USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 LYS NZ :NH3+ -142:sc= -1.41 (180deg=-1.21) USER MOD Set 1.2: A 30 GLN : amide:sc= -1.42 K(o=-2.8,f=-4.6) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -5.77! C(o=-5.8!,f=-9!) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0704 (180deg=-0.244) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= -0.103 (180deg=-0.53) USER MOD Single : A 12 CYS SG : rot 33:sc= 0.23 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0871 X(o=-0.087,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.002 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -45:sc= 1.6 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0983 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 53:sc= 0.827 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 27:sc= 0.228 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.908 -9.398 -12.472 1.00 0.00 N ATOM 2 CA GLY A 1 -11.148 -10.747 -12.951 1.00 0.00 C ATOM 3 C GLY A 1 -12.614 -11.127 -12.903 1.00 0.00 C ATOM 4 O GLY A 1 -13.189 -11.538 -13.911 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.891 -9.187 -12.525 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.434 -8.722 -13.062 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.227 -9.318 -11.485 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.786 -10.835 -13.975 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.574 -11.451 -12.349 1.00 0.00 H new ATOM 8 N SER A 2 -13.221 -10.990 -11.728 1.00 0.00 N ATOM 9 CA SER A 2 -14.629 -11.327 -11.552 1.00 0.00 C ATOM 10 C SER A 2 -14.895 -12.775 -11.951 1.00 0.00 C ATOM 11 O SER A 2 -15.900 -13.079 -12.592 1.00 0.00 O ATOM 12 CB SER A 2 -15.508 -10.388 -12.380 1.00 0.00 C ATOM 13 OG SER A 2 -15.288 -9.035 -12.022 1.00 0.00 O ATOM 0 H SER A 2 -12.760 -10.648 -10.885 1.00 0.00 H new ATOM 0 HA SER A 2 -14.876 -11.208 -10.497 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.295 -10.526 -13.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.558 -10.641 -12.230 1.00 0.00 H new ATOM 0 HG SER A 2 -15.860 -8.455 -12.567 1.00 0.00 H new ATOM 19 N SER A 3 -13.985 -13.665 -11.566 1.00 0.00 N ATOM 20 CA SER A 3 -14.118 -15.081 -11.886 1.00 0.00 C ATOM 21 C SER A 3 -15.259 -15.713 -11.094 1.00 0.00 C ATOM 22 O SER A 3 -16.213 -16.237 -11.668 1.00 0.00 O ATOM 23 CB SER A 3 -12.810 -15.818 -11.592 1.00 0.00 C ATOM 24 OG SER A 3 -11.871 -15.625 -12.635 1.00 0.00 O ATOM 0 H SER A 3 -13.148 -13.430 -11.032 1.00 0.00 H new ATOM 0 HA SER A 3 -14.345 -15.167 -12.949 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.391 -15.461 -10.651 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.008 -16.883 -11.469 1.00 0.00 H new ATOM 0 HG SER A 3 -11.043 -16.104 -12.423 1.00 0.00 H new ATOM 30 N GLY A 4 -15.154 -15.658 -9.770 1.00 0.00 N ATOM 31 CA GLY A 4 -16.182 -16.227 -8.919 1.00 0.00 C ATOM 32 C GLY A 4 -15.911 -15.996 -7.446 1.00 0.00 C ATOM 33 O GLY A 4 -14.756 -15.923 -7.025 1.00 0.00 O ATOM 0 H GLY A 4 -14.374 -15.229 -9.271 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.147 -15.792 -9.180 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.254 -17.298 -9.108 1.00 0.00 H new ATOM 37 N SER A 5 -16.976 -15.878 -6.661 1.00 0.00 N ATOM 38 CA SER A 5 -16.847 -15.647 -5.227 1.00 0.00 C ATOM 39 C SER A 5 -16.531 -16.948 -4.494 1.00 0.00 C ATOM 40 O SER A 5 -16.527 -18.024 -5.090 1.00 0.00 O ATOM 41 CB SER A 5 -18.133 -15.034 -4.670 1.00 0.00 C ATOM 42 OG SER A 5 -18.425 -13.800 -5.302 1.00 0.00 O ATOM 0 H SER A 5 -17.938 -15.938 -6.993 1.00 0.00 H new ATOM 0 HA SER A 5 -16.023 -14.951 -5.068 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.962 -15.726 -4.816 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.031 -14.881 -3.596 1.00 0.00 H new ATOM 0 HG SER A 5 -19.252 -13.429 -4.930 1.00 0.00 H new ATOM 48 N SER A 6 -16.267 -16.839 -3.196 1.00 0.00 N ATOM 49 CA SER A 6 -15.946 -18.004 -2.381 1.00 0.00 C ATOM 50 C SER A 6 -14.841 -18.833 -3.029 1.00 0.00 C ATOM 51 O SER A 6 -14.934 -20.057 -3.109 1.00 0.00 O ATOM 52 CB SER A 6 -17.192 -18.867 -2.174 1.00 0.00 C ATOM 53 OG SER A 6 -18.194 -18.155 -1.468 1.00 0.00 O ATOM 0 H SER A 6 -16.269 -15.955 -2.686 1.00 0.00 H new ATOM 0 HA SER A 6 -15.591 -17.652 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.581 -19.187 -3.141 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.926 -19.769 -1.623 1.00 0.00 H new ATOM 0 HG SER A 6 -18.981 -18.728 -1.350 1.00 0.00 H new ATOM 59 N GLY A 7 -13.795 -18.155 -3.492 1.00 0.00 N ATOM 60 CA GLY A 7 -12.688 -18.844 -4.129 1.00 0.00 C ATOM 61 C GLY A 7 -11.418 -18.016 -4.136 1.00 0.00 C ATOM 62 O GLY A 7 -11.079 -17.380 -3.138 1.00 0.00 O ATOM 0 H GLY A 7 -13.695 -17.141 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.502 -19.784 -3.610 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.961 -19.094 -5.154 1.00 0.00 H new ATOM 66 N GLN A 8 -10.713 -18.027 -5.262 1.00 0.00 N ATOM 67 CA GLN A 8 -9.471 -17.273 -5.393 1.00 0.00 C ATOM 68 C GLN A 8 -9.752 -15.827 -5.788 1.00 0.00 C ATOM 69 O GLN A 8 -9.064 -15.259 -6.638 1.00 0.00 O ATOM 70 CB GLN A 8 -8.558 -17.929 -6.430 1.00 0.00 C ATOM 71 CG GLN A 8 -9.233 -18.168 -7.771 1.00 0.00 C ATOM 72 CD GLN A 8 -10.076 -16.990 -8.218 1.00 0.00 C ATOM 73 OE1 GLN A 8 -11.208 -16.815 -7.765 1.00 0.00 O ATOM 74 NE2 GLN A 8 -9.528 -16.174 -9.110 1.00 0.00 N ATOM 0 H GLN A 8 -10.980 -18.549 -6.097 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.970 -17.276 -4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.682 -17.298 -6.581 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.202 -18.881 -6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.473 -18.373 -8.525 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.862 -19.055 -7.704 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.587 -16.357 -9.458 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -10.048 -15.364 -9.447 1.00 0.00 H new ATOM 83 N LYS A 9 -10.766 -15.235 -5.167 1.00 0.00 N ATOM 84 CA LYS A 9 -11.138 -13.854 -5.452 1.00 0.00 C ATOM 85 C LYS A 9 -10.635 -12.918 -4.358 1.00 0.00 C ATOM 86 O LYS A 9 -10.772 -13.208 -3.170 1.00 0.00 O ATOM 87 CB LYS A 9 -12.658 -13.731 -5.585 1.00 0.00 C ATOM 88 CG LYS A 9 -13.137 -12.304 -5.787 1.00 0.00 C ATOM 89 CD LYS A 9 -13.019 -11.876 -7.240 1.00 0.00 C ATOM 90 CE LYS A 9 -14.054 -10.820 -7.596 1.00 0.00 C ATOM 91 NZ LYS A 9 -15.376 -11.425 -7.918 1.00 0.00 N ATOM 0 H LYS A 9 -11.346 -15.690 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.672 -13.565 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.991 -14.340 -6.426 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.127 -14.140 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.175 -12.219 -5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.552 -11.631 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.019 -11.484 -7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.146 -12.744 -7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.166 -10.126 -6.763 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.702 -10.240 -8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.997 -10.701 -8.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.246 -12.201 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.809 -11.796 -7.048 1.00 0.00 H new ATOM 105 N GLU A 10 -10.054 -11.795 -4.768 1.00 0.00 N ATOM 106 CA GLU A 10 -9.532 -10.817 -3.821 1.00 0.00 C ATOM 107 C GLU A 10 -9.252 -9.485 -4.513 1.00 0.00 C ATOM 108 O GLU A 10 -8.773 -9.450 -5.646 1.00 0.00 O ATOM 109 CB GLU A 10 -8.254 -11.342 -3.164 1.00 0.00 C ATOM 110 CG GLU A 10 -8.027 -10.807 -1.760 1.00 0.00 C ATOM 111 CD GLU A 10 -9.158 -11.156 -0.813 1.00 0.00 C ATOM 112 OE1 GLU A 10 -9.406 -12.362 -0.605 1.00 0.00 O ATOM 113 OE2 GLU A 10 -9.796 -10.224 -0.280 1.00 0.00 O ATOM 0 H GLU A 10 -9.933 -11.540 -5.748 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.287 -10.655 -3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.296 -12.431 -3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.400 -11.077 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.093 -11.210 -1.368 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.914 -9.724 -1.802 1.00 0.00 H new ATOM 120 N LYS A 11 -9.554 -8.391 -3.822 1.00 0.00 N ATOM 121 CA LYS A 11 -9.335 -7.057 -4.367 1.00 0.00 C ATOM 122 C LYS A 11 -7.864 -6.667 -4.276 1.00 0.00 C ATOM 123 O LYS A 11 -7.235 -6.820 -3.228 1.00 0.00 O ATOM 124 CB LYS A 11 -10.193 -6.032 -3.621 1.00 0.00 C ATOM 125 CG LYS A 11 -11.686 -6.251 -3.789 1.00 0.00 C ATOM 126 CD LYS A 11 -12.460 -4.951 -3.644 1.00 0.00 C ATOM 127 CE LYS A 11 -12.360 -4.100 -4.901 1.00 0.00 C ATOM 128 NZ LYS A 11 -12.975 -4.773 -6.078 1.00 0.00 N ATOM 0 H LYS A 11 -9.951 -8.402 -2.883 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.625 -7.069 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.946 -6.068 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.939 -5.032 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.883 -6.685 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.035 -6.968 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.507 -5.171 -3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.075 -4.390 -2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.853 -3.143 -4.731 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.312 -3.886 -5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.210 -4.063 -6.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.303 -5.461 -6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.842 -5.266 -5.782 1.00 0.00 H new ATOM 142 N CYS A 12 -7.321 -6.162 -5.379 1.00 0.00 N ATOM 143 CA CYS A 12 -5.923 -5.749 -5.423 1.00 0.00 C ATOM 144 C CYS A 12 -5.805 -4.228 -5.428 1.00 0.00 C ATOM 145 O CYS A 12 -6.610 -3.535 -6.051 1.00 0.00 O ATOM 146 CB CYS A 12 -5.237 -6.330 -6.659 1.00 0.00 C ATOM 147 SG CYS A 12 -3.448 -6.066 -6.704 1.00 0.00 S ATOM 0 H CYS A 12 -7.828 -6.029 -6.254 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.429 -6.130 -4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.437 -7.401 -6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.681 -5.887 -7.550 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.977 -6.081 -5.493 1.00 0.00 H new ATOM 153 N PHE A 13 -4.797 -3.715 -4.730 1.00 0.00 N ATOM 154 CA PHE A 13 -4.575 -2.276 -4.652 1.00 0.00 C ATOM 155 C PHE A 13 -3.256 -1.893 -5.315 1.00 0.00 C ATOM 156 O PHE A 13 -2.186 -2.337 -4.898 1.00 0.00 O ATOM 157 CB PHE A 13 -4.579 -1.816 -3.193 1.00 0.00 C ATOM 158 CG PHE A 13 -5.768 -2.302 -2.414 