USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 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 37 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 THR OG1 : rot 156:sc= 1.18 USER MOD Single : A 1 CYS N :NH3+ -156:sc= 0.0196 (180deg=0) USER MOD Single : A 3 SER OG : rot -31:sc= 0.263 USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= -0.993 (180deg=-1.11!) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0306 (180deg=-0.313) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0569 USER MOD Single : A 19 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.32) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.686 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.858! C(o=-11!,f=-0.86!) USER MOD Single : A 27 GLN :FLIP amide:sc= -4.92! C(o=-12!,f=-4.9!) USER MOD Single : A 28 GLN : amide:sc= -0.315 K(o=-0.31,f=-0.9) USER MOD Single : A 29 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.677 -9.478 -1.498 1.00 0.00 N ATOM 2 CA CYS A 1 3.744 -8.333 -1.301 1.00 0.00 C ATOM 3 C CYS A 1 3.854 -7.824 0.141 1.00 0.00 C ATOM 4 O CYS A 1 3.874 -8.598 1.076 1.00 0.00 O ATOM 5 CB CYS A 1 2.306 -8.791 -1.571 1.00 0.00 C ATOM 6 SG CYS A 1 1.728 -9.827 -0.203 1.00 0.00 S ATOM 0 H1 CYS A 1 4.914 -9.563 -2.507 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.546 -9.316 -0.950 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.223 -10.356 -1.174 1.00 0.00 H new ATOM 0 HA CYS A 1 4.006 -7.531 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.654 -7.925 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.261 -9.349 -2.506 1.00 0.00 H new ATOM 13 N GLY A 2 3.933 -6.530 0.337 1.00 0.00 N ATOM 14 CA GLY A 2 4.043 -6.002 1.730 1.00 0.00 C ATOM 15 C GLY A 2 2.679 -6.061 2.435 1.00 0.00 C ATOM 16 O GLY A 2 1.640 -5.957 1.813 1.00 0.00 O ATOM 0 H GLY A 2 3.926 -5.824 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.774 -6.585 2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.404 -4.974 1.708 1.00 0.00 H new ATOM 20 N SER A 3 2.680 -6.228 3.737 1.00 0.00 N ATOM 21 CA SER A 3 1.393 -6.297 4.502 1.00 0.00 C ATOM 22 C SER A 3 1.230 -5.037 5.363 1.00 0.00 C ATOM 23 O SER A 3 1.878 -4.035 5.139 1.00 0.00 O ATOM 24 CB SER A 3 1.411 -7.528 5.410 1.00 0.00 C ATOM 25 OG SER A 3 1.927 -8.638 4.688 1.00 0.00 O ATOM 0 H SER A 3 3.522 -6.320 4.306 1.00 0.00 H new ATOM 0 HA SER A 3 0.561 -6.365 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.024 -7.336 6.290 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.404 -7.747 5.765 1.00 0.00 H new ATOM 0 HG SER A 3 1.691 -8.551 3.741 1.00 0.00 H new ATOM 31 N LYS A 4 0.360 -5.085 6.341 1.00 0.00 N ATOM 32 CA LYS A 4 0.137 -3.897 7.229 1.00 0.00 C ATOM 33 C LYS A 4 1.446 -3.492 7.915 1.00 0.00 C ATOM 34 O LYS A 4 1.514 -3.364 9.112 1.00 0.00 O ATOM 35 CB LYS A 4 -0.942 -4.266 8.276 1.00 0.00 C ATOM 36 CG LYS A 4 -0.792 -3.439 9.562 1.00 0.00 C ATOM 37 CD LYS A 4 -2.022 -3.637 10.456 1.00 0.00 C ATOM 38 CE LYS A 4 -1.758 -3.046 11.854 1.00 0.00 C ATOM 39 NZ LYS A 4 -0.368 -2.510 11.934 1.00 0.00 N ATOM 0 H LYS A 4 -0.210 -5.900 6.566 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.203 -3.046 6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.932 -4.102 7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.869 -5.327 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.109 -3.741 10.096 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.677 -2.384 9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.890 -3.155 10.006 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.254 -4.699 10.539 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.474 -2.251 12.062 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.904 -3.813 12.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.240 -2.010 12.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.311 -3.296 11.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.204 -1.850 11.147 1.00 0.00 H new ATOM 53 N ARG A 5 2.475 -3.267 7.144 1.00 0.00 N ATOM 54 CA ARG A 5 3.803 -2.850 7.702 1.00 0.00 C ATOM 55 C ARG A 5 4.910 -3.612 6.981 1.00 0.00 C ATOM 56 O ARG A 5 5.483 -4.545 7.501 1.00 0.00 O ATOM 57 CB ARG A 5 3.901 -3.105 9.221 1.00 0.00 C ATOM 58 CG ARG A 5 3.735 -4.598 9.553 1.00 0.00 C ATOM 59 CD ARG A 5 3.620 -4.764 11.070 1.00 0.00 C ATOM 60 NE ARG A 5 3.409 -6.203 11.392 1.00 0.00 N ATOM 61 CZ ARG A 5 2.196 -6.689 11.463 1.00 0.00 C ATOM 62 NH1 ARG A 5 1.166 -5.913 11.271 1.00 0.00 N ATOM 63 NH2 ARG A 5 2.017 -7.956 11.721 1.00 0.00 N ATOM 0 H ARG A 5 2.455 -3.356 6.128 1.00 0.00 H new ATOM 0 HA ARG A 5 3.912 -1.777 7.543 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.865 -2.754 9.589 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.134 -2.529 9.738 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.846 -4.996 9.063 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.587 -5.164 9.176 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.524 -4.399 11.557 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.790 -4.169 11.451 1.00 0.00 H new ATOM 0 HE ARG A 5 4.211 -6.811 11.557 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.304 -4.924 11.065 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.222 -6.295 11.327 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.822 -8.565 11.867 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.072 -8.337 11.777 1.00 0.00 H new ATOM 77 N ALA A 6 5.222 -3.213 5.782 1.00 0.00 N ATOM 78 CA ALA A 6 6.298 -3.922 5.030 1.00 0.00 C ATOM 79 C ALA A 6 6.582 -3.212 3.701 1.00 0.00 C ATOM 80 O ALA A 6 5.708 -2.636 3.086 1.00 0.00 O ATOM 81 CB ALA A 6 5.858 -5.357 4.747 1.00 0.00 C ATOM 0 H ALA A 6 4.784 -2.433 5.291 1.00 0.00 H new ATOM 0 HA ALA A 6 7.206 -3.921 5.634 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.643 -5.877 4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.672 -5.873 5.689 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.945 -5.347 4.152 1.00 0.00 H new ATOM 87 N TRP A 7 7.819 -3.246 3.278 1.00 0.00 N ATOM 88 CA TRP A 7 8.232 -2.574 2.010 1.00 0.00 C ATOM 89 C TRP A 7 7.282 -2.909 0.854 1.00 0.00 C ATOM 90 O TRP A 7 6.666 -3.955 0.805 1.00 0.00 O ATOM 91 CB TRP A 7 9.657 -3.010 1.664 1.00 0.00 C ATOM 92 CG TRP A 7 9.991 -2.601 0.266 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.133 -1.326 -0.165 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.228 -3.453 -0.888 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.437 -1.344 -1.515 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.509 -2.634 -2.005 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.227 -4.846 -1.071 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.777 -3.178 -3.261 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.497 -5.399 -2.332 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.771 -4.567 -3.425 1.00 0.00 C ATOM 0 H TRP A 7 8.576 -3.722 3.769 1.00 0.00 H new ATOM 0 HA TRP A 7 8.192 -1.495 2.158 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.363 -2.560 2.362 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.751 -4.091 1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.027 -0.441 0.444 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.589 -0.508 -2.079 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.017 -5.496 -0.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.988 -2.532 -4.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.494 -6.471 -2.460 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.977 -4.998 -4.394 1.00 0.00 H new ATOM 111 N CYS A 8 7.172 -1.991 -0.073 1.00 0.00 N ATOM 112 CA CYS A 8 6.275 -2.173 -1.258 1.00 0.00 C ATOM 113 C CYS A 8 7.092 -2.064 -2.561 1.00 0.00 C ATOM 114 O CYS A 8 8.105 -1.397 -2.611 1.00 0.00 O ATOM 115 CB CYS A 8 5.236 -1.047 -1.237 1.00 0.00 C ATOM 116 SG CYS A 8 3.646 -1.690 -0.711 1.00 0.00 S ATOM 0 H CYS A 8 7.676 -1.104 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 8 5.799 -3.152 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.559 -0.255 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.148 -0.603 -2.229 1.00 0.00 H new ATOM 121 N LYS A 9 6.642 -2.690 -3.623 1.00 0.00 N ATOM 122 CA LYS A 9 7.375 -2.590 -4.926 1.00 0.00 C ATOM 123 C LYS A 9 6.531 -1.770 -5.915 1.00 0.00 C ATOM 124 O LYS A 9 7.048 -1.095 -6.780 1.00 0.00 O ATOM 125 CB LYS A 9 7.632 -3.993 -5.493 1.00 0.00 C ATOM 126 CG LYS A 9 8.243 -3.899 -6.896 1.00 0.00 C ATOM 127 CD LYS A 9 9.590 -3.174 -6.839 1.00 0.00 C ATOM 128 CE LYS A 9 10.344 -3.394 -8.151 1.00 0.00 C ATOM 129 NZ LYS A 9 10.872 -4.786 -8.190 1.00 0.00 N ATOM 0 H LYS A 9 5.800 -3.265 -3.644 1.00 0.00 H new ATOM 0 HA LYS A 9 8.334 -2.097 -4.768 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.304 -4.541 -4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.698 -4.553 -5.533 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.377 -4.898 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.563 -3.367 -7.562 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.435 -2.108 -6.671 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.180 -3.546 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.680 -3.221 -8.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.163 -2.680 -8.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.657 -4.841 -8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.214 -5.054 -7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.115 -5.436 -8.482 1.00 0.00 H new ATOM 143 N GLU A 10 5.233 -1.816 -5.774 1.00 0.00 N ATOM 144 CA GLU A 10 4.337 -1.035 -6.684 1.00 0.00 C ATOM 145 C GLU A 10 2.924 -1.050 -6.130 1.00 0.00 C ATOM 146 O GLU A 10 2.679 -1.514 -5.040 1.00 0.00 O ATOM 147 CB GLU A 10 4.310 -1.627 -8.096 1.00 0.00 C ATOM 148 CG GLU A 10 3.799 -0.577 -9.103 1.00 0.00 C ATOM 149 CD GLU A 10 2.637 -1.156 -9.915 1.00 0.00 C ATOM 150 OE1 GLU A 10 2.903 -1.883 -10.858 1.00 0.00 O ATOM 151 OE2 GLU A 10 1.500 -0.859 -9.581 1.00 0.00 O ATOM 0 H GLU A 10 4.749 -2.364 -5.063 1.00 0.00 H new ATOM 0 HA GLU A 10 4.725 -0.018 -6.740 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.309 -1.957 -8.379 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.666 -2.506 -8.118 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.474 0.319 -8.574 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.607 -0.277 -9.771 1.00 0.00 H new ATOM 158 N LYS A 11 2.000 -0.529 -6.877 1.00 0.00 N ATOM 159 CA LYS A 11 