 -3.046 6.918 1.413 1.00 0.00 O ATOM 276 CB THR A 22 -4.592 4.556 2.692 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.618 3.970 3.501 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.406 3.607 2.604 1.00 0.00 C ATOM 0 H THR A 22 -5.424 7.272 2.302 1.00 0.00 H new ATOM 0 HA THR A 22 -3.914 5.779 4.336 1.00 0.00 H new ATOM 0 HB THR A 22 -4.976 4.728 1.686 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.210 3.386 4.174 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.732 2.656 2.183 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.638 4.043 1.965 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.997 3.442 3.601 1.00 0.00 H new ATOM 286 N TYR A 23 -1.773 6.284 3.156 1.00 0.00 N ATOM 287 CA TYR A 23 -0.525 6.729 2.546 1.00 0.00 C ATOM 288 C TYR A 23 0.562 5.669 2.694 1.00 0.00 C ATOM 289 O TYR A 23 0.365 4.650 3.356 1.00 0.00 O ATOM 290 CB TYR A 23 -0.063 8.042 3.181 1.00 0.00 C ATOM 291 CG TYR A 23 0.047 7.980 4.688 1.00 0.00 C ATOM 292 CD1 TYR A 23 -1.063 8.199 5.494 1.00 0.00 C ATOM 293 CD2 TYR A 23 1.260 7.702 5.305 1.00 0.00 C ATOM 294 CE1 TYR A 23 -0.967 8.144 6.871 1.00 0.00 C ATOM 295 CE2 TYR A 23 1.365 7.644 6.681 1.00 0.00 C ATOM 296 CZ TYR A 23 0.249 7.866 7.460 1.00 0.00 C ATOM 297 OH TYR A 23 0.348 7.810 8.832 1.00 0.00 O ATOM 0 H TYR A 23 -1.666 5.870 4.082 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.707 6.891 1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.907 8.315 2.765 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.761 8.833 2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.017 8.416 5.036 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.136 7.528 4.698 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.840 8.318 7.483 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.316 7.426 7.144 1.00 0.00 H new ATOM 0 HH TYR A 23 1.272 7.602 9.085 1.00 0.00 H new ATOM 307 N TYR A 24 1.710 5.917 2.074 1.00 0.00 N ATOM 308 CA TYR A 24 2.829 4.985 2.134 1.00 0.00 C ATOM 309 C TYR A 24 4.056 5.645 2.756 1.00 0.00 C ATOM 310 O TYR A 24 4.566 6.641 2.242 1.00 0.00 O ATOM 311 CB TYR A 24 3.167 4.471 0.734 1.00 0.00 C ATOM 312 CG TYR A 24 2.080 3.616 0.123 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.056 4.187 -0.623 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.077 2.237 0.292 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.060 3.409 -1.181 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.086 1.451 -0.264 1.00 0.00 C ATOM 317 CZ TYR A 24 0.080 2.042 -0.999 1.00 0.00 C ATOM 318 OH TYR A 24 -0.910 1.264 -1.555 1.00 0.00 O ATOM 0 H TYR A 24 1.890 6.757 1.524 1.00 0.00 H new ATOM 0 HA TYR A 24 2.535 4.144 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.359 5.322 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.089 3.892 0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.038 5.257 -0.769 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.863 1.771 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.730 3.869 -1.757 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.099 0.380 -0.124 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.749 0.323 -1.334 1.00 0.00 H new ATOM 328 N TRP A 25 4.524 5.083 3.865 1.00 0.00 N ATOM 329 CA TRP A 25 5.691 5.616 4.557 1.00 0.00 C ATOM 330 C TRP A 25 6.879 4.669 4.429 1.00 0.00 C ATOM 331 O TRP A 25 6.770 3.478 4.720 1.00 0.00 O ATOM 332 CB TRP A 25 5.369 5.854 6.034 1.00 0.00 C ATOM 333 CG TRP A 25 6.565 5.731 6.929 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.775 6.343 6.769 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.663 4.947 8.123 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.621 