USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.0322 USER MOD Set 1.2: A 30 GLN : amide:sc= -0.792 K(o=-0.76,f=-5.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00328 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 15:sc= 0.361! USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= -1.13 (180deg=-1.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.03 K(o=-0.03,f=-1.4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0161 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -32:sc= 0.075 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.116 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.311 -30.456 -6.824 1.00 0.00 N ATOM 2 CA GLY A 1 -7.323 -31.117 -6.021 1.00 0.00 C ATOM 3 C GLY A 1 -8.406 -30.164 -5.555 1.00 0.00 C ATOM 4 O GLY A 1 -8.255 -29.493 -4.534 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.594 -31.149 -7.118 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.755 -30.038 -7.667 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.858 -29.706 -6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.776 -31.921 -6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.851 -31.578 -5.153 1.00 0.00 H new ATOM 8 N SER A 2 -9.501 -30.101 -6.306 1.00 0.00 N ATOM 9 CA SER A 2 -10.611 -29.219 -5.967 1.00 0.00 C ATOM 10 C SER A 2 -10.104 -27.922 -5.344 1.00 0.00 C ATOM 11 O SER A 2 -10.661 -27.432 -4.362 1.00 0.00 O ATOM 12 CB SER A 2 -11.571 -29.919 -5.003 1.00 0.00 C ATOM 13 OG SER A 2 -10.930 -30.225 -3.777 1.00 0.00 O ATOM 0 H SER A 2 -9.643 -30.651 -7.153 1.00 0.00 H new ATOM 0 HA SER A 2 -11.143 -28.977 -6.887 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.434 -29.280 -4.816 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.946 -30.835 -5.459 1.00 0.00 H new ATOM 0 HG SER A 2 -11.565 -30.670 -3.178 1.00 0.00 H new ATOM 19 N SER A 3 -9.041 -27.371 -5.923 1.00 0.00 N ATOM 20 CA SER A 3 -8.455 -26.133 -5.423 1.00 0.00 C ATOM 21 C SER A 3 -8.455 -25.057 -6.505 1.00 0.00 C ATOM 22 O SER A 3 -7.490 -24.914 -7.254 1.00 0.00 O ATOM 23 CB SER A 3 -7.026 -26.381 -4.935 1.00 0.00 C ATOM 24 OG SER A 3 -6.566 -25.305 -4.135 1.00 0.00 O ATOM 0 H SER A 3 -8.569 -27.762 -6.738 1.00 0.00 H new ATOM 0 HA SER A 3 -9.061 -25.784 -4.587 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.990 -27.307 -4.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.364 -26.511 -5.791 1.00 0.00 H new ATOM 0 HG SER A 3 -5.651 -25.488 -3.835 1.00 0.00 H new ATOM 30 N GLY A 4 -9.546 -24.301 -6.579 1.00 0.00 N ATOM 31 CA GLY A 4 -9.653 -23.247 -7.571 1.00 0.00 C ATOM 32 C GLY A 4 -10.808 -22.305 -7.294 1.00 0.00 C ATOM 33 O GLY A 4 -11.868 -22.413 -7.911 1.00 0.00 O ATOM 0 H GLY A 4 -10.358 -24.400 -5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.723 -22.679 -7.595 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.780 -23.692 -8.558 1.00 0.00 H new ATOM 37 N SER A 5 -10.604 -21.379 -6.362 1.00 0.00 N ATOM 38 CA SER A 5 -11.639 -20.418 -6.001 1.00 0.00 C ATOM 39 C SER A 5 -12.298 -19.834 -7.247 1.00 0.00 C ATOM 40 O SER A 5 -11.788 -19.979 -8.358 1.00 0.00 O ATOM 41 CB SER A 5 -11.045 -19.293 -5.151 1.00 0.00 C ATOM 42 OG SER A 5 -10.972 -19.669 -3.786 1.00 0.00 O ATOM 0 H SER A 5 -9.732 -21.274 -5.844 1.00 0.00 H new ATOM 0 HA SER A 5 -12.399 -20.941 -5.421 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.049 -19.044 -5.517 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.655 -18.396 -5.252 1.00 0.00 H new ATOM 0 HG SER A 5 -10.588 -18.934 -3.264 1.00 0.00 H new ATOM 48 N SER A 6 -13.436 -19.175 -7.054 1.00 0.00 N ATOM 49 CA SER A 6 -14.168 -18.572 -8.162 1.00 0.00 C ATOM 50 C SER A 6 -13.846 -17.086 -8.281 1.00 0.00 C ATOM 51 O SER A 6 -13.967 -16.334 -7.315 1.00 0.00 O ATOM 52 CB SER A 6 -15.673 -18.767 -7.971 1.00 0.00 C ATOM 53 OG SER A 6 -16.182 -17.878 -6.991 1.00 0.00 O ATOM 0 H SER A 6 -13.871 -19.045 -6.141 1.00 0.00 H new ATOM 0 HA SER A 6 -13.859 -19.067 -9.083 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.187 -18.603 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.875 -19.796 -7.673 1.00 0.00 H new ATOM 0 HG SER A 6 -15.524 -17.173 -6.815 1.00 0.00 H new ATOM 59 N GLY A 7 -13.436 -16.669 -9.475 1.00 0.00 N ATOM 60 CA GLY A 7 -13.103 -15.275 -9.700 1.00 0.00 C ATOM 61 C GLY A 7 -12.272 -14.688 -8.576 1.00 0.00 C ATOM 62 O GLY A 7 -12.796 -13.993 -7.707 1.00 0.00 O ATOM 0 H GLY A 7 -13.329 -17.272 -10.291 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.556 -15.182 -10.638 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.022 -14.698 -9.808 1.00 0.00 H new ATOM 66 N GLU A 8 -10.973 -14.970 -8.593 1.00 0.00 N ATOM 67 CA GLU A 8 -10.069 -14.467 -7.565 1.00 0.00 C ATOM 68 C GLU A 8 -8.614 -14.726 -7.946 1.00 0.00 C ATOM 69 O GLU A 8 -8.228 -15.859 -8.229 1.00 0.00 O ATOM 70 CB GLU A 8 -10.380 -15.122 -6.217 1.00 0.00 C ATOM 71 CG GLU A 8 -9.335 -14.842 -5.150 1.00 0.00 C ATOM 72 CD GLU A 8 -9.814 -15.200 -3.757 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.537 -14.381 -3.151 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.467 -16.297 -3.272 1.00 0.00 O ATOM 0 H GLU A 8 -10.523 -15.544 -9.307 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.218 -13.391 -7.481 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.350 -14.769 -5.866 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.465 -16.200 -6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.430 -15.407 -5.376 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.067 -13.786 -5.178 1.00 0.00 H new ATOM 81 N GLY A 9 -7.812 -13.666 -7.951 1.00 0.00 N ATOM 82 CA GLY A 9 -6.410 -13.798 -8.299 1.00 0.00 C ATOM 83 C GLY A 9 -5.919 -12.661 -9.172 1.00 0.00 C ATOM 84 O GLY A 9 -4.949 -11.984 -8.833 1.00 0.00 O ATOM 0 H GLY A 9 -8.109 -12.718 -7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.814 -13.835 -7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.255 -14.744 -8.819 1.00 0.00 H new ATOM 88 N GLU A 10 -6.590 -12.451 -10.301 1.00 0.00 N ATOM 89 CA GLU A 10 -6.214 -11.389 -11.227 1.00 0.00 C ATOM 90 C GLU A 10 -7.218 -10.242 -11.175 1.00 0.00 C ATOM 91 O GLU A 10 -8.338 -10.358 -11.674 1.00 0.00 O ATOM 92 CB GLU A 10 -6.119 -11.935 -12.653 1.00 0.00 C ATOM 93 CG GLU A 10 -4.745 -12.479 -13.007 1.00 0.00 C ATOM 94 CD GLU A 10 -4.541 -12.620 -14.503 1.00 0.00 C ATOM 95 OE1 GLU A 10 -4.454 -11.581 -15.190 1.00 0.00 O ATOM 96 OE2 GLU A 10 -4.469 -13.769 -14.986 1.00 0.00 O ATOM 0 H GLU A 10 -7.396 -13.002 -10.596 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.238 -11.008 -10.926 