USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 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 25 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 26 ASN : amide:sc= -17.5! C(o=-18!,f=-3.5!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -161:sc= -5.92! (180deg=-0.85) USER MOD Set 2.2: A 36 LYS NZ :NH3+ -131:sc= -6.24! (180deg=-0.303) USER MOD Single : A 1 CYS N :NH3+ -158:sc= 1.04 (180deg=0.477) USER MOD Single : A 3 SER OG : rot 64:sc= 1.71! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.116) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.66! C(o=-4.7!,f=-10!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.57) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 29 SER OG : rot -120:sc= -0.147 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 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.439 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.959 -10.518 -1.291 1.00 0.00 N ATOM 2 CA CYS A 1 3.714 -9.056 -1.200 1.00 0.00 C ATOM 3 C CYS A 1 4.063 -8.570 0.208 1.00 0.00 C ATOM 4 O CYS A 1 4.050 -9.329 1.155 1.00 0.00 O ATOM 5 CB CYS A 1 2.243 -8.770 -1.496 1.00 0.00 C ATOM 6 SG CYS A 1 1.210 -10.106 -0.836 1.00 0.00 S ATOM 0 H1 CYS A 1 4.089 -10.787 -2.287 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.815 -10.761 -0.752 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.145 -11.032 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 1 4.336 -8.533 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.952 -7.819 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.091 -8.678 -2.571 1.00 0.00 H new ATOM 13 N GLY A 2 4.397 -7.313 0.352 1.00 0.00 N ATOM 14 CA GLY A 2 4.767 -6.795 1.699 1.00 0.00 C ATOM 15 C GLY A 2 3.542 -6.756 2.628 1.00 0.00 C ATOM 16 O GLY A 2 3.538 -7.362 3.678 1.00 0.00 O ATOM 0 H GLY A 2 4.429 -6.627 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.540 -7.427 2.136 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.189 -5.794 1.605 1.00 0.00 H new ATOM 20 N SER A 3 2.523 -6.026 2.249 1.00 0.00 N ATOM 21 CA SER A 3 1.277 -5.890 3.093 1.00 0.00 C ATOM 22 C SER A 3 1.455 -4.786 4.141 1.00 0.00 C ATOM 23 O SER A 3 2.347 -3.969 4.052 1.00 0.00 O ATOM 24 CB SER A 3 0.960 -7.202 3.818 1.00 0.00 C ATOM 25 OG SER A 3 -0.260 -7.057 4.535 1.00 0.00 O ATOM 0 H SER A 3 2.494 -5.505 1.373 1.00 0.00 H new ATOM 0 HA SER A 3 0.455 -5.637 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.879 -8.018 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.769 -7.458 4.502 1.00 0.00 H new ATOM 0 HG SER A 3 -0.995 -6.910 3.904 1.00 0.00 H new ATOM 31 N LYS A 4 0.588 -4.753 5.124 1.00 0.00 N ATOM 32 CA LYS A 4 0.672 -3.699 6.180 1.00 0.00 C ATOM 33 C LYS A 4 2.082 -3.664 6.744 1.00 0.00 C ATOM 34 O LYS A 4 2.648 -4.685 7.084 1.00 0.00 O ATOM 35 CB LYS A 4 -0.306 -4.049 7.307 1.00 0.00 C ATOM 36 CG LYS A 4 -0.683 -2.800 8.117 1.00 0.00 C ATOM 37 CD LYS A 4 -1.770 -3.185 9.130 1.00 0.00 C ATOM 38 CE LYS A 4 -2.169 -1.975 9.980 1.00 0.00 C ATOM 39 NZ LYS A 4 -2.963 -2.446 11.153 1.00 0.00 N ATOM 0 H LYS A 4 -0.179 -5.416 5.240 1.00 0.00 H new ATOM 0 HA LYS A 4 0.422 -2.728 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.205 -4.499 6.886 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.144 -4.792 7.966 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.192 -2.405 8.633 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.044 -2.014 7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.644 -3.571 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.407 -3.985 9.775 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.280 -1.442 10.317 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.755 -1.274 9.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.238 -1.630 11.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.817 -2.937 10.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.388 -3.100 11.722 1.00 0.00 H new ATOM 53 N ARG A 5 2.663 -2.506 6.858 1.00 0.00 N ATOM 54 CA ARG A 5 4.037 -2.447 7.412 1.00 0.00 C ATOM 55 C ARG A 5 4.913 -3.409 6.600 1.00 0.00 C ATOM 56 O ARG A 5 5.181 -4.515 7.024 1.00 0.00 O ATOM 57 CB ARG A 5 3.967 -2.906 8.878 1.00 0.00 C ATOM 58 CG ARG A 5 5.062 -2.249 9.714 1.00 0.00 C ATOM 59 CD ARG A 5 4.973 -2.803 11.136 1.00 0.00 C ATOM 60 NE ARG A 5 3.570 -2.656 11.624 1.00 0.00 N ATOM 61 CZ ARG A 5 3.033 -3.580 12.377 1.00 0.00 C ATOM 62 NH1 ARG A 5 3.736 -4.613 12.758 1.00 0.00 N ATOM 63 NH2 ARG A 5 1.788 -3.465 12.751 1.00 0.00 N ATOM 0 H ARG A 5 2.252 -1.610 6.595 1.00 0.00 H new ATOM 0 HA ARG A 5 4.455 -1.442 7.360 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.990 -2.658 9.293 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.069 -3.990 8.928 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.043 -2.456 9.286 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.938 -1.166 9.719 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.270 -3.852 11.151 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.659 -2.268 11.793 1.00 0.00 H new ATOM 0 HE ARG A 5 3.028 -1.831 11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.710 -4.702 12.468 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.311 -5.330 13.345 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.239 -2.657 12.456 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.364 -4.183 13.338 1.00 0.00 H new ATOM 77 N ALA A 6 5.340 -3.015 5.425 1.00 0.00 N ATOM 78 CA ALA A 6 6.161 -3.947 4.601 1.00 0.00 C ATOM 79 C ALA A 6 6.593 -3.280 3.297 1.00 0.00 C ATOM 80 O ALA A 6 5.788 -2.738 2.565 1.00 0.00 O ATOM 81 CB ALA A 6 5.309 -5.167 4.246 1.00 0.00 C ATOM 0 H ALA A 6 5.158 -2.102 5.008 1.00 0.00 H new ATOM 0 HA ALA A 6 7.045 -4.231 5.172 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.897 -5.858 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.989 -5.666 5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.433 -4.847 3.681 1.00 0.00 H new ATOM 87 N TRP A 7 7.864 -3.331 2.996 1.00 0.00 N ATOM 88 CA TRP A 7 8.366 -2.721 1.740 1.00 0.00 C ATOM 89 C TRP A 7 7.565 -3.245 0.538 1.00 0.00 C ATOM 90 O TRP A 7 7.585 -4.417 0.224 1.00 0.00 O ATOM 91 CB TRP A 7 9.850 -3.065 1.569 1.00 0.00 C ATOM 92 CG TRP A 7 10.270 -2.784 0.162 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.472 -1.553 -0.362 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.531 -3.734 -0.907 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.841 -1.688 -1.688 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.891 -3.016 -2.071 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.490 -5.138 -0.977 1.00 0.00 C ATOM 98 CZ2 TRP A 7 11.200 -3.670 -3.267 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.800 -5.798 -2.175 1.00 0.00 C ATOM 100 CH2 TRP A 7 11.155 -5.066 -3.318 1.00 0.00 C ATOM 0 H TRP A 7 8.578 -3.774 3.574 1.00 0.00 H new ATOM 0 HA TRP A 7 8.246 -1.639 1.792 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.452 -2.479 2.263 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.020 -4.115 1.807 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.363 -0.618 0.168 1.00 0.00 H new ATOM 0 HE1 TRP A 7 11.050 -0.905 -2.307 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.218 -5.711 -0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.471 -3.101 -4.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.765 -6.877 -2.218 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.393 -5.581 -4.237 1.00 0.00 H new ATOM 111 N CYS A 8 6.883 -2.369 -0.146 1.00 0.00 N ATOM 112 CA CYS A 8 6.092 -2.774 -1.352 1.00 0.00 C ATOM 113 C CYS A 8 6.807 -2.208 -2.586 1.00 0.00 C ATOM 114 O CYS A 8 7.448 -1.180 -2.519 1.00 0.00 O ATOM 115 CB CYS A 8 4.684 -2.169 -1.264 1.00 0.00 C ATOM 116 SG CYS A 8 4.190 -1.527 -2.884 1.00 0.00 S ATOM 0 H CYS A 8 6.837 -1.375 0.079 1.00 0.00 H new ATOM 0 HA CYS A 8 6.011 -3.859 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.973 -2.925 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.668 -1.368 -0.525 1.00 0.00 H new ATOM 121 N LYS A 9 6.700 -2.848 -3.715 1.00 0.00 N ATOM 122 CA LYS A 9 7.371 -2.308 -4.938 1.00 0.00 C ATOM 123 C LYS A 9 6.389 -1.414 -5.706 1.00 0.00 C ATOM 124 O LYS A 9 6.768 -0.423 -6.303 1.00 0.00 O ATOM 125 CB LYS A 9 7.818 -3.469 -5.827 1.00 0.00 C ATOM 126 CG LYS A 9 8.524 -2.933 -7.075 1.00 0.00 C ATOM 127 CD LYS A 9 8.978 -4.114 -7.941 1.00 0.00 C ATOM 128 CE LYS A 9 10.247 -4.746 -7.350 1.00 0.00 C ATOM 129 NZ LYS A 9 10.047 -6.217 -7.216 1.00 0.00 N ATOM 0 H LYS A 9 6.182 -3.716 -3.848 1.00 0.00 H new ATOM 0 HA LYS A 9 8.242 -1.720 -4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.490 -4.124 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.955 -4.069 -6.117 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.851 -2.289 -7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.382 -2.324 -6.789 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.184 -4.859 -7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.171 -3.775 -8.959 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.103 -4.541 -7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.467 -4.307 -6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.904 -6.649 -6.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.240 -6.402 -6.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.857 -6.628 -8.152 1.00 0.00 H new ATOM 143 N GLU A 10 5.130 -1.758 -5.700 1.00 0.00 N ATOM 144 CA GLU A 10 4.118 -0.942 -6.430 1.00 0.00 C ATOM 145 C GLU A 10 2.733 -1.236 -5.856 1.00 0.00 C ATOM 146 O GLU A 10 2.593 -1.884 -4.840 1.00 0.00 O ATOM 147 CB GLU A 10 4.146 -1.309 -7.919 1.00 0.00 C ATOM 148 CG GLU A 10 4.512 -2.787 -8.066 1.00 0.00 C ATOM 149 CD GLU A 10 3.987 -3.320 -9.401 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.060 -2.592 -10.377 1.00 0.00 O ATOM 151 OE2 GLU A 10 3.507 -4.442 -9.417 1.00 0.00 O ATOM 0 H GLU A 10 4.756 -2.575 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 10 4.345 0.118 -6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.173 -1.116 -8.372 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.871 -0.688 -8.445 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.594 -2.910 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.087 -3.360 -7.242 1.00 0.00 H new ATOM 158 N LYS A 11 1.703 -0.765 -6.495 1.00 0.00 N ATOM 159 CA LYS A 11 0.332 -1.023 -5.977 1.00 0.00 C ATOM 160 C LYS A 11 0.077 -2.531 -5.941 1.00 