USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 144:sc= 0.022 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -113:sc= 0.78 (180deg=-1.12!) USER MOD Single : A 10 SER OG : rot -150:sc= -0.305 USER MOD Single : A 13 SER OG : rot -14:sc= 0.835 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 100:sc= 1.22 USER MOD Single : A 24 SER OG : rot -5:sc= -0.229 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -70:sc= 0.959 USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= -0.0208 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.483 -3.160 -2.638 1.00 0.00 N ATOM 2 CA LYS A 1 -13.359 -2.458 -3.298 1.00 0.00 C ATOM 3 C LYS A 1 -12.152 -2.433 -2.371 1.00 0.00 C ATOM 4 O LYS A 1 -12.299 -2.221 -1.170 1.00 0.00 O ATOM 5 CB LYS A 1 -13.800 -1.029 -3.633 1.00 0.00 C ATOM 6 CG LYS A 1 -12.762 -0.230 -4.409 1.00 0.00 C ATOM 7 CD LYS A 1 -13.090 1.254 -4.411 1.00 0.00 C ATOM 8 CE LYS A 1 -12.016 2.062 -5.123 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.063 3.501 -4.743 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.380 -2.704 -2.901 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.498 -4.154 -2.943 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.362 -3.116 -1.606 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.081 -2.978 -4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.721 -1.070 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.031 -0.504 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.777 -0.386 -3.968 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.713 -0.594 -5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.051 1.414 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.191 1.607 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.034 1.654 -4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.144 1.966 -6.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.349 4.068 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.751 3.635 -3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.122 3.806 -4.423 1.00 0.00 H new ATOM 25 N CYS A 2 -10.975 -2.660 -2.931 1.00 0.00 N ATOM 26 CA CYS A 2 -9.743 -2.664 -2.158 1.00 0.00 C ATOM 27 C CYS A 2 -8.554 -2.488 -3.086 1.00 0.00 C ATOM 28 O CYS A 2 -8.649 -2.742 -4.288 1.00 0.00 O ATOM 29 CB CYS A 2 -9.611 -3.955 -1.341 1.00 0.00 C ATOM 30 SG CYS A 2 -9.719 -5.492 -2.312 1.00 0.00 S ATOM 0 H CYS A 2 -10.846 -2.845 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.768 -1.831 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.655 -3.940 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.391 -3.968 -0.580 1.00 0.00 H new ATOM 35 N LEU A 3 -7.453 -2.031 -2.525 1.00 0.00 N ATOM 36 CA LEU A 3 -6.238 -1.798 -3.283 1.00 0.00 C ATOM 37 C LEU A 3 -5.479 -3.103 -3.492 1.00 0.00 C ATOM 38 O LEU A 3 -5.128 -3.783 -2.530 1.00 0.00 O ATOM 39 CB LEU A 3 -5.375 -0.790 -2.534 1.00 0.00 C ATOM 40 CG LEU A 3 -6.062 0.544 -2.249 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.187 1.416 -1.370 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.398 1.264 -3.546 1.00 0.00 C ATOM 0 H LEU A 3 -7.374 -1.811 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.492 -1.400 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.061 -1.232 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.471 -0.602 -3.114 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.992 0.342 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.693 2.362 -1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.998 0.907 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.240 1.607 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.887 2.212 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.482 1.453 -4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.067 0.644 -4.143 1.00 0.00 H new ATOM 54 N ALA A 4 -5.240 -3.458 -4.745 1.00 0.00 N ATOM 55 CA ALA A 4 -4.542 -4.697 -5.067 1.00 0.00 C ATOM 56 C ALA A 4 -3.031 -4.564 -4.891 1.00 0.00 C ATOM 57 O ALA A 4 -2.544 -3.652 -4.214 1.00 0.00 O ATOM 58 CB ALA A 4 -4.875 -5.122 -6.491 1.00 0.00 C ATOM 0 H ALA A 4 -5.518 -2.907 -5.557 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.882 -5.463 -4.370 