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.786 -3.578 -1.876 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.867 -1.481 -2.220 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.879 -4.028 -1.160 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.963 -1.925 -1.504 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.968 -3.200 -0.972 1.00 0.00 C ATOM 0 H PHE A 13 -4.121 -4.275 -4.210 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.386 -1.779 -5.184 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.668 -2.167 -2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.556 -0.727 -3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.936 -4.229 -2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.867 -0.483 -2.633 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.881 -5.026 -0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.814 -1.276 -1.361 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.822 -3.548 -0.410 1.00 0.00 H new ATOM 173 N LYS A 14 -3.339 -1.065 -6.351 1.00 0.00 N ATOM 174 CA LYS A 14 -2.153 -0.620 -7.073 1.00 0.00 C ATOM 175 C LYS A 14 -1.754 0.790 -6.647 1.00 0.00 C ATOM 176 O LYS A 14 -2.600 1.593 -6.253 1.00 0.00 O ATOM 177 CB LYS A 14 -2.406 -0.656 -8.582 1.00 0.00 C ATOM 178 CG LYS A 14 -1.154 -0.439 -9.414 1.00 0.00 C ATOM 179 CD LYS A 14 -1.481 -0.315 -10.892 1.00 0.00 C ATOM 180 CE LYS A 14 -0.300 -0.722 -11.761 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.666 -0.776 -13.203 1.00 0.00 N ATOM 0 H LYS A 14 -4.216 -0.688 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.335 -1.299 -6.832 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.845 -1.618 -8.845 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.139 0.109 -8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.644 0.463 -9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.466 -1.270 -9.261 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.341 -0.941 -11.129 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.763 0.713 -11.118 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.516 -0.014 -11.620 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.066 -1.698 -11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.165 -1.057 -13.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.428 -1.470 -13.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.991 0.162 -13.514 1.00 0.00 H new ATOM 195 N CYS A 15 -0.461 1.084 -6.731 1.00 0.00 N ATOM 196 CA CYS A 15 0.050 2.397 -6.356 1.00 0.00 C ATOM 197 C CYS A 15 -0.104 3.390 -7.505 1.00 0.00 C ATOM 198 O CYS A 15 -0.538 3.028 -8.597 1.00 0.00 O ATOM 199 CB CYS A 15 1.521 2.297 -5.949 1.00 0.00 C ATOM 200 SG CYS A 15 2.051 3.569 -4.757 1.00 0.00 S ATOM 0 H CYS A 15 0.252 0.431 -7.055 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.532 2.757 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.701 1.312 -5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.140 2.372 -6.843 1.00 0.00 H new ATOM 205 N ASN A 16 0.254 4.643 -7.248 1.00 0.00 N ATOM 206 CA ASN A 16 0.155 5.689 -8.260 1.00 0.00 C ATOM 207 C ASN A 16 1.538 6.092 -8.763 1.00 0.00 C ATOM 208 O ASN A 16 1.835 5.985 -9.953 1.00 0.00 O ATOM 209 CB ASN A 16 -0.569 6.911 -7.692 1.00 0.00 C ATOM 210 CG ASN A 16 -0.852 7.959 -8.750 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.454 9.116 -8.616 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.544 7.558 -9.811 1.00 0.00 N ATOM 0 H ASN A 16 0.615 4.959 -6.348 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.417 5.294 -9.100 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.508 6.595 -7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.036 7.352 -6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.765 8.219 -10.556 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.854 6.589 -9.881 1.00 0.00 H new ATOM 219 N LYS A 17 2.382 6.556 -7.847 1.00 0.00 N ATOM 220 CA LYS A 17 3.735 6.974 -8.195 1.00 0.00 C ATOM 221 C LYS A 17 4.492 5.846 -8.888 1.00 0.00 C ATOM 222 O LYS A 17 4.768 5.914 -10.086 1.00 0.00 O ATOM 223 CB LYS A 17 4.493 7.416 -6.941 1.00 0.00 C ATOM 224 CG LYS A 17 3.906 8.651 -6.279 1.00 0.00 C ATOM 225 CD LYS A 17 4.501 9.926 -6.854 1.00 0.00 C ATOM 226 CE LYS A 17 3.870 10.282 -8.191 1.00 0.00 C ATOM 227 NZ LYS A 17 3.912 11.748 -8.452 1.00 0.00 N ATOM 0 H LYS A 17 2.153 6.652 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 17 3.662 7.816 -8.884 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.498 6.597 -6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.532 7.615 -7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.825 8.659 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.092 8.613 -5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.354 10.746 -6.151 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.577 9.802 -6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.392 9.756 -8.990 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.835 9.940 -8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.472 11.949 -9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.392 12.249 -7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.901 12.071 -8.463 1.00 0.00 H new ATOM 241 N CYS A 18 4.825 4.808 -8.127 1.00 0.00 N ATOM 242 CA CYS A 18 5.549 3.664 -8.667 1.00 0.00 C ATOM 243 C CYS A 18 4.632 2.794 -9.522 1.00 0.00 C ATOM 244 O CYS A 18 5.064 2.207 -10.513 1.00 0.00 O ATOM 245 CB CYS A 18 6.149 2.831 -7.533 1.00 0.00 C ATOM 246 SG CYS A 18 4.918 2.182 -6.357 1.00 0.00 S ATOM 0 H CYS A 18 4.604 4.736 -7.134 1.00 0.00 H new ATOM 0 HA CYS A 18 6.355 4.041 -9.