0.00 C ATOM 161 O LYS A 11 -0.402 -3.073 -4.964 1.00 0.00 O ATOM 162 CB LYS A 11 -0.686 -0.370 -6.920 1.00 0.00 C ATOM 163 CG LYS A 11 -2.107 -0.500 -6.346 1.00 0.00 C ATOM 164 CD LYS A 11 -2.450 0.759 -5.545 1.00 0.00 C ATOM 165 CE LYS A 11 -3.703 0.514 -4.698 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.621 -0.423 -5.408 1.00 0.00 N ATOM 0 H LYS A 11 1.749 -0.214 -7.352 1.00 0.00 H new ATOM 0 HA LYS A 11 0.235 -0.610 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.438 0.682 -7.061 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.638 -0.843 -7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.826 -0.637 -7.154 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.174 -1.380 -5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.613 1.030 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.616 1.597 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.423 0.098 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.212 1.458 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.578 -0.340 -5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.646 -0.185 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.280 -1.399 -5.290 1.00 0.00 H new ATOM 180 N LYS A 12 0.373 -3.204 -7.018 1.00 0.00 N ATOM 181 CA LYS A 12 0.136 -4.673 -7.083 1.00 0.00 C ATOM 182 C LYS A 12 1.107 -5.448 -6.168 1.00 0.00 C ATOM 183 O LYS A 12 0.717 -6.395 -5.511 1.00 0.00 O ATOM 184 CB LYS A 12 0.304 -5.128 -8.536 1.00 0.00 C ATOM 185 CG LYS A 12 -0.534 -6.381 -8.782 1.00 0.00 C ATOM 186 CD LYS A 12 -0.516 -6.716 -10.273 1.00 0.00 C ATOM 187 CE LYS A 12 -1.458 -7.892 -10.535 1.00 0.00 C ATOM 188 NZ LYS A 12 -0.857 -9.140 -9.984 1.00 0.00 N ATOM 0 H LYS A 12 0.772 -2.795 -7.863 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.874 -4.883 -6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.005 -4.333 -9.214 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.354 -5.334 -8.744 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.138 -7.217 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.558 -6.219 -8.446 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.826 -5.849 -10.857 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.496 -6.968 -10.589 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.427 -7.706 -10.071 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.632 -8.001 -11.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.397 -9.963 -10.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.130 -9.220 -10.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.884 -9.109 -8.945 1.00 0.00 H new ATOM 202 N ASP A 13 2.368 -5.080 -6.135 1.00 0.00 N ATOM 203 CA ASP A 13 3.345 -5.835 -5.276 1.00 0.00 C ATOM 204 C ASP A 13 2.849 -5.900 -3.839 1.00 0.00 C ATOM 205 O ASP A 13 3.337 -6.680 -3.046 1.00 0.00 O ATOM 206 CB ASP A 13 4.713 -5.151 -5.278 1.00 0.00 C ATOM 207 CG ASP A 13 5.747 -6.085 -4.642 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.873 -6.060 -3.428 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.391 -6.815 -5.379 1.00 0.00 O ATOM 0 H ASP A 13 2.762 -4.298 -6.659 1.00 0.00 H new ATOM 0 HA ASP A 13 3.435 -6.840 -5.688 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.008 -4.904 -6.298 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.664 -4.213 -4.725 1.00 0.00 H new ATOM 214 N CYS A 14 1.885 -5.099 -3.486 1.00 0.00 N ATOM 215 CA CYS A 14 1.381 -5.146 -2.087 1.00 0.00 C ATOM 216 C CYS A 14 0.265 -6.176 -2.001 1.00 0.00 C ATOM 217 O CYS A 14 -0.485 -6.379 -2.934 1.00 0.00 O ATOM 218 CB CYS A 14 0.856 -3.776 -1.658 1.00 0.00 C ATOM 219 SG CYS A 14 0.325 -3.851 0.057 1.00 0.00 S ATOM 0 H CYS A 14 1.429 -4.421 -4.097 1.00 0.00 H new ATOM 0 HA CYS A 14 2.197 -5.423 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.635 -3.022 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.024 -3.477 -2.295 1.00 0.00 H new ATOM 224 N CYS A 15 0.162 -6.843 -0.890 1.00 0.00 N ATOM 225 CA CYS A 15 -0.877 -7.870 -0.744 1.00 0.00 C ATOM 226 C CYS A 15 -2.242 -7.253 -1.055 1.00 0.00 C ATOM 227 O CYS A 15 -2.567 -6.163 -0.607 1.00 0.00 O ATOM 228 CB CYS A 15 -0.841 -8.391 0.691 1.00 0.00 C ATOM 229 SG CYS A 15 0.628 -9.431 0.978 1.00 0.00 S ATOM 0 H CYS A 15 0.762 -6.713 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.703 -8.695 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.836 -7.551 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.743 -8.968 0.894 1.00 0.00 H new ATOM 234 N CYS A 16 -3.045 -7.935 -1.825 1.00 0.00 N ATOM 235 CA CYS A 16 -4.377 -7.379 -2.158 1.00 0.00 C ATOM 236 C CYS A 16 -5.114 -7.086 -0.858 1.00 0.00 C ATOM 237 O CYS A 16 -5.281 -7.945 -0.017 1.00 0.00 O ATOM 238 CB CYS A 16 -5.172 -8.391 -3.003 1.00 0.00 C ATOM 239 SG CYS A 16 -5.543 -7.697 -4.642 1.00 0.00 S ATOM 0 H CYS A 16 -2.835 -8.846 -2.233 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.267 -6.462 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.599 -9.312 -3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.100 -8.651 -2.493 1.00 0.00 H new ATOM 244 N GLY A 17 -5.538 -5.869 -0.688 1.00 0.00 N ATOM 245 CA GLY A 17 -6.250 -5.488 0.557 1.00 0.00 C ATOM 246 C GLY A 17 -5.477 -4.355 1.238 1.00 