USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 26 ASN : amide:sc= -2.21! C(o=-4.4!,f=-8.3!) USER MOD Set 1.2: A 28 GLN : amide:sc= -2.21! C(o=-4.4!,f=-8.5!) USER MOD Set 2.1: A 22 TYR OH : rot 43:sc= 1.23 USER MOD Set 2.2: A 27 GLN : amide:sc= 0.239 K(o=1.5,f=0.89) USER MOD Single : A 1 CYS N :NH3+ -162:sc= 0.136 (180deg=0.0475) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0549 USER MOD Single : A 4 LYS NZ :NH3+ -152:sc= -0.0636 (180deg=-1.04) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -3.63! (180deg=-4.85!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.108 K(o=-0.11,f=-2.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.62 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.595 -10.501 -0.460 1.00 0.00 N ATOM 2 CA CYS A 1 3.954 -9.160 -0.601 1.00 0.00 C ATOM 3 C CYS A 1 4.109 -8.373 0.704 1.00 0.00 C ATOM 4 O CYS A 1 4.093 -8.938 1.780 1.00 0.00 O ATOM 5 CB CYS A 1 2.463 -9.340 -0.878 1.00 0.00 C ATOM 6 SG CYS A 1 1.672 -10.041 0.592 1.00 0.00 S ATOM 0 H1 CYS A 1 4.762 -10.907 -1.403 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.502 -10.402 0.040 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.968 -11.130 0.081 1.00 0.00 H new ATOM 0 HA CYS A 1 4.431 -8.622 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.008 -8.382 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.316 -9.998 -1.735 1.00 0.00 H new ATOM 13 N GLY A 2 4.234 -7.075 0.627 1.00 0.00 N ATOM 14 CA GLY A 2 4.357 -6.272 1.877 1.00 0.00 C ATOM 15 C GLY A 2 2.977 -6.171 2.533 1.00 0.00 C ATOM 16 O GLY A 2 1.997 -5.862 1.886 1.00 0.00 O ATOM 0 H GLY A 2 4.256 -6.540 -0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.066 -6.741 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.742 -5.278 1.651 1.00 0.00 H new ATOM 20 N SER A 3 2.894 -6.431 3.811 1.00 0.00 N ATOM 21 CA SER A 3 1.576 -6.356 4.508 1.00 0.00 C ATOM 22 C SER A 3 1.505 -5.066 5.327 1.00 0.00 C ATOM 23 O SER A 3 2.024 -4.041 4.934 1.00 0.00 O ATOM 24 CB SER A 3 1.424 -7.562 5.438 1.00 0.00 C ATOM 25 OG SER A 3 2.387 -7.479 6.481 1.00 0.00 O ATOM 0 H SER A 3 3.682 -6.692 4.403 1.00 0.00 H new ATOM 0 HA SER A 3 0.773 -6.362 3.771 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.418 -7.587 5.858 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.558 -8.487 4.877 1.00 0.00 H new ATOM 0 HG SER A 3 2.290 -8.250 7.078 1.00 0.00 H new ATOM 31 N LYS A 4 0.861 -5.102 6.459 1.00 0.00 N ATOM 32 CA LYS A 4 0.754 -3.871 7.289 1.00 0.00 C ATOM 33 C LYS A 4 2.147 -3.286 7.491 1.00 0.00 C ATOM 34 O LYS A 4 3.030 -3.926 8.027 1.00 0.00 O ATOM 35 CB LYS A 4 0.157 -4.235 8.656 1.00 0.00 C ATOM 36 CG LYS A 4 -0.695 -3.077 9.189 1.00 0.00 C ATOM 37 CD LYS A 4 -1.394 -3.509 10.486 1.00 0.00 C ATOM 38 CE LYS A 4 -2.735 -2.785 10.623 1.00 0.00 C ATOM 39 NZ LYS A 4 -2.577 -1.362 10.212 1.00 0.00 N ATOM 0 H LYS A 4 0.405 -5.929 6.845 1.00 0.00 H new ATOM 0 HA LYS A 4 0.115 -3.142 6.791 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.453 -5.134 8.566 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.957 -4.462 9.361 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.067 -2.205 9.375 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.435 -2.784 8.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.552 -4.587 10.482 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.760 -3.283 11.343 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.488 -3.272 10.003 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.086 -2.840 11.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.272 -0.776 10.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.617 -1.038 10.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.732 -1.277 9.187 1.00 0.00 H new ATOM 53 N ARG A 5 2.355 -2.075 7.066 1.00 0.00 N ATOM 54 CA ARG A 5 3.691 -1.463 7.236 1.00 0.00 C ATOM 55 C ARG A 5 4.741 -2.414 6.659 1.00 0.00 C ATOM 56 O ARG A 5 5.287 -3.254 7.346 1.00 0.00 O ATOM 57 CB ARG A 5 3.950 -1.211 8.733 1.00 0.00 C ATOM 58 CG ARG A 5 4.056 0.296 8.993 1.00 0.00 C ATOM 59 CD ARG A 5 2.677 0.939 8.836 1.00 0.00 C ATOM 60 NE ARG A 5 1.799 0.519 9.966 1.00 0.00 N ATOM 61 CZ ARG A 5 1.721 1.252 11.047 1.00 0.00 C ATOM 62 NH1 ARG A 5 2.421 2.348 11.149 1.00 0.00 N ATOM 63 NH2 ARG A 5 0.942 0.884 12.026 1.00 0.00 N ATOM 0 H ARG A 5 1.658 -1.486 6.610 1.00 0.00 H new ATOM 0 HA ARG A 5 3.744 -0.509 6.711 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.142 -1.636 9.328 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.869 -1.709 9.042 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.441 0.476 9.997 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.761 0.748 8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.770 2.025 8.819 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.232 0.642 7.886 1.00 0.00 H new ATOM 0 HE ARG A 5 1.258 -0.343 9.896 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.032 2.636 10.385 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.358 2.917 11.993 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.395 0.026 11.948 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.879 1.454 12.870 1.00 0.00 H new ATOM 77 N ALA