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.857 -12.727 -12.780 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.378 -11.142 -13.355 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.980 -11.817 -12.601 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.610 -13.451 -12.532 1.00 0.00 H new ATOM 103 N LYS A 11 -6.810 -9.133 -10.567 1.00 0.00 N ATOM 104 CA LYS A 11 -7.672 -7.963 -10.450 1.00 0.00 C ATOM 105 C LYS A 11 -7.099 -6.785 -11.231 1.00 0.00 C ATOM 106 O LYS A 11 -5.885 -6.607 -11.332 1.00 0.00 O ATOM 107 CB LYS A 11 -7.846 -7.577 -8.979 1.00 0.00 C ATOM 108 CG LYS A 11 -8.414 -8.694 -8.120 1.00 0.00 C ATOM 109 CD LYS A 11 -8.447 -8.306 -6.652 1.00 0.00 C ATOM 110 CE LYS A 11 -9.759 -7.629 -6.284 1.00 0.00 C ATOM 111 NZ LYS A 11 -10.006 -6.414 -7.108 1.00 0.00 N ATOM 0 H LYS A 11 -5.887 -9.020 -10.147 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.645 -8.216 -10.870 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.880 -7.275 -8.575 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.504 -6.710 -8.915 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.422 -8.936 -8.456 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.812 -9.594 -8.246 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.310 -9.195 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.616 -7.635 -6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.581 -8.332 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.743 -7.355 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.710 -5.812 -6.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.118 -5.885 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.362 -6.696 -8.044 1.00 0.00 H new ATOM 125 N PRO A 12 -7.992 -5.958 -11.796 1.00 0.00 N ATOM 126 CA PRO A 12 -7.598 -4.781 -12.576 1.00 0.00 C ATOM 127 C PRO A 12 -6.989 -3.687 -11.707 1.00 0.00 C ATOM 128 O PRO A 12 -6.287 -2.805 -12.203 1.00 0.00 O ATOM 129 CB PRO A 12 -8.916 -4.305 -13.190 1.00 0.00 C ATOM 130 CG PRO A 12 -9.969 -4.805 -12.262 1.00 0.00 C ATOM 131 CD PRO A 12 -9.454 -6.109 -11.717 1.00 0.00 C ATOM 0 HA PRO A 12 -6.830 -5.018 -13.312 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.945 -3.219 -13.273 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.052 -4.705 -14.195 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.152 -4.091 -11.459 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.915 -4.947 -12.785 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.786 -6.275 -10.692 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.803 -6.957 -12.307 1.00 0.00 H new ATOM 139 N TYR A 13 -7.260 -3.750 -10.408 1.00 0.00 N ATOM 140 CA TYR A 13 -6.740 -2.763 -9.470 1.00 0.00 C ATOM 141 C TYR A 13 -5.500 -3.290 -8.755 1.00 0.00 C ATOM 142 O TYR A 13 -5.413 -3.249 -7.529 1.00 0.00 O ATOM 143 CB TYR A 13 -7.812 -2.388 -8.445 1.00 0.00 C ATOM 144 CG TYR A 13 -9.019 -1.709 -9.051 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.876 -0.594 -9.868 1.00 0.00 C ATOM 146 CD2 TYR A 13 -10.302 -2.183 -8.809 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.976 0.031 -10.423 1.00 0.00 C ATOM 148 CE2 TYR A 13 -11.408 -1.566 -9.361 1.00 0.00 C ATOM 149 CZ TYR A 13 -11.240 -0.459 -10.167 1.00 0.00 C ATOM 150 OH TYR A 13 -12.338 0.159 -10.720 1.00 0.00 O ATOM 0 H TYR A 13 -7.837 -4.475 -9.981 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.461 -1.874 -10.036 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.136 -3.289 -7.925 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.372 -1.728 -7.697 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.888 -0.209 -10.073 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.437 -3.049 -8.178 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.847 0.898 -11.