0.00 C ATOM 247 O GLY A 17 -5.916 -3.797 2.226 1.00 0.00 O ATOM 0 H GLY A 17 -5.420 -5.115 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.266 -5.168 0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.329 -6.346 1.225 1.00 0.00 H new ATOM 251 N TYR A 18 -4.312 -4.031 0.732 1.00 0.00 N ATOM 252 CA TYR A 18 -3.486 -2.957 1.366 1.00 0.00 C ATOM 253 C TYR A 18 -3.116 -1.879 0.342 1.00 0.00 C ATOM 254 O TYR A 18 -2.981 -2.149 -0.835 1.00 0.00 O ATOM 255 CB TYR A 18 -2.214 -3.613 1.892 1.00 0.00 C ATOM 256 CG TYR A 18 -2.581 -4.563 3.001 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.734 -4.099 4.312 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.797 -5.911 2.706 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.102 -4.991 5.327 1.00 0.00 C ATOM 260 CE2 TYR A 18 -3.161 -6.805 3.719 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.315 -6.345 5.031 1.00 0.00 C ATOM 262 OH TYR A 18 -3.677 -7.221 6.034 1.00 0.00 O ATOM 0 H TYR A 18 -3.897 -4.464 -0.093 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.048 -2.479 2.168 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.706 -4.148 1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.522 -2.855 2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.569 -3.056 4.541 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.683 -6.265 1.692 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.222 -4.635 6.340 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.323 -7.848 3.488 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.786 -8.120 5.659 1.00 0.00 H new ATOM 272 N ASN A 19 -2.932 -0.659 0.787 1.00 0.00 N ATOM 273 CA ASN A 19 -2.544 0.425 -0.164 1.00 0.00 C ATOM 274 C ASN A 19 -1.035 0.585 -0.111 1.00 0.00 C ATOM 275 O ASN A 19 -0.455 0.645 0.952 1.00 0.00 O ATOM 276 CB ASN A 19 -3.200 1.745 0.242 1.00 0.00 C ATOM 277 CG ASN A 19 -2.523 2.306 1.496 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.591 1.714 2.551 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.860 3.428 1.426 1.00 0.00 N ATOM 0 H ASN A 19 -3.033 -0.370 1.760 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.871 0.164 -1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.124 2.464 -0.574 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.262 1.589 0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.402 3.803 2.257 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.800 3.930 0.540 1.00 0.00 H new ATOM 286 N CYS A 20 -0.389 0.655 -1.241 1.00 0.00 N ATOM 287 CA CYS A 20 1.088 0.806 -1.241 1.00 0.00 C ATOM 288 C CYS A 20 1.455 2.283 -1.321 1.00 0.00 C ATOM 289 O CYS A 20 1.043 2.987 -2.221 1.00 0.00 O ATOM 290 CB CYS A 20 1.672 0.088 -2.453 1.00 0.00 C ATOM 291 SG CYS A 20 3.466 0.313 -2.480 1.00 0.00 S ATOM 0 H CYS A 20 -0.822 0.614 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 20 1.490 0.376 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.428 -0.974 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.232 0.481 -3.369 1.00 0.00 H new ATOM 296 N VAL A 21 2.255 2.749 -0.400 1.00 0.00 N ATOM 297 CA VAL A 21 2.685 4.172 -0.432 1.00 0.00 C ATOM 298 C VAL A 21 4.203 4.194 -0.555 1.00 0.00 C ATOM 299 O VAL A 21 4.918 3.768 0.333 1.00 0.00 O ATOM 300 CB VAL A 21 2.228 4.900 0.848 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.170 4.597 2.022 1.00 0.00 C ATOM 302 CG2 VAL A 21 2.199 6.412 0.592 1.00 0.00 C ATOM 0 H VAL A 21 2.629 2.201 0.375 1.00 0.00 H new ATOM 0 HA VAL A 21 2.233 4.689 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 21 1.231 4.546 1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.824 5.123 2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.177 3.524 2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.178 4.928 1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.876 6.928 1.496 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.197 6.753 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.504 6.631 -0.218 1.00 0.00 H new ATOM 312 N TYR A 22 4.698 4.679 -1.657 1.00 0.00 N ATOM 313 CA TYR A 22 6.165 4.733 -1.854 1.00 0.00 C ATOM 314 C TYR A 22 6.674 5.976 -1.122 1.00 0.00 C ATOM 315 O TYR A 22 6.357 7.087 -1.496 1.00 0.00 O ATOM 316 CB TYR A 22 6.444 4.840 -3.360 1.00 0.00 C ATOM 317 CG TYR A 22 7.836 4.359 -3.671 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.941 5.158 -3.363 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.022 3.108 -4.276 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.232 4.708 -3.656 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.313 2.656 -4.567 1.00 0.00 C ATOM 322 CZ TYR A 22 10.418 3.457 -4.258 1.00 0.00 C ATOM 323 OH TYR A 22 11.689 3.010 -4.537 1.00 0.00 O ATOM 0 H TYR A 22 4.143 5.042 -2.432 1.00 0.00 H new ATOM 0 HA TYR A 22 6.665 3.845 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.716 4.248 -3.914 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.328 5.874 -3.685 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.798 6.123 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.168 2.493 -4.517 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.086 5.325 -3.418 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.457 1.691 -5.029 1.00 