0.583 -0.475 -6.395 1.00 0.00 C ATOM 160 C LYS A 11 -0.038 -1.874 -6.261 1.00 0.00 C ATOM 161 O LYS A 11 -0.626 -2.197 -5.248 1.00 0.00 O ATOM 162 CB LYS A 11 -0.267 0.360 -7.357 1.00 0.00 C ATOM 163 CG LYS A 11 -1.678 0.510 -6.779 1.00 0.00 C ATOM 164 CD LYS A 11 -2.513 1.428 -7.680 1.00 0.00 C ATOM 165 CE LYS A 11 -2.102 2.895 -7.470 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.290 3.682 -7.028 1.00 0.00 N ATOM 0 H LYS A 11 2.157 -0.135 -7.805 1.00 0.00 H new ATOM 0 HA LYS A 11 0.598 -0.015 -5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.185 1.341 -7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.310 -0.121 -8.334 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.154 -0.467 -6.699 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.626 0.923 -5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.373 1.150 -8.725 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.572 1.304 -7.456 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.311 2.959 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.701 3.308 -8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.015 4.675 -6.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.032 3.629 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.653 3.291 -6.135 1.00 0.00 H new ATOM 180 N LYS A 12 0.067 -2.710 -7.263 1.00 0.00 N ATOM 181 CA LYS A 12 -0.545 -4.072 -7.150 1.00 0.00 C ATOM 182 C LYS A 12 0.426 -4.995 -6.424 1.00 0.00 C ATOM 183 O LYS A 12 0.086 -6.093 -6.031 1.00 0.00 O ATOM 184 CB LYS A 12 -0.858 -4.634 -8.543 1.00 0.00 C ATOM 185 CG LYS A 12 -1.591 -5.974 -8.397 1.00 0.00 C ATOM 186 CD LYS A 12 -2.007 -6.496 -9.774 1.00 0.00 C ATOM 187 CE LYS A 12 -2.766 -7.816 -9.604 1.00 0.00 C ATOM 188 NZ LYS A 12 -3.233 -8.301 -10.933 1.00 0.00 N ATOM 0 H LYS A 12 0.543 -2.514 -8.144 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.477 -4.003 -6.589 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.473 -3.929 -9.102 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.064 -4.771 -9.108 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.944 -6.700 -7.904 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.470 -5.850 -7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.636 -5.763 -10.279 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.128 -6.646 -10.400 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.120 -8.561 -9.141 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.617 -7.674 -8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.748 -9.197 -10.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.864 -7.593 -11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.413 -8.452 -11.555 1.00 0.00 H new ATOM 202 N ASP A 13 1.631 -4.550 -6.238 1.00 0.00 N ATOM 203 CA ASP A 13 2.636 -5.370 -5.541 1.00 0.00 C ATOM 204 C ASP A 13 2.303 -5.445 -4.049 1.00 0.00 C ATOM 205 O ASP A 13 2.963 -6.131 -3.296 1.00 0.00 O ATOM 206 CB ASP A 13 3.995 -4.713 -5.736 1.00 0.00 C ATOM 207 CG ASP A 13 4.606 -5.143 -7.075 1.00 0.00 C ATOM 208 OD1 ASP A 13 4.186 -6.160 -7.602 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.485 -4.444 -7.551 1.00 0.00 O ATOM 0 H ASP A 13 1.963 -3.636 -6.547 1.00 0.00 H new ATOM 0 HA ASP A 13 2.644 -6.383 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.890 -3.628 -5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.661 -4.990 -4.919 1.00 0.00 H new ATOM 214 N CYS A 14 1.288 -4.752 -3.608 1.00 0.00 N ATOM 215 CA CYS A 14 0.935 -4.807 -2.159 1.00 0.00 C ATOM 216 C CYS A 14 0.033 -6.009 -1.920 1.00 0.00 C ATOM 217 O CYS A 14 -0.717 -6.417 -2.783 1.00 0.00 O ATOM 218 CB CYS A 14 0.170 -3.552 -1.743 1.00 0.00 C ATOM 219 SG CYS A 14 0.019 -3.521 0.053 1.00 0.00 S ATOM 0 H CYS A 14 0.692 -4.155 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 14 1.854 -4.881 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.692 -2.661 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.818 -3.544 -2.204 1.00 0.00 H new ATOM 224 N CYS A 15 0.101 -6.585 -0.753 1.00 0.00 N ATOM 225 CA CYS A 15 -0.739 -7.753 -0.463 1.00 0.00 C ATOM 226 C CYS A 15 -2.206 -7.385 -0.673 1.00 0.00 C ATOM 227 O CYS A 15 -2.614 -6.263 -0.456 1.00 0.00 O ATOM 228 CB CYS A 15 -0.507 -8.158 0.982 1.00 0.00 C ATOM 229 SG CYS A 15 1.248 -8.504 1.245 1.00 0.00 S ATOM 0 H CYS A 15 0.709 -6.287 0.009 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.486 -8.581 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.834 -7.361 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.101 -9.040 1.222 1.00 0.00 H new ATOM 234 N CYS A 16 -3.000 -8.325 -1.095 1.00 0.00 N ATOM 235 CA CYS A 16 -4.440 -8.035 -1.321 1.00 0.00 C ATOM 236 C CYS A 16 -5.029 -7.392 -0.061 1.00 0.00 C ATOM 237 O CYS A 16 -4.800 -7.843 1.043 1.00 0.00 O ATOM 238 CB CYS A 16 -5.162 -9.355 -1.632 1.00 0.00 C ATOM 239 SG CYS A 16 -5.796 -9.330 -3.331 1.00 0.00 S ATOM 0 H CYS A 16 -2.714 -9.284 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.564 -7.347 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.477 -10.193 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.983 -9.504 -0.931 1.00 0.00 H new ATOM 244 N GLY A 17 -5.784 -6.336 -0.220 1.00 0.00 N ATOM 245 CA GLY A 17 -6.388 -5.656 0.964 1.00 0.00 C ATOM 246 C GLY A 17 -5.487 -4.505 1.408 1.00 0.00 C ATOM 247 O GLY A 17 -5.788 -3.799 2.352 1.00 0.00 O ATOM 0 H GLY A 17 -6.009 -5.914 -1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.380 -5.279 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.514 -6.368 1.780 1.00 0.00 H new ATOM 251 N TYR A 18 -4.380 -4.310 0.742 1.00 0.00 N ATOM 252 CA TYR A 18 -3.454 -3.205 1.128 1.00 0.00 C ATOM 253 C TYR A 18 -2.998 -2.429 -0.110 1.00 0.00 C ATOM 254 O TYR A 18 -2.885 -2.969 -1.193 1.00 0.00 O ATOM 255 CB TYR A 18 -2.224 -3.786 1.818 1.00 0.00 C ATOM 256 CG TYR A 18 -2.580 -4.332 3.167 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.754 -3.459 4.239 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.703 -5.708 3.354 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.055 -3.961 5.508 1.00 0.00 C ATOM 260 CE2 TYR A 18 -3.007 -6.216 4.621 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.181 -5.342 5.701 1.00 0.00 C ATOM 262 OH TYR A 18 -3.475 -5.843 6.953 1.00 0.00 O ATOM 0 H TYR A 18 -4.076 -4.870 -0.055 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.984 -2.532 1.802 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.795 -4.577 1.202 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.461 -3.014 1.923 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.656 -2.394 4.089 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.564 -6.381 2.521 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.190 -3.284 6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.107 -7.281 4.766 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.528 -6.821 6.910 1.00 0.00 H new ATOM 272 N ASN A 19 -2.715 -1.163 0.056 1.00 0.00 N ATOM 273 CA ASN A 19 -2.238 -0.326 -1.086 1.00 0.00 C ATOM 274 C ASN A 19 -0.754 -0.090 -0.884 1.00 0.00 C ATOM 275 O ASN A 19 -0.297 0.146 0.226 1.00 0.00 O ATOM 276 CB ASN A 19 -3.028 0.984 -1.122 1.00 0.00 C ATOM 277 CG ASN A 19 -2.495 1.872 -2.248 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.463 1.468 -3.394 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.069 3.072 -1.967 1.00 0.00 N ATOM 0 H ASN A 19 -2.795 -0.668 0.944 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.395 -0.821 -2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.087 0.778 -1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.941 1.500 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.709 3.672 -2.709 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.096 3.411 -1.005 1.00 0.00 H new ATOM 286 N CYS A 20 0.090 0.098 -1.936 1.00 0.00 N ATOM 287 CA CYS A 20 1.448 0.409 -1.774 1.00 0.00 C ATOM 288 C CYS A 20 1.645 1.927 -1.820 1.00 0.00 C ATOM 289 O CYS A 20 1.037 2.614 -2.616 1.00 0.00 O ATOM 290 CB CYS A 20 2.211 -0.251 -2.913 1.00 0.00 C ATOM 291 SG CYS A 20 2.683 -1.938 -2.456 1.00 0.00 S ATOM 0 H CYS A 20 -0.204 0.026 -2.910 1.00 0.00 H new ATOM 0 HA CYS A 20 1.812 0.048 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.594 -0.269 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.101 0.332 -3.150 1.00 0.00 H new ATOM 296 N VAL A 21 2.474 2.454 -0.958 1.00 0.00 N ATOM 297 CA VAL A 21 2.691 3.933 -0.935 1.00 0.00 C ATOM 298 C VAL A 21 4.179 4.262 -0.827 1.00 0.00 C ATOM 299 O VAL A 21 4.911 3.657 -0.070 1.00 0.00 O ATOM 300 CB VAL A 21 1.949 4.530 0.264 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.410 5.974 0.495 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.444 4.514 -0.012 1.00 0.00 C ATOM 0 H VAL A 21 3.010 1.926 -0.269 1.00 0.00 H new ATOM 0 HA VAL A 21 2.310 4.358 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 21 2.166 3.938 1.153 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.879 6.393 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.482 5.987 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.198 6.570 -0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.087 4.939 0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.231 5.105 -0.903 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.114 3.487 -0.170 1.00 0.00 H new ATOM 312 N TYR A 22 4.622 5.236 -1.571 1.00 0.00 N ATOM 313 CA TYR A 22 6.052 5.636 -1.507 1.00 0.00 C ATOM 314 C TYR A 22 6.320 6.248 -0.123 1.00 0.00 C ATOM 315 O TYR A 22 5.958 7.373 0.155 1.00 0.00 O ATOM 316 CB TYR A 22 6.316 6.675 -2.605 1.00 0.00 C ATOM 317 CG TYR A 22 7.781 6.705 -2.988 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.775 6.565 -2.014 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.141 6.893 -4.329 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.125 6.615 -2.377 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.491 6.948 -4.692 1.00 0.00 C ATOM 322 CZ TYR A 22 10.484 6.809 -3.716 1.00 0.00 C ATOM 323 OH TYR A 22 11.816 6.869 -4.073 1.00 0.00 O ATOM 0 H TYR A 22 4.051 5.774 -2.223 1.00 0.00 H new ATOM 0 HA TYR A 22 6.707 4.778 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.712 6.442 -3.482 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.008 7.661 -2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.500 6.418 -0.980 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.375 6.996 -5.084 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.891 