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.398 -1.948 -9.163 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.152 -0.311 -10.442 1.00 0.00 H new ATOM 160 N GLN A 14 -4.543 -3.786 -9.533 1.00 0.00 N ATOM 161 CA GLN A 14 -3.307 -4.322 -8.976 1.00 0.00 C ATOM 162 C GLN A 14 -2.131 -3.396 -9.269 1.00 0.00 C ATOM 163 O GLN A 14 -1.976 -2.907 -10.389 1.00 0.00 O ATOM 164 CB GLN A 14 -3.028 -5.715 -9.544 1.00 0.00 C ATOM 165 CG GLN A 14 -1.771 -6.360 -8.983 1.00 0.00 C ATOM 166 CD GLN A 14 -1.349 -7.590 -9.763 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.880 -7.870 -10.838 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.388 -8.331 -9.224 1.00 0.00 N ATOM 0 H GLN A 14 -4.600 -3.828 -10.551 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.428 -4.396 -7.895 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.881 -6.361 -9.336 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.938 -5.645 -10.628 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.959 -5.633 -8.991 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.942 -6.635 -7.942 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.024 -8.061 -8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.062 -9.170 -9.703 1.00 0.00 H new ATOM 177 N CYS A 15 -1.304 -3.158 -8.256 1.00 0.00 N ATOM 178 CA CYS A 15 -0.142 -2.290 -8.404 1.00 0.00 C ATOM 179 C CYS A 15 1.003 -3.027 -9.094 1.00 0.00 C ATOM 180 O CYS A 15 1.064 -4.256 -9.075 1.00 0.00 O ATOM 181 CB CYS A 15 0.316 -1.779 -7.037 1.00 0.00 C ATOM 182 SG CYS A 15 1.956 -0.986 -7.051 1.00 0.00 S ATOM 0 H CYS A 15 -1.417 -3.555 -7.323 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.430 -1.441 -9.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.418 -1.065 -6.663 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.334 -2.614 -6.336 1.00 0.00 H new ATOM 187 N SER A 16 1.908 -2.266 -9.701 1.00 0.00 N ATOM 188 CA SER A 16 3.049 -2.846 -10.400 1.00 0.00 C ATOM 189 C SER A 16 4.349 -2.547 -9.659 1.00 0.00 C ATOM 190 O SER A 16 5.220 -3.408 -9.541 1.00 0.00 O ATOM 191 CB SER A 16 3.127 -2.305 -11.829 1.00 0.00 C ATOM 192 OG SER A 16 4.239 -2.848 -12.519 1.00 0.00 O ATOM 0 H SER A 16 1.873 -1.247 -9.723 1.00 0.00 H new ATOM 0 HA SER A 16 2.911 -3.927 -10.435 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.209 -2.548 -12.364 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.204 -1.218 -11.806 1.00 0.00 H new ATOM 0 HG SER A 16 4.266 -2.488 -13.430 1.00 0.00 H new ATOM 198 N GLU A 17 4.470 -1.320 -9.162 1.00 0.00 N ATOM 199 CA GLU A 17 5.664 -0.906 -8.434 1.00 0.00 C ATOM 200 C GLU A 17 6.165 -2.028 -7.529 1.00 0.00 C ATOM 201 O GLU A 17 7.348 -2.369 -7.540 1.00 0.00 O ATOM 202 CB GLU A 17 5.373 0.344 -7.601 1.00 0.00 C ATOM 203 CG GLU A 17 5.381 1.630 -8.410 1.00 0.00 