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.351 -6.048 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.950 -5.280 -6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.563 -4.342 -7.186 1.00 0.00 H new ATOM 64 N GLU A 5 -2.302 -5.491 -5.492 1.00 0.00 N ATOM 65 CA GLU A 5 -0.855 -5.514 -5.413 1.00 0.00 C ATOM 66 C GLU A 5 -0.239 -4.282 -6.063 1.00 0.00 C ATOM 67 O GLU A 5 -0.519 -3.960 -7.217 1.00 0.00 O ATOM 68 CB GLU A 5 -0.286 -6.793 -6.053 1.00 0.00 C ATOM 69 CG GLU A 5 -0.762 -7.065 -7.479 1.00 0.00 C ATOM 70 CD GLU A 5 -2.150 -7.682 -7.544 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.736 -7.957 -6.473 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.653 -7.894 -8.663 1.00 0.00 O ATOM 0 H GLU A 5 -2.700 -6.248 -6.048 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.591 -5.507 -4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.802 -6.728 -6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.553 -7.645 -5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.761 -6.130 -8.039 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.053 -7.731 -7.970 1.00 0.00 H new ATOM 79 N ALA A 6 0.597 -3.602 -5.288 1.00 0.00 N ATOM 80 CA ALA A 6 1.288 -2.393 -5.725 1.00 0.00 C ATOM 81 C ALA A 6 0.307 -1.269 -6.027 1.00 0.00 C ATOM 82 O ALA A 6 0.424 -0.584 -7.041 1.00 0.00 O ATOM 83 CB ALA A 6 2.178 -2.680 -6.930 1.00 0.00 C ATOM 0 H ALA A 6 0.817 -3.876 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 6 1.924 -2.062 -4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.682 -1.763 -7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.921 -3.431 -6.663 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.567 -3.051 -7.753 1.00 0.00 H new ATOM 89 N ALA A 7 -0.655 -1.072 -5.136 1.00 0.00 N ATOM 90 CA ALA A 7 -1.642 -0.013 -5.324 1.00 0.00 C ATOM 91 C ALA A 7 -1.519 1.036 -4.227 1.00 0.00 C ATOM 92 O ALA A 7 -1.633 0.713 -3.049 1.00 0.00 O ATOM 93 CB ALA A 7 -3.048 -0.592 -5.355 1.00 0.00 C ATOM 0 H ALA A 7 -0.774 -1.623 -4.286 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.448 0.469 -6.282 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.770 0.213 -5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.131 -1.302 -6.178 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.252 -1.102 -4.414 1.00 0.00 H new ATOM 99 N ASP A 8 -1.263 2.277 -4.626 1.00 0.00 N ATOM 100 CA ASP A 8 -1.091 3.390 -3.687 1.00 0.00 C ATOM 101 C ASP A 8 -2.236 3.482 -2.683 1.00 0.00 C ATOM 102 O ASP A 8 -3.411 3.475 -3.053 1.00 0.00 O ATOM 103 CB ASP A 8 -0.950 4.713 -4.444 1.00 0.00 C ATOM 104 CG ASP A 8 0.360 4.810 -5.203 1.00 0.00 C ATOM 105 OD1 ASP A 8 0.606 3.951 -6.077 1.00 0.00 O ATOM 106 OD2 ASP A 8 1.144 5.741 -4.923 1.00 0.00 O ATOM 0 H ASP A 8 -1.168 2.544 -5.606 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.177 3.195 -3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.780 4.819 -5.143 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.020 5.541 -3.739 1.00 0.00 H new ATOM 111 N CYS A 9 -1.871 3.570 -1.410 1.00 0.00 N ATOM 112 CA CYS A 9 -2.839 3.666 -0.327 1.00 0.00 C ATOM 113 C CYS A 9 -2.859 5.061 0.273 1.00 0.00 C ATOM 114 O CYS A 9 -1.839 5.751 0.318 1.00 0.00 O ATOM 115 CB CYS A 9 -2.542 2.630 0.763 1.00 0.00 C ATOM 116 SG CYS A 9 -0.805 2.069 0.824 1.00 0.00 S ATOM 0 H CYS A 9 -0.899 3.577 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.823 3.460 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.807 3.054 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.185 1.764 0.608 1.00 0.00 H new ATOM 121 N SER A 10 -4.029 5.468 0.736 1.00 0.00 N ATOM 122 CA SER A 10 -4.197 6.777 1.340 1.00 0.00 C ATOM 123 C SER A 10 -3.682 6.764 2.779 1.00 0.00 C ATOM 124 O SER A 10 -4.015 5.873 3.558 1.00 0.00 O ATOM 125 CB SER A 10 -5.668 7.176 1.305 1.00 0.00 C ATOM 126 OG SER A 10 -6.201 7.045 -0.001 1.00 0.00 O ATOM 0 H SER A 10 -4.880 4.907 0.704 1.00 0.00 H new ATOM 0 HA SER A 10 -3.620 7.508 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.234 6.552 1.996 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.777 8.206 1.644 1.00 0.00 H new ATOM 0 HG SER A 10 -6.916 7.703 -0.130 1.00 0.00 H new ATOM 132 N PRO A 11 -2.845 7.748 3.135 1.00 0.00 N