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.701 1.995 -7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.869 3.442 -6.989 1.00 0.00 H new ATOM 251 N GLU A 19 3.364 2.718 -9.130 1.00 0.00 N ATOM 252 CA GLU A 19 2.386 1.919 -9.860 1.00 0.00 C ATOM 253 C GLU A 19 2.595 0.430 -9.598 1.00 0.00 C ATOM 254 O GLU A 19 2.523 -0.389 -10.514 1.00 0.00 O ATOM 255 CB GLU A 19 2.482 2.202 -11.361 1.00 0.00 C ATOM 256 CG GLU A 19 2.645 3.676 -11.693 1.00 0.00 C ATOM 257 CD GLU A 19 2.924 3.915 -13.164 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.604 3.070 -13.783 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.463 4.946 -13.696 1.00 0.00 O ATOM 0 H GLU A 19 2.990 3.199 -8.312 1.00 0.00 H new ATOM 0 HA GLU A 19 1.393 2.196 -9.508 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.327 1.650 -11.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.585 1.825 -11.852 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.740 4.211 -11.407 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.461 4.090 -11.100 1.00 0.00 H new ATOM 266 N LYS A 20 2.855 0.088 -8.341 1.00 0.00 N ATOM 267 CA LYS A 20 3.074 -1.301 -7.955 1.00 0.00 C ATOM 268 C LYS A 20 1.833 -1.882 -7.285 1.00 0.00 C ATOM 269 O LYS A 20 1.175 -1.214 -6.487 1.00 0.00 O ATOM 270 CB LYS A 20 4.274 -1.407 -7.011 1.00 0.00 C ATOM 271 CG LYS A 20 5.606 -1.527 -7.731 1.00 0.00 C ATOM 272 CD LYS A 20 6.774 -1.354 -6.775 1.00 0.00 C ATOM 273 CE LYS A 20 8.079 -1.132 -7.524 1.00 0.00 C ATOM 274 NZ LYS A 20 9.163 -0.657 -6.621 1.00 0.00 N ATOM 0 H LYS A 20 2.919 0.754 -7.571 1.00 0.00 H new ATOM 0 HA LYS A 20 3.279 -1.875 -8.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.297 -0.528 -6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.141 -2.274 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.672 -2.501 -8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.664 -0.775 -8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.583 -0.507 -6.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.862 -2.237 -6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.386 -2.062 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.922 -0.402 -8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.036 -0.518 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.881 0.244 -6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.331 -1.365 -5.878 1.00 0.00 H new ATOM 288 N THR A 21 1.519 -3.132 -7.613 1.00 0.00 N ATOM 289 CA THR A 21 0.357 -3.802 -7.043 1.00 0.00 C ATOM 290 C THR A 21 0.721 -4.530 -5.753 1.00 0.00 C ATOM 291 O THR A 21 1.820 -5.070 -5.622 1.00 0.00 O ATOM 292 CB THR A 21 -0.251 -4.812 -8.034 1.00 0.00 C ATOM 293 OG1 THR A 21 0.769 -5.681 -8.537 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.928 -4.093 -9.191 1.00 0.00 C ATOM 0 H THR A 21 2.053 -3.700 -8.270 1.00 0.00 H new ATOM 0 HA THR A 21 -0.380 -3.028 -6.826 1.00 0.00 H new ATOM 0 HB THR A 21 -1.000 -5.401 -7.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.373 -6.321 -9.165 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.350 -4.826 -9.878 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.724 -3.455 -8.807 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.196 -3.482 -9.718 1.00 0.00 H new ATOM 302 N PHE A 22 -0.208 -4.540 -4.803 1.00 0.00 N ATOM 303 CA PHE A 22 0.015 -5.202 -3.523 1.00 0.00 C ATOM 304 C PHE A 22 -1.115 -6.178 -3.211 1.00 0.00 C ATOM 305 O PHE A 22 -2.124 -6.222 -3.915 1.00 0.00 O ATOM 306 CB PHE A 22 0.134 -4.166 -2.403 1.00 0.00 C ATOM 307 CG PHE A 22 1.357 -3.302 -2.513 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.595 -3.777 -2.108 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.270 -2.015 -3.019 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.723 -2.985 -2.208 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.395 -1.219 -3.122 1.00 0.00 C ATOM 312 CZ PHE A 22 3.623 -1.704 -2.715 1.00 0.00 C ATOM 0 H PHE A 22 -1.122 -4.097 -4.895 1.00 0.00 H new ATOM 0 HA PHE A 22 0.947 -5.763 -3.590 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.752 -3.531 -2.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.148 -4.681 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.679 -4.777 -1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.312 -1.630 -3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.682 -3.367 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.314 -0.218 -3.520 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.503 -1.083 -2.793 1.00 0.00 H new ATOM 322 N SER A 23 -0.939 -6.959 -2.150 1.00 0.00 N ATOM 323 CA SER A 23 -1.941 -7.938 -1.746 1.00 0.00 C ATOM 324 C SER A 23 -3.168 -7.248 -1.157 1.00 0.00 C ATOM 325 O SER A 23 -4.300 -7.521 -1.559 1.00 0.00 O ATOM 326 CB SER A 23 -1.351 -8.912 -0.724 1.00 0.00 C ATOM 327 OG SER A 23 -0.272 -9.643 -1.280 1.00 0.00 O ATOM 0 H SER A 23 -0.111 -6.933 -1.554 1.00 0.00 H new ATOM 0 HA SER A 23 -2.248 -8.494 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.008 -8.361 0.