C ATOM 204 CD GLU A 17 4.115 1.815 -9.224 1.00 0.00 C ATOM 205 OE1 GLU A 17 3.974 1.139 -10.265 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.266 2.637 -8.820 1.00 0.00 O ATOM 0 H GLU A 17 3.757 -0.596 -9.250 1.00 0.00 H new ATOM 0 HA GLU A 17 6.441 -0.675 -9.163 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.401 0.232 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.114 0.421 -6.805 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.502 2.478 -7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.242 1.629 -9.079 1.00 0.00 H new ATOM 213 N CYS A 18 5.256 -2.598 -6.745 1.00 0.00 N ATOM 214 CA CYS A 18 5.603 -3.681 -5.832 1.00 0.00 C ATOM 215 C CYS A 18 4.847 -4.957 -6.189 1.00 0.00 C ATOM 216 O CYS A 18 5.427 -6.040 -6.246 1.00 0.00 O ATOM 217 CB CYS A 18 5.294 -3.278 -4.389 1.00 0.00 C ATOM 218 SG CYS A 18 3.536 -2.921 -4.077 1.00 0.00 S ATOM 0 H CYS A 18 4.273 -2.328 -6.724 1.00 0.00 H new ATOM 0 HA CYS A 18 6.671 -3.875 -5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.615 -4.079 -3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.883 -2.397 -4.135 1.00 0.00 H new ATOM 223 N GLY A 19 3.546 -4.820 -6.429 1.00 0.00 N ATOM 224 CA GLY A 19 2.731 -5.969 -6.777 1.00 0.00 C ATOM 225 C GLY A 19 1.718 -6.309 -5.702 1.00 0.00 C ATOM 226 O GLY A 19 1.802 -7.362 -5.070 1.00 0.00 O ATOM 0 H GLY A 19 3.042 -3.934 -6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.210 -5.770 -7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.377 -6.830 -6.948 1.00 0.00 H new ATOM 230 N LYS A 20 0.759 -5.414 -5.491 1.00 0.00 N ATOM 231 CA LYS A 20 -0.275 -5.623 -4.484 1.00 0.00 C ATOM 232 C LYS A 20 -1.660 -5.347 -5.060 1.00 0.00 C ATOM 233 O LYS A 20 -1.861 -4.363 -5.773 1.00 0.00 O ATOM 234 CB LYS A 20 -0.026 -4.721 -3.273 1.00 0.00 C ATOM 235 CG LYS A 20 -0.645 -5.243 -1.988 1.00 0.00 C ATOM 236 CD LYS A 20 0.098 -4.734 -0.764 1.00 0.00 C ATOM 237 CE LYS A 20 -0.311 -5.490 0.491 1.00 0.00 C ATOM 238 NZ LYS A 20 -1.469 -4.847 1.173 1.00 0.00 N ATOM 0 H LYS A 20 0.676 -4.536 -6.004 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.233 -6.665 -4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.049 -4.609 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.425 -3.728 -3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.689 -4.935 -1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.634 -6.333 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.172 -4.839 -0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.103 -3.671 -0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.568 -6.516 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.534 -5.538 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.717 -5.392 2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.216 -3.876 1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.283 -4.824 0.527 1.00 0.00 H new ATOM 252 N SER A 21 -2.611 -6.220 -4.746 1.00 0.00 N ATOM 253 CA SER A 21 -3.977 -6.071 -5.235 1.00 0.00 C ATOM 254 C SER A 21 -4.813 -5.238 -4.268 1.00 0.00 C ATOM 255 O SER A 21 -4.492 -5.133 -3.084 1.00 0.00 O ATOM 256 CB SER A 21 -4.623 -7.443 -5.433 1.00 0.00 C ATOM 257 OG SER A 21 -3.945 -8.187 -6.431 1.00 0.00 O ATOM 0 H SER A 21 -2.461 -7.038 -4.155 1.00 0.00 H new ATOM 0 HA SER A 