A 6 5.011 -2.286 5.391 1.00 0.00 N ATOM 78 CA ALA A 6 6.014 -3.186 4.743 1.00 0.00 C ATOM 79 C ALA A 6 6.232 -2.763 3.289 1.00 0.00 C ATOM 80 O ALA A 6 5.303 -2.482 2.560 1.00 0.00 O ATOM 81 CB ALA A 6 5.501 -4.626 4.779 1.00 0.00 C ATOM 0 H ALA A 6 4.582 -1.598 4.772 1.00 0.00 H new ATOM 0 HA ALA A 6 6.959 -3.117 5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.231 -5.284 4.307 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.351 -4.933 5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.555 -4.689 4.242 1.00 0.00 H new ATOM 87 N TRP A 7 7.473 -2.705 2.886 1.00 0.00 N ATOM 88 CA TRP A 7 7.835 -2.290 1.504 1.00 0.00 C ATOM 89 C TRP A 7 6.945 -2.959 0.455 1.00 0.00 C ATOM 90 O TRP A 7 6.517 -4.087 0.599 1.00 0.00 O ATOM 91 CB TRP A 7 9.293 -2.703 1.248 1.00 0.00 C ATOM 92 CG TRP A 7 9.442 -3.170 -0.164 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.381 -2.368 -1.243 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.660 -4.522 -0.669 1.00 0.00 C ATOM 95 NE1 TRP A 7 9.557 -3.134 -2.385 1.00 0.00 N ATOM 96 CE2 TRP A 7 9.733 -4.469 -2.081 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.804 -5.775 -0.046 1.00 0.00 C ATOM 98 CZ2 TRP A 7 9.940 -5.616 -2.846 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.013 -6.932 -0.814 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.082 -6.852 -2.213 1.00 0.00 C ATOM 0 H TRP A 7 8.272 -2.935 3.477 1.00 0.00 H new ATOM 0 HA TRP A 7 7.700 -1.212 1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.958 -1.860 1.435 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.583 -3.497 1.937 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.221 -1.300 -1.223 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.557 -2.758 -3.333 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.753 -5.848 1.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.990 -5.549 -3.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.121 -7.889 -0.325 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.245 -7.745 -2.799 1.00 0.00 H new ATOM 111 N CYS A 8 6.717 -2.266 -0.633 1.00 0.00 N ATOM 112 CA CYS A 8 5.919 -2.840 -1.751 1.00 0.00 C ATOM 113 C CYS A 8 6.752 -2.747 -3.030 1.00 0.00 C ATOM 114 O CYS A 8 7.595 -1.884 -3.174 1.00 0.00 O ATOM 115 CB CYS A 8 4.610 -2.069 -1.965 1.00 0.00 C ATOM 116 SG CYS A 8 4.606 -0.517 -1.037 1.00 0.00 S ATOM 0 H CYS A 8 7.055 -1.317 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 8 5.671 -3.873 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.477 -1.861 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.767 -2.685 -1.652 1.00 0.00 H new ATOM 121 N LYS A 9 6.502 -3.616 -3.959 1.00 0.00 N ATOM 122 CA LYS A 9 7.245 -3.591 -5.247 1.00 0.00 C ATOM 123 C LYS A 9 6.541 -2.604 -6.191 1.00 0.00 C ATOM 124 O LYS A 9 7.168 -1.924 -6.973 1.00 0.00 O ATOM 125 CB LYS A 9 7.217 -5.012 -5.822 1.00 0.00 C ATOM 126 CG LYS A 9 7.958 -5.101 -7.153 1.00 0.00 C ATOM 127 CD LYS A 9 7.841 -6.546 -7.643 1.00 0.00 C ATOM 128 CE LYS A 9 8.585 -6.734 -8.964 1.00 0.00 C ATOM 129 NZ LYS A 9 8.429 -8.150 -9.409 1.00 0.00 N ATOM 0 H LYS A 9 5.804 -4.356 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 9 8.279 -3.272 -5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.668 -5.702 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.183 -5.328 -5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.527 -4.413 -7.880 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.004 -4.820 -7.030 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.248 -7.223 -6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.791 -6.807 -7.772 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.189 -6.056 -9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.641 -6.492 -8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.932 -8.289 -10.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.826 -8.786 -8.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.420 -8.363 -9.541 1.00 0.00 H new ATOM 143 N GLU A 10 5.234 -2.514 -6.090 1.00 0.00 N ATOM 144 CA GLU A 10 4.439 -1.574 -6.951 1.00 0.00 C ATOM 145 C GLU A 10 3.026 -1.400 -6.360 1.00 0.00 C ATOM 146 O GLU A 10 2.726 -1.874 -5.282 1.00 0.00 O ATOM 147 CB GLU A 10 4.299 -2.125 -8.384 1.00 0.00 C ATOM 148 CG GLU A 10 5.600 -1.945 -9.186 1.00 0.00 C ATOM 149 CD GLU A 10 5.991 -0.464 -9.255 1.00 0.00 C ATOM 150 OE1 GLU A 10 6.563 0.025 -8.296 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.694 0.159 -10.262 1.00 0.00 O ATOM 0 H GLU A 10 4.674 -3.062 -5.436 1.00 0.00 H new ATOM 0 HA GLU A 10 4.964 -0.619 -6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.038 -3.183 -8.345 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.482 -1.614 -8.894 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.403 -2.517 -8.721 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.470 -2.340 -10.194 1.00 0.00 H new ATOM 158 N LYS A 11 2.160 -0.719 -7.071 1.00 0.00 N ATOM 159 CA LYS A 11 0.756 -0.496 -6.588 1.00 0.00 C ATOM 160 C LYS A 11 -0.070 -1.817 -6.419 1.00 0.00 C ATOM 161 O LYS A 11 -0.597 -2.074 -5.390 1.00 0.00 O ATOM 162 CB LYS A 11 0.022 0.331 -7.651 1.00 0.00 C ATOM 163 CG LYS A 11 -1.460 0.497 -7.280 1.00 0.00 C ATOM 164 CD LYS A 11 -2.193 1.161 -8.448 1.00 0.00 C ATOM 165 CE LYS A 11 -3.693 1.223 -8.147 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.425 1.676 -9.365 1.00 0.00 N ATOM 0 H LYS A 11 2.367 -0.302 -7.978 1.00 0.00 H new ATOM 0 HA LYS A 11 0.832 -0.011 -5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.491 1.311 -7.745 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.107 -0.157 -8.622 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.904 -0.474 -7.059 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.557 1.104 -6.380 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.803 2.166 -8.611 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.019 0.599 -9.366 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.054 0.242 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.881 1.908 -7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.444 1.719 -9.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.087 2.620 -9.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.255 1.006 -10.142 1.00 0.00 H new ATOM 180 N LYS A 12 -0.030 -2.639 -7.431 1.00 0.00 N ATOM 181 CA LYS A 12 -0.790 -3.922 -7.337 1.00 0.00 C ATOM 182 C LYS A 12 0.082 -4.984 -6.673 1.00 0.00 C ATOM 183 O LYS A 12 -0.298 -6.132 -6.560 1.00 0.00 O ATOM 184 CB LYS A 12 -1.182 -4.380 -8.748 1.00 0.00 C ATOM 185 CG LYS A 12 -2.234 -5.503 -8.668 1.00 0.00 C ATOM 186 CD LYS A 12 -3.561 -5.030 -9.281 1.00 0.00 C ATOM 187 CE LYS A 12 -3.367 -4.654 -10.761 1.00 0.00 C ATOM 188 NZ LYS A 12 -2.051 -5.160 -11.244 1.00 0.00 N ATOM 0 H LYS A 12 0.482 -2.486 -8.300 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.690 -3.774 -6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.580 -3.538 -9.314 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.300 -4.735 -9.282 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.875 -6.386 -9.196 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.388 -5.794 -7.629 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.309 -5.818 -9.195 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.938 -4.170 -8.728 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.172 -5.078 -11.361 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.416 -3.572 -10.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.029 -5.134 -12.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.289 -4.561 -10.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.915 -6.139 -10.920 1.00 0.00 H new ATOM 202 N ASP A 13 1.259 -4.611 -6.265 1.00 0.00 N ATOM 203 CA ASP A 13 2.186 -5.578 -5.644 1.00 0.00 C ATOM 204 C ASP A 13 2.062 -5.591 -4.111 1.00 0.00 C ATOM 205 O ASP A 13 2.800 -6.289 -3.447 1.00 0.00 O ATOM 206 CB ASP A 13 3.590 -5.175 -6.045 1.00 0.00 C ATOM 207 CG ASP A 13 3.951 -5.781 -7.404 1.00 0.00 C ATOM 208 OD1 ASP A 13 3.230 -6.654 -7.856 1.00 0.00 O ATOM 209 OD2 ASP A 13 4.941 -5.353 -7.974 1.00 0.00 O ATOM 0 H ASP A 13 1.619 -3.660 -6.339 1.00 0.00 H new ATOM 0 HA ASP A 13 1.945 -6.584 -5.987 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.664 -4.089 -6.093 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.301 -5.510 -5.290 1.00 0.00 H new ATOM 214 N CYS A 14 1.146 -4.859 -3.530 1.00 0.00 N ATOM 215 CA CYS A 14 1.024 -4.895 -2.051 1.00 0.00 C ATOM 216 C CYS A 14 0.149 -6.092 -1.701 1.00 0.00 C ATOM 217 O CYS A 14 -0.632 -6.550 -2.511 1.00 0.00 O ATOM 218 CB CYS A 14 0.350 -3.611 -1.549 1.00 0.00 C ATOM 219 SG CYS A 14 1.587 -2.390 -1.038 1.00 0.00 S ATOM 0 H CYS A 14 0.488 -4.247 -4.012 1.00 0.00 H new ATOM 0 HA CYS A 14 2.007 -4.974 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.277 -3.192 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.306 -3.844 -0.710 1.00 0.00 H new ATOM 224 N CYS A 15 0.271 -6.620 -0.516 1.00 0.00 N ATOM 225 CA CYS A 15 -0.549 -7.785 -0.151 1.00 0.00 C ATOM 226 C CYS A 15 -1.997 -7.523 -0.547 1.00 0.00 C ATOM 227 O CYS A 15 -2.369 -6.416 -0.879 1.00 0.00 O ATOM 228 CB CYS A 15 -0.429 -7.998 1.347 1.00 0.00 C ATOM 229 SG CYS A 15 1.278 -8.434 1.755 1.00 0.00 S ATOM 0 H CYS A 15 0.906 -6.288 0.210 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.208 -8.680 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.722 -7.093 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.105 -8.790 1.668 1.00 0.00 H new ATOM 234 N CYS A 16 -2.814 -8.536 -0.544 1.00 0.00 N ATOM 235 CA CYS A 16 -4.222 -8.341 -0.952 1.00 0.00 C ATOM 236 C CYS A 16 -4.925 -7.392 0.021 1.00 0.00 C ATOM 237 O CYS A 16 -4.864 -7.550 1.223 1.00 0.00 O ATOM 238 CB CYS A 16 -4.920 -9.699 -0.966 1.00 0.00 C ATOM 239 SG CYS A 16 -5.070 -10.286 -2.667 1.00 0.00 S ATOM 0 H CYS A 16 -2.564 -9.488 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.261 -7.899 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.354 -10.416 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.907 -9.617 -0.511 1.00 0.00 H new ATOM 244 N GLY A 17 -5.594 -6.401 -0.504 1.00 0.00 N ATOM 245 CA GLY A 17 -6.305 -5.429 0.368 1.00 0.00 C ATOM 246 C GLY A 17 -5.320 -4.358 0.837 1.00 0.00 C ATOM 247 O GLY A 17 -5.633 -3.543 1.676 1.00 0.00 O ATOM 0 H GLY A 17 -5.678 -6.224 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.129 -4.968 -0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.738 -5.942 1.226 1.00 0.00 H new ATOM 251 N TYR A 18 -4.128 -4.355 0.306 1.00 0.00 N ATOM 252 CA TYR A 18 -3.124 -3.335 0.729 1.00 0.00 C ATOM 253 C TYR A 18 -2.692 -2.469 -0.458 1.00 0.00 C ATOM 254 O TYR A 18 -2.633 -2.920 -1.586 1.00 0.00 O ATOM 255 CB TYR A 18 -1.899 -4.034 1.318 1.00 0.00 C ATOM 256 CG TYR A 18 -2.213 -4.537 2.705 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.846 -5.770 2.877 1.00 0.00 C ATOM 258 CD2 TYR A 18 -1.875 -3.761 3.820 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.140 -6.231 4.165 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.169 -4.218 5.106 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.801 -5.455 5.280 1.00 0.00 C ATOM 262 OH TYR A 18 -3.091 -5.911 6.549 1.00 0.00 O ATOM 0 H TYR A 18 -3.805 -5.014 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.583 -2.693 1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.601 -4.865 0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.057 -3.343 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.108 -6.367 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.386 -2.807 3.685 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.628 -7.185 4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.909 -3.618 5.966 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.789 -5.253 7.210 1.00 0.00 H new ATOM 272 N ASN A 19 -2.376 -1.227 -0.196 1.00 0.00 N ATOM 273 CA ASN A 19 -1.924 -0.297 -1.275 1.00 0.00 C ATOM 274 C ASN A 19 -0.499 0.163 -0.946 1.00 0.00 C ATOM 275 O ASN A 19 -0.077 0.107 0.189 1.00 0.00 O ATOM 276 CB ASN A 19 -2.867 0.909 -1.340 1.00 0.00 C ATOM 277 CG ASN A 19 -2.289 1.971 -2.275 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.785 1.656 -3.335 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.338 3.230 -1.923 1.00 0.00 N ATOM 0 H ASN A 19 -2.413 -0.811 0.735 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.937 -0.800 -2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.849 0.595 -1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.007 1.327 -0.343 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.953 3.947 -2.538 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.761 3.495 -1.033 1.00 0.00 H new ATOM 286 N CYS A 20 0.256 0.595 -1.924 1.00 0.00 N ATOM 287 CA CYS A 20 1.663 1.028 -1.650 1.00 0.00 C ATOM 288 C CYS A 20 1.719 2.528 -1.343 1.00 0.00 C ATOM 289 O CYS A 20 1.163 3.345 -2.050 1.00 0.00 O ATOM 290 CB CYS A 20 2.524 0.731 -2.881 1.00 0.00 C ATOM 291 SG CYS A 20 4.278 0.885 -2.460 1.00 0.00 S ATOM 0 H CYS A 20 -0.038 0.667 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 20 2.038 0.482 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.316 -0.275 -3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.273 1.421 -3.686 1.00 0.00 H new ATOM 296 N VAL A 21 2.411 2.887 -0.292 1.00 0.00 N ATOM 297 CA VAL A 21 2.549 4.325 0.093 1.00 0.00 C ATOM 298 C VAL A 21 4.038 4.676 0.106 1.00 0.00 C ATOM 299 O VAL A 21 4.845 3.963 0.667 1.00 0.00 O ATOM 300 CB VAL A 21 1.924 4.540 1.487 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.788 5.487 2.330 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.531 5.157 1.328 1.00 0.00 C ATOM 0 H VAL A 21 2.894 2.234 0.325 1.00 0.00 H new ATOM 0 HA VAL A 21 2.032 4.969 -0.618 1.00 0.00 H new ATOM 0 HB VAL A 21 1.859 3.575 1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.328 5.624 3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.783 5.059 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.867 6.451 1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.087 5.310 2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.614 6.115 0.814 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.100 4.486 0.745 1.00 0.00 H new ATOM 312 N TYR A 22 4.413 5.764 -0.512 1.00 0.00 N ATOM 313 CA TYR A 22 5.854 6.137 -0.540 1.00 0.00 C ATOM 314 C TYR A 22 6.335 6.363 0.893 1.00 0.00 C ATOM 315 O TYR A 22 5.764 7.135 1.638 1.00 0.00 O ATOM 316 CB TYR A 22 6.032 7.425 -1.351 1.00 0.00 C ATOM 317 CG TYR A 22 7.462 7.544 -1.846 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.530 7.578 -0.938 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.713 7.625 -3.221 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.847 7.692 -1.408 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.027 7.745 -3.690 1.00 0.00 C ATOM 322 CZ TYR A 22 10.095 7.778 -2.785 1.00 0.00 C ATOM 323 OH TYR A 22 11.389 7.899 -3.249 1.00 0.00 O ATOM 0 H TYR A 22 3.786 6.407 -0.996 1.00 0.00 H new ATOM 0 HA TYR A 22 6.435 5.339 -1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.346 7.427 -2.198 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.780 8.288 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.339 7.516 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.891 7.595 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.670 7.714 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.217 7.812 -4.751 1.00 0.00 H new ATOM 0 HH TYR A 22 11.974 7.292 -2.749 1.00 0.00 H new ATOM 333 N ALA A 23 7.386 5.691 1.283 1.00 0.00 N ATOM 334 CA ALA A 23 7.920 