6.504 -1.624 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.767 7.098 -5.725 1.00 0.00 H new ATOM 0 HH TYR A 22 11.889 7.007 -5.040 1.00 0.00 H new ATOM 333 N ALA A 23 6.957 5.504 0.740 1.00 0.00 N ATOM 334 CA ALA A 23 7.268 6.004 2.111 1.00 0.00 C ATOM 335 C ALA A 23 8.659 6.605 2.105 1.00 0.00 C ATOM 336 O ALA A 23 9.188 6.942 1.069 1.00 0.00 O ATOM 337 CB ALA A 23 7.192 4.831 3.101 1.00 0.00 C ATOM 0 H ALA A 23 7.280 4.555 0.550 1.00 0.00 H new ATOM 0 HA ALA A 23 6.551 6.767 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.418 5.188 4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.189 4.405 3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.915 4.067 2.816 1.00 0.00 H new ATOM 343 N TRP A 24 9.243 6.758 3.256 1.00 0.00 N ATOM 344 CA TRP A 24 10.598 7.360 3.347 1.00 0.00 C ATOM 345 C TRP A 24 10.948 8.031 2.018 1.00 0.00 C ATOM 346 O TRP A 24 11.421 7.408 1.088 1.00 0.00 O ATOM 347 CB TRP A 24 11.617 6.252 3.679 1.00 0.00 C ATOM 348 CG TRP A 24 12.307 6.503 4.992 1.00 0.00 C ATOM 349 CD1 TRP A 24 12.177 7.611 5.760 1.00 0.00 C ATOM 350 CD2 TRP A 24 13.225 5.622 5.702 1.00 0.00 C ATOM 351 NE1 TRP A 24 12.969 7.471 6.884 1.00 0.00 N ATOM 352 CE2 TRP A 24 13.634 6.261 6.895 1.00 0.00 C ATOM 353 CE3 TRP A 24 13.742 4.343 5.422 1.00 0.00 C ATOM 354 CZ2 TRP A 24 14.525 5.651 7.783 1.00 0.00 C ATOM 355 CZ3 TRP A 24 14.636 3.728 6.312 1.00 0.00 C ATOM 356 CH2 TRP A 24 15.028 4.379 7.489 1.00 0.00 C ATOM 0 H TRP A 24 8.834 6.488 4.150 1.00 0.00 H new ATOM 0 HA TRP A 24 10.622 8.114 4.134 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.108 5.289 3.714 1.00 0.00 H new ATOM 0 HB3 TRP A 24 12.360 6.191 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.556 8.464 5.531 1.00 0.00 H new ATOM 0 HE1 TRP A 24 13.052 8.176 7.616 1.00 0.00 H new ATOM 0 HE3 TRP A 24 13.449 3.832 4.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 14.823 6.158 8.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 15.025 2.746 6.088 1.00 0.00 H new ATOM 0 HH2 TRP A 24 15.717 3.900 8.168 1.00 0.00 H new ATOM 367 N TYR A 25 10.698 9.309 1.941 1.00 0.00 N ATOM 368 CA TYR A 25 10.982 10.082 0.700 1.00 0.00 C ATOM 369 C TYR A 25 12.399 9.804 0.204 1.00 0.00 C ATOM 370 O TYR A 25 12.850 10.382 -0.764 1.00 0.00 O ATOM 371 CB TYR A 25 10.831 11.577 1.001 1.00 0.00 C ATOM 372 CG TYR A 25 12.037 12.093 1.765 1.00 0.00 C ATOM 373 CD1 TYR A 25 12.520 11.413 2.898 1.00 0.00 C ATOM 374 CD2 TYR A 25 12.670 13.269 1.342 1.00 0.00 C ATOM 375 CE1 TYR A 25 13.627 11.909 3.595 1.00 0.00 C ATOM 376 CE2 TYR A 25 13.777 13.765 2.044 1.00 0.00 C ATOM 377 CZ TYR A 25 14.255 13.084 3.171 1.00 0.00 C ATOM 378 OH TYR A 25 15.344 13.569 3.865 1.00 0.00 O ATOM 0 H TYR A 25 10.301 9.860 2.702 1.00 0.00 H new ATOM 0 HA TYR A 25 10.279 9.780 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 25 10.720 12.132 0.069 1.00 0.00 H new ATOM 0 HB3 TYR A 25 9.925 11.747 1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 25 12.035 10.507 3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 25 12.304 13.795 0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 25 13.997 11.383 4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.262 14.673 1.716 1.00 0.00 H new ATOM 0 HH TYR A 25 15.663 14.392 3.439 1.00 0.00 H new ATOM 388 N ASN A 26 13.102 8.926 0.853 1.00 0.00 N ATOM 389 CA ASN A 26 14.483 8.615 0.413 1.00 0.00 C ATOM 390 C ASN A 26 14.419 7.621 -0.749 1.00 0.00 C ATOM 391 O ASN A 26 14.934 7.871 -1.820 1.00 0.00 O ATOM 392 CB ASN A 26 15.239 7.980 1.580 1.00 0.00 C ATOM 393 CG ASN A 26 14.856 8.679 2.882 1.00 0.00 C ATOM 394 OD1 ASN A 26 13.608 8.674 3.264 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 15.696 9.233 3.561 1.00 0.00 N flip ATOM 0 H ASN A 26 12.779 8.409 1.671 1.00 0.00 H new ATOM 0 HA ASN A 26 14.992 9.524 0.093 1.00 0.00 H new ATOM 0 HB2 ASN A 26 15.004 6.918 1.643 1.00 0.00 H new ATOM 0 HB3 ASN A 26 16.314 8.059 1.416 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.671 9.237 3.263 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.426 9.694 4.430 1.00 0.00 H new ATOM 402 N GLN A 27 13.779 6.498 -0.543 1.00 0.00 N ATOM 403 CA GLN A 27 13.668 5.479 -1.624 1.00 0.00 C ATOM 404 C GLN A 27 13.027 4.201 -1.035 1.00 0.00 C ATOM 405 O GLN A 27 13.376 3.091 -1.369 1.00 0.00 O ATOM 406 CB GLN A 27 15.083 5.232 -2.221 1.00 0.00 C ATOM 407 CG GLN A 27 15.522 3.763 -2.130 1.00 0.00 C ATOM 408 CD GLN A 27 15.778 3.401 -0.664 1.00 0.00 C ATOM 409 OE1 GLN A 27 15.271 4.148 0.283 1.00 0.00 O flip ATOM 410 NE2 GLN A 27 16.455 2.431 -0.378 1.00 0.00 N flip ATOM 0 H GLN A 27 13.326 6.244 0.335 1.00 0.00 H new ATOM 0 HA GLN A 27 13.027 5.818 -2.438 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.091 5.544 -3.265 1.00 0.00 H new ATOM 0 HB3 GLN A 27 15.807 5.855 -1.696 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.752 3.115 -2.547 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.425 3.604 -2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.850 1.849 -1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 27 16.627 2.200 0.600 1.00 0.00 H new ATOM 419 N GLN A 28 12.079 4.362 -0.148 1.00 0.00 N ATOM 420 CA GLN A 28 11.421 3.169 0.478 