USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 27 SER OG : rot -93:sc= 0.0481 USER MOD Set 1.2: A 33 HIS : no HE2:sc= -3.24 K(o=-3.2,f=-1.3) USER MOD Single : A 1 GLU N :NH3+ 160:sc= -0.429 (180deg=-0.761) USER MOD Single : A 2 GLN : amide:sc=-0.00376 X(o=-0.0038,f=0) USER MOD Single : A 6 THR OG1 : rot 75:sc= 0.395 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -150:sc= 0 USER MOD Single : A 14 SER OG : rot 41:sc= 0.436 USER MOD Single : A 16 SER OG : rot 117:sc= 0.121 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -119:sc= 0.561 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.722 -12.206 0.667 1.00 0.00 N ATOM 2 CA GLU A 1 -16.017 -11.786 1.263 1.00 0.00 C ATOM 3 C GLU A 1 -16.913 -11.120 0.222 1.00 0.00 C ATOM 4 O GLU A 1 -18.052 -11.536 0.012 1.00 0.00 O ATOM 5 CB GLU A 1 -15.733 -10.822 2.417 1.00 0.00 C ATOM 6 CG GLU A 1 -16.531 -11.125 3.674 1.00 0.00 C ATOM 7 CD GLU A 1 -16.032 -10.356 4.881 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.792 -9.137 4.751 1.00 0.00 O ATOM 9 OE2 GLU A 1 -15.882 -10.972 5.957 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.018 -12.336 1.422 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.850 -13.102 0.155 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.390 -11.474 0.007 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.544 -12.666 1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.670 -10.856 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.954 -9.805 2.093 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.580 -10.882 3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.481 -12.194 3.883 1.00 0.00 H new ATOM 18 N GLN A 2 -16.389 -10.084 -0.425 1.00 0.00 N ATOM 19 CA GLN A 2 -17.141 -9.359 -1.444 1.00 0.00 C ATOM 20 C GLN A 2 -16.547 -9.595 -2.829 1.00 0.00 C ATOM 21 O GLN A 2 -15.847 -8.738 -3.370 1.00 0.00 O ATOM 22 CB GLN A 2 -17.154 -7.862 -1.129 1.00 0.00 C ATOM 23 CG GLN A 2 -18.439 -7.163 -1.545 1.00 0.00 C ATOM 24 CD GLN A 2 -18.462 -5.700 -1.148 1.00 0.00 C ATOM 25 OE1 GLN A 2 -18.345 -4.814 -1.995 1.00 0.00 O ATOM 26 NE2 GLN A 2 -18.612 -5.440 0.145 1.00 0.00 N ATOM 0 H GLN A 2 -15.447 -9.728 -0.262 1.00 0.00 H new ATOM 0 HA GLN A 2 -18.165 -9.733 -1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -17.005 -7.723 -0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -16.312 -7.386 -1.632 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -18.559 -7.244 -2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -19.289 -7.672 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -18.705 -6.206 0.812 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -18.634 -4.474 0.472 1.00 0.00 H new ATOM 35 N ALA A 3 -16.830 -10.761 -3.399 1.00 0.00 N ATOM 36 CA ALA A 3 -16.323 -11.110 -4.721 1.00 0.00 C ATOM 37 C ALA A 3 -14.796 -11.094 -4.747 1.00 0.00 C ATOM 38 O ALA A 3 -14.186 -10.254 -5.406 1.00 0.00 O ATOM 39 CB ALA A 3 -16.882 -10.156 -5.767 1.00 0.00 C ATOM 0 H ALA A 3 -17.408 -11.481 -2.966 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.652 -12.123 -4.955 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.496 -10.427 -6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.970 -10.221 -5.774 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.581 -9.136 -5.527 1.00 0.00 H new ATOM 45 N PRO A 4 -14.157 -12.032 -4.027 1.00 0.00 N ATOM 46 CA PRO A 4 -12.694 -12.121 -3.972 1.00 0.00 C ATOM 47 C PRO A 4 -12.066 -12.191 -5.359 1.00 0.00 C ATOM 48 O PRO A 4 -12.432 -13.036 -6.176 1.00 0.00 O ATOM 49 CB PRO A 4 -12.442 -13.423 -3.207 1.00 0.00 C ATOM 50 CG PRO A 4 -13.673 -13.630 -2.394 1.00 0.00 C ATOM 51 CD PRO A 4 -14.806 -13.075 -3.211 1.00 0.00 C ATOM 0 HA PRO A 4 -12.252 -11.243 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -12.273 -14.256 -3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.558 -13.345 -2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.827 -14.688 -2.181 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.597 -13.119 -1.434 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -15.268 -13.843 -3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -15.592 -12.661 -2.580 1.00 0.00 H new ATOM 59 N GLY A 5 -11.118 -11.297 -5.621 1.00 0.00 N ATOM 60 CA GLY A 5 -10.454 -11.274 -6.911 1.00 0.00 C ATOM 61 C GLY A 5 -10.761 -10.019 -7.704 1.00 0.00 C ATOM 62 O GLY A 5 -10.694 -10.022 -8.933 1.00 0.00 O ATOM 0 H GLY A 5 -10.798 -10.587 -4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.377 -11.351 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.759 -12.147 -7.488 1.00 0.00 H new ATOM 66 N THR A 6 -11.100 -8.943 -7.001 1.00 0.00 N ATOM 67 CA THR A 6 -11.418 -7.675 -7.649 1.00 0.00 C ATOM 68 C THR A 6 -10.394 -6.606 -7.283 1.00 0.00 C ATOM 69 O THR A 6 -9.768 -6.668 -6.225 1.00 0.00 O ATOM 70 CB THR A 6 -12.820 -7.211 -7.251 1.00 0.00 C ATOM 71 OG1 THR A 6 -13.635 -8.316 -6.904 1.00 0.00 O ATOM 72 CG2 THR A 6 -13.529 -6.443 -8.347 1.00 0.00 C ATOM 0 H THR A 6 -11.162 -8.924 -5.983 1.00 0.00 H new ATOM 0 HA THR A 6 -11.387 -7.830 -8.728 1.00 0.00 H new ATOM 0 HB THR A 6 -12.674 -6.547 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 6 -13.380 -8.644 -6.016 1.00 0.00 H new ATOM 0 HG21 THR A 6 -14.518 -6.143 -8.000 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.950 -5.556 -8.603 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.631 -7.077 -9.228 1.00 0.00 H new ATOM 80 N ALA A 7 -10.227 -5.626 -8.165 1.00 0.00 N ATOM 81 CA ALA A 7 -9.279 -4.545 -7.931 1.00 0.00 C ATOM 82 C ALA A 7 -9.620 -3.777 -6.658 1.00 0.00 C ATOM 83 O ALA A 7 -8.763 -3.586 -5.795 1.00 0.00 O ATOM 84 CB ALA