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.125 -9.601 -0.385 1.00 0.00 H new ATOM 0 HG SER A 23 0.089 -10.257 -0.607 1.00 0.00 H new ATOM 333 N CYS A 24 -2.935 -6.353 -0.204 1.00 0.00 N ATOM 334 CA CYS A 24 -4.021 -5.623 0.442 1.00 0.00 C ATOM 335 C CYS A 24 -3.744 -4.123 0.440 1.00 0.00 C ATOM 336 O CYS A 24 -2.723 -3.671 -0.078 1.00 0.00 O ATOM 337 CB CYS A 24 -4.213 -6.117 1.876 1.00 0.00 C ATOM 338 SG CYS A 24 -2.899 -5.614 3.012 1.00 0.00 S ATOM 0 H CYS A 24 -2.004 -6.115 0.139 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.935 -5.806 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.166 -5.745 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.276 -7.205 1.869 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.743 -5.799 2.447 1.00 0.00 H new ATOM 344 N SER A 25 -4.661 -3.357 1.021 1.00 0.00 N ATOM 345 CA SER A 25 -4.519 -1.907 1.082 1.00 0.00 C ATOM 346 C SER A 25 -3.442 -1.508 2.087 1.00 0.00 C ATOM 347 O SER A 25 -2.552 -0.716 1.779 1.00 0.00 O ATOM 348 CB SER A 25 -5.852 -1.258 1.462 1.00 0.00 C ATOM 349 OG SER A 25 -6.292 -1.702 2.733 1.00 0.00 O ATOM 0 H SER A 25 -5.511 -3.716 1.456 1.00 0.00 H new ATOM 0 HA SER A 25 -4.219 -1.555 0.095 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.743 -0.174 1.470 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.604 -1.497 0.710 1.00 0.00 H new ATOM 0 HG SER A 25 -7.144 -1.271 2.953 1.00 0.00 H new ATOM 355 N LYS A 26 -3.530 -2.064 3.291 1.00 0.00 N ATOM 356 CA LYS A 26 -2.564 -1.769 4.342 1.00 0.00 C ATOM 357 C LYS A 26 -1.152 -1.678 3.774 1.00 0.00 C ATOM 358 O LYS A 26 -0.528 -0.617 3.803 1.00 0.00 O ATOM 359 CB LYS A 26 -2.620 -2.844 5.430 1.00 0.00 C ATOM 360 CG LYS A 26 -2.263 -2.329 6.813 1.00 0.00 C ATOM 361 CD LYS A 26 -0.784 -2.507 7.111 1.00 0.00 C ATOM 362 CE LYS A 26 0.035 -1.339 6.584 1.00 0.00 C ATOM 363 NZ LYS A 26 1.239 -1.082 7.422 1.00 0.00 N ATOM 0 H LYS A 26 -4.261 -2.722 3.563 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.823 -0.804 4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.623 -3.269 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.938 -3.653 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.525 -1.274 6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.852 -2.858 7.562 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.637 -2.600 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.430 -3.434 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.343 -1.545 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.586 -0.444 6.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.397 -0.057 7.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.093 -1.481 8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.069 -1.529 6.983 1.00 0.00 H new ATOM 377 N TYR A 27 -0.655 -2.796 3.256 1.00 0.00 N ATOM 378 CA TYR A 27 0.684 -2.842 2.681 1.00 0.00 C ATOM 379 C TYR A 27 0.917 -1.659 1.746 1.00 0.00 C ATOM 380 O TYR A 27 2.021 -1.117 1.674 1.00 0.00 O ATOM 381 CB TYR A 27 0.892 -4.154 1.923 1.00 0.00 C ATOM 382 CG TYR A 27 0.676 -5.385 2.774 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.922 -5.360 4.142 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.228 -6.574 2.211 1.00 0.00 C ATOM 385 CE1 TYR A 27 0.727 -6.483 4.923 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.029 -7.701 2.985 1.00 0.00 C ATOM 387 CZ TYR A 27 0.280 -7.650 4.340 1.00 0.00 C ATOM 388 OH TYR A 27 0.084 -8.771 5.115 1.00 0.00 O ATOM 0 H TYR A 27 -1.159 -3.682 3.223 1.00 0.00 H new ATOM 0 HA TYR A 27 1.404 -2.784 3.497 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.210 -4.185 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.904 -4.174 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.271 -4.447 4.602 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.032 -6.618 1.150 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.924 -6.447 5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.321 -8.617 2.532 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.233 -9.507 4.551 1.00 0.00 H new ATOM 398 N LEU A 28 -0.131 -1.264 1.031 1.00 0.00 N ATOM 399 CA LEU A 28 -0.043 -0.145 0.099 1.00 0.00 C ATOM 400 C LEU A 28 -0.087 1.187 0.842 1.00 0.00 C ATOM 401 O LEU A 28 0.919 1.892 0.936 1.00 0.00 O ATOM 402 CB LEU A 28 -1.183 -0.212 -0.918 1.00 0.00 C ATOM 403 CG LEU A 28 -1.304 0.978 -1.871 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.088 1.058 -2.781 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.582 0.877 -2.691 1.00 0.00 C ATOM 0 H LEU A 28 -1.051 -1.702 1.079 1.00 0.00 H new ATOM 0 HA LEU A 28 0.909 -0.216 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.060 -1.117 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.122 -0.313 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.349 1.891 -1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.191 1.911 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.811 1.179 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.011 0.142 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.651 1.732 -3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.568 -0.043 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.443 0.870 -2.023 1.00 0.00 H new ATOM 417 N THR A 29 -1.258 1.525 1.371 1.00 0.00 N