5.857 2.665 1.00 0.00 C ATOM 335 C ALA A 23 9.294 6.531 2.605 1.00 0.00 C ATOM 336 O ALA A 23 10.266 5.934 2.185 1.00 0.00 O ATOM 337 CB ALA A 23 8.054 4.477 3.318 1.00 0.00 C ATOM 0 H ALA A 23 7.900 5.031 0.699 1.00 0.00 H new ATOM 0 HA ALA A 23 7.241 6.477 3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.444 4.589 4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.076 3.997 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.737 3.862 2.732 1.00 0.00 H new ATOM 343 N TRP A 24 9.388 7.765 3.020 1.00 0.00 N ATOM 344 CA TRP A 24 10.707 8.456 2.981 1.00 0.00 C ATOM 345 C TRP A 24 11.744 7.610 3.723 1.00 0.00 C ATOM 346 O TRP A 24 12.883 7.511 3.312 1.00 0.00 O ATOM 347 CB TRP A 24 10.597 9.835 3.639 1.00 0.00 C ATOM 348 CG TRP A 24 10.869 9.719 5.106 1.00 0.00 C ATOM 349 CD1 TRP A 24 9.964 9.346 6.039 1.00 0.00 C ATOM 350 CD2 TRP A 24 12.117 9.964 5.817 1.00 0.00 C ATOM 351 NE1 TRP A 24 10.577 9.346 7.279 1.00 0.00 N ATOM 352 CE2 TRP A 24 11.903 9.720 7.195 1.00 0.00 C ATOM 353 CE3 TRP A 24 13.398 10.370 5.406 1.00 0.00 C ATOM 354 CZ2 TRP A 24 12.927 9.873 8.132 1.00 0.00 C ATOM 355 CZ3 TRP A 24 14.431 10.527 6.346 1.00 0.00 C ATOM 356 CH2 TRP A 24 14.195 10.279 7.706 1.00 0.00 C ATOM 0 H TRP A 24 8.613 8.321 3.382 1.00 0.00 H new ATOM 0 HA TRP A 24 11.015 8.585 1.943 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.307 10.524 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.601 10.248 3.476 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.932 9.090 5.847 1.00 0.00 H new ATOM 0 HE1 TRP A 24 10.106 9.100 8.150 1.00 0.00 H new ATOM 0 HE3 TRP A 24 13.590 10.563 4.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.741 9.679 9.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 15.412 10.840 6.019 1.00 0.00 H new ATOM 0 HH2 TRP A 24 14.993 10.402 8.424 1.00 0.00 H new ATOM 367 N TYR A 25 11.363 7.004 4.820 1.00 0.00 N ATOM 368 CA TYR A 25 12.345 6.182 5.577 1.00 0.00 C ATOM 369 C TYR A 25 12.638 4.905 4.785 1.00 0.00 C ATOM 370 O TYR A 25 11.771 4.338 4.155 1.00 0.00 O ATOM 371 CB TYR A 25 11.798 5.859 6.979 1.00 0.00 C ATOM 372 CG TYR A 25 10.835 4.690 6.945 1.00 0.00 C ATOM 373 CD1 TYR A 25 11.313 3.387 7.121 1.00 0.00 C ATOM 374 CD2 TYR A 25 9.464 4.914 6.757 1.00 0.00 C ATOM 375 CE1 TYR A 25 10.424 2.306 7.107 1.00 0.00 C ATOM 376 CE2 TYR A 25 8.574 3.831 6.742 1.00 0.00 C ATOM 377 CZ TYR A 25 9.055 2.526 6.917 1.00 0.00 C ATOM 378 OH TYR A 25 8.180 1.461 6.908 1.00 0.00 O ATOM 0 H TYR A 25 10.424 7.044 5.217 1.00 0.00 H new ATOM 0 HA TYR A 25 13.275 6.736 5.707 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.626 5.630 7.650 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.293 6.736 7.384 1.00 0.00 H new ATOM 0 HD1 TYR A 25 12.369 3.215 7.268 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.094 5.920 6.624 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.795 1.301 7.243 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.518 4.002 6.596 1.00 0.00 H new ATOM 0 HH TYR A 25 7.267 1.789 6.766 1.00 0.00 H new ATOM 388 N ASN A 26 13.868 4.472 4.788 1.00 0.00 N ATOM 389 CA ASN A 26 14.242 3.258 4.012 1.00 0.00 C ATOM 390 C ASN A 26 14.176 3.597 2.517 1.00 0.00 C ATOM 391 O ASN A 26 14.526 2.797 1.673 1.00 0.00 O ATOM 392 CB ASN A 26 13.261 2.116 4.327 1.00 0.00 C ATOM 393 CG ASN A 26 14.013 0.782 4.349 1.00 0.00 C ATOM 394 OD1 ASN A 26 13.937 0.013 3.410 1.00 0.00 O ATOM 395 ND2 ASN A 26 14.741 0.477 5.386 1.00 0.00 N ATOM 0 H ASN A 26 14.635 4.910 5.298 1.00 0.00 H new ATOM 0 HA ASN A 26 15.250 2.940 4.280 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.782 2.290 5.290 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.470 2.086 3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.248 -0.408 5.411 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.804 1.123 6.173 1.00 0.00 H new ATOM 402 N GLN A 27 13.735 4.786 2.191 1.00 0.00 N ATOM 403 CA GLN A 27 13.642 5.193 0.761 1.00 0.00 C ATOM 404 C GLN A 27 12.753 4.207 0.030 1.00 0.00 C ATOM 405 O GLN A 27 12.761 4.158 -1.210 1.00 0.00 O ATOM 406 CB GLN A 27 15.040 5.222 0.121 1.00 0.00 C ATOM 407 CG GLN A 27 15.290 6.569 -0.586 1.00 0.00 C ATOM 408 CD GLN A 27 13.990 7.097 -1.208 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.490 6.547 -2.170 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.411 8.146 -0.681 1.00 0.00 N ATOM 0 H GLN A 27 13.434 5.495 2.860 1.00 0.00 H new ATOM 0 HA GLN A 27 13.216 6.194 0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.799 5.062 0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 27 15.134 4.407 -0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.680 7.295 0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.047 6.445 -1.360 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.830 8.608 0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.541 8.501 -1.077 1.00 0.00 H new ATOM 419 N GLN A 28 11.979 3.434 0.711 1.00 0.00 N ATOM 420 CA GLN A 28 11.075 2.463 0.037 1.00 0.00 C ATOM 421 C GLN A 28 9.639 2.885 0.289 1.00 0.00 C ATOM 422 O GLN A 28 9.378 3.942 0.828 1.00 0.00 O ATOM 423 CB GLN A 28 11.290 1.058 0.608 1.00 0.00 C ATOM 424 CG GLN A 28 12.665 