A 7 -9.243 -3.602 -9.123 1.00 0.00 C ATOM 0 H ALA A 7 -10.735 -5.559 -9.047 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.291 -4.988 -7.803 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.530 -2.800 -8.931 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.940 -4.153 -10.013 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.234 -3.176 -9.280 1.00 0.00 H new ATOM 90 N PRO A 8 -10.879 -3.325 -6.518 1.00 0.00 N ATOM 91 CA PRO A 8 -11.326 -2.576 -5.339 1.00 0.00 C ATOM 92 C PRO A 8 -11.453 -3.463 -4.103 1.00 0.00 C ATOM 93 O PRO A 8 -12.486 -3.465 -3.433 1.00 0.00 O ATOM 94 CB PRO A 8 -12.705 -2.027 -5.748 1.00 0.00 C ATOM 95 CG PRO A 8 -12.838 -2.308 -7.210 1.00 0.00 C ATOM 96 CD PRO A 8 -11.968 -3.498 -7.486 1.00 0.00 C ATOM 0 HA PRO A 8 -10.613 -1.799 -5.064 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.502 -2.511 -5.183 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.775 -0.958 -5.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.875 -2.514 -7.474 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.523 -1.449 -7.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.502 -4.436 -7.333 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.602 -3.504 -8.513 1.00 0.00 H new ATOM 104 N CYS A 9 -10.399 -4.217 -3.806 1.00 0.00 N ATOM 105 CA CYS A 9 -10.399 -5.106 -2.652 1.00 0.00 C ATOM 106 C CYS A 9 -10.397 -4.309 -1.352 1.00 0.00 C ATOM 107 O CYS A 9 -9.408 -3.657 -1.014 1.00 0.00 O ATOM 108 CB CYS A 9 -9.188 -6.038 -2.695 1.00 0.00 C ATOM 109 SG CYS A 9 -9.165 -7.287 -1.369 1.00 0.00 S ATOM 0 H CYS A 9 -9.535 -4.229 -4.349 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.308 -5.706 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.168 -6.546 -3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -8.279 -5.439 -2.632 1.00 0.00 H new ATOM 114 N SER A 10 -11.508 -4.366 -0.627 1.00 0.00 N ATOM 115 CA SER A 10 -11.633 -3.648 0.636 1.00 0.00 C ATOM 116 C SER A 10 -11.458 -2.147 0.427 1.00 0.00 C ATOM 117 O SER A 10 -11.283 -1.683 -0.699 1.00 0.00 O ATOM 118 CB SER A 10 -10.600 -4.159 1.641 1.00 0.00 C ATOM 119 OG SER A 10 -11.023 -5.375 2.234 1.00 0.00 O ATOM 0 H SER A 10 -12.335 -4.902 -0.892 1.00 0.00 H new ATOM 0 HA SER A 10 -12.633 -3.828 1.031 1.00 0.00 H new ATOM 0 HB2 SER A 10 -9.644 -4.309 1.140 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.440 -3.409 2.416 1.00 0.00 H new ATOM 0 HG SER A 10 -10.345 -5.682 2.871 1.00 0.00 H new ATOM 125 N ARG A 11 -11.505 -1.392 1.520 1.00 0.00 N ATOM 126 CA ARG A 11 -11.351 0.056 1.455 1.00 0.00 C ATOM 127 C ARG A 11 -9.953 0.474 1.898 1.00 0.00 C ATOM 128 O ARG A 11 -9.477 0.064 2.956 1.00 0.00 O ATOM 129 CB ARG A 11 -12.402 0.743 2.331 1.00 0.00 C ATOM 130 CG ARG A 11 -13.832 0.429 1.924 1.00 0.00 C ATOM 131 CD ARG A 11 -14.354 -0.812 2.631 1.00 0.00 C ATOM 132 NE ARG A 11 -15.184 -1.634 1.753 1.00 0.00 N ATOM 133 CZ ARG A 11 -15.599 -2.861 2.059 1.00 0.00 C ATOM 134 NH1 ARG A 11 -15.265 -3.412 3.219 1.00 0.00 N ATOM 135 NH2 ARG A 11 -16.351 -3.538 1.203 1.00 0.00 N ATOM 0 H ARG A 11 -11.648 -1.759 2.461 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.493 0.365 0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.253 0.440 3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.249 1.821 2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.473 1.279 2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.880 0.281 0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.513 -1.403 2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.934 -0.515 3.504 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.462 -1.244 0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.687 -2.895 3.882 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.586 -4.353 3.448 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -16.611 -3.119 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.669 -4.478 1.437 1.00 0.00 H new ATOM 149 N GLY A 12 -9.299 1.293 1.080 1.00 0.00 N ATOM 150 CA GLY A 12 -7.962 1.753 1.405 1.00 0.00 C ATOM 151 C GLY A 12 -6.967 0.613 1.507 1.00 0.00 C ATOM 152 O GLY A 12 -6.332 0.426 2.544 1.00 0.00 O ATOM 0 H GLY A 12 -9.671 1.646 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.627 2.456 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.987 2.295 2.350 1.00 0.00 H new ATOM 156 N SER A 13 -6.832 -0.151 0.428 1.00 0.00 N ATOM 157 CA SER A 13 -5.908 -1.279 0.401 1.00 0.00 C ATOM 158 C SER A 13 -5.119 -1.303 -0.903 1.00 0.00 C ATOM 159 O SER A 13 -5.187 -0.365 -1.699 1.00 0.00 O ATOM 160 CB SER A 13 -6.671 -2.593 0.572 1.00 0.00 C ATOM 161 OG SER A 13 -7.610 -2.505 1.630 1.00 0.00 O ATOM 0 H SER A 13 -7.351 -0.010 -0.439 1.00 0.00 H new ATOM 0 HA SER A 13 -5.207 -1.163 1.228 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.186 -2.841 -0.356 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.968 -3.402 0.772 1.00 0.00 H new ATOM 0 HG SER A 13 -7.730 -3.389 2.035 1.00 0.00 H new ATOM 167 N SER A 14 -4.370 -2.380 -1.118 1.00 0.00 N ATOM 168 CA SER A 14 -3.571 -2.525 -2.325 1.00 0.00 C ATOM 169 C SER A 14 -3.174 -3.982 -2.553 1.00 0.00 C ATOM 170 O SER A 14 -2.819 -4.695 -1.613 1.00 0.00 O ATOM 171 CB SER A 14 -2.321 -1.647 -2.241 1.00 0.00 C ATOM 172 OG SER A 14 -2.527 -0.404 -2.888 1.00 0.00 O ATOM 0 H SER A 14 -4.301 -3.165 -0.470 1.00 0.00 H new ATOM 0 HA SER A 14 -4.178 -2.202 -3.171 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.061 -1.478 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.478 -2.164 -2.700 1.00 0.00 H new ATOM 0 HG SER A 14 -3.425 -0.071 -2.679 1.00 0.00 H new ATOM 178 N TRP A 15 -3.238 -4.416 -3.809 1.00 0.00 N ATOM 179 CA TRP A 15 -2.885 -5.786 -4.171 1.00 0.00 C ATOM 180 C TRP A 15 -1.464 -6.116 -3.717 1.00 0.00 C ATOM 181 O TRP A 15 -0.656 -5.220 -3.479 1.00 0.00 O ATOM 182 CB TRP A 15 -3.024 -5.973 -5.688 1.00 0.00 C ATOM 183 CG TRP A 15 -2.294 -7.168 -6.229 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.154 -7.157 -6.979 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.656 -8.545 -6.068 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.783 -8.442 -7.293 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.690 -9.311 -6.744 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.702 -9.206 -5.417 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.739 -10.701 -6.788 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.750 -10.585 -5.461 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.773 -11.320 -6.142 1.00 0.00 C ATOM 0 H TRP A 15 -3.532 -3.837 -4.595 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.566 -6.470 -3.666 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.081 -6.064 -5.936 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.655 -5.078 -6.189 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.621 -6.268 -7.282 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.034 -8.706 -7.844 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.460 -8.647 -4.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.987 -11.271 -7.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.554 -11.105 -4.962 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.837 -12.398 -6.158 1.00 0.00 H new ATOM 202 N SER A 16 -1.166 -7.406 -3.600 1.00 0.00 N ATOM 203 CA SER A 16 0.151 -7.848 -3.176 1.00 0.00 C ATOM 204 C SER A 16 0.616 -9.047 -3.995 1.00 0.00 C ATOM 205 O SER A 16 -0.107 -10.033 -4.139 1.00 0.00 O ATOM 206 CB SER A 16 0.144 -8.201 -1.687 1.00 0.00 C ATOM 207 OG SER A 16 -0.967 -7.618 -1.028 1.00 0.00 O ATOM 0 H SER A 16 -1.822 -8.162 -3.794 1.00 0.00 H new ATOM 0 HA SER A 16 0.849 -7.027 -3.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.114 -9.284 -1.567 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.068 -7.855 -1.224 1.00 0.00 H new ATOM 0 HG SER A 16 -1.543 -8.325 -0.670 1.00 0.00 H new ATOM 213 N ALA A 17 1.828 -8.954 -4.531 1.00 0.00 N ATOM 214 CA ALA A 17 2.392 -10.030 -5.338 1.00 0.00 C ATOM 215 C ALA A 17 3.265 -10.956 -4.496 1.00 0.00 C ATOM 216 O ALA A 17 3.499 -12.107 -4.864 1.00 0.00 O ATOM 217 CB ALA A 17 3.195 -9.455 -6.495 1.00 0.00 C ATOM 0 H ALA A 17 2.439 -8.145 -4.421 1.00 0.00 H new ATOM 0 HA ALA A 17 1.566 -10.619 -5.737 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.611 -10.269 -7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.545 -8.844 -7.121 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.006 -8.840 -6.105 1.00 0.00 H new ATOM 223 N ASP A 18 3.746 -10.449 -3.363 1.00 0.00 N ATOM 224 CA ASP A 18 4.595 -11.235 -2.471 1.00 0.00 C ATOM 225 C ASP A 18 3.938 -12.569 -2.128 1.00 0.00 C ATOM 226 O ASP A 18 4.620 -13.571 -1.914 1.00 0.00 O ATOM 227 CB ASP A 18 4.886 -10.453 -1.189 1.00 0.00 C ATOM 228 CG ASP A 18 6.156 -9.632 -1.289 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.092 -10.070 -1.989 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.214 -8.550 -0.666 1.00 0.00 O ATOM 0 H ASP A 18 3.563 -9.499 -3.041 1.00 0.00 H new ATOM 0 HA ASP A 18 5.534 -11.435 -2.988 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.046 -9.793 -0.971 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.971 -11.148 -0.354 1.00 0.00 H new ATOM 235 N LEU A 19 2.609 -12.574 -2.080 1.00 0.00 N ATOM 236 CA LEU A 19 1.861 -13.785 -1.766 1.00 0.00 C ATOM 237 C LEU A 19 0.516 -13.804 -2.488 1.00 0.00 C ATOM 238 O LEU A 19 -0.411 -14.499 -2.072 1.00 0.00 O ATOM 239 CB LEU A 19 1.646 -13.904 -0.255 1.00 0.00 C ATOM 240 CG LEU A 19 1.339 -12.587 0.463 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.148 -12.274 0.392 1.00 0.00 C ATOM 242 CD2 LEU A 19 1.804 -12.652 1.910 1.00 0.00 C ATOM 0 H LEU A 19 2.029 -11.753 -2.255 1.00 0.00 H new ATOM 0 HA LEU A 19 2.446 -14.638 -2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.826 -14.598 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.539 -14.343 0.190 1.00 0.00 H new ATOM 0 HG LEU A 19 1.881 -11.785 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.347 -11.335 0.908 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.452 -12.187 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.712 -13.076 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.579 -11.709 2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.288 -13.464 2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.879 -12.830 1.939 1.00 0.00 H new ATOM 254 N ASP A 20 0.421 -13.038 -3.576 1.00 0.00 N ATOM 255 CA ASP A 20 -0.806 -12.960 -4.370 1.00 0.00 C ATOM 256 C ASP A 20 -2.045 -12.884 -3.484 1.00 0.00 C ATOM 257 O ASP A 20 -2.730 -13.884 -3.269 1.00 0.00 O ATOM 258 CB ASP A 20 -0.908 -14.164 -5.309 1.00 0.00 C ATOM 259 CG ASP A 20 -0.858 -15.485 -4.567 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.259 -15.970 -4.291 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.937 -16.036 -4.262 1.00 0.00 O ATOM 0 H ASP A 20 1.184 -12.460 -3.929 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.759 -12.045 -4.960 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.839 -14.103 -5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.094 -14.126 -6.033 1.00 0.00 H new ATOM 266 N LYS A 21 -2.329 -11.691 -2.976 1.00 0.00 N ATOM 267 CA LYS A 21 -3.488 -11.480 -2.115 1.00 0.00 C ATOM 268 C LYS A 21 -3.600 -10.017 -1.704 1.00 0.00 C