5.986 7.791 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.963 5.131 8.636 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.781 4.110 8.810 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.398 4.507 9.801 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.216 3.490 9.967 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.514 3.692 10.453 1.00 0.00 C ATOM 0 H TRP A 25 4.113 4.259 4.304 1.00 0.00 H new ATOM 0 HA TRP A 25 5.956 6.566 4.093 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.939 6.849 6.149 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.610 5.139 6.353 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.030 7.010 5.958 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.583 6.306 7.903 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.777 3.950 8.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.399 4.661 10.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.543 2.839 10.505 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.823 3.194 11.360 1.00 0.00 H new ATOM 352 N HIS A 26 8.014 5.205 3.993 1.00 0.00 N ATOM 353 CA HIS A 26 9.224 4.408 3.828 1.00 0.00 C ATOM 354 C HIS A 26 10.141 4.553 5.038 1.00 0.00 C ATOM 355 O HIS A 26 10.515 5.664 5.416 1.00 0.00 O ATOM 356 CB HIS A 26 9.965 4.824 2.557 1.00 0.00 C ATOM 357 CG HIS A 26 10.732 3.707 1.918 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.573 3.892 0.841 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.782 2.387 2.211 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.106 2.733 0.497 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.643 1.803 1.314 1.00 0.00 N ATOM 0 H HIS A 26 8.121 6.189 3.747 1.00 0.00 H new ATOM 0 HA HIS A 26 8.931 3.362 3.742 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.245 5.217 1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.652 5.636 2.796 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.245 1.886 3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.801 2.573 -0.314 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.886 0.813 1.283 1.00 0.00 H new ATOM 369 N VAL A 27 10.499 3.426 5.644 1.00 0.00 N ATOM 370 CA VAL A 27 11.372 3.428 6.810 1.00 0.00 C ATOM 371 C VAL A 27 12.774 3.907 6.448 1.00 0.00 C ATOM 372 O VAL A 27 13.314 4.836 7.049 1.00 0.00 O ATOM 373 CB VAL A 27 11.469 2.027 7.443 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.804 1.849 8.148 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.313 1.797 8.407 1.00 0.00 C ATOM 0 H VAL A 27 10.197 2.499 5.346 1.00 0.00 H new ATOM 0 HA VAL A 27 10.931 4.115 7.532 1.00 0.00 H new ATOM 0 HB VAL A 27 11.404 1.284 6.648 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.853 0.853 8.589 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.614 1.968 7.428 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.904 2.598 8.933 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.397 0.802 8.845 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.345 2.546 9.198 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.369 1.878 7.869 1.00 0.00 H new ATOM 385 N PRO A 28 13.377 3.260 5.440 1.00 0.00 N ATOM 386 CA PRO A 28 14.724 3.604 4.973 1.00 0.00 C ATOM 387 C PRO A 28 14.764 4.951 4.262 1.00 0.00 C ATOM 388 O PRO A 28 15.585 5.810 4.584 1.00 0.00 O ATOM 389 CB PRO A 28 15.059 2.474 3.997 1.00 0.00 C ATOM 390 CG PRO A 28 13.737 1.979 3.520 1.00 0.00 C ATOM 391 CD PRO A 28 12.792 2.143 4.679 1.00 0.00 C ATOM 0 HA PRO A 28 15.431 3.697 5.798 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.669 2.835 3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.624 1.682 