0.533 0.191 1.00 0.00 C ATOM 425 CD GLN A 28 12.904 -0.827 0.850 1.00 0.00 C ATOM 426 OE1 GLN A 28 12.455 -1.066 1.952 1.00 0.00 O ATOM 427 NE2 GLN A 28 13.598 -1.735 0.219 1.00 0.00 N ATOM 0 H GLN A 28 11.927 3.427 1.730 1.00 0.00 H new ATOM 0 HA GLN A 28 11.289 2.449 -1.032 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.214 1.082 1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.510 0.386 0.249 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.718 0.440 -0.894 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.442 1.237 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.976 -1.536 -0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.762 -2.644 0.652 1.00 0.00 H new ATOM 436 N SER A 29 8.708 2.066 -0.091 1.00 0.00 N ATOM 437 CA SER A 29 7.277 2.401 0.122 1.00 0.00 C ATOM 438 C SER A 29 6.651 1.307 0.985 1.00 0.00 C ATOM 439 O SER A 29 6.930 0.145 0.803 1.00 0.00 O ATOM 440 CB SER A 29 6.585 2.457 -1.230 1.00 0.00 C ATOM 441 OG SER A 29 7.217 3.436 -2.044 1.00 0.00 O ATOM 0 H SER A 29 8.877 1.169 -0.545 1.00 0.00 H new ATOM 0 HA SER A 29 7.172 3.365 0.620 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.630 1.482 -1.714 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.530 2.701 -1.101 1.00 0.00 H new ATOM 0 HG SER A 29 6.773 3.472 -2.917 1.00 0.00 H new ATOM 447 N SER A 30 5.825 1.670 1.933 1.00 0.00 N ATOM 448 CA SER A 30 5.215 0.654 2.827 1.00 0.00 C ATOM 449 C SER A 30 3.763 0.380 2.443 1.00 0.00 C ATOM 450 O SER A 30 3.009 1.280 2.129 1.00 0.00 O ATOM 451 CB SER A 30 5.257 1.166 4.266 1.00 0.00 C ATOM 452 OG SER A 30 4.338 2.243 4.402 1.00 0.00 O ATOM 0 H SER A 30 5.549 2.633 2.123 1.00 0.00 H new ATOM 0 HA SER A 30 5.781 -0.273 2.730 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.002 0.364 4.958 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.264 1.497 4.519 1.00 0.00 H new ATOM 0 HG SER A 30 4.358 2.576 5.324 1.00 0.00 H new ATOM 458 N CYS A 31 3.358 -0.863 2.489 1.00 0.00 N ATOM 459 CA CYS A 31 1.949 -1.195 2.152 1.00 0.00 C ATOM 460 C CYS A 31 1.023 -0.692 3.260 1.00 0.00 C ATOM 461 O CYS A 31 1.405 -0.583 4.407 1.00 0.00 O ATOM 462 CB CYS A 31 1.782 -2.707 1.989 1.00 0.00 C ATOM 463 SG CYS A 31 2.610 -3.262 0.478 1.00 0.00 S ATOM 0 H CYS A 31 3.943 -1.658 2.745 1.00 0.00 H new ATOM 0 HA CYS A 31 1.689 -0.710 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.201 -3.223 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.723 -2.962 1.948 1.00 0.00 H new ATOM 468 N GLU A 32 -0.193 -0.385 2.917 1.00 0.00 N ATOM 469 CA GLU A 32 -1.164 0.116 3.927 1.00 0.00 C ATOM 470 C GLU A 32 -2.555 -0.361 3.528 1.00 0.00 C ATOM 471 O GLU A 32 -2.706 -1.328 2.816 1.00 0.00 O ATOM 472 CB GLU A 32 -1.106 1.655 3.971 1.00 0.00 C ATOM 473 CG GLU A 32 -0.817 2.203 2.576 1.00 0.00 C ATOM 474 CD GLU A 32 -2.123 2.372 1.790 1.00 0.00 C ATOM 475 OE1 GLU A 32 -3.063 1.650 2.070 1.00 0.00 O ATOM 476 OE2 GLU A 32 -2.158 3.225 0.920 1.00 0.00 O ATOM 0 H GLU A 32 -0.561 -0.460 1.969 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.922 -0.264 4.920 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.052 2.053 4.339 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.332 1.979 4.666 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.304 3.162 2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.149 1.526 2.043 1.00 0.00 H new ATOM 483 N ARG A 33 -3.567 0.309 3.972 1.00 0.00 N ATOM 484 CA ARG A 33 -4.951 -0.105 3.617 1.00 0.00 C ATOM 485 C ARG A 33 -5.878 1.106 3.752 1.00 0.00 C ATOM 486 O ARG A 33 -5.909 1.792 4.755 1.00 0.00 O ATOM 487 CB ARG A 33 -5.381 -1.246 4.560 1.00 0.00 C ATOM 488 CG ARG A 33 -6.846 -1.077 4.996 1.00 0.00 C ATOM 489 CD ARG A 33 -6.922 -0.174 6.233 1.00 0.00 C ATOM 490 NE ARG A 33 -7.158 -1.019 7.437 1.00 0.00 N ATOM 491 CZ ARG A 33 -6.895 -0.546 8.623 1.00 0.00 C ATOM 492 NH1 ARG A 33 -6.509 0.693 8.753 1.00 0.00 N ATOM 493 NH2 ARG A 33 -7.029 -1.307 9.674 1.00 0.00 N ATOM 0 H ARG A 33 -3.501 1.132 4.570 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.001 -0.465 2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.256 -2.205 4.057 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.736 -1.260 5.438 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.429 -0.644 4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.283 -2.051 5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.996 0.390 6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.726 0.553 6.120 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.524 -1.965 7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.414 1.287 7.929 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.302 1.068 9.679 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.340 -2.273 9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.823 -0.936 10.602 1.00 0.00 H new ATOM 507 N LYS A 34 -6.604 1.383 2.702 1.00 0.00 N ATOM 508 CA LYS A 34 -7.517 2.542 2.673 1.00 0.00 C ATOM 509 C LYS A 34 -8.900 2.055 2.241 1.00 0.00 C ATOM 510 O LYS A 34 -9.699 2.794 1.703 1.00 0.00 O ATOM 511 CB LYS A 34 -6.976 3.557 1.661 1.00 0.00 C ATOM 512 CG LYS A 34 -5.523 3.907 2.013 1.00 0.00 C ATOM 513 CD LYS A 