0.00 H new ATOM 0 HH TYR A 22 11.640 2.124 -4.953 1.00 0.00 H new ATOM 333 N ALA A 23 7.436 5.810 -0.071 1.00 0.00 N ATOM 334 CA ALA A 23 7.918 7.007 0.681 1.00 0.00 C ATOM 335 C ALA A 23 9.179 7.558 0.016 1.00 0.00 C ATOM 336 O ALA A 23 10.289 7.181 0.335 1.00 0.00 O ATOM 337 CB ALA A 23 8.217 6.622 2.137 1.00 0.00 C ATOM 0 H ALA A 23 7.742 4.909 0.295 1.00 0.00 H new ATOM 0 HA ALA A 23 7.144 7.775 0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.568 7.499 2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.309 6.243 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.986 5.850 2.159 1.00 0.00 H new ATOM 343 N TRP A 24 8.999 8.452 -0.909 1.00 0.00 N ATOM 344 CA TRP A 24 10.153 9.061 -1.626 1.00 0.00 C ATOM 345 C TRP A 24 11.240 9.500 -0.639 1.00 0.00 C ATOM 346 O TRP A 24 12.384 9.680 -1.011 1.00 0.00 O ATOM 347 CB TRP A 24 9.656 10.290 -2.407 1.00 0.00 C ATOM 348 CG TRP A 24 8.415 10.833 -1.757 1.00 0.00 C ATOM 349 CD1 TRP A 24 8.158 10.826 -0.425 1.00 0.00 C ATOM 350 CD2 TRP A 24 7.263 11.468 -2.384 1.00 0.00 C ATOM 351 NE1 TRP A 24 6.924 11.400 -0.200 1.00 0.00 N ATOM 352 CE2 TRP A 24 6.333 11.814 -1.373 1.00 0.00 C ATOM 353 CE3 TRP A 24 6.932 11.772 -3.716 1.00 0.00 C ATOM 354 CZ2 TRP A 24 5.125 12.436 -1.669 1.00 0.00 C ATOM 355 CZ3 TRP A 24 5.713 12.402 -4.018 1.00 0.00 C ATOM 356 CH2 TRP A 24 4.810 12.732 -2.997 1.00 0.00 C ATOM 0 H TRP A 24 8.085 8.794 -1.206 1.00 0.00 H new ATOM 0 HA TRP A 24 10.579 8.320 -2.303 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.431 11.056 -2.431 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.447 10.016 -3.441 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.815 10.434 0.337 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.501 11.505 0.722 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.618 11.520 -4.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.435 12.688 -0.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.470 12.634 -5.044 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.874 13.214 -3.237 1.00 0.00 H new ATOM 367 N TYR A 25 10.904 9.719 0.607 1.00 0.00 N ATOM 368 CA TYR A 25 11.942 10.190 1.569 1.00 0.00 C ATOM 369 C TYR A 25 12.847 9.030 2.027 1.00 0.00 C ATOM 370 O TYR A 25 14.053 9.169 2.046 1.00 0.00 O ATOM 371 CB TYR A 25 11.269 10.894 2.761 1.00 0.00 C ATOM 372 CG TYR A 25 10.887 9.912 3.845 1.00 0.00 C ATOM 373 CD1 TYR A 25 9.657 9.248 3.794 1.00 0.00 C ATOM 374 CD2 TYR A 25 11.761 9.686 4.916 1.00 0.00 C ATOM 375 CE1 TYR A 25 9.303 8.353 4.809 1.00 0.00 C ATOM 376 CE2 TYR A 25 11.406 8.795 5.935 1.00 0.00 C ATOM 377 CZ TYR A 25 10.178 8.127 5.881 1.00 0.00 C ATOM 378 OH TYR A 25 9.829 7.245 6.884 1.00 0.00 O ATOM 0 H TYR A 25 9.969 9.594 0.995 1.00 0.00 H new ATOM 0 HA TYR A 25 12.586 10.911 1.066 1.00 0.00 H new ATOM 0 HB2 TYR A 25 11.946 11.644 3.171 1.00 0.00 H new ATOM 0 HB3 TYR A 25 10.379 11.422 2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 25 8.981 9.426 2.971 1.00 0.00 H new ATOM 0 HD2 TYR A 25 12.710 10.200 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.356 7.836 4.767 1.00 0.00 H new ATOM 0 HE2 TYR A 25 12.079 8.623 6.762 1.00 0.00 H new ATOM 0 HH TYR A 25 10.548 7.204 7.549 1.00 0.00 H new ATOM 388 N ASN A 26 12.305 7.884 2.372 1.00 0.00 N ATOM 389 CA ASN A 26 13.194 6.747 2.795 1.00 0.00 C ATOM 390 C ASN A 26 13.301 5.726 1.661 1.00 0.00 C ATOM 391 O ASN A 26 13.844 4.652 1.828 1.00 0.00 O ATOM 392 CB ASN A 26 12.652 6.071 4.058 1.00 0.00 C ATOM 393 CG ASN A 26 11.310 5.396 3.775 1.00 0.00 C ATOM 394 OD1 ASN A 26 10.654 4.923 4.683 1.00 0.00 O ATOM 395 ND2 ASN A 26 10.864 5.335 2.553 1.00 0.00 N ATOM 0 H ASN A 26 11.304 7.686 2.380 1.00 0.00 H new ATOM 0 HA ASN A 26 14.183 7.146 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.368 5.332 4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.533 6.810 4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.966 4.891 2.359 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.412 5.731 1.790 1.00 0.00 H new ATOM 402 N GLN A 27 12.799 6.066 0.506 1.00 0.00 N ATOM 403 CA GLN A 27 12.880 5.142 -0.664 1.00 0.00 C ATOM 404 C GLN A 27 12.227 3.788 -0.350 1.00 0.00 C ATOM 405 O GLN A 27 12.419 2.825 -1.064 1.00 0.00 O ATOM 406 CB GLN A 27 14.350 4.927 -1.023 1.00 0.00 C ATOM 407 CG GLN A 27 14.988 6.272 -1.387 1.00 0.00 C ATOM 408 CD GLN A 27 14.310 6.837 -2.635 1.00 0.00 C ATOM 409 OE1 GLN A 27 14.099 6.130 -3.600 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.962 8.095 -2.658 1.00 0.00 N ATOM 0 H GLN A 27 12.331 6.953 0.320 1.00 0.00 H new ATOM 0 HA GLN A 27 12.344 5.590 -1.501 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.879 4.477 -0.183 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.434 4.234 -1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.886 6.971 -0.557 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.055 6.143 -1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.139 8.688 -1.847 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.513 8.485 -3.487 1.00 0.00 H new ATOM 419 N GLN A 28 11.452 3.703 0.701 1.00 0.00 N ATOM 420 CA GLN A 28 10.787 2.403 1.045 1.00 0.00 C ATOM 421 C GLN A 28 9.265 2.572 1.016 1.00 