ATOM 133 CA PRO A 11 -2.250 7.852 4.477 1.00 0.00 C ATOM 134 C PRO A 11 -3.271 8.132 5.579 1.00 0.00 C ATOM 135 O PRO A 11 -3.303 7.440 6.592 1.00 0.00 O ATOM 136 CB PRO A 11 -1.282 9.033 4.341 1.00 0.00 C ATOM 137 CG PRO A 11 -1.821 9.829 3.204 1.00 0.00 C ATOM 138 CD PRO A 11 -2.386 8.827 2.246 1.00 0.00 C ATOM 0 HA PRO A 11 -1.781 6.914 4.774 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.245 9.623 5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.266 8.692 4.141 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.589 10.525 3.542 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.037 10.422 2.734 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.205 9.245 1.661 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.635 8.476 1.538 1.00 0.00 H new ATOM 146 N TRP A 12 -4.084 9.165 5.391 1.00 0.00 N ATOM 147 CA TRP A 12 -5.076 9.535 6.391 1.00 0.00 C ATOM 148 C TRP A 12 -6.309 8.647 6.305 1.00 0.00 C ATOM 149 O TRP A 12 -6.699 8.015 7.286 1.00 0.00 O ATOM 150 CB TRP A 12 -5.485 11.002 6.228 1.00 0.00 C ATOM 151 CG TRP A 12 -4.335 11.957 6.308 1.00 0.00 C ATOM 152 CD1 TRP A 12 -3.712 12.396 7.440 1.00 0.00 C ATOM 153 CD2 TRP A 12 -3.685 12.612 5.213 1.00 0.00 C ATOM 154 NE1 TRP A 12 -2.704 13.270 7.115 1.00 0.00 N ATOM 155 CE2 TRP A 12 -2.670 13.422 5.754 1.00 0.00 C ATOM 156 CE3 TRP A 12 -3.860 12.588 3.827 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -1.833 14.201 4.958 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -3.030 13.362 3.037 1.00 0.00 C ATOM 159 CH2 TRP A 12 -2.029 14.159 3.604 1.00 0.00 C ATOM 0 H TRP A 12 -4.076 9.757 4.561 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.619 9.396 7.371 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.984 11.127 5.267 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.212 11.256 7.000 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.974 12.099 8.445 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -2.082 13.731 7.779 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.630 11.976 3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.058 14.815 5.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.156 13.351 1.964 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.398 14.753 2.960 1.00 0.00 H new ATOM 170 N SER A 13 -6.924 8.604 5.130 1.00 0.00 N ATOM 171 CA SER A 13 -8.123 7.800 4.916 1.00 0.00 C ATOM 172 C SER A 13 -8.356 7.572 3.429 1.00 0.00 C ATOM 173 O SER A 13 -8.149 8.475 2.617 1.00 0.00 O ATOM 174 CB SER A 13 -9.358 8.485 5.521 1.00 0.00 C ATOM 175 OG SER A 13 -9.233 8.651 6.923 1.00 0.00 O ATOM 0 H SER A 13 -6.611 9.118 4.307 1.00 0.00 H new ATOM 0 HA SER A 13 -7.970 6.841 5.410 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.501 9.458 5.051 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.246 7.892 5.303 1.00 0.00 H new ATOM 0 HG SER A 13 -8.491 8.102 7.253 1.00 0.00 H new ATOM 181 N GLY A 14 -8.784 6.367 3.083 1.00 0.00 N ATOM 182 CA GLY A 14 -9.047 6.031 1.700 1.00 0.00 C ATOM 183 C GLY A 14 -9.413 4.573 1.544 1.00 0.00 C ATOM 184 O GLY A 14 -9.909 3.955 2.487 1.00 0.00 O ATOM 0 H GLY A 14 -8.955 5.609 3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.858 6.653 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.167 6.253 1.097 1.00 0.00 H new ATOM 188 N ASP A 15 -9.159 4.020 0.367 1.00 0.00 N ATOM 189 CA ASP A 15 -9.459 2.619 0.098 1.00 0.00 C ATOM 190 C ASP A 15 -8.519 1.711 0.872 1.00 0.00 C ATOM 191 O ASP A 15 -7.337 2.015 1.038 1.00 0.00 O ATOM 192 CB ASP A 15 -9.352 2.307 -1.392 1.00 0.00 C ATOM 193 CG ASP A 15 -10.423 2.990 -2.215 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.614 2.666 -2.039 1.00 0.00 O ATOM 195 OD2 ASP A 15 -10.081 3.843 -3.063 1.00 0.00 O ATOM 0 H ASP A 15 -8.745 4.520 -0.419 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.484 2.437 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.371 2.616 -1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.421 1.229 -1.538 1.00 0.00 H new ATOM 200 N SER A 16 -9.047 0.598 1.341 1.00 0.00 N ATOM 201 CA SER A 16 -8.257 -0.359 2.092 1.00 0.00 C ATOM 202 C SER A 16 -7.597 -1.360 1.156 1.00 0.00 C ATOM 203 O SER A 16 -8.153 -1.706 0.119 1.00 0.00 O ATOM 