ATOM 269 O LYS A 21 -2.669 -9.449 -1.131 1.00 0.00 O ATOM 270 CB LYS A 21 -3.393 -12.367 -0.871 1.00 0.00 C ATOM 271 CG LYS A 21 -4.206 -13.648 -0.976 1.00 0.00 C ATOM 272 CD LYS A 21 -5.069 -13.866 0.258 1.00 0.00 C ATOM 273 CE LYS A 21 -5.939 -15.106 0.117 1.00 0.00 C ATOM 274 NZ LYS A 21 -5.401 -16.255 0.895 1.00 0.00 N ATOM 0 H LYS A 21 -1.772 -10.853 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.382 -11.750 -2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.348 -12.623 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.732 -11.801 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.840 -13.606 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.534 -14.497 -1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.431 -13.965 1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.701 -12.993 0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.950 -14.880 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.010 -15.382 -0.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.023 -17.079 0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.446 -16.488 0.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.357 -16.002 1.903 1.00 0.00 H new ATOM 288 N CYS A 22 -4.743 -9.409 -2.000 1.00 0.00 N ATOM 289 CA CYS A 22 -4.973 -8.011 -1.659 1.00 0.00 C ATOM 290 C CYS A 22 -5.008 -7.822 -0.146 1.00 0.00 C ATOM 291 O CYS A 22 -5.627 -8.606 0.574 1.00 0.00 O ATOM 292 CB CYS A 22 -6.282 -7.516 -2.280 1.00 0.00 C ATOM 293 SG CYS A 22 -7.718 -8.587 -1.946 1.00 0.00 S ATOM 0 H CYS A 22 -5.524 -9.862 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.148 -7.424 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.494 -6.515 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.150 -7.430 -3.359 1.00 0.00 H new ATOM 298 N MET A 23 -4.341 -6.776 0.329 1.00 0.00 N ATOM 299 CA MET A 23 -4.293 -6.482 1.749 1.00 0.00 C ATOM 300 C MET A 23 -4.193 -4.979 1.989 1.00 0.00 C ATOM 301 O MET A 23 -3.579 -4.255 1.205 1.00 0.00 O ATOM 302 CB MET A 23 -3.110 -7.199 2.404 1.00 0.00 C ATOM 303 CG MET A 23 -3.378 -7.629 3.837 1.00 0.00 C ATOM 304 SD MET A 23 -2.613 -9.211 4.241 1.00 0.00 S ATOM 305 CE MET A 23 -1.684 -8.772 5.709 1.00 0.00 C ATOM 0 H MET A 23 -3.825 -6.117 -0.255 1.00 0.00 H new ATOM 0 HA MET A 23 -5.217 -6.843 2.200 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.855 -8.078 1.811 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.242 -6.540 2.387 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.004 -6.864 4.518 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.454 -7.699 3.996 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.154 -9.649 6.080 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.965 -7.990 5.464 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.367 -8.409 6.477 1.00 0.00 H new ATOM 315 N ASP A 24 -4.803 -4.516 3.076 1.00 0.00 N ATOM 316 CA ASP A 24 -4.785 -3.100 3.417 1.00 0.00 C ATOM 317 C ASP A 24 -3.357 -2.602 3.614 1.00 0.00 C ATOM 318 O ASP A 24 -2.418 -3.394 3.706 1.00 0.00 O ATOM 319 CB ASP A 24 -5.605 -2.849 4.684 1.00 0.00 C ATOM 320 CG ASP A 24 -5.214 -3.777 5.817 1.00 0.00 C ATOM 321 OD1 ASP A 24 -5.184 -5.005 5.594 1.00 0.00 O ATOM 322 OD2 ASP A 24 -4.940 -3.275 6.928 1.00 0.00 O ATOM 0 H ASP A 24 -5.316 -5.102 3.735 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.229 -2.548 2.589 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.471 -1.815 5.002 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.664 -2.979 4.460 1.00 0.00 H new ATOM 327 N CYS A 25 -3.200 -1.283 3.675 1.00 0.00 N ATOM 328 CA CYS A 25 -1.886 -0.676 3.860 1.00 0.00 C ATOM 329 C CYS A 25 -1.687 -0.204 5.301 1.00 0.00 C ATOM 330 O CYS A 25 -0.638 0.341 5.642 1.00 0.00 O ATOM 331 CB CYS A 25 -1.711 0.503 2.902 1.00 0.00 C ATOM 332 SG CYS A 25 -1.707 0.037 1.140 1.00 0.00 S ATOM 0 H CYS A 25 -3.966 -0.614 3.599 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.135 -1.436 3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.514 1.220 3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.775 1.010 3.135 1.00 0.00 H new ATOM 337 N ALA A 26 -2.696 -0.415 6.144 1.00 0.00 N ATOM 338 CA ALA A 26 -2.620 -0.007 7.543 1.00 0.00 C ATOM 339 C ALA A 26 -1.379 -0.583 8.219 1.00 0.00 C ATOM 340 O ALA A 26 -0.780 0.053 9.086 1.00 0.00 O ATOM 341 CB ALA A 26 -3.877 -0.437 8.287 1.00 0.00 C ATOM 0 H ALA A 26 -3.573 -0.865 5.882 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.545 1.080 7.574 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.807 -0.126 9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.749 0.028 7.827 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.976 -1.521 8.237 1.00 0.00 H new ATOM 347 N SER A 27 -0.999 -1.791 7.816 1.00 0.00 N ATOM 348 CA SER A 27 0.171 -2.452 8.382 1.00 0.00 C ATOM 349 C SER A 27 1.436 -1.644 8.111 1.00 0.00 C ATOM 350 O SER A 27 2.279 -1.478 8.991 1.00 0.00 O ATOM 351 CB SER A 27 0.317 -3.861 7.803 1.00 0.00 C ATOM 352 OG SER A 27 0.936 -4.733 8.732 1.00 0.00 O ATOM 0 H SER A 27 -1.484 -2.332 7.100 1.00 0.00 H new ATOM 0 HA SER A 27 0.031 -2.523 9.461 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.665 -4.250 7.533 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.907 -3.822 6.887 1.00 0.00 H new ATOM 0 HG SER A 27 1.902 -4.751 8.570 1.00 0.00 H new ATOM 358 N CYS A 28 1.561 -1.144 6.886 1.00 0.00 N ATOM 359 CA CYS A 28 2.717 -0.356 6.494 1.00 0.00 C ATOM 360 C CYS A 28 2.519 1.118 6.837 1.00 0.00 C ATOM 361 O CYS A 28 2.662 1.992 5.982 1.00 0.00 O ATOM 362 CB CYS A 28 2.986 -0.516 4.996 1.00 0.00 C ATOM 363 SG CYS A 28 4.188 -1.825 4.592 1.00 0.00 S