ATOM 418 CA THR A 29 -1.434 2.771 2.107 1.00 0.00 C ATOM 419 C THR A 29 -0.164 3.145 2.864 1.00 0.00 C ATOM 420 O THR A 29 0.249 4.304 2.863 1.00 0.00 O ATOM 421 CB THR A 29 -2.603 2.674 3.105 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.209 3.960 3.275 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.124 2.152 4.451 1.00 0.00 C ATOM 0 H THR A 29 -2.100 0.953 1.304 1.00 0.00 H new ATOM 0 HA THR A 29 -1.658 3.544 1.372 1.00 0.00 H new ATOM 0 HB THR A 29 -3.338 1.976 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.952 3.890 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.967 2.092 5.139 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.689 1.161 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.372 2.828 4.857 1.00 0.00 H new ATOM 431 N GLN A 30 0.449 2.157 3.507 1.00 0.00 N ATOM 432 CA GLN A 30 1.672 2.385 4.268 1.00 0.00 C ATOM 433 C GLN A 30 2.850 2.651 3.337 1.00 0.00 C ATOM 434 O GLN A 30 3.641 3.567 3.566 1.00 0.00 O ATOM 435 CB GLN A 30 1.974 1.180 5.161 1.00 0.00 C ATOM 436 CG GLN A 30 3.115 1.417 6.137 1.00 0.00 C ATOM 437 CD GLN A 30 3.825 0.135 6.527 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.862 -0.235 7.701 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.393 -0.550 5.542 1.00 0.00 N ATOM 0 H GLN A 30 0.120 1.192 3.516 1.00 0.00 H new ATOM 0 HA GLN A 30 1.522 3.264 4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.076 0.919 5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.217 0.324 4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.833 2.104 5.690 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.727 1.900 7.034 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.337 -0.206 4.583 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.885 -1.420 5.744 1.00 0.00 H new ATOM 448 N HIS A 31 2.962 1.844 2.287 1.00 0.00 N ATOM 449 CA HIS A 31 4.045 1.993 1.321 1.00 0.00 C ATOM 450 C HIS A 31 4.005 3.372 0.668 1.00 0.00 C ATOM 451 O HIS A 31 5.041 4.006 0.472 1.00 0.00 O ATOM 452 CB HIS A 31 3.954 0.906 0.250 1.00 0.00 C ATOM 453 CG HIS A 31 4.553 1.307 -1.063 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.789 0.870 -1.492 1.00 0.00 N ATOM 455 CD2 HIS A 31 4.077 2.108 -2.045 1.00 0.00 C ATOM 456 CE1 HIS A 31 6.048 1.387 -2.680 1.00 0.00 C ATOM 457 NE2 HIS A 31 5.025 2.141 -3.038 1.00 0.00 N ATOM 0 H HIS A 31 2.317 1.081 2.083 1.00 0.00 H new ATOM 0 HA HIS A 31 4.991 1.890 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.457 0.009 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.907 0.644 0.098 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.406 0.245 -0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.129 2.625 -2.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.944 1.221 -3.260 1.00 0.00 H new ATOM 465 N GLU A 32 2.802 3.828 0.333 1.00 0.00 N ATOM 466 CA GLU A 32 2.628 5.130 -0.300 1.00 0.00 C ATOM 467 C GLU A 32 3.453 6.196 0.416 1.00 0.00 C ATOM 468 O GLU A 32 3.760 7.244 -0.154 1.00 0.00 O ATOM 469 CB GLU A 32 1.151 5.528 -0.301 1.00 0.00 C ATOM 470 CG GLU A 32 0.297 4.695 -1.242 1.00 0.00 C ATOM 471 CD GLU A 32 -1.183 4.994 -1.106 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.541 6.186 -1.002 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.984 4.035 -1.103 1.00 0.00 O ATOM 0 H GLU A 32 1.934 3.315 0.489 1.00 0.00 H new ATOM 0 HA GLU A 32 2.977 5.055 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.758 5.435 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.067 6.578 -0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.608 4.881 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.470 3.637 -1.043 1.00 0.00 H new ATOM 480 N ARG A 33 3.807 5.922 1.667 1.00 0.00 N ATOM 481 CA ARG A 33 4.594 6.857 2.461 1.00 0.00 C ATOM 482 C ARG A 33 5.980 7.054 1.853 1.00 0.00 C ATOM 483 O ARG A 33 6.497 8.171 1.812 1.00 0.00 O ATOM 484 CB ARG A 33 4.723 6.355 3.900 1.00 0.00 C ATOM 485 CG ARG A 33 3.422 6.408 4.683 1.00 0.00 C ATOM 486 CD ARG A 33 3.667 6.297 6.179 1.00 0.00 C ATOM 487 NE ARG A 33 2.505 5.765 6.886 1.00 0.00 N ATOM 488 CZ ARG A 33 2.513 5.440 8.174 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.617 5.592 8.892 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.415 4.962 8.746 1.00 0.00 N ATOM 0 H ARG A 33 3.561 5.059 2.153 1.00 0.00 H new ATOM 0 HA ARG A 33 4.077 7.817 2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.087 5.328 3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.473 6.952 4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.904 7.342 4.467 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.768 5.598 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.527 5.652 6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.916 7.280 6.579 1.00 0.00 H new ATOM 0 HE ARG A 33 1.640 5.636 6.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.463 5.959 8.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.621 5.342 9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.564 4.844 8.