204 CB SER A 16 -9.135 -1.086 3.105 1.00 0.00 C ATOM 205 OG SER A 16 -9.960 -0.173 3.806 1.00 0.00 O ATOM 0 H SER A 16 -10.024 0.333 1.215 1.00 0.00 H new ATOM 0 HA SER A 16 -7.475 0.182 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.754 -1.823 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.508 -1.631 3.810 1.00 0.00 H new ATOM 0 HG SER A 16 -10.516 -0.661 4.449 1.00 0.00 H new ATOM 211 N CYS A 17 -6.416 -1.825 1.527 1.00 0.00 N ATOM 212 CA CYS A 17 -5.688 -2.795 0.719 1.00 0.00 C ATOM 213 C CYS A 17 -6.400 -4.146 0.745 1.00 0.00 C ATOM 214 O CYS A 17 -6.946 -4.547 1.778 1.00 0.00 O ATOM 215 CB CYS A 17 -4.262 -2.985 1.248 1.00 0.00 C ATOM 216 SG CYS A 17 -3.336 -1.442 1.544 1.00 0.00 S ATOM 0 H CYS A 17 -5.938 -1.547 2.384 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.649 -2.413 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.309 -3.547 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.705 -3.594 0.536 1.00 0.00 H new ATOM 221 N CYS A 18 -6.365 -4.858 -0.372 1.00 0.00 N ATOM 222 CA CYS A 18 -6.963 -6.177 -0.452 1.00 0.00 C ATOM 223 C CYS A 18 -6.179 -7.103 0.449 1.00 0.00 C ATOM 224 O CYS A 18 -4.974 -6.949 0.602 1.00 0.00 O ATOM 225 CB CYS A 18 -6.951 -6.714 -1.889 1.00 0.00 C ATOM 226 SG CYS A 18 -7.857 -5.692 -3.098 1.00 0.00 S ATOM 0 H CYS A 18 -5.927 -4.541 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.004 -6.118 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.916 -6.808 -2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.378 -7.717 -1.890 1.00 0.00 H new ATOM 231 N LYS A 19 -6.854 -8.044 1.056 1.00 0.00 N ATOM 232 CA LYS A 19 -6.193 -8.970 1.946 1.00 0.00 C ATOM 233 C LYS A 19 -5.479 -10.053 1.146 1.00 0.00 C ATOM 234 O LYS A 19 -5.995 -10.524 0.134 1.00 0.00 O ATOM 235 CB LYS A 19 -7.195 -9.584 2.932 1.00 0.00 C ATOM 236 CG LYS A 19 -8.507 -10.053 2.310 1.00 0.00 C ATOM 237 CD LYS A 19 -9.535 -8.928 2.237 1.00 0.00 C ATOM 238 CE LYS A 19 -9.898 -8.409 3.621 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.839 -7.256 3.558 1.00 0.00 N ATOM 0 H LYS A 19 -7.858 -8.191 0.953 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.447 -8.425 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.722 -10.432 3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.419 -8.848 3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.317 -10.437 1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.912 -10.878 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.139 -8.111 1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.434 -9.288 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.349 -9.213 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.991 -8.108 4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.059 -6.935 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.400 -6.478 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.716 -7.549 3.082 1.00 0.00 H new ATOM 253 N PRO A 20 -4.268 -10.442 1.572 1.00 0.00 N ATOM 254 CA PRO A 20 -3.612 -9.918 2.761 1.00 0.00 C ATOM 255 C PRO A 20 -2.500 -8.898 2.466 1.00 0.00 C ATOM 256 O PRO A 20 -1.488 -8.872 3.165 1.00 0.00 O ATOM 257 CB PRO A 20 -3.006 -11.197 3.332 1.00 0.00 C ATOM 258 CG PRO A 20 -2.654 -12.029 2.128 1.00 0.00 C ATOM 259 CD PRO A 20 -3.429 -11.470 0.951 1.00 0.00 C ATOM 0 HA PRO A 20 -4.297 -9.371 3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.124 -10.981 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.714 -11.716 3.978 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.582 -11.991 1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.911 -13.075 2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.767 -11.049 0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.027 -12.237 0.460 1.00 0.00 H new ATOM 267 N TYR A 21 -2.680 -8.062 1.448 1.00 0.00 N ATOM 268 CA TYR A 21 -1.669 -7.061 1.107 1.00 0.00 C ATOM 269 C TYR A 21 -1.552 -6.013 2.205 1.00 0.00 C ATOM 270 O TYR A 21 -2.524 -5.692 2.890 1.00 0.00 O ATOM 271 CB TYR A 21 -1.962 -6.380 -0.235 1.00 0.00 C ATOM 272 CG TYR A 21 -2.105 -7.339 -1.398 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.311 -7.979 -1.663 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.035 -7.591 -2.242 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.440 -8.845 -2.732 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.157 -8.452 -3.313 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.360 -9.077 -3.554 1.00 0.00 C ATOM 278 OH TYR A 21 -2.482 -9.929 -4.623 1.00 0.00 O ATOM 0 H TYR A 21 -3.506 -8.055 0.849 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.720 -7.589 1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.880 -5.799 -0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.160 -5.676 -0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.161 -7.796 -1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.089 -7.105 -2.058 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.382 -9.337 -2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.312 -8.635 -3.960 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.608 -9.408 -5.444 1.00 0.00 H new ATOM 288 N LEU A 22 -0.346 -5.505 2.376 1.00 0.00 N ATOM 289 CA LEU A 22 -0.059 -4.517 3.398 1.00 0.00 C ATOM 290 C LEU A 22 0.381 -3.193 2.777 1.00 0.00 C ATOM 291 O LEU A 22 1.209 -3.175 1.867 1.00 0.00 O ATOM 292 CB LEU A 22 1.048 -5.061 4.302 1.00 0.00 C ATOM 293 CG LEU A 22 1.445 -4.167 5.476 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.359 -4.179 6.535 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.772 -4.618 6.067 1.00 0.00 C ATOM 0 H LEU A 22 0.462 -5.766 1.810 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.964 -4.328 3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.729 -6.026 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.933 -5.243 3.692 1.00 0.00 H new ATOM 0 HG LEU A 22 1.563 -3.147 5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.654 -3.538 7.366 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.572 -3.810 6.105 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.214 -5.197 6.896 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.038 -3.969 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.683 -5.645 6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.548 -4.563 5.303 1.00 0.00 H new ATOM 307 N CYS A 23 -0.155 -2.088 3.284 1.00 0.00 N ATOM 308 CA CYS A 23 0.216 -0.766 2.788 1.00 0.00 C ATOM 309 C CYS A 23 1.645 -0.458 3.220 1.00 0.00 C ATOM 310 O CYS A 23 1.971 -0.534 4.405 1.00 0.00 O ATOM 311 CB CYS A 23 -0.749 0.305 3.319 1.00 0.00 C ATOM 312 SG CYS A 23 -0.349 2.012 2.804 1.00 0.00 S ATOM 0 H CYS A 23 -0.845 -2.080 4.035 1.00 0.00 H new ATOM 0 HA CYS A 23 0.154 -0.759 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.758 0.065 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.757 0.260 4.408 1.00 0.00 H new ATOM 317 N SER A 24 2.502 -0.143 2.264 1.00 0.00 N ATOM 318 CA SER A 24 3.892 0.139 2.567 1.00 0.00 C ATOM 319 C SER A 24 4.354 1.417 1.884 1.00 0.00 C ATOM 320 O SER A 24 4.089 1.633 0.705 1.00 0.00 O ATOM 321 CB SER A 24 4.761 -1.041 2.132 1.00 0.00 C ATOM 322 OG SER A 24 4.549 -1.354 0.767 1.00 0.00 O ATOM 0 H SER A 24 2.260 -0.077 1.275 1.00 0.00 H new ATOM 0 HA SER A 24 3.990 0.283 3.643 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.812 -0.802 2.295 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.533 -1.911 2.748 1.00 0.00 H new ATOM 0 HG SER A 24 3.832 -0.790 0.410 1.00 0.00 H new ATOM 328 N CYS A 25 5.051 2.254 2.629 1.00 0.00 N ATOM 329 CA CYS A 25 5.558 3.505 2.100 1.00 0.00 C ATOM 330 C CYS A 25 7.077 3.450 2.057 1.00 0.00 C ATOM 331 O CYS A 25 7.756 3.868 2.994 1.00 0.00 O ATOM 332 CB CYS A 25 5.080 4.677 2.961 1.00 0.00 C ATOM 333 SG CYS A 25 4.625 6.160 2.006 1.00 0.00 S ATOM 0 H CYS A 25 5.280 2.088 3.609 1.00 0.00 H new ATOM 0 HA CYS A 25 5.179 3.655 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.219 4.356 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.867 4.940 3.668 1.00 0.00 H new ATOM 338 N ILE A 26 7.601 2.896 0.973 1.00 0.00 N ATOM 339 CA ILE A 26 9.041 2.754 0.801 1.00 0.00 C ATOM 340 C ILE A 26 9.692 4.060 0.340 1.00 0.00 C ATOM 341 O ILE A 26 9.065 5.116 0.349 1.00 0.00 O ATOM 342 CB ILE A 26 9.419 1.589 -0.159 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.564 1.586 -1.439 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.303 0.256 0.568 