ATOM 0 H CYS A 28 0.870 -1.273 6.146 1.00 0.00 H new ATOM 0 HA CYS A 28 3.579 -0.723 7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.045 -0.733 4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.350 0.432 4.600 1.00 0.00 H new ATOM 368 N ARG A 29 2.192 1.388 8.097 1.00 0.00 N ATOM 369 CA ARG A 29 1.981 2.756 8.553 1.00 0.00 C ATOM 370 C ARG A 29 3.302 3.518 8.640 1.00 0.00 C ATOM 371 O ARG A 29 3.316 4.733 8.836 1.00 0.00 O ATOM 372 CB ARG A 29 1.287 2.758 9.917 1.00 0.00 C ATOM 373 CG ARG A 29 2.138 2.178 11.036 1.00 0.00 C ATOM 374 CD ARG A 29 2.871 3.268 11.801 1.00 0.00 C ATOM 375 NE ARG A 29 3.985 2.736 12.581 1.00 0.00 N ATOM 376 CZ ARG A 29 4.594 3.406 13.557 1.00 0.00 C ATOM 377 NH1 ARG A 29 4.202 4.634 13.873 1.00 0.00 N ATOM 378 NH2 ARG A 29 5.599 2.848 14.217 1.00 0.00 N ATOM 0 H ARG A 29 2.068 0.678 8.819 1.00 0.00 H new ATOM 0 HA ARG A 29 1.344 3.258 7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.013 3.781 10.174 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.361 2.188 9.844 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.505 1.614 11.721 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.860 1.476 10.619 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.244 4.015 11.100 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.173 3.776 12.466 1.00 0.00 H new ATOM 0 HE ARG A 29 4.316 1.796 12.365 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.430 5.069 13.367 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.672 5.143 14.622 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.906 1.905 13.977 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.066 3.361 14.965 1.00 0.00 H new ATOM 392 N ALA A 30 4.413 2.797 8.493 1.00 0.00 N ATOM 393 CA ALA A 30 5.737 3.408 8.555 1.00 0.00 C ATOM 394 C ALA A 30 6.833 2.378 8.297 1.00 0.00 C ATOM 395 O ALA A 30 7.890 2.706 7.760 1.00 0.00 O ATOM 396 CB ALA A 30 5.947 4.074 9.907 1.00 0.00 C ATOM 0 H ALA A 30 4.421 1.790 8.330 1.00 0.00 H new ATOM 0 HA ALA A 30 5.796 4.165 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.938 4.526 9.940 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.191 4.846 10.054 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.862 3.328 10.697 1.00 0.00 H new ATOM 402 N ARG A 31 6.579 1.131 8.689 1.00 0.00 N ATOM 403 CA ARG A 31 7.552 0.060 8.504 1.00 0.00 C ATOM 404 C ARG A 31 7.239 -0.756 7.248 1.00 0.00 C ATOM 405 O ARG A 31 6.233 -1.462 7.192 1.00 0.00 O ATOM 406 CB ARG A 31 7.564 -0.854 9.730 1.00 0.00 C ATOM 407 CG ARG A 31 6.218 -1.502 10.021 1.00 0.00 C ATOM 408 CD ARG A 31 5.651 -1.045 11.355 1.00 0.00 C ATOM 409 NE ARG A 31 4.957 -2.127 12.051 1.00 0.00 N ATOM 410 CZ ARG A 31 3.791 -1.986 12.682 1.00 0.00 C ATOM 411 NH1 ARG A 31 3.178 -0.809 12.718 1.00 0.00 N ATOM 412 NH2 ARG A 31 3.236 -3.031 13.281 1.00 0.00 N ATOM 0 H ARG A 31 5.710 0.839 9.135 1.00 0.00 H new ATOM 0 HA ARG A 31 8.536 0.512 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.310 -1.635 9.583 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.875 -0.276 10.600 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.516 -1.257 9.224 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.329 -2.586 10.025 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.458 -0.668 11.983 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.961 -0.217 11.192 1.00 0.00 H new ATOM 0 HE ARG A 31 5.393 -3.049 12.054 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.599 -0.001 12.260 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.286 -0.713 13.204 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.701 -3.938 13.258 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.344 -2.927 13.765 1.00 0.00 H new ATOM 426 N PRO A 32 8.102 -0.675 6.217 1.00 0.00 N ATOM 427 CA PRO A 32 7.904 -1.416 4.968 1.00 0.00 C ATOM 428 C PRO A 32 8.159 -2.910 5.137 1.00 0.00 C ATOM 429 O PRO A 32 9.208 -3.318 5.638 1.00 0.00 O ATOM 430 CB PRO A 32 8.937 -0.800 4.024 1.00 0.00 C ATOM 431 CG PRO A 32 10.016 -0.301 4.921 1.00 0.00 C ATOM 432 CD PRO A 32 9.334 0.139 6.188 1.00 0.00 C ATOM 0 HA PRO A 32 6.879 -1.341 4.606 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.318 -1.538 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.504 0.010 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.748 -1.083 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.554 0.527 4.460 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.957 -0.044 7.064 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.110 1.206 6.174 1.00 0.00 H new ATOM 440 N HIS A 33 7.195 -3.722 4.717 1.00 0.00 N ATOM 441 CA HIS A 33 7.317 -5.171 4.824 1.00 0.00 C ATOM 442 C HIS A 33 6.156 -5.869 4.120 1.00 0.00 C ATOM 443 O HIS A 33 5.563 -6.806 4.655 1.00 0.00 O ATOM 444 CB HIS A 33 7.366 -5.593 6.294 1.00 0.00 C ATOM 445 CG HIS A 33 6.189 -5.124 7.092 1.00 0.00 C ATOM 446 ND1 HIS A 33 6.285 -4.711 8.405 1.00 0.00 N ATOM 447 CD2 HIS A 33 4.881 -5.001 6.757 1.00 0.00 C ATOM 448 CE1 HIS A 33 5.090 -4.357 8.842 1.00 0.00 C ATOM 449 NE2 HIS A 33 4.221 -4.523 7.862 1.00 0.00 N ATOM 0 H HIS A 33 6.321 -3.402 4.300 1.00 0.00 H new ATOM 0 HA HIS A 33 8.245 -5.469 4.337 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.422 -6.680 6.350 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.279 -5.203 6.745 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.145 -4.683 8.953 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.440 -5.235 5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.862 -3.993 9.833 1.00 0.00 H new ATOM 458 N SER A 34 5.836 -5.405 2.916 1.00 0.00 N ATOM 459 CA SER A 34 