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.422 4.713 9.735 1.00 0.00 H new ATOM 504 N ILE A 34 6.575 5.963 1.384 1.00 0.00 N ATOM 505 CA ILE A 34 7.900 6.016 0.779 1.00 0.00 C ATOM 506 C ILE A 34 7.992 7.143 -0.244 1.00 0.00 C ATOM 507 O ILE A 34 9.069 7.689 -0.488 1.00 0.00 O ATOM 508 CB ILE A 34 8.260 4.685 0.093 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.562 4.581 -1.264 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.879 3.511 0.983 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.948 3.347 -2.049 1.00 0.00 C ATOM 0 H ILE A 34 6.161 5.031 1.411 1.00 0.00 H new ATOM 0 HA ILE A 34 8.608 6.202 1.586 1.00 0.00 H new ATOM 0 HB ILE A 34 9.337 4.657 -0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.483 4.581 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.799 5.466 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.139 2.577 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.418 3.581 1.928 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.806 3.533 1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.415 3.339 -3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.022 3.355 -2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.685 2.456 -1.479 1.00 0.00 H new ATOM 523 N HIS A 35 6.855 7.490 -0.839 1.00 0.00 N ATOM 524 CA HIS A 35 6.806 8.555 -1.835 1.00 0.00 C ATOM 525 C HIS A 35 6.628 9.915 -1.167 1.00 0.00 C ATOM 526 O HIS A 35 7.415 10.836 -1.390 1.00 0.00 O ATOM 527 CB HIS A 35 5.667 8.305 -2.823 1.00 0.00 C ATOM 528 CG HIS A 35 5.752 6.979 -3.514 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.894 6.532 -4.146 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.830 6.001 -3.669 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.669 5.336 -4.660 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.425 4.991 -4.385 1.00 0.00 N ATOM 0 H HIS A 35 5.955 7.049 -0.649 1.00 0.00 H new ATOM 0 HA HIS A 35 7.752 8.557 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.717 8.369 -2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.667 9.096 -3.573 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.774 7.044 -4.207 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.815 6.012 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.382 4.741 -5.212 1.00 0.00 H new ATOM 540 N THR A 36 5.589 10.035 -0.347 1.00 0.00 N ATOM 541 CA THR A 36 5.306 11.282 0.351 1.00 0.00 C ATOM 542 C THR A 36 6.261 11.485 1.523 1.00 0.00 C ATOM 543 O THR A 36 5.944 11.140 2.661 1.00 0.00 O ATOM 544 CB THR A 36 3.857 11.318 0.873 1.00 0.00 C ATOM 545 OG1 THR A 36 3.627 10.216 1.757 1.00 0.00 O ATOM 546 CG2 THR A 36 2.866 11.266 -0.280 1.00 0.00 C ATOM 0 H THR A 36 4.929 9.283 -0.150 1.00 0.00 H new ATOM 0 HA THR A 36 5.444 12.087 -0.371 1.00 0.00 H new ATOM 0 HB THR A 36 3.712 12.253 1.414 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.317 10.205 2.453 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.849 11.293 0.112 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.025 12.123 -0.935 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.013 10.345 -0.845 1.00 0.00 H new ATOM 554 N ARG A 37 7.430 12.049 1.236 1.00 0.00 N ATOM 555 CA ARG A 37 8.431 12.297 2.266 1.00 0.00 C ATOM 556 C ARG A 37 8.848 13.765 2.276 1.00 0.00 C ATOM 557 O ARG A 37 8.631 14.476 3.257 1.00 0.00 O ATOM 558 CB ARG A 37 9.656 11.409 2.042 1.00 0.00 C ATOM 559 CG ARG A 37 10.413 11.081 3.319 1.00 0.00 C ATOM 560 CD ARG A 37 11.371 9.918 3.115 1.00 0.00 C ATOM 561 NE ARG A 37 10.729 8.630 3.367 1.00 0.00 N ATOM 562 CZ ARG A 37 11.184 7.477 2.890 1.00 0.00 C ATOM 563 NH1 ARG A 37 12.277 7.450 2.140 1.00 0.00 N ATOM 564 NH2 ARG A 37 10.545 6.346 3.163 1.00 0.00 N ATOM 0 H ARG A 37 7.707 12.343 0.299 1.00 0.00 H new ATOM 0 HA ARG A 37 7.989 12.056 3.233 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.339 10.480 1.569 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.332 11.906 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.969 11.958 3.649 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.705 10.836 4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.754 9.939 2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.227 10.033 3.780 1.00 0.00 H new ATOM 0 HE ARG A 37 9.886 8.616 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.771 8.317 1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.624 6.563 1.775 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.704 6.362 3.740 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.895 5.461 2.796 1.00 0.00 H new ATOM 578 N GLY A 38 9.449 14.211 1.178 1.00 0.00 N ATOM 579 CA GLY A 38 9.888 15.591 1.081 1.00 0.00 C ATOM 580 C GLY A 38 8.746 16.575 1.238 1.00 0.00 C ATOM 581 O GLY A 38 8.861 17.560 1.967 1.00 0.00 O ATOM 0 H GLY A 38 9.640 13.642 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.639 15.785 1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.369 15.749 0.116 1.00 0.00 H new ATOM 585 N VAL A 39 7.639 16.310 0.550 1.00 0.00 N ATOM 586 CA VAL A 39 6.471 17.180 0.616 1.00 0.00 C ATOM 587 C VAL A 39 5.899 17.226 2.029 1.00 0.00 C ATOM 588 O VAL A 39 5.655 16.189 2.646 1.00 0.00 O ATOM 589 CB VAL A 39 5.371 16.716 -0.357 1.00 0.00 C ATOM 590 CG1 VAL A 39 4.887 15.321 0.009 1.00 0.00 C ATOM 591 CG2 VAL A 39 4.215 17.705 -0.364 1.00 0.00 C ATOM 0 H VAL A 39 7.527 15.500 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 39 6.802 18.178 0.329 1.00 0.00 H new ATOM 0 HB VAL A 39 5.792 16.676 -1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.110 15.010 -0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.721 14.621 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.482 15.330 1.021 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.447 17.362 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.793 17.779 0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 39 4.576 18.684 -0.679 1.00 0.00 H new ATOM 601 N LYS A 40 5.687 18.435 2.536 1.00 0.00 N ATOM 602 CA LYS A 40 5.142 18.619 3.876 1.00 0.00 C ATOM 603 C LYS A 40 3.907 19.513 3.842 1.00 0.00 C ATOM 604 O LYS A 40 4.015 20.739 3.874 1.00 0.00 O ATOM 605 CB LYS A 40 6.199 19.226 4.800 1.00 0.00 C ATOM 606 CG LYS A 40 5.654 19.647 6.154 1.00 0.00 C ATOM 607 CD LYS A 40 6.728 20.298 7.009 1.00 0.00 C ATOM 608 CE LYS A 40 7.487 19.268 7.832 1.00 0.00 C ATOM 609 NZ LYS A 40 6.811 18.987 9.129 1.00 0.00 N ATOM 0 H LYS A 40 5.884 19.303 2.039 1.00 0.00 H new ATOM 0 HA LYS A 40 4.851 17.641 4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.999 18.501 4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.642 20.093 4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.827 20.343 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.253 18.776 6.673 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.425 20.839 6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.271 21.031 7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.578 18.343 7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.499 19.627 8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.359 18.281 9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.747 19.864 9.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.855 18.620 8.950 1.00 0.00 H new ATOM 623 N SER A 41 2.733 18.892 3.780 1.00 0.00 N ATOM 624 CA SER A 41 1.477 19.633 3.741 1.00 0.00 C ATOM 625 C SER A 41 0.700 19.453 5.041 1.00 0.00 C ATOM 626 O SER A 41 0.108 18.402 5.284 1.00 0.00 O ATOM 627 CB SER A 41 0.626 19.172 2.556 1.00 0.00 C ATOM 628 OG SER A 41 -0.707 19.639 2.673 1.00 0.00 O ATOM 0 H SER A 41 2.625 17.878 3.756 1.00 0.00 H new ATOM 0 HA SER A 41 1.711 20.691 3.622 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.063 19.538 1.627 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.630 18.083 2.503 1.00 0.00 H new ATOM 0 HG SER A 41 -1.230 19.332 1.903 1.00 0.00 H new ATOM 634 N GLY A 42 0.706 20.489 5.875 1.00 0.00 N ATOM 635 CA GLY A 42 -0.002 20.426 7.140 1.00 0.00 C ATOM 636 C GLY A 42 0.920 20.129 8.306 1.00 0.00 C ATOM 637 O GLY A 42 1.978 19.519 8.149 1.00 0.00 O ATOM 0 H GLY A 42 1.188 21.370 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.511 21.374 7.316 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.772 19.656 7.084 1.00 0.00 H new ATOM 641 N PRO A 43 0.521 20.569 9.509 1.00 0.00 N ATOM 642 CA PRO A 43 1.306 20.359 10.729 1.00 0.00 C ATOM 643 C PRO A 43 1.326 18.897 11.161 1.00 0.00 C ATOM 644 O PRO A 43 2.350 18.389 11.616 1.00 0.00 O ATOM 645 CB PRO A 43 0.578 21.215 11.770 1.00 0.00 C ATOM 646 CG PRO A 43 -0.822 21.309 11.271 1.00 0.00 C ATOM 647 CD PRO A 43 -0.728 21.304 9.770 1.00 0.00 C ATOM 0 HA PRO A 43 2.353 20.629 10.592 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.616 20.755 12.757 1.00 0.00 H new ATOM 0 HB3 PRO A 43 1.033 22.201 11.860 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.420 20.470 11.627 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.304 22.219 11.629 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.587 20.811 9.315 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.691 22.316 9.366 1.00 0.00 H new ATOM 655 N SER A 44 0.188 18.226 11.016 1.00 0.00 N ATOM 656 CA SER A 44 0.074 16.823 11.394 1.00 0.00 C ATOM 657 C SER A 44 -0.151 15.945 10.167 1.00 0.00 C ATOM 658 O SER A 44 -1.004 16.239 9.328 1.00 0.00 O ATOM 659 CB SER A 44 -1.073 16.632 12.389 1.00 0.00 C ATOM 660 OG SER A 44 -2.326 16.881 11.776 1.00 0.00 O ATOM 0 H SER A 44 -0.669 18.632 10.639 1.00 0.00 H new ATOM 0 HA SER A 44 1.009 16.523 11.866 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.052 15.615 12.782 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.939 17.304 13.237 1.00 0.00 H new ATOM 0 HG SER A 44 -2.262 16.698 10.815 1.00 0.00 H new ATOM 666 N SER A 45 0.619 14.866 10.069 1.00 0.00 N ATOM 667 CA SER A 45 0.507 13.947 8.942 1.00 0.00 C ATOM 668 C SER A 45 0.310 12.514 9.428 1.00 0.00 C ATOM 669 O SER A 45 1.267 11.833 9.791 1.00 0.00 O ATOM 670 CB SER A 45 1.756 14.032 8.062 1.00 0.00 C ATOM 671 OG SER A 45 2.036 15.374 7.702 1.00 0.00 O ATOM 0 H SER A 45 1.327 14.607 10.756 1.00 0.00 H new ATOM 0 HA SER A 45 -0.364 14.236 8.354 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.609 13.609 8.594 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.612 13.433 7.163 1.00 0.00 H new ATOM 0 HG SER A 45 2.839 15.402 7.141 1.00 0.00 H new ATOM 677 N GLY A 46 -0.941 12.064 9.431 1.00 0.00 N ATOM 678 CA GLY A 46 -1.243 10.715 9.873 1.00 0.00 C ATOM 679 C GLY A 46 -0.462 10.323 11.112 1.00 0.00 C ATOM 680 O GLY A 46 -0.933 9.481 11.875 1.00 0.00 O ATOM 0 H GLY A 46 -1.751 12.609 9.135 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.310 10.634 10.079 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.019 10.014 9.069 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.393 3.403 -4.558 1.00 0.00 ZN