0.00 C ATOM 422 O GLN A 28 8.735 3.558 1.481 1.00 0.00 O ATOM 423 CB GLN A 28 11.212 1.966 2.448 1.00 0.00 C ATOM 424 CG GLN A 28 12.683 1.550 2.442 1.00 0.00 C ATOM 425 CD GLN A 28 13.099 1.144 3.857 1.00 0.00 C ATOM 426 OE1 GLN A 28 12.372 0.452 4.540 1.00 0.00 O ATOM 427 NE2 GLN A 28 14.254 1.536 4.323 1.00 0.00 N ATOM 0 H GLN A 28 11.249 4.474 1.337 1.00 0.00 H new ATOM 0 HA GLN A 28 11.084 1.649 0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.059 2.782 3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.592 1.135 2.783 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.835 0.719 1.753 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.304 2.373 2.090 1.00 0.00 H new ATOM 0 HE21 GLN A 28 14.865 2.117 3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.546 1.261 5.261 1.00 0.00 H new ATOM 436 N SER A 29 8.553 1.611 0.482 1.00 0.00 N ATOM 437 CA SER A 29 7.062 1.721 0.437 1.00 0.00 C ATOM 438 C SER A 29 6.456 0.975 1.627 1.00 0.00 C ATOM 439 O SER A 29 6.798 -0.155 1.894 1.00 0.00 O ATOM 440 CB SER A 29 6.537 1.118 -0.866 1.00 0.00 C ATOM 441 OG SER A 29 7.349 1.558 -1.947 1.00 0.00 O ATOM 0 H SER A 29 8.938 0.758 0.077 1.00 0.00 H new ATOM 0 HA SER A 29 6.779 2.772 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.548 0.030 -0.807 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.502 1.418 -1.028 1.00 0.00 H new ATOM 0 HG SER A 29 6.799 2.056 -2.587 1.00 0.00 H new ATOM 447 N SER A 30 5.554 1.603 2.341 1.00 0.00 N ATOM 448 CA SER A 30 4.925 0.945 3.512 1.00 0.00 C ATOM 449 C SER A 30 3.422 0.793 3.280 1.00 0.00 C ATOM 450 O SER A 30 2.671 1.742 3.382 1.00 0.00 O ATOM 451 CB SER A 30 5.159 1.796 4.760 1.00 0.00 C ATOM 452 OG SER A 30 4.643 1.117 5.897 1.00 0.00 O ATOM 0 H SER A 30 5.228 2.552 2.155 1.00 0.00 H new ATOM 0 HA SER A 30 5.370 -0.041 3.649 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.224 1.987 4.889 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.673 2.765 4.649 1.00 0.00 H new ATOM 0 HG SER A 30 4.793 1.660 6.699 1.00 0.00 H new ATOM 458 N CYS A 31 2.967 -0.389 2.971 1.00 0.00 N ATOM 459 CA CYS A 31 1.511 -0.568 2.738 1.00 0.00 C ATOM 460 C CYS A 31 0.738 -0.297 4.025 1.00 0.00 C ATOM 461 O CYS A 31 1.257 -0.438 5.113 1.00 0.00 O ATOM 462 CB CYS A 31 1.224 -1.994 2.259 1.00 0.00 C ATOM 463 SG CYS A 31 0.396 -1.925 0.652 1.00 0.00 S ATOM 0 H CYS A 31 3.535 -1.230 2.871 1.00 0.00 H new ATOM 0 HA CYS A 31 1.192 0.138 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.153 -2.558 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.597 -2.514 2.983 1.00 0.00 H new ATOM 468 N GLU A 32 -0.502 0.101 3.909 1.00 0.00 N ATOM 469 CA GLU A 32 -1.304 0.387 5.129 1.00 0.00 C ATOM 470 C GLU A 32 -2.759 -0.032 4.914 1.00 0.00 C ATOM 471 O GLU A 32 -3.343 0.203 3.869 1.00 0.00 O ATOM 472 CB GLU A 32 -1.254 1.881 5.430 1.00 0.00 C ATOM 473 CG GLU A 32 0.168 2.281 5.828 1.00 0.00 C ATOM 474 CD GLU A 32 0.199 3.774 6.155 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.856 4.382 6.146 1.00 0.00 O ATOM 476 OE2 GLU A 32 1.278 4.283 6.414 1.00 0.00 O ATOM 0 H GLU A 32 -0.990 0.239 3.024 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.888 -0.176 5.965 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.570 2.449 4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.949 2.123 6.235 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.493 1.701 6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.861 2.060 5.016 1.00 0.00 H new ATOM 483 N ARG A 33 -3.340 -0.651 5.903 1.00 0.00 N ATOM 484 CA ARG A 33 -4.761 -1.074 5.805 1.00 0.00 C ATOM 485 C ARG A 33 -5.674 0.164 5.912 1.00 0.00 C ATOM 486 O ARG A 33 -6.160 0.486 6.972 1.00 0.00 O ATOM 487 CB ARG A 33 -5.052 -2.090 6.933 1.00 0.00 C ATOM 488 CG ARG A 33 -6.523 -2.023 7.400 1.00 0.00 C ATOM 489 CD ARG A 33 -6.634 -1.212 8.705 1.00 0.00 C ATOM 490 NE ARG A 33 -6.645 -2.128 9.878 1.00 0.00 N ATOM 491 CZ ARG A 33 -6.937 -1.655 11.059 1.00 0.00 C ATOM 492 NH1 ARG A 33 -7.279 -0.402 11.179 1.00 0.00 N ATOM 493 NH2 ARG A 33 -6.904 -2.434 12.108 1.00 0.00 N ATOM 0 H ARG A 33 -2.884 -0.884 6.785 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.956 -1.552 4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.828 -3.097 6.582 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.393 -1.893 7.779 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.137 -1.564 6.625 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.908 -3.031 7.556 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.797 -0.518 8.783 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.544 -0.613 8.693 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.426 -3.117 9.760 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.316 0.198 10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.509 -0.022 12.097 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.649 -3.416 12.006 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.133 -2.060 13.029 1.00 0.00 H new ATOM 507 N LYS A 34 -5.937 0.857 4.836 1.00 0.00 N ATOM 508 CA LYS A 34 -6.845 2.033 4.924 1.00 0.00 C ATOM 509 C LYS A 34 -7.933 1.901 3.859 1.00 0.00 C ATOM 510 O LYS A 34 -9.011 2.448 3.977 1.00 0.00 O ATOM 