4.747 -5.984 2.141 1.00 0.00 C ATOM 460 C SER A 34 4.681 -5.366 0.748 1.00 0.00 C ATOM 461 O SER A 34 4.979 -4.185 0.568 1.00 0.00 O ATOM 462 CB SER A 34 3.414 -5.789 2.867 1.00 0.00 C ATOM 463 OG SER A 34 2.892 -7.027 3.315 1.00 0.00 O ATOM 0 H SER A 34 6.316 -4.630 2.457 1.00 0.00 H new ATOM 0 HA SER A 34 4.938 -7.052 2.034 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.553 -5.121 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.699 -5.310 2.198 1.00 0.00 H new ATOM 0 HG SER A 34 2.022 -7.187 2.893 1.00 0.00 H new ATOM 469 N ASP A 35 4.292 -6.173 -0.231 1.00 0.00 N ATOM 470 CA ASP A 35 4.189 -5.710 -1.609 1.00 0.00 C ATOM 471 C ASP A 35 3.080 -4.675 -1.762 1.00 0.00 C ATOM 472 O ASP A 35 3.225 -3.703 -2.503 1.00 0.00 O ATOM 473 CB ASP A 35 3.931 -6.891 -2.547 1.00 0.00 C ATOM 474 CG ASP A 35 4.253 -6.565 -3.991 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.449 -6.391 -4.308 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.311 -6.482 -4.807 1.00 0.00 O ATOM 0 H ASP A 35 4.042 -7.153 -0.096 1.00 0.00 H new ATOM 0 HA ASP A 35 5.135 -5.239 -1.875 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.531 -7.743 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.886 -7.191 -2.470 1.00 0.00 H new ATOM 481 N PHE A 36 1.970 -4.888 -1.062 1.00 0.00 N ATOM 482 CA PHE A 36 0.840 -3.969 -1.131 1.00 0.00 C ATOM 483 C PHE A 36 1.251 -2.560 -0.713 1.00 0.00 C ATOM 484 O PHE A 36 0.621 -1.578 -1.108 1.00 0.00 O ATOM 485 CB PHE A 36 -0.315 -4.467 -0.258 1.00 0.00 C ATOM 486 CG PHE A 36 0.005 -4.517 1.209 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.144 -3.350 1.942 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.160 -5.733 1.855 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.434 -3.393 3.293 1.00 0.00 C ATOM 490 CE2 PHE A 36 0.449 -5.783 3.205 1.00 0.00 C ATOM 491 CZ PHE A 36 0.586 -4.613 3.925 1.00 0.00 C ATOM 0 H PHE A 36 1.829 -5.686 -0.443 1.00 0.00 H new ATOM 0 HA PHE A 36 0.503 -3.932 -2.167 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.177 -3.818 -0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.604 -5.464 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.024 -2.395 1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.054 -6.652 1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.542 -2.476 3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 36 0.568 -6.737 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.812 -4.651 4.980 1.00 0.00 H new ATOM 501 N CYS A 37 2.313 -2.462 0.081 1.00 0.00 N ATOM 502 CA CYS A 37 2.803 -1.167 0.537 1.00 0.00 C ATOM 503 C CYS A 37 3.360 -0.369 -0.634 1.00 0.00 C ATOM 504 O CYS A 37 3.213 0.852 -0.693 1.00 0.00 O ATOM 505 CB CYS A 37 3.879 -1.348 1.610 1.00 0.00 C ATOM 506 SG CYS A 37 3.481 -2.613 2.860 1.00 0.00 S ATOM 0 H CYS A 37 2.849 -3.261 0.421 1.00 0.00 H new ATOM 0 HA CYS A 37 1.968 -0.617 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.818 -1.615 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.039 -0.394 2.113 1.00 0.00 H new ATOM 511 N LEU A 38 3.994 -1.068 -1.571 1.00 0.00 N ATOM 512 CA LEU A 38 4.563 -0.424 -2.748 1.00 0.00 C ATOM 513 C LEU A 38 3.469 0.272 -3.552 1.00 0.00 C ATOM 514 O LEU A 38 3.714 1.286 -4.207 1.00 0.00 O ATOM 515 CB LEU A 38 5.281 -1.454 -3.623 1.00 0.00 C ATOM 516 CG LEU A 38 6.749 -1.697 -3.266 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.568 -0.435 -3.488 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.875 -2.170 -1.826 1.00 0.00 C ATOM 0 H LEU A 38 4.126 -2.079 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 38 5.286 0.322 -2.418 1.00 0.00 H new ATOM 0 HB2 LEU A 38 4.745 -2.401 -3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.225 -1.128 -4.662 1.00 0.00 H new ATOM 0 HG LEU A 38 7.138 -2.478 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.609 -0.627 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.503 -0.139 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.179 0.366 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.926 -2.338 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.469 -1.411 -1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.321 -3.100 -1.699 1.00 0.00 H new ATOM 530 N GLY A 39 2.258 -0.277 -3.490 1.00 0.00 N ATOM 531 CA GLY A 39 1.141 0.304 -4.209 1.00 0.00 C ATOM 532 C GLY A 39 0.643 1.580 -3.560 1.00 0.00 C ATOM 533 O GLY A 39 0.304 2.543 -4.248 1.00 0.00 O ATOM 0 H GLY A 39 2.032 -1.115 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.442 0.514 -5.235 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.327 -0.419 -4.257 1.00 0.00 H new ATOM 537 N CYS A 40 0.604 1.590 -2.231 1.00 0.00 N ATOM 538 CA CYS A 40 0.151 2.763 -1.493 1.00 0.00 C ATOM 539 C CYS A 40 1.222 3.848 -1.501 1.00 0.00 C ATOM 540 O CYS A 40 0.939 5.014 -1.778 1.00 0.00 O ATOM 541 CB CYS A 40 -0.197 2.383 -0.052 1.00 0.00 C ATOM 542 SG CYS A 40 -1.912 1.809 0.172 1.00 0.00 S ATOM 0 H CYS A 40 0.880 0.802 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.742 3.151 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.484 1.599 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.027 3.246 0.591 1.00 0.00 H new ATOM 547 N ALA A 41 2.453 3.453 -1.197 1.00 0.00 N ATOM 548 CA ALA A 41 3.570 4.381 -1.169 1.00 0.00 C ATOM 549 C ALA A 41 4.146 4.591 -2.566 1.00 0.00 C ATOM 550 O ALA A 41 5.212 4.071 -2.894 1.00 0.00 O ATOM 551 CB ALA A 41 4.647 3.873 -0.221 1.00 0.00 C ATOM 0 H ALA A 41 2.700 2.491 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 41 3.206 5.343 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.480 4.576 -0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.234 