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.186 0.962 -1.283 1.00 0.00 C ATOM 0 H ILE A 26 7.048 2.536 0.195 1.00 0.00 H new ATOM 0 HA ILE A 26 9.435 2.505 1.786 1.00 0.00 H new ATOM 0 HB ILE A 26 10.453 1.741 -0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.445 2.614 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.104 1.050 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.569 -0.553 -0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.978 0.248 1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.278 0.118 0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.657 1.005 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.290 -0.078 -0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.621 1.511 -0.529 1.00 0.00 H new ATOM 357 N PHE A 27 10.970 3.979 -0.011 1.00 0.00 N ATOM 358 CA PHE A 27 11.742 5.151 -0.422 1.00 0.00 C ATOM 359 C PHE A 27 11.353 5.687 -1.803 1.00 0.00 C ATOM 360 O PHE A 27 10.811 6.782 -1.918 1.00 0.00 O ATOM 361 CB PHE A 27 13.239 4.823 -0.417 1.00 0.00 C ATOM 362 CG PHE A 27 13.831 4.629 0.955 1.00 0.00 C ATOM 363 CD1 PHE A 27 13.341 3.655 1.815 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.883 5.423 1.383 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.889 3.480 3.070 1.00 0.00 C ATOM 366 CE2 PHE A 27 15.434 5.252 2.638 1.00 0.00 C ATOM 367 CZ PHE A 27 14.937 4.279 3.483 1.00 0.00 C ATOM 0 H PHE A 27 11.499 3.107 -0.020 1.00 0.00 H new ATOM 0 HA PHE A 27 11.513 5.932 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.402 3.917 -1.001 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.776 5.627 -0.920 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.521 3.027 1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.277 6.185 0.727 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.498 2.718 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.253 5.879 2.958 1.00 0.00 H new ATOM 0 HZ PHE A 27 15.367 4.143 4.464 1.00 0.00 H new ATOM 377 N PHE A 28 11.680 4.934 -2.848 1.00 0.00 N ATOM 378 CA PHE A 28 11.405 5.366 -4.218 1.00 0.00 C ATOM 379 C PHE A 28 9.911 5.372 -4.523 1.00 0.00 C ATOM 380 O PHE A 28 9.402 6.283 -5.171 1.00 0.00 O ATOM 381 CB PHE A 28 12.141 4.468 -5.218 1.00 0.00 C ATOM 382 CG PHE A 28 12.087 4.972 -6.635 1.00 0.00 C ATOM 383 CD1 PHE A 28 12.391 6.293 -6.927 1.00 0.00 C ATOM 384 CD2 PHE A 28 11.735 4.125 -7.673 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.343 6.759 -8.228 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.685 4.584 -8.975 1.00 0.00 C ATOM 387 CZ PHE A 28 11.990 5.903 -9.253 1.00 0.00 C ATOM 0 H PHE A 28 12.135 4.024 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 28 11.768 6.389 -4.316 1.00 0.00 H new ATOM 0 HB2 PHE A 28 13.184 4.378 -4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.710 3.468 -5.181 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.668 6.966 -6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.497 3.093 -7.462 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.581 7.790 -8.442 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.408 3.913 -9.775 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.952 6.264 -10.270 1.00 0.00 H new ATOM 397 N TYR A 29 9.214 4.351 -4.056 1.00 0.00 N ATOM 398 CA TYR A 29 7.782 4.255 -4.285 1.00 0.00 C ATOM 399 C TYR A 29 7.023 4.767 -3.072 1.00 0.00 C ATOM 400 O TYR A 29 7.369 4.436 -1.941 1.00 0.00 O ATOM 401 CB TYR A 29 7.368 2.813 -4.590 1.00 0.00 C ATOM 402 CG TYR A 29 7.960 2.248 -5.863 1.00 0.00 C ATOM 403 CD1 TYR A 29 9.292 1.854 -5.925 1.00 0.00 C ATOM 404 CD2 TYR A 29 7.178 2.094 -7.001 1.00 0.00 C ATOM 405 CE1 TYR A 29 9.827 1.328 -7.085 1.00 0.00 C ATOM 406 CE2 TYR A 29 7.706 1.568 -8.164 1.00 0.00 C ATOM 407 CZ TYR A 29 9.030 1.187 -8.201 1.00 0.00 C ATOM 408 OH TYR A 29 9.559 0.662 -9.355 1.00 0.00 O ATOM 0 H TYR A 29 9.613 3.581 -3.519 1.00 0.00 H new ATOM 0 HA TYR A 29 7.536 4.871 -5.150 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.663 2.179 -3.754 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.281 2.767 -4.657 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.919 1.961 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.140 2.391 -6.976 