1.00 0.00 C ATOM 421 C GLN A 28 9.910 3.189 0.217 1.00 0.00 C ATOM 422 O GLN A 28 9.314 4.224 -0.022 1.00 0.00 O ATOM 423 CB GLN A 28 11.657 3.222 1.987 1.00 0.00 C ATOM 424 CG GLN A 28 11.295 1.882 2.633 1.00 0.00 C ATOM 425 CD GLN A 28 12.381 0.853 2.323 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.557 1.140 2.431 1.00 0.00 O ATOM 427 NE2 GLN A 28 12.037 -0.348 1.951 1.00 0.00 N ATOM 0 H GLN A 28 11.730 5.266 0.172 1.00 0.00 H new ATOM 0 HA GLN A 28 11.843 2.261 0.048 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.701 3.460 2.190 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.057 4.019 2.427 1.00 0.00 H new ATOM 0 HG2 GLN A 28 11.192 2.003 3.711 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.333 1.534 2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.051 -0.591 1.860 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.754 -1.045 1.751 1.00 0.00 H new ATOM 436 N SER A 29 9.285 2.045 0.287 1.00 0.00 N ATOM 437 CA SER A 29 7.812 1.963 0.071 1.00 0.00 C ATOM 438 C SER A 29 7.204 1.106 1.177 1.00 0.00 C ATOM 439 O SER A 29 7.849 0.224 1.693 1.00 0.00 O ATOM 440 CB SER A 29 7.531 1.315 -1.277 1.00 0.00 C ATOM 441 OG SER A 29 8.444 1.818 -2.243 1.00 0.00 O ATOM 0 H SER A 29 9.738 1.153 0.487 1.00 0.00 H new ATOM 0 HA SER A 29 7.378 2.963 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.627 0.232 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.507 1.523 -1.586 1.00 0.00 H new ATOM 0 HG SER A 29 8.265 1.400 -3.111 1.00 0.00 H new ATOM 447 N SER A 30 5.973 1.349 1.549 1.00 0.00 N ATOM 448 CA SER A 30 5.354 0.538 2.620 1.00 0.00 C ATOM 449 C SER A 30 3.870 0.300 2.324 1.00 0.00 C ATOM 450 O SER A 30 3.152 1.199 1.933 1.00 0.00 O ATOM 451 CB SER A 30 5.496 1.259 3.963 1.00 0.00 C ATOM 452 OG SER A 30 4.996 0.424 5.001 1.00 0.00 O ATOM 0 H SER A 30 5.376 2.075 1.153 1.00 0.00 H new ATOM 0 HA SER A 30 5.864 -0.424 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.542 1.503 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.948 2.201 3.943 1.00 0.00 H new ATOM 0 HG SER A 30 5.087 0.883 5.862 1.00 0.00 H new ATOM 458 N CYS A 31 3.406 -0.907 2.522 1.00 0.00 N ATOM 459 CA CYS A 31 1.966 -1.217 2.273 1.00 0.00 C ATOM 460 C CYS A 31 1.095 -0.474 3.293 1.00 0.00 C ATOM 461 O CYS A 31 1.466 -0.312 4.439 1.00 0.00 O ATOM 462 CB CYS A 31 1.737 -2.726 2.400 1.00 0.00 C ATOM 463 SG CYS A 31 1.906 -3.515 0.776 1.00 0.00 S ATOM 0 H CYS A 31 3.966 -1.695 2.847 1.00 0.00 H new ATOM 0 HA CYS A 31 1.695 -0.895 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.456 -3.154 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.744 -2.919 2.806 1.00 0.00 H new ATOM 468 N GLU A 32 -0.061 -0.025 2.884 1.00 0.00 N ATOM 469 CA GLU A 32 -0.960 0.705 3.824 1.00 0.00 C ATOM 470 C GLU A 32 -2.428 0.434 3.448 1.00 0.00 C ATOM 471 O GLU A 32 -2.787 0.414 2.287 1.00 0.00 O ATOM 472 CB GLU A 32 -0.643 2.215 3.753 1.00 0.00 C ATOM 473 CG GLU A 32 -1.748 2.967 3.007 1.00 0.00 C ATOM 474 CD GLU A 32 -1.476 4.472 3.053 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.843 4.914 3.998 1.00 0.00 O ATOM 476 OE2 GLU A 32 -1.919 5.160 2.148 1.00 0.00 O ATOM 0 H GLU A 32 -0.423 -0.133 1.936 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.798 0.359 4.845 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.539 2.617 4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.311 2.368 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.795 2.629 1.972 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.716 2.750 3.458 1.00 0.00 H new ATOM 483 N ARG A 33 -3.277 0.234 4.421 1.00 0.00 N ATOM 484 CA ARG A 33 -4.722 -0.028 4.127 1.00 0.00 C ATOM 485 C ARG A 33 -5.300 1.147 3.321 1.00 0.00 C ATOM 486 O ARG A 33 -4.634 2.131 3.104 1.00 0.00 O ATOM 487 CB ARG A 33 -5.482 -0.188 5.448 1.00 0.00 C ATOM 488 CG ARG A 33 -5.619 1.171 6.155 1.00 0.00 C ATOM 489 CD ARG A 33 -7.074 1.638 6.084 1.00 0.00 C ATOM 490 NE ARG A 33 -7.905 0.792 6.987 1.00 0.00 N ATOM 491 CZ ARG A 33 -8.051 1.122 8.246 1.00 0.00 C ATOM 492 NH1 ARG A 33 -7.501 2.215 8.705 1.00 0.00 N ATOM 493 NH2 ARG A 33 -8.754 0.363 9.041 1.00 0.00 N ATOM 0 H ARG A 33 -3.034 0.240 5.411 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.824 -0.942 3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.470 -0.608 5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.956 -0.890 6.095 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.304 1.085 7.195 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.967 1.906 5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.147 2.685 6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.441 1.568 5.060 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.361 -0.045 6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.957 2.813 8.082 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.616 2.471 9.686 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.189 -0.487 8.682 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.868 0.619 10.022 1.00 0.00 H new ATOM 507 N LYS A 34 -6.537 1.066 2.884 1.00 0.00 N ATOM 508 CA LYS A 34 -7.123 2.189 2.107 1.00 0.00 C ATOM 509 C LYS A 34 -8.555 1.840 1.683 1.00 0.00 C ATOM 510 O LYS A 34 -8.770 1.149 0.708 1.00 0.00 O ATOM 511 CB LYS A 34 -6.283 2.457 0.843 1.00 0.00 C ATOM 512 CG LYS A 34 -5.248 3.574 1.092 1.00 0.00 C ATOM 513 CD LYS A 34 -5.230 4.554 -0.095 1.00 0.00 C ATOM 514 CE LYS A 34 -6.343 5.606 0.057 1.00 0.00 C ATOM 515 NZ LYS A 34 -5.757 6.968 -0.088 1.00 0.00 N ATOM 0 H LYS A 34 -7.158 0.271 3.035 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.129 3.078 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.771 1.543 0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.939 2.741 0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.492 4.108 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.258 3.139 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.260 5.048 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.364 4.007 -1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.114 5.447 -0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.823 5.506 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.507 7.681 0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.036 7.116 0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.318 7.059 -1.027 1.00 0.00 H new ATOM 529 N TRP A 35 -9.527 2.332 2.399 1.00 0.00 N ATOM 530 CA TRP A 35 -10.957 2.058 2.036 1.00 0.00 C ATOM 531 C TRP A 35 -11.683 3.383 1.758 1.00 0.00 C ATOM 532 O TRP A 35 -11.173 4.451 2.029 1.00 0.00 O ATOM 533 CB TRP A 35 -11.652 1.326 3.181 1.00 0.00 C ATOM 534 CG TRP A 35 -11.176 1.876 4.484 1.00 0.00 C ATOM 535 CD1 TRP A 35 -10.055 1.478 5.121 1.00 0.00 C ATOM 536 CD2 TRP A 35 -11.778 2.908 5.317 1.00 0.00 C ATOM 537 NE1 TRP A 35 -9.923 2.206 6.289 1.00 0.00 N ATOM 538 CE2 TRP A 35 -10.961 3.101 6.455 1.00 0.00 C ATOM 539 CE3 TRP A 35 -12.940 3.690 5.195 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -11.284 4.036 7.438 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -13.269 4.634 6.184 1.00 0.00 C ATOM 542 CH2 TRP A 35 -12.442 4.806 7.301 1.00 0.00 C ATOM 0 H TRP A 35 -9.398 2.916 3.225 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.985 1.435 1.142 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -12.733 1.442 3.098 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -11.441 0.258 3.126 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.373 0.716 4.775 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -9.152 2.095 6.948 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -13.584 3.565 4.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.644 4.164 8.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.164 5.229 6.082 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -12.699 5.534 8.056 1.00 0.00 H new ATOM 553 N LYS A 36 -12.864 3.307 1.196 1.00 0.00 N ATOM 554 CA LYS A 36 -13.652 4.537 0.863 1.00 0.00 C ATOM 555 C LYS A 36 -13.116 5.117 -0.446 1.00 0.00 C ATOM 556 O LYS A 36 -13.700 6.007 -1.033 1.00 0.00 O ATOM 557 CB LYS A 36 -13.580 5.579 2.010 1.00 0.00 C ATOM 558 CG LYS A 36 -12.817 6.839 1.573 1.00 0.00 C ATOM 559 CD LYS A 36 -12.753 7.839 2.735 1.00 0.00 C ATOM 560 CE LYS A 36 -14.115 8.525 2.909 1.00 0.00 C ATOM 561 NZ LYS A 36 -13.970 9.687 3.831 1.00 0.00 N ATOM 0 H LYS A 36 -13.324 2.430 0.949 1.00 0.00 H new ATOM 0 HA LYS A 36 -14.703 4.275 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.589 5.852 2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -13.089 5.136 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.809 6.573 1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -13.312 7.295 0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.475 7.324 3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.982 8.585 2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.493 8.859 1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.842 7.818 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -14.892 10.153 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -13.628 9.356 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -13.289 10.364 3.432 1.00 0.00 H new ATOM 575 N TYR A 37 -12.013 4.608 -0.912 1.00 0.00 N ATOM 576 CA TYR A 37 -11.435 5.122 -2.187 1.00 0.00 C ATOM 577 C TYR A 37 -12.284 4.633 -3.363 1.00 0.00 C ATOM 578 O TYR A 37 -11.766 4.115 -4.325 1.00 0.00 O ATOM 579 CB TYR A 37 -9.991 4.624 -2.343 1.00 0.00 C ATOM 580 CG TYR A 37 -9.977 3.125 -2.549 1.00 0.00 C ATOM 581 CD1 TYR A 37 -10.136 2.270 -1.455 1.00 0.00 C ATOM 582 CD2 TYR A 37 -9.805 2.591 -3.833 1.00 0.00 C ATOM 583 CE1 TYR A 37 -10.126 0.882 -1.640 1.00 0.00 C ATOM 584 CE2 TYR A 37 -9.796 1.204 -4.019 1.00 0.00 C ATOM 585 CZ TYR A 37 -9.958 0.350 -2.923 1.00 0.00 C ATOM 586 OH TYR A 37 -9.950 -1.018 -3.105 1.00 0.00 O ATOM 0 H TYR A 37 -11.484 3.858 -0.467 1.00 0.00 H new ATOM 0 HA TYR A 37 -11.433 6.212 -2.171 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -9.517 5.120 -3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -9.411 4.883 -1.457 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -10.267 2.681 -0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -9.679 3.250 -4.679 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.248 0.223 -0.793 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.664 0.793 -5.009 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.824 -1.221 -4.056 1.00 0.00 H new ATOM 596 N LEU A 38 -13.585 4.802 -3.276 1.00 0.00 N ATOM 597 CA LEU A 38 -14.521 4.363 -4.363 1.00 0.00 C ATOM 598 C LEU A 38 -15.088 2.982 -4.018 1.00 0.00 C ATOM 599 O LEU A 38 -14.378 2.104 -3.572 1.00 0.00 O ATOM 600 CB LEU A 38 -13.800 4.288 -5.709 1.00 0.00 C ATOM 601 CG LEU A 38 -13.391 5.693 -6.170 1.00 0.00 C ATOM 602 CD1 LEU A 38 -12.382 5.572 -7.317 1.00 0.00 C ATOM 603 CD2 LEU A 38 -14.630 6.474 -6.649 1.00 0.00 C ATOM 0 H LEU A 38 -14.047 5.236 -2.477 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.327 5.093 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.917 3.655 -5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.450 3.828 -6.453 1.00 0.00 H new ATOM 0 HG LEU A 38 -12.938 6.229 -5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.087 6.568 -7.649 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.502 5.030 -6.972 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.838 5.033 -8.147 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.329 7.470 -6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -15.094 5.945 -7.482 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.345 6.560 -5.831 1.00 0.00 H new ATOM 615 N PHE A 39 -16.366 2.792 -4.223 1.00 0.00 N ATOM 616 CA PHE A 39 -16.995 1.473 -3.910 1.00 0.00 C ATOM 617 C PHE A 39 -16.347 0.366 -4.758 1.00 0.00 C ATOM 618 O PHE A 39 -17.023 -0.488 -5.298 1.00 0.00 O ATOM 619 CB PHE A 39 -18.507 1.541 -4.214 1.00 0.00 C ATOM 620 CG PHE A 39 -19.305 1.682 -2.932 1.00 0.00 C ATOM 621 CD1 PHE A 39 -19.147 0.751 -1.897 1.00 0.00 C ATOM 622 CD2 PHE A 39 -20.213 2.740 -2.785 1.00 0.00 C ATOM 623 CE1 PHE A 39 -19.889 0.881 -0.717 1.00 0.00 C ATOM 624 CE2 PHE A 39 -20.956 2.869 -1.606 1.00 0.00 C ATOM 625 CZ PHE A 39 -20.795 1.939 -0.571 1.00 0.00 C ATOM 0 H PHE A 39 -17.004 3.496 -4.595 1.00 0.00 H new ATOM 0 HA PHE A 39 -16.844 1.245 -2.855 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -18.713 2.386 -4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -18.817 0.641 -4.744 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -18.452 -0.068 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -20.339 3.457 -3.583 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -19.763 0.165 0.081 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -21.654 3.686 -1.494 1.00 0.00 H new ATOM 0 HZ PHE A 39 -21.369 2.038 0.339 1.00 0.00 H new ATOM 635 N THR A 40 -15.049 0.359 -4.882 1.00 0.00 N ATOM 636 CA THR A 40 -14.395 -0.706 -5.697 1.00 0.00 C ATOM 637 C THR A 40 -14.407 -2.021 -4.920 1.00 0.00 C ATOM 638 O THR A 40 -14.670 -2.054 -3.734 1.00 0.00 O ATOM 639 CB THR A 40 -12.945 -0.318 -6.005 1.00 0.00 C ATOM 640 OG1 THR A 40 -12.318 0.147 -4.817 1.00 0.00 O ATOM 641 CG2 THR A 40 -12.913 0.782 -7.070 1.00 0.00 C ATOM 0 H THR A 40 -14.416 1.038 -4.459 1.00 0.00 H new ATOM 0 HA THR A 40 -14.943 -0.822 -6.632 1.00 0.00 H new ATOM 0 HB THR A 40 -12.411 -1.191 -6.381 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.348 0.030 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.879 1.052 -7.283 1.00 0.00 H new ATOM 0 HG22 THR A 40 -13.389 0.420 -7.981 1.00 0.00 H new ATOM 0 HG23 THR A 40 -13.449 1.658 -6.704 1.00 0.00 H new ATOM 649 N GLY A 41 -14.124 -3.111 -5.581 1.00 0.00 N ATOM 650 CA GLY A 41 -14.120 -4.426 -4.883 1.00 0.00 C ATOM 651 C GLY A 41 -13.157 -4.371 -3.697 1.00 0.00 C ATOM 652 O GLY A 41 -12.602 -3.336 -3.384 1.00 0.00 O ATOM 0 H GLY A 41 -13.896 -3.146 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.125 -4.670 -4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.820 -5.215 -5.573 1.00 0.00 H new ATOM 656 N GLU A 42 -12.957 -5.478 -3.031 1.00 0.00 N ATOM 657 CA GLU A 42 -12.034 -5.493 -1.859 1.00 0.00 C ATOM 658 C GLU A 42 -11.169 -6.753 -1.908 1.00 0.00 C ATOM 659 O GLU A 42 -11.445 -7.681 -2.642 1.00 0.00 O ATOM 660 CB GLU A 42 -12.855 -5.486 -0.566 1.00 0.00 C ATOM 661 CG GLU A 42 -13.771 -6.723 -0.516 1.00 0.00 C ATOM 662 CD GLU A 42 -15.238 -6.291 -0.593 1.00 0.00 C ATOM 663 OE1 GLU A 42 -15.765 -5.866 0.421 1.00 0.00 O ATOM 664 OE2 GLU A 42 -15.809 -6.394 -1.668 1.00 0.00 O ATOM 0 H GLU A 42 -13.394 -6.374 -3.249 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.393 -4.612 -1.888 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -12.189 -5.481 0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -13.454 -4.577 -0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.537 -7.393 -1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -13.595 -7.279 0.405 1.00 0.00 H new ATOM 671 N CYS A 43 -10.121 -6.792 -1.133 1.00 0.00 N ATOM 672 CA CYS A 43 -9.236 -7.988 -1.128 1.00 0.00 C ATOM 673 C CYS A 43 -8.699 -8.206 0.291 1.00 0.00 C ATOM 674 O CYS A 43 -7.576 -8.663 0.421 1.00 0.00 O ATOM 675 CB CYS A 43 -8.075 -7.757 -2.110 1.00 0.00 C ATOM 676 SG CYS A 43 -7.802 -9.248 -3.105 1.00 0.00 S ATOM 677 OXT CYS A 43 -9.424 -7.909 1.227 1.00 0.00 O ATOM 0 H CYS A 43 -9.839 -6.043 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.792 -8.873 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.300 -6.912 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.168 -7.504 -1.561 1.00 0.00 H new TER 683 CYS A 43