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.396 2.548 2.655 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.799 0.935 3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.780 2.371 4.344 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.731 1.236 5.280 1.00 0.00 H new ATOM 399 N SER A 29 13.872 5.131 3.293 1.00 0.00 N ATOM 400 CA SER A 29 13.808 6.375 2.534 1.00 0.00 C ATOM 401 C SER A 29 13.116 7.469 3.340 1.00 0.00 C ATOM 402 O SER A 29 12.965 8.597 2.874 1.00 0.00 O ATOM 403 CB SER A 29 13.069 6.153 1.213 1.00 0.00 C ATOM 404 OG SER A 29 13.288 7.230 0.318 1.00 0.00 O ATOM 0 H SER A 29 13.184 4.431 3.015 1.00 0.00 H new ATOM 0 HA SER A 29 14.828 6.695 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.406 5.222 0.756 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.001 6.046 1.404 1.00 0.00 H new ATOM 0 HG SER A 29 13.391 8.062 0.826 1.00 0.00 H new ATOM 410 N GLY A 30 12.697 7.126 4.554 1.00 0.00 N ATOM 411 CA GLY A 30 12.025 8.089 5.407 1.00 0.00 C ATOM 412 C GLY A 30 11.185 9.074 4.619 1.00 0.00 C ATOM 413 O GLY A 30 11.166 10.267 4.924 1.00 0.00 O ATOM 0 H GLY A 30 12.811 6.198 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.389 7.560 6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.768 8.634 5.990 1.00 0.00 H new ATOM 417 N SER A 31 10.489 8.576 3.602 1.00 0.00 N ATOM 418 CA SER A 31 9.648 9.422 2.764 1.00 0.00 C ATOM 419 C SER A 31 8.185 8.997 2.858 1.00 0.00 C ATOM 420 O SER A 31 7.880 7.828 3.096 1.00 0.00 O ATOM 421 CB SER A 31 10.115 9.362 1.309 1.00 0.00 C ATOM 422 OG SER A 31 9.305 10.174 0.478 1.00 0.00 O ATOM 0 H SER A 31 10.491 7.591 3.339 1.00 0.00 H new ATOM 0 HA SER A 31 9.735 10.447 3.124 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.152 9.690 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.084 8.331 0.956 1.00 0.00 H new ATOM 0 HG SER A 31 9.626 10.119 -0.446 1.00 0.00 H new ATOM 428 N THR A 32 7.283 9.955 2.669 1.00 0.00 N ATOM 429 CA THR A 32 5.854 9.682 2.732 1.00 0.00 C ATOM 430 C THR A 32 5.120 10.313 1.554 1.00 0.00 C ATOM 431 O THR A 32 5.046 11.537 1.442 1.00 0.00 O ATOM 432 CB THR A 32 5.239 10.205 4.045 1.00 0.00 C ATOM 433 OG1 THR A 32 5.480 11.610 4.172 1.00 0.00 O ATOM 434 CG2 THR A 32 5.824 9.475 5.244 1.00 0.00 C ATOM 0 H THR A 32 7.518 10.928 2.471 1.00 0.00 H new ATOM 0 HA THR A 32 5.738 8.599 2.691 1.00 0.00 H new ATOM 0 HB THR A 32 4.165 10.022 4.016 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.334 12.046 3.307 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.375 9.861 6.159 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.614 8.409 5.159 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.902 9.632 5.275 1.00 0.00 H new ATOM 442 N GLN A 33 4.579 9.471 0.679 1.00 0.00 N ATOM 443 CA GLN A 33 3.851 9.949 -0.490 1.00 0.00 C ATOM 444 C GLN A 33 2.424 9.411 -0.500 1.00 0.00 C ATOM 445 O GLN A 33 2.096 8.483 0.240 1.00 0.00 O ATOM 446 CB GLN A 33 4.575 9.533 -1.771 1.00 0.00 C ATOM 447 CG GLN A 33 5.991 10.076 -1.875 1.00 0.00 C ATOM 448 CD GLN A 33 6.588 9.891 -3.255 1.00 0.00 C ATOM 449 OE1 GLN A 33 6.075 8.915 -3.997 1.00 0.00 O flip ATOM 450 NE2 GLN A 33 7.500 10.616 -3.653 1.00 0.00 N flip ATOM 0 H GLN A 33 4.631 8.455 0.758 1.00 0.00 H new ATOM 0 HA GLN A 33 3.809 11.037 -0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.608 8.445 -1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.000 9.876 -2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.988 11.137 -1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.622 9.576 -1.140 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.865 11.354 -3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.891 10.479 -4.585 1.00 0.00 H new ATOM 459 N TRP A 34 1.582 9.998 -1.342 1.00 0.00 N ATOM 460 CA TRP A 34 0.189 9.577 -1.448 1.00 0.00 C ATOM 461 C TRP A 34 0.030 8.480 -2.495 1.00 0.00 C ATOM 462 O TRP A 34 -0.873 7.649 -2.402 1.00 0.00 O ATOM 463 CB TRP A 34 -0.700 10.770 -1.801 1.00 0.00 C ATOM 464 CG TRP A 34 -0.908 11.716 -0.657 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.226 12.874 -0.417 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.861 11.582 0.402 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.698 13.469 0.729 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.702 12.696 1.250 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.836 10.631 0.717 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.480 12.882 2.389 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -3.607 10.816 1.849 1.00 0.00 C ATOM 472 CH2 TRP A 34 -3.426 11.935 2.673 1.00 0.00 C ATOM 0 H TRP A 34 1.839 10.767 -1.961 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.119 9.178 -0.482 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.254 11.312 -2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.669 10.404 -2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.568 13.265 -1.036 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.356 14.344 1.127 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.984 9.767 0.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.342 13.743 3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.361 10.086 2.103 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -4.046 12.052 3.550 1.00 0.00 H new ATOM 483 N GLN A 35 0.912 8.485 -3.489 1.00 0.00 N ATOM 484 CA GLN A 35 0.867 7.491 -4.554 1.00 0.00 C ATOM 485 C GLN A 35 1.840 6.350 -4.274 1.00 0.00 C ATOM 486 O GLN A 35 2.941 6.570 -3.770 1.00 0.00 O ATOM 487 CB GLN A 35 1.195 8.138 -5.901 1.00 0.00 C ATOM 488 CG GLN A 35 1.837 7.183 -6.894 1.00 0.00 C ATOM 489 CD GLN A 35 0.897 6.075 -7.328 1.00 0.00 C ATOM 490 OE1 GLN A 35 -0.268 6.044 -6.934 1.00 0.00 O ATOM 491 NE2 GLN A 35 1.403 5.158 -8.146 1.00 0.00 N ATOM 0 H GLN A 35 1.666 9.166 -3.579 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.143 7.083 -4.593 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.279 8.539 -6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.865 8.982 -5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.163 7.742 -7.771 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.728 6.744 -6.446 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.375 5.224 -8.447 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.819 4.388 -8.473 1.00 0.00 H new ATOM 500 N ARG A 36 1.426 5.130 -4.604 1.00 0.00 N ATOM 501 CA ARG A 36 2.260 3.955 -4.387 1.00 0.00 C ATOM 502 C ARG A 36 3.696 4.219 -4.830 1.00 0.00 C ATOM 503 O ARG A 36 3.978 4.442 -6.007 1.00 0.00 O ATOM 504 CB ARG A 36 1.694 2.754 -5.146 1.00 0.00 C ATOM 505 CG ARG A 36 0.694 1.941 -4.339 1.00 0.00 C ATOM 506 CD ARG A 36 -0.300 1.228 -5.242 1.00 0.00 C ATOM 507 NE ARG A 36 -1.154 2.166 -5.966 1.00 0.00 N ATOM 508 CZ ARG A 36 -2.266 1.810 -6.600 1.00 0.00 C ATOM 509 NH1 ARG A 36 -2.657 0.543 -6.598 1.00 0.00 N ATOM 510 NH2 ARG A 36 -2.989 2.722 -7.237 1.00 0.00 N ATOM 0 H ARG A 36 0.518 4.931 -5.023 1.00 0.00 H new ATOM 0 HA ARG A 36 2.261 3.734 -3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.212 3.105 -6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.516 2.106 -5.449 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.225 1.209 -3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.159 2.597 -3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.240 