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.864 1.029 -7.117 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.084 1.456 -9.040 1.00 0.00 H new ATOM 0 HH TYR A 29 8.866 0.629 -10.047 1.00 0.00 H new ATOM 418 N PRO A 30 5.980 5.577 -3.290 1.00 0.00 N ATOM 419 CA PRO A 30 5.175 6.132 -2.201 1.00 0.00 C ATOM 420 C PRO A 30 4.350 5.070 -1.478 1.00 0.00 C ATOM 421 O PRO A 30 4.520 3.865 -1.704 1.00 0.00 O ATOM 422 CB PRO A 30 4.261 7.137 -2.908 1.00 0.00 C ATOM 423 CG PRO A 30 4.174 6.650 -4.312 1.00 0.00 C ATOM 424 CD PRO A 30 5.503 6.017 -4.613 1.00 0.00 C ATOM 0 HA PRO A 30 5.798 6.576 -1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.277 7.174 -2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.673 8.145 -2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.364 5.930 -4.426 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.969 7.472 -4.998 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.402 5.179 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.191 6.727 -5.072 1.00 0.00 H new ATOM 432 N CYS A 31 3.465 5.526 -0.603 1.00 0.00 N ATOM 433 CA CYS A 31 2.616 4.632 0.168 1.00 0.00 C ATOM 434 C CYS A 31 1.734 3.812 -0.765 1.00 0.00 C ATOM 435 O CYS A 31 0.781 4.324 -1.340 1.00 0.00 O ATOM 436 CB CYS A 31 1.741 5.429 1.144 1.00 0.00 C ATOM 437 SG CYS A 31 2.645 6.412 2.400 1.00 0.00 S ATOM 0 H CYS A 31 3.317 6.516 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 31 3.255 3.959 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.108 6.104 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.079 4.734 1.661 1.00 0.00 H new ATOM 442 N SER A 32 2.065 2.542 -0.915 1.00 0.00 N ATOM 443 CA SER A 32 1.313 1.655 -1.783 1.00 0.00 C ATOM 444 C SER A 32 1.246 0.243 -1.201 1.00 0.00 C ATOM 445 O SER A 32 2.232 -0.266 -0.659 1.00 0.00 O ATOM 446 CB SER A 32 1.950 1.637 -3.176 1.00 0.00 C ATOM 447 OG SER A 32 3.366 1.585 -3.087 1.00 0.00 O ATOM 0 H SER A 32 2.854 2.100 -0.444 1.00 0.00 H new ATOM 0 HA SER A 32 0.292 2.027 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.585 0.776 -3.736 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.649 2.527 -3.729 1.00 0.00 H new ATOM 0 HG SER A 32 3.704 2.439 -2.745 1.00 0.00 H new ATOM 453 N CYS A 33 0.077 -0.374 -1.302 1.00 0.00 N ATOM 454 CA CYS A 33 -0.137 -1.718 -0.793 1.00 0.00 C ATOM 455 C CYS A 33 0.693 -2.708 -1.581 1.00 0.00 C ATOM 456 O CYS A 33 0.663 -2.708 -2.814 1.00 0.00 O ATOM 457 CB CYS A 33 -1.613 -2.115 -0.889 1.00 0.00 C ATOM 458 SG CYS A 33 -2.776 -0.836 -0.309 1.00 0.00 S ATOM 0 H CYS A 33 -0.746 0.043 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 33 0.164 -1.731 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.845 -2.356 -1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.771 -3.023 -0.307 1.00 0.00 H new ATOM 463 N ARG A 34 1.421 -3.545 -0.861 1.00 0.00 N ATOM 464 CA ARG A 34 2.268 -4.563 -1.452 1.00 0.00 C ATOM 465 C ARG A 34 1.940 -5.903 -0.812 1.00 0.00 C ATOM 466 O ARG A 34 1.336 -5.939 0.259 1.00 0.00 O ATOM 467 CB ARG A 34 3.752 -4.233 -1.235 1.00 0.00 C ATOM 468 CG ARG A 34 4.175 -2.889 -1.799 1.00 0.00 C ATOM 469 CD ARG A 34 3.820 -2.757 -3.269 1.00 0.00 C ATOM 470 NE ARG A 34 4.083 -1.412 -3.774 1.00 0.00 N ATOM 471 CZ ARG A 34 5.292 -0.943 -4.073 1.00 0.00 C ATOM 472 NH1 ARG A 34 6.365 -1.725 -3.973 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.425 0.313 -4.467 1.00 0.00 N ATOM 0 H ARG A 34 1.440 -3.536 0.159 1.00 0.00 H new ATOM 0 HA ARG A 34 2.084 -4.603 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.965 -4.250 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.358 -5.015 -1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.693 -2.090 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.250 -2.764 -1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.394 -3.481 -3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.767 -2.999 -3.411 1.00 0.00 H new ATOM 0 HE ARG A 34 3.286 -0.790 -3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.264 -2.692 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.288 -1.357 -4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.604 0.914 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.348 