3.780 0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.000 2.899 -0.560 1.00 0.00 H new ATOM 557 N ALA A 42 3.431 5.355 -3.386 1.00 0.00 N ATOM 558 CA ALA A 42 3.870 5.633 -4.749 1.00 0.00 C ATOM 559 C ALA A 42 5.073 6.570 -4.761 1.00 0.00 C ATOM 560 O ALA A 42 5.035 7.654 -4.178 1.00 0.00 O ATOM 561 CB ALA A 42 2.728 6.227 -5.558 1.00 0.00 C ATOM 0 H ALA A 42 2.546 5.792 -3.131 1.00 0.00 H new ATOM 0 HA ALA A 42 4.174 4.691 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.068 6.430 -6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.898 5.521 -5.588 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.398 7.156 -5.093 1.00 0.00 H new ATOM 567 N ALA A 43 6.140 6.146 -5.431 1.00 0.00 N ATOM 568 CA ALA A 43 7.355 6.947 -5.523 1.00 0.00 C ATOM 569 C ALA A 43 7.922 7.250 -4.137 1.00 0.00 C ATOM 570 O ALA A 43 7.499 8.201 -3.481 1.00 0.00 O ATOM 571 CB ALA A 43 7.076 8.240 -6.275 1.00 0.00 C ATOM 0 H ALA A 43 6.188 5.251 -5.919 1.00 0.00 H new ATOM 0 HA ALA A 43 8.100 6.371 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.991 8.829 -6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.725 8.008 -7.280 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.312 8.810 -5.747 1.00 0.00 H new ATOM 577 N PRO A 44 8.893 6.442 -3.673 1.00 0.00 N ATOM 578 CA PRO A 44 9.516 6.633 -2.358 1.00 0.00 C ATOM 579 C PRO A 44 9.955 8.077 -2.126 1.00 0.00 C ATOM 580 O PRO A 44 10.956 8.526 -2.684 1.00 0.00 O ATOM 581 CB PRO A 44 10.732 5.707 -2.410 1.00 0.00 C ATOM 582 CG PRO A 44 10.345 4.630 -3.362 1.00 0.00 C ATOM 583 CD PRO A 44 9.460 5.282 -4.390 1.00 0.00 C ATOM 0 HA PRO A 44 8.827 6.413 -1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.620 6.238 -2.752 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.963 5.301 -1.425 1.00 0.00 H new ATOM 0 HG2 PRO A 44 11.225 4.188 -3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.819 3.826 -2.848 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.026 5.591 -5.269 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.680 4.604 -4.736 1.00 0.00 H new ATOM 591 N PRO A 45 9.208 8.828 -1.296 1.00 0.00 N ATOM 592 CA PRO A 45 9.530 10.228 -0.996 1.00 0.00 C ATOM 593 C PRO A 45 10.973 10.404 -0.532 1.00 0.00 C ATOM 594 O PRO A 45 11.665 11.327 -0.963 1.00 0.00 O ATOM 595 CB PRO A 45 8.559 10.584 0.132 1.00 0.00 C ATOM 596 CG PRO A 45 7.412 9.652 -0.046 1.00 0.00 C ATOM 597 CD PRO A 45 7.997 8.377 -0.586 1.00 0.00 C ATOM 0 HA PRO A 45 9.434 10.865 -1.875 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.024 10.457 1.109 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.238 11.624 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 45 6.901 9.477 0.900 1.00 0.00 H new ATOM 0 HG3 PRO A 45 6.675 10.066 -0.735 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.238 7.676 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 45 7.304 7.870 -1.257 1.00 0.00 H new ATOM 605 N ALA A 46 11.419 9.516 0.350 1.00 0.00 N ATOM 606 CA ALA A 46 12.780 9.575 0.872 1.00 0.00 C ATOM 607 C ALA A 46 13.415 8.189 0.910 1.00 0.00 C ATOM 608 O ALA A 46 12.716 7.175 0.915 1.00 0.00 O ATOM 609 CB ALA A 46 12.783 10.197 2.261 1.00 0.00 C ATOM 0 H ALA A 46 10.859 8.747 0.718 1.00 0.00 H new ATOM 0 HA ALA A 46 13.373 10.198 0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.804 10.236 2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.377 11.207 2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.170 9.594 2.931 1.00 0.00 H new ATOM 615 N PRO A 47 14.758 8.124 0.937 1.00 0.00 N ATOM 616 CA PRO A 47 15.487 6.853 0.975 1.00 0.00 C ATOM 617 C PRO A 47 15.346 6.145 2.318 1.00 0.00 C ATOM 618 O PRO A 47 14.515 6.521 3.145 1.00 0.00 O ATOM 619 CB PRO A 47 16.940 7.269 0.740 1.00 0.00 C ATOM 620 CG PRO A 47 17.013 8.675 1.225 1.00 0.00 C ATOM 621 CD PRO A 47 15.669 9.285 0.934 1.00 0.00 C ATOM 0 HA PRO A 47 15.109 6.144 0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 47 17.630 6.625 1.286 1.00 0.00 H new ATOM 0 HB3 PRO A 47 17.206 7.199 -0.315 1.00 0.00 H new ATOM 0 HG2 PRO A 47 17.234 8.709 2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 47 17.808 9.222 0.718 1.00 0.00 H new ATOM 0 HD2 PRO A 47 15.388 10.018 1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 47 15.661 9.800 -0.027 1.00 0.00 H new ATOM 629 N PHE A 48 16.163 5.119 2.529 1.00 0.00 N ATOM 630 CA PHE A 48 16.131 4.358 3.773 1.00 0.00 C ATOM 631 C PHE A 48 16.769 5.148 4.910 1.00 0.00 C ATOM 632 O PHE A 48 17.496 6.114 4.677 1.00 0.00 O ATOM 633 CB PHE A 48 16.853 3.021 3.596 1.00 0.00 C ATOM 634 CG PHE A 48 16.742 2.117 4.790 1.00 0.00 C ATOM 635 CD1 PHE A 48 15.511 1.616 5.185 1.00 0.00 C ATOM 636 CD2 PHE A 48 17.868 1.769 5.520 1.00 0.00 C ATOM 637 CE1 PHE A 48 15.406 0.783 6.283 1.00 0.00 C ATOM 638 CE2 PHE A 48 17.768 0.937 6.619 1.00 0.00 C ATOM 639 CZ PHE A 48 16.537 0.444 7.001 1.00 0.00 C ATOM 0 H PHE A 48 16.856 4.795 1.854 1.00 0.00 H new ATOM 0 HA PHE A 48 15.088 4.168 4.028 1.00 0.00 H new ATOM 0 HB2 PHE A 48 16.445 2.510 2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 48 17.907 3.211 3.391 1.00 0.00 H new ATOM 0 HD1 PHE A 48 14.624 1.880 4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 48 18.834 2.152 5.227 1.00 0.00 H new ATOM 0 HE1 PHE A 48 14.442 0.398 6.579 1.00 0.00 H new ATOM 0 HE2 PHE A 48 18.653 0.673 7.179 1.00 0.00 H new ATOM 0 HZ PHE A 48 16.458 -0.206 7.860 1.00 0.00 H new ATOM 649 N ARG A 49 16.493 4.732 6.142 1.00 0.00 N ATOM 650 CA ARG A 49 17.040 5.400 7.316 1.00 0.00 C ATOM 651 C ARG A 49 18.566 5.384 7.289 1.00 0.00 C ATOM 652 O ARG A 49 19.190 4.366 7.584 1.00 