511 CB LYS A 34 -6.084 3.348 4.722 1.00 0.00 C ATOM 512 CG LYS A 34 -4.640 3.203 5.189 1.00 0.00 C ATOM 513 CD LYS A 34 -3.869 4.479 4.844 1.00 0.00 C ATOM 514 CE LYS A 34 -4.253 5.607 5.810 1.00 0.00 C ATOM 515 NZ LYS A 34 -3.292 6.739 5.662 1.00 0.00 N ATOM 0 H LYS A 34 -5.564 0.660 3.907 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.288 2.054 5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.106 3.630 3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.574 4.148 5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.609 3.025 6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.175 2.342 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.797 4.291 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.087 4.778 3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.267 5.948 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.244 5.240 6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.553 7.504 6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.330 6.409 5.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.322 7.095 4.685 1.00 0.00 H new ATOM 529 N TRP A 35 -7.645 1.167 2.824 1.00 0.00 N ATOM 530 CA TRP A 35 -8.629 0.955 1.723 1.00 0.00 C ATOM 531 C TRP A 35 -8.883 -0.541 1.585 1.00 0.00 C ATOM 532 O TRP A 35 -8.471 -1.327 2.418 1.00 0.00 O ATOM 533 CB TRP A 35 -8.052 1.479 0.403 1.00 0.00 C ATOM 534 CG TRP A 35 -7.409 2.810 0.631 1.00 0.00 C ATOM 535 CD1 TRP A 35 -6.289 3.012 1.361 1.00 0.00 C ATOM 536 CD2 TRP A 35 -7.818 4.118 0.139 1.00 0.00 C ATOM 537 NE1 TRP A 35 -5.995 4.364 1.365 1.00 0.00 N ATOM 538 CE2 TRP A 35 -6.908 5.088 0.623 1.00 0.00 C ATOM 539 CE3 TRP A 35 -8.885 4.554 -0.666 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -7.052 6.444 0.318 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -9.033 5.918 -0.975 1.00 0.00 C ATOM 542 CH2 TRP A 35 -8.119 6.860 -0.483 1.00 0.00 C ATOM 0 H TRP A 35 -6.751 0.694 2.690 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.554 1.485 1.950 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.321 0.773 0.008 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -8.843 1.569 -0.342 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -5.717 2.243 1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -5.201 4.776 1.856 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -9.596 3.837 -1.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.344 7.165 0.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -9.856 6.242 -1.595 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.239 7.906 -0.723 1.00 0.00 H new ATOM 553 N LYS A 36 -9.522 -0.940 0.519 1.00 0.00 N ATOM 554 CA LYS A 36 -9.777 -2.390 0.290 1.00 0.00 C ATOM 555 C LYS A 36 -10.058 -3.091 1.625 1.00 0.00 C ATOM 556 O LYS A 36 -9.834 -4.278 1.760 1.00 0.00 O ATOM 557 CB LYS A 36 -8.507 -3.002 -0.309 1.00 0.00 C ATOM 558 CG LYS A 36 -7.870 -2.045 -1.333 1.00 0.00 C ATOM 559 CD LYS A 36 -6.343 -2.088 -1.180 1.00 0.00 C ATOM 560 CE LYS A 36 -5.687 -1.092 -2.141 1.00 0.00 C ATOM 561 NZ LYS A 36 -5.425 -1.779 -3.434 1.00 0.00 N ATOM 0 H LYS A 36 -9.880 -0.320 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.633 -2.512 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.793 -3.220 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.747 -3.950 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.155 -2.334 -2.345 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.235 -1.030 -1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.066 -1.850 -0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.978 -3.095 -1.383 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.338 -0.231 -2.295 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.756 -0.716 -1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.443 -1.602 -3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.573 -2.802 -3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.075 -1.414 -4.159 1.00 0.00 H new ATOM 575 N TYR A 37 -10.510 -2.375 2.622 1.00 0.00 N ATOM 576 CA TYR A 37 -10.754 -3.033 3.937 1.00 0.00 C ATOM 577 C TYR A 37 -12.234 -3.325 4.138 1.00 0.00 C ATOM 578 O TYR A 37 -12.592 -4.238 4.851 1.00 0.00 O ATOM 579 CB TYR A 37 -10.243 -2.136 5.068 1.00 0.00 C ATOM 580 CG TYR A 37 -9.945 -2.998 6.272 1.00 0.00 C ATOM 581 CD1 TYR A 37 -8.945 -3.975 6.192 1.00 0.00 C ATOM 582 CD2 TYR A 37 -10.673 -2.838 7.459 1.00 0.00 C ATOM 583 CE1 TYR A 37 -8.674 -4.794 7.293 1.00 0.00 C ATOM 584 CE2 TYR A 37 -10.397 -3.654 8.563 1.00 0.00 C ATOM 585 CZ TYR A 37 -9.399 -4.632 8.480 1.00 0.00 C ATOM 586 OH TYR A 37 -9.133 -5.439 9.566 1.00 0.00 O ATOM 0 H TYR A 37 -10.718 -1.377 2.583 1.00 0.00 H new ATOM 0 HA TYR A 37 -10.215 -3.980 3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -9.345 -1.604 4.752 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -10.989 -1.382 5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.382 -4.096 5.278 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -11.446 -2.086 7.522 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -7.906 -5.551 7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.955 -3.529 9.479 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.724 -5.194 10.308 