34 -5.480 4.976 3.104 1.00 0.00 C ATOM 514 CE LYS A 34 -4.055 5.077 3.654 1.00 0.00 C ATOM 515 NZ LYS A 34 -3.960 6.248 4.568 1.00 0.00 N ATOM 0 H LYS A 34 -6.595 0.833 1.843 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.588 3.011 3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.028 3.145 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.590 4.457 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.999 3.013 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.003 4.265 1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.796 5.938 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.175 4.723 3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.794 4.163 4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.344 5.182 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.992 6.318 4.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.193 7.116 4.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.628 6.129 5.356 1.00 0.00 H new ATOM 529 N TRP A 35 -9.167 0.798 2.462 1.00 0.00 N ATOM 530 CA TRP A 35 -10.475 0.208 2.066 1.00 0.00 C ATOM 531 C TRP A 35 -11.179 -0.318 3.325 1.00 0.00 C ATOM 532 O TRP A 35 -10.784 -0.010 4.431 1.00 0.00 O ATOM 533 CB TRP A 35 -10.205 -0.952 1.104 1.00 0.00 C ATOM 534 CG TRP A 35 -9.244 -1.898 1.753 1.00 0.00 C ATOM 535 CD1 TRP A 35 -7.943 -1.631 2.003 1.00 0.00 C ATOM 536 CD2 TRP A 35 -9.483 -3.250 2.242 1.00 0.00 C ATOM 537 NE1 TRP A 35 -7.377 -2.722 2.637 1.00 0.00 N ATOM 538 CE2 TRP A 35 -8.285 -3.748 2.800 1.00 0.00 C ATOM 539 CE3 TRP A 35 -10.617 -4.080 2.258 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -8.214 -5.027 3.360 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -10.550 -5.368 2.817 1.00 0.00 C ATOM 542 CH2 TRP A 35 -9.352 -5.838 3.369 1.00 0.00 C ATOM 0 H TRP A 35 -8.523 0.145 2.908 1.00 0.00 H new ATOM 0 HA TRP A 35 -11.106 0.953 1.582 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -11.135 -1.466 0.861 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -9.793 -0.578 0.167 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -7.429 -0.715 1.749 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -6.406 -2.763 2.947 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -11.547 -3.726 1.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -7.287 -5.385 3.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -11.427 -5.998 2.821 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.308 -6.827 3.801 1.00 0.00 H new ATOM 553 N LYS A 36 -12.206 -1.117 3.172 1.00 0.00 N ATOM 554 CA LYS A 36 -12.915 -1.663 4.370 1.00 0.00 C ATOM 555 C LYS A 36 -13.939 -2.713 3.930 1.00 0.00 C ATOM 556 O LYS A 36 -15.025 -2.781 4.465 1.00 0.00 O ATOM 557 CB LYS A 36 -13.660 -0.545 5.110 1.00 0.00 C ATOM 558 CG LYS A 36 -14.023 -1.029 6.523 1.00 0.00 C ATOM 559 CD LYS A 36 -15.333 -0.383 6.992 1.00 0.00 C ATOM 560 CE LYS A 36 -15.646 -0.840 8.423 1.00 0.00 C ATOM 561 NZ LYS A 36 -17.111 -0.715 8.681 1.00 0.00 N ATOM 0 H LYS A 36 -12.583 -1.414 2.272 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.172 -2.109 5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.037 0.348 5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.562 -0.270 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -14.124 -2.114 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -13.220 -0.781 7.216 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.248 0.703 6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.148 -0.661 6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.329 -1.874 8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.088 -0.236 9.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -17.320 -1.025 9.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -17.401 0.277 8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -17.634 -1.310 8.007 1.00 0.00 H new ATOM 575 N TYR A 37 -13.577 -3.522 2.964 1.00 0.00 N ATOM 576 CA TYR A 37 -14.467 -4.614 2.426 1.00 0.00 C ATOM 577 C TYR A 37 -14.965 -4.229 1.025 1.00 0.00 C ATOM 578 O TYR A 37 -16.062 -4.574 0.634 1.00 0.00 O ATOM 579 CB TYR A 37 -15.679 -4.904 3.343 1.00 0.00 C ATOM 580 CG TYR A 37 -15.317 -5.979 4.348 1.00 0.00 C ATOM 581 CD1 TYR A 37 -14.567 -5.661 5.488 1.00 0.00 C ATOM 582 CD2 TYR A 37 -15.736 -7.300 4.134 1.00 0.00 C ATOM 583 CE1 TYR A 37 -14.238 -6.664 6.412 1.00 0.00 C ATOM 584 CE2 TYR A 37 -15.409 -8.298 5.056 1.00 0.00 C ATOM 585 CZ TYR A 37 -14.660 -7.982 6.193 1.00 0.00 C ATOM 586 OH TYR A 37 -14.343 -8.971 7.101 1.00 0.00 O ATOM 0 H TYR A 37 -12.667 -3.472 2.506 1.00 0.00 H new ATOM 0 HA TYR A 37 -13.869 -5.524 2.383 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -15.980 -3.994 3.862 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -16.531 -5.225 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -14.242 -4.645 5.655 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -16.313 -7.547 3.255 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -13.660 -6.420 7.291 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -15.735 -9.314 4.890 1.00 0.00 H new ATOM 0 HH TYR A 37 -14.714 -9.826 6.797 1.00 0.00 H new ATOM 596 N LEU A 38 -14.174 -3.526 0.257 1.00 0.00 N