0.605 -5.955 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.920 0.561 -4.643 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.882 3.149 -5.986 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.104 -0.161 -6.109 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.511 0.272 -7.085 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.691 3.698 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.843 2.448 -7.723 1.00 0.00 H new ATOM 524 N PRO A 37 4.628 4.194 -3.865 1.00 0.00 N ATOM 525 CA PRO A 37 6.051 4.428 -4.131 1.00 0.00 C ATOM 526 C PRO A 37 6.690 3.286 -4.913 1.00 0.00 C ATOM 527 O PRO A 37 6.218 2.148 -4.871 1.00 0.00 O ATOM 528 CB PRO A 37 6.662 4.525 -2.731 1.00 0.00 C ATOM 529 CG PRO A 37 5.739 3.746 -1.859 1.00 0.00 C ATOM 530 CD PRO A 37 4.364 3.934 -2.440 1.00 0.00 C ATOM 0 HA PRO A 37 6.211 5.316 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.670 4.111 -2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.736 5.562 -2.403 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.015 2.692 -1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.780 4.103 -0.830 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.745 3.048 -2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.840 4.766 -1.970 1.00 0.00 H new ATOM 538 N THR A 38 7.767 3.594 -5.629 1.00 0.00 N ATOM 539 CA THR A 38 8.471 2.593 -6.421 1.00 0.00 C ATOM 540 C THR A 38 9.940 2.512 -6.026 1.00 0.00 C ATOM 541 O THR A 38 10.541 3.511 -5.628 1.00 0.00 O ATOM 542 CB THR A 38 8.371 2.898 -7.928 1.00 0.00 C ATOM 543 OG1 THR A 38 8.751 4.256 -8.179 1.00 0.00 O ATOM 544 CG2 THR A 38 6.957 2.659 -8.436 1.00 0.00 C ATOM 0 H THR A 38 8.171 4.529 -5.677 1.00 0.00 H new ATOM 0 HA THR A 38 7.991 1.635 -6.219 1.00 0.00 H new ATOM 0 HB THR A 38 9.048 2.228 -8.458 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.686 4.442 -9.139 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.911 2.881 -9.502 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.682 1.617 -8.270 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.263 3.307 -7.900 1.00 0.00 H new ATOM 552 N TRP A 39 10.514 1.320 -6.140 1.00 0.00 N ATOM 553 CA TRP A 39 11.915 1.112 -5.795 1.00 0.00 C ATOM 554 C TRP A 39 12.749 2.342 -6.134 1.00 0.00 C ATOM 555 O TRP A 39 13.233 2.486 -7.257 1.00 0.00 O ATOM 556 CB TRP A 39 12.466 -0.111 -6.530 1.00 0.00 C ATOM 557 CG TRP A 39 12.122 -1.410 -5.864 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.991 -2.153 -6.051 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.914 -2.117 -4.904 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.033 -3.279 -5.265 1.00 0.00 N ATOM 561 CE2 TRP A 39 12.203 -3.280 -4.552 1.00 0.00 C ATOM 562 CE3 TRP A 39 14.156 -1.880 -4.308 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.693 -4.202 -3.631 1.00 0.00 C ATOM 564 CZ3 TRP A 39 14.642 -2.796 -3.395 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.911 -3.946 -3.063 1.00 0.00 C ATOM 0 H TRP A 39 10.031 0.484 -6.468 1.00 0.00 H new ATOM 0 HA TRP A 39 11.976 0.940 -4.720 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.078 -0.119 -7.548 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.550 -0.024 -6.603 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.183 -1.893 -6.719 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.310 -3.998 -5.220 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.725 -0.997 -4.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 12.131 -5.088 -3.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 15.601 -2.624 -2.929 1.00 0.00 H new ATOM 0 HH2 TRP A 39 14.317 -4.643 -2.345 1.00 0.00 H new TER 576 TRP A 39