1.00 0.00 H new ATOM 596 N LEU A 38 -13.079 -2.553 3.519 1.00 0.00 N ATOM 597 CA LEU A 38 -14.565 -2.740 3.654 1.00 0.00 C ATOM 598 C LEU A 38 -14.879 -3.914 4.592 1.00 0.00 C ATOM 599 O LEU A 38 -14.514 -3.910 5.753 1.00 0.00 O ATOM 600 CB LEU A 38 -15.149 -2.998 2.258 1.00 0.00 C ATOM 601 CG LEU A 38 -16.703 -2.847 2.214 1.00 0.00 C ATOM 602 CD1 LEU A 38 -17.291 -2.360 3.552 1.00 0.00 C ATOM 603 CD2 LEU A 38 -17.111 -1.853 1.105 1.00 0.00 C ATOM 0 H LEU A 38 -12.805 -1.782 2.910 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.012 -1.844 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.701 -2.303 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.877 -4.003 1.936 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.104 -3.839 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.374 -2.273 3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.047 -3.075 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.868 -1.387 3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -18.197 -1.756 1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.664 -0.880 1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.761 -2.220 0.140 1.00 0.00 H new ATOM 615 N PHE A 39 -15.555 -4.920 4.111 1.00 0.00 N ATOM 616 CA PHE A 39 -15.876 -6.079 4.989 1.00 0.00 C ATOM 617 C PHE A 39 -14.588 -6.718 5.490 1.00 0.00 C ATOM 618 O PHE A 39 -14.450 -7.064 6.647 1.00 0.00 O ATOM 619 CB PHE A 39 -16.708 -7.104 4.216 1.00 0.00 C ATOM 620 CG PHE A 39 -16.885 -8.361 5.041 1.00 0.00 C ATOM 621 CD1 PHE A 39 -17.031 -8.288 6.437 1.00 0.00 C ATOM 622 CD2 PHE A 39 -16.910 -9.605 4.403 1.00 0.00 C ATOM 623 CE1 PHE A 39 -17.195 -9.458 7.185 1.00 0.00 C ATOM 624 CE2 PHE A 39 -17.076 -10.775 5.153 1.00 0.00 C ATOM 625 CZ PHE A 39 -17.220 -10.702 6.543 1.00 0.00 C ATOM 0 H PHE A 39 -15.897 -4.990 3.153 1.00 0.00 H new ATOM 0 HA PHE A 39 -16.454 -5.731 5.845 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -17.682 -6.681 3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -16.217 -7.345 3.273 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -17.017 -7.328 6.932 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -16.801 -9.663 3.330 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -17.302 -9.402 8.258 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -17.093 -11.735 4.659 1.00 0.00 H new ATOM 0 HZ PHE A 39 -17.350 -11.605 7.121 1.00 0.00 H new ATOM 635 N THR A 40 -13.656 -6.885 4.611 1.00 0.00 N ATOM 636 CA THR A 40 -12.359 -7.518 4.983 1.00 0.00 C ATOM 637 C THR A 40 -11.261 -7.037 4.042 1.00 0.00 C ATOM 638 O THR A 40 -10.689 -5.986 4.230 1.00 0.00 O ATOM 639 CB THR A 40 -12.485 -9.047 4.887 1.00 0.00 C ATOM 640 OG1 THR A 40 -11.185 -9.618 4.883 1.00 0.00 O ATOM 641 CG2 THR A 40 -13.227 -9.453 3.603 1.00 0.00 C ATOM 0 H THR A 40 -13.731 -6.608 3.632 1.00 0.00 H new ATOM 0 HA THR A 40 -12.104 -7.238 6.005 1.00 0.00 H new ATOM 0 HB THR A 40 -13.054 -9.410 5.743 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.256 -10.594 4.824 1.00 0.00 H new ATOM 0 HG21 THR A 40 -13.305 -10.539 3.556 1.00 0.00 H new ATOM 0 HG22 THR A 40 -14.226 -9.018 3.607 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.677 -9.090 2.735 1.00 0.00 H new ATOM 649 N GLY A 41 -10.954 -7.808 3.045 1.00 0.00 N ATOM 650 CA GLY A 41 -9.880 -7.411 2.085 1.00 0.00 C ATOM 651 C GLY A 41 -10.498 -6.979 0.752 1.00 0.00 C ATOM 652 O GLY A 41 -10.903 -5.845 0.583 1.00 0.00 O ATOM 0 H GLY A 41 -11.400 -8.704 2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.291 -6.594 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.198 -8.246 1.925 1.00 0.00 H new ATOM 656 N GLU A 42 -10.570 -7.870 -0.199 1.00 0.00 N ATOM 657 CA GLU A 42 -11.152 -7.500 -1.521 1.00 0.00 C ATOM 658 C GLU A 42 -10.260 -6.428 -2.170 1.00 0.00 C ATOM 659 O GLU A 42 -10.225 -5.295 -1.748 1.00 0.00 O ATOM 660 CB GLU A 42 -12.604 -6.990 -1.313 1.00 0.00 C ATOM 661 CG GLU A 42 -12.866 -5.688 -2.090 1.00 0.00 C ATOM 662 CD GLU A 42 -12.962 -5.986 -3.589 1.00 0.00 C ATOM 663 OE1 GLU A 42 -13.388 -7.078 -3.934 1.00 0.00 O ATOM 664 OE2 GLU A 42 -12.603 -5.117 -4.367 1.00 0.00 O ATOM 0 H GLU A 42 -10.252 -8.836 -0.118 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.191 -8.363 -2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -13.309 -7.756 -1.637 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.782 -6.822 -0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.790 -5.226 -1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.063 -4.975 -1.903 1.00 0.00 H new ATOM 671 N CYS A 43 -9.522 -6.784 -3.187 1.00 0.00 N ATOM 672 CA CYS A 43 -8.631 -5.779 -3.844 1.00 0.00 C ATOM 673 C CYS A 43 -8.438 -6.148 -5.320 1.00 0.00 C ATOM 674 O CYS A 43 -8.291 -7.326 -5.602 1.00 0.00 O ATOM 675 CB CYS A 43 -7.279 -5.750 -3.114 1.00 0.00 C ATOM 676 SG CYS A 43 -5.908 -5.739 -4.298 1.00 0.00 S ATOM 677 OXT CYS A 43 -8.449 -5.246 -6.143 1.00 0.00 O ATOM 0 H CYS A 43 -9.496 -7.720 -3.591 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.085 -4.789 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -7.223 -4.867 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.195 -6.619 -2.461 1.00 0.00 H new TER 683 CYS A 43