ATOM 597 CA LEU A 38 -14.631 -3.146 -1.101 1.00 0.00 C ATOM 598 C LEU A 38 -14.870 -4.418 -1.917 1.00 0.00 C ATOM 599 O LEU A 38 -15.867 -4.540 -2.595 1.00 0.00 O ATOM 600 CB LEU A 38 -13.550 -2.304 -1.786 1.00 0.00 C ATOM 601 CG LEU A 38 -13.438 -0.937 -1.100 1.00 0.00 C ATOM 602 CD1 LEU A 38 -12.165 -0.225 -1.575 1.00 0.00 C ATOM 603 CD2 LEU A 38 -14.651 -0.068 -1.459 1.00 0.00 C ATOM 0 H LEU A 38 -13.241 -3.204 0.513 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.552 -2.568 -1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.592 -2.822 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.793 -2.172 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 38 -13.401 -1.088 -0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.087 0.746 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.294 -0.829 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.208 -0.085 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.563 0.901 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -14.689 0.075 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.564 -0.562 -1.126 1.00 0.00 H new ATOM 615 N PHE A 39 -13.952 -5.356 -1.825 1.00 0.00 N ATOM 616 CA PHE A 39 -14.041 -6.670 -2.551 1.00 0.00 C ATOM 617 C PHE A 39 -12.650 -7.032 -3.090 1.00 0.00 C ATOM 618 O PHE A 39 -11.662 -6.400 -2.770 1.00 0.00 O ATOM 619 CB PHE A 39 -15.034 -6.615 -3.722 1.00 0.00 C ATOM 620 CG PHE A 39 -16.302 -7.371 -3.361 1.00 0.00 C ATOM 621 CD1 PHE A 39 -17.090 -6.970 -2.271 1.00 0.00 C ATOM 622 CD2 PHE A 39 -16.687 -8.484 -4.124 1.00 0.00 C ATOM 623 CE1 PHE A 39 -18.254 -7.678 -1.949 1.00 0.00 C ATOM 624 CE2 PHE A 39 -17.851 -9.190 -3.799 1.00 0.00 C ATOM 625 CZ PHE A 39 -18.635 -8.786 -2.713 1.00 0.00 C ATOM 0 H PHE A 39 -13.112 -5.260 -1.254 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.397 -7.422 -1.847 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -15.273 -5.578 -3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -14.582 -7.050 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -16.798 -6.114 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -16.084 -8.796 -4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -18.859 -7.368 -1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -18.144 -10.047 -4.387 1.00 0.00 H new ATOM 0 HZ PHE A 39 -19.534 -9.330 -2.465 1.00 0.00 H new ATOM 635 N THR A 40 -12.571 -8.046 -3.907 1.00 0.00 N ATOM 636 CA THR A 40 -11.257 -8.456 -4.476 1.00 0.00 C ATOM 637 C THR A 40 -10.861 -7.490 -5.595 1.00 0.00 C ATOM 638 O THR A 40 -9.817 -7.628 -6.201 1.00 0.00 O ATOM 639 CB THR A 40 -11.373 -9.869 -5.047 1.00 0.00 C ATOM 640 OG1 THR A 40 -12.290 -9.859 -6.132 1.00 0.00 O ATOM 641 CG2 THR A 40 -11.874 -10.823 -3.962 1.00 0.00 C ATOM 0 H THR A 40 -13.365 -8.611 -4.206 1.00 0.00 H new ATOM 0 HA THR A 40 -10.499 -8.436 -3.693 1.00 0.00 H new ATOM 0 HB THR A 40 -10.396 -10.204 -5.395 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.367 -10.763 -6.503 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.956 -11.830 -4.372 1.00 0.00 H new ATOM 0 HG22 THR A 40 -11.172 -10.827 -3.128 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.852 -10.494 -3.611 1.00 0.00 H new ATOM 649 N GLY A 41 -11.694 -6.521 -5.877 1.00 0.00 N ATOM 650 CA GLY A 41 -11.382 -5.542 -6.963 1.00 0.00 C ATOM 651 C GLY A 41 -9.875 -5.274 -7.009 1.00 0.00 C ATOM 652 O GLY A 41 -9.165 -5.829 -7.825 1.00 0.00 O ATOM 0 H GLY A 41 -12.582 -6.365 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.720 -5.932 -7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.920 -4.610 -6.790 1.00 0.00 H new ATOM 656 N GLU A 42 -9.381 -4.434 -6.138 1.00 0.00 N ATOM 657 CA GLU A 42 -7.918 -4.137 -6.131 1.00 0.00 C ATOM 658 C GLU A 42 -7.273 -4.788 -4.906 1.00 0.00 C ATOM 659 O GLU A 42 -7.583 -4.457 -3.778 1.00 0.00 O ATOM 660 CB GLU A 42 -7.702 -2.620 -6.074 1.00 0.00 C ATOM 661 CG GLU A 42 -8.697 -1.986 -5.096 1.00 0.00 C ATOM 662 CD GLU A 42 -10.076 -1.895 -5.752 1.00 0.00 C ATOM 663 OE1 GLU A 42 -10.142 -1.453 -6.887 1.00 0.00 O ATOM 664 OE2 GLU A 42 -11.041 -2.264 -5.106 1.00 0.00 O ATOM 0 H GLU A 42 -9.927 -3.941 -5.431 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.463 -4.534 -7.038 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.681 -2.401 -5.760 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.830 -2.188 -7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.756 -2.581 -4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.355 -0.992 -4.807 1.00 0.00 H new ATOM 671 N CYS A 43 -6.369 -5.705 -5.109 1.00 0.00 N ATOM 672 CA CYS A 43 -5.707 -6.359 -3.950 1.00 0.00 C ATOM 673 C CYS A 43 -4.461 -5.545 -3.574 1.00 0.00 C ATOM 674 O CYS A 43 -4.453 -4.357 -3.852 1.00 0.00 O ATOM 675 CB CYS A 43 -5.319 -7.793 -4.338 1.00 0.00 C ATOM 676 SG CYS A 43 -6.373 -8.978 -3.471 1.00 0.00 S ATOM 677 OXT CYS A 43 -3.539 -6.117 -3.019 1.00 0.00 O ATOM 0 H CYS A 43 -6.061 -6.028 -6.026 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.380 -6.398 -3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.419 -7.926 -5.415 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.273 -7.975 -4.090 1.00 0.00 H new TER 683 CYS A 43