0.00 O ATOM 653 CB ARG A 49 16.535 4.728 8.594 1.00 0.00 C ATOM 654 CG ARG A 49 15.097 5.080 8.939 1.00 0.00 C ATOM 655 CD ARG A 49 14.133 3.995 8.484 1.00 0.00 C ATOM 656 NE ARG A 49 12.880 4.553 7.979 1.00 0.00 N ATOM 657 CZ ARG A 49 11.888 4.975 8.760 1.00 0.00 C ATOM 658 NH1 ARG A 49 12.000 4.910 10.082 1.00 0.00 N ATOM 659 NH2 ARG A 49 10.781 5.465 8.220 1.00 0.00 N ATOM 0 H ARG A 49 15.893 3.934 6.353 1.00 0.00 H new ATOM 0 HA ARG A 49 16.704 6.437 7.302 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.619 3.647 8.484 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.180 5.015 9.425 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.004 5.222 10.016 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.830 6.026 8.468 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.603 3.396 7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.922 3.325 9.317 1.00 0.00 H new ATOM 0 HE ARG A 49 12.759 4.623 6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.850 4.535 10.504 1.00 0.00 H new ATOM 0 HH12 ARG A 49 11.236 5.235 10.675 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.689 5.519 7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.021 5.788 8.819 1.00 0.00 H new ATOM 673 N LEU A 50 19.158 6.520 6.934 1.00 0.00 N ATOM 674 CA LEU A 50 20.610 6.635 6.868 1.00 0.00 C ATOM 675 C LEU A 50 21.211 6.751 8.266 1.00 0.00 C ATOM 676 O LEU A 50 21.378 7.852 8.791 1.00 0.00 O ATOM 677 CB LEU A 50 21.010 7.849 6.028 1.00 0.00 C ATOM 678 CG LEU A 50 20.428 7.875 4.612 1.00 0.00 C ATOM 679 CD1 LEU A 50 19.179 8.741 4.565 1.00 0.00 C ATOM 680 CD2 LEU A 50 21.466 8.378 3.618 1.00 0.00 C ATOM 0 H LEU A 50 18.655 7.373 6.688 1.00 0.00 H new ATOM 0 HA LEU A 50 20.999 5.732 6.397 1.00 0.00 H new ATOM 0 HB2 LEU A 50 20.696 8.753 6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 50 22.097 7.882 5.959 1.00 0.00 H new ATOM 0 HG LEU A 50 20.151 6.858 4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 50 18.779 8.748 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 50 18.431 8.338 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 50 19.431 9.759 4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 50 21.035 8.390 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 50 21.774 9.387 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 50 22.333 7.718 3.632 1.00 0.00 H new ATOM 692 N LEU A 51 21.533 5.607 8.863 1.00 0.00 N ATOM 693 CA LEU A 51 22.115 5.580 10.199 1.00 0.00 C ATOM 694 C LEU A 51 23.367 4.710 10.228 1.00 0.00 C ATOM 695 O LEU A 51 23.800 4.193 9.197 1.00 0.00 O ATOM 696 CB LEU A 51 21.093 5.063 11.213 1.00 0.00 C ATOM 697 CG LEU A 51 19.864 5.954 11.404 1.00 0.00 C ATOM 698 CD1 LEU A 51 18.614 5.110 11.601 1.00 0.00 C ATOM 699 CD2 LEU A 51 20.066 6.893 12.584 1.00 0.00 C ATOM 0 H LEU A 51 21.400 4.687 8.442 1.00 0.00 H new ATOM 0 HA LEU A 51 22.397 6.598 10.468 1.00 0.00 H new ATOM 0 HB2 LEU A 51 20.761 4.074 10.899 1.00 0.00 H new ATOM 0 HB3 LEU A 51 21.589 4.942 12.176 1.00 0.00 H new ATOM 0 HG LEU A 51 19.732 6.554 10.504 1.00 0.00 H new ATOM 0 HD11 LEU A 51 17.752 5.763 11.735 1.00 0.00 H new ATOM 0 HD12 LEU A 51 18.459 4.479 10.726 1.00 0.00 H new ATOM 0 HD13 LEU A 51 18.734 4.482 12.484 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.182 7.520 12.706 1.00 0.00 H new ATOM 0 HD22 LEU A 51 20.224 6.309 13.491 1.00 0.00 H new ATOM 0 HD23 LEU A 51 20.936 7.524 12.402 1.00 0.00 H new ATOM 711 N TRP A 52 23.950 4.554 11.412 1.00 0.00 N ATOM 712 CA TRP A 52 25.157 3.750 11.570 1.00 0.00 C ATOM 713 C TRP A 52 24.876 2.267 11.322 1.00 0.00 C ATOM 714 O TRP A 52 25.619 1.605 10.598 1.00 0.00 O ATOM 715 CB TRP A 52 25.753 3.948 12.967 1.00 0.00 C ATOM 716 CG TRP A 52 26.388 5.291 13.155 1.00 0.00 C ATOM 717 CD1 TRP A 52 25.877 6.351 13.847 1.00 0.00 C ATOM 718 CD2 TRP A 52 27.654 5.721 12.641 1.00 0.00 C ATOM 719 NE1 TRP A 52 26.746 7.413 13.796 1.00 0.00 N ATOM 720 CE2 TRP A 52 27.846 7.050 13.062 1.00 0.00 C ATOM 721 CE3 TRP A 52 28.646 5.111 11.868 1.00 0.00 C ATOM 722 CZ2 TRP A 52 28.987 7.779 12.735 1.00 0.00 C ATOM 723 CZ3 TRP A 52 29.778 5.835 11.543 1.00 0.00 C ATOM 724 CH2 TRP A 52 29.940 7.156 11.977 1.00 0.00 C ATOM 0 H TRP A 52 23.607 4.973 12.276 1.00 0.00 H new ATOM 0 HA TRP A 52 25.879 4.086 10.825 1.00 0.00 H new ATOM 0 HB2 TRP A 52 24.967 3.818 13.711 1.00 0.00 H new ATOM 0 HB3 TRP A 52 26.497 3.173 13.150 1.00 0.00 H new ATOM 0 HD1 TRP A 52 24.927 6.354 14.360 1.00 0.00 H new ATOM 0 HE1 TRP A 52 26.598 8.323 14.233 1.00 0.00 H new ATOM 0 HE3 TRP A 52 28.530 4.092 11.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 29.114 8.799 13.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 30.550 5.374 10.945 1.00 0.00 H new ATOM 0 HH2 TRP A 52 30.836 7.695 11.708 1.00 0.00 H new ATOM 735 N PRO A 53 23.799 1.717 11.917 1.00 0.00 N ATOM 736 CA PRO A 53 23.442 0.304 11.743 1.00 0.00 C ATOM 737 C PRO A 53 23.368 -0.097 10.273 1.00 0.00 C ATOM 738 O PRO A 53 24.347 -0.690 9.773 1.00 0.00 O ATOM 739 CB PRO A 53 22.062 0.200 12.395 1.00 0.00 C ATOM 740 CG PRO A 53 22.030 1.305 13.392 1.00 0.00 C ATOM 741 CD PRO A 53 22.847 2.420 12.799 1.00 0.00 C ATOM 742 OXT PRO A 53 22.332 0.185 9.635 1.00 0.00 O ATOM 0 HA PRO A 53 24.186 -0.360 12.183 1.00 0.00 H new ATOM 0 HB2 PRO A 53 21.267 0.309 11.658 1.00 0.00 H new ATOM 0 HB3 PRO A 53 21.922 -0.769 12.874 1.00 0.00 H new ATOM 0 HG2 PRO A 53 21.007 1.629 13.583 1.00 0.00 H new ATOM 0 HG3 PRO A 53 22.445 0.982 14.347 1.00 0.00 H new ATOM 0 HD2 PRO A 53 22.225 3.121 12.241 1.00 0.00 H new ATOM 0 HD3 PRO A 53 23.362 2.994 13.569 1.00 0.00 H new TER 750 PRO A 53