0.680 -4.698 1.00 0.00 H new ATOM 487 N PRO A 35 2.319 -7.019 -1.454 1.00 0.00 N ATOM 488 CA PRO A 35 2.054 -8.361 -0.926 1.00 0.00 C ATOM 489 C PRO A 35 2.515 -8.516 0.523 1.00 0.00 C ATOM 490 O PRO A 35 3.423 -7.819 0.974 1.00 0.00 O ATOM 491 CB PRO A 35 2.875 -9.277 -1.833 1.00 0.00 C ATOM 492 CG PRO A 35 3.049 -8.519 -3.104 1.00 0.00 C ATOM 493 CD PRO A 35 3.030 -7.060 -2.744 1.00 0.00 C ATOM 0 HA PRO A 35 0.987 -8.585 -0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.838 -9.516 -1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.361 -10.222 -2.006 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.989 -8.786 -3.588 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.250 -8.754 -3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.039 -6.658 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.516 -6.469 -3.502 1.00 0.00 H new ATOM 501 N LYS A 36 1.890 -9.435 1.246 1.00 0.00 N ATOM 502 CA LYS A 36 2.242 -9.680 2.638 1.00 0.00 C ATOM 503 C LYS A 36 3.514 -10.516 2.678 1.00 0.00 C ATOM 504 O LYS A 36 3.499 -11.709 2.975 1.00 0.00 O ATOM 505 CB LYS A 36 1.082 -10.386 3.354 1.00 0.00 C ATOM 506 CG LYS A 36 1.047 -10.193 4.869 1.00 0.00 C ATOM 507 CD LYS A 36 2.111 -11.012 5.586 1.00 0.00 C ATOM 508 CE LYS A 36 1.962 -10.920 7.097 1.00 0.00 C ATOM 509 NZ LYS A 36 2.070 -9.518 7.584 1.00 0.00 N ATOM 0 H LYS A 36 1.136 -10.024 0.892 1.00 0.00 H new ATOM 0 HA LYS A 36 2.423 -8.739 3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.143 -10.026 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.138 -11.453 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.188 -9.137 5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.063 -10.473 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.040 -12.054 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.100 -10.659 5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.997 -11.333 7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.729 -11.530 7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.099 -9.513 8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.940 -9.087 7.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.246 -8.973 7.258 1.00 0.00 H new ATOM 523 N GLY A 37 4.599 -9.861 2.321 1.00 0.00 N ATOM 524 CA GLY A 37 5.893 -10.496 2.250 1.00 0.00 C ATOM 525 C GLY A 37 6.574 -10.118 0.957 1.00 0.00 C ATOM 526 O GLY A 37 7.128 -10.967 0.261 1.00 0.00 O ATOM 0 H GLY A 37 4.606 -8.872 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.506 -10.191 3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.782 -11.579 2.311 1.00 0.00 H new ATOM 530 N TRP A 38 6.485 -8.831 0.632 1.00 0.00 N ATOM 531 CA TRP A 38 7.061 -8.293 -0.594 1.00 0.00 C ATOM 532 C TRP A 38 8.588 -8.332 -0.544 1.00 0.00 C ATOM 533 O TRP A 38 9.142 -8.452 0.571 1.00 0.00 O ATOM 534 CB TRP A 38 6.565 -6.853 -0.822 1.00 0.00 C ATOM 535 CG TRP A 38 7.140 -5.844 0.136 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.379 -5.274 0.071 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.510 -5.294 1.301 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.561 -4.411 1.122 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.429 -4.405 1.892 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.261 -5.466 1.904 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.138 -3.695 3.053 1.00 0.00 C ATOM 542 CZ3 TRP A 38 4.975 -4.760 3.056 1.00 0.00 C ATOM 543 CH2 TRP A 38 5.909 -3.885 3.621 1.00 0.00 C ATOM 544 OXT TRP A 38 9.214 -8.226 -1.620 1.00 0.00 O ATOM 0 H TRP A 38 6.013 -8.135 1.210 1.00 0.00 H new ATOM 0 HA TRP A 38 6.737 -8.914 -1.429 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.812 -6.552 -1.840 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.478 -6.838 -0.740 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.111 -5.474 -0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.403 -3.863 1.301 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.532 -6.139 1.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.857 -3.018 3.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.012 -4.886 3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.654 -3.349 4.523 1.00 0.00 H new TER 555 TRP A 38