21 -3.938 -5.553 -6.194 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.610 -7.994 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.669 -7.319 -5.715 1.00 0.00 H new ATOM 0 HG SER A 21 -4.376 -9.061 -6.537 1.00 0.00 H new ATOM 263 N PHE A 22 -5.887 -4.647 -4.781 1.00 0.00 N ATOM 264 CA PHE A 22 -6.769 -3.822 -3.964 1.00 0.00 C ATOM 265 C PHE A 22 -8.210 -3.915 -4.456 1.00 0.00 C ATOM 266 O PHE A 22 -8.466 -3.956 -5.659 1.00 0.00 O ATOM 267 CB PHE A 22 -6.304 -2.364 -3.986 1.00 0.00 C ATOM 268 CG PHE A 22 -5.012 -2.136 -3.255 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.798 -2.280 -3.907 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.011 -1.779 -1.917 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.606 -2.070 -3.238 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.824 -1.567 -1.242 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.620 -1.714 -1.903 1.00 0.00 C ATOM 0 H PHE A 22 -6.167 -4.724 -5.759 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.728 -4.194 -2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.188 -2.044 -5.021 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.078 -1.737 -3.543 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.782 -2.560 -4.950 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.949 -1.665 -1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.666 -2.184 -3.758 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.838 -1.287 -0.199 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.691 -1.551 -1.377 1.00 0.00 H new ATOM 283 N SER A 23 -9.149 -3.949 -3.516 1.00 0.00 N ATOM 284 CA SER A 23 -10.565 -4.042 -3.852 1.00 0.00 C ATOM 285 C SER A 23 -11.148 -2.661 -4.133 1.00 0.00 C ATOM 286 O SER A 23 -12.204 -2.302 -3.613 1.00 0.00 O ATOM 287 CB SER A 23 -11.338 -4.712 -2.715 1.00 0.00 C ATOM 288 OG SER A 23 -11.311 -6.123 -2.842 1.00 0.00 O ATOM 0 H SER A 23 -8.955 -3.914 -2.515 1.00 0.00 H new ATOM 0 HA SER A 23 -10.660 -4.648 -4.753 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.906 -4.422 -1.757 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.371 -4.363 -2.718 1.00 0.00 H new ATOM 0 HG SER A 23 -11.811 -6.528 -2.102 1.00 0.00 H new ATOM 294 N GLY A 24 -10.452 -1.889 -4.962 1.00 0.00 N ATOM 295 CA GLY A 24 -10.915 -0.555 -5.300 1.00 0.00 C ATOM 296 C GLY A 24 -9.806 0.324 -5.842 1.00 0.00 C ATOM 297 O GLY A 24 -8.625 0.040 -5.641 1.00 0.00 O ATOM 0 H GLY A 24 -9.576 -2.163 -5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.712 -0.627 -6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.345 -0.088 -4.414 1.00 0.00 H new ATOM 301 N SER A 25 -10.185 1.394 -6.533 1.00 0.00 N ATOM 302 CA SER A 25 -9.214 2.315 -7.111 1.00 0.00 C ATOM 303 C SER A 25 -8.716 3.307 -6.064 1.00 0.00 C ATOM 304 O SER A 25 -7.520 3.586 -5.976 1.00 0.00 O ATOM 305 CB SER A 25 -9.832 3.069 -8.290 1.00 0.00 C ATOM 306 OG SER A 25 -10.930 3.860 -7.870 1.00 0.00 O ATOM 0 H SER A 25 -11.158 1.645 -6.706 1.00 0.00 H new ATOM 0 HA SER A 25 -8.365 1.731 -7.467 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.078 3.705 -8.754 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.161 2.358 -9.048 1.00 0.00 H new ATOM 0 HG SER A 25 -11.306 4.333 -8.641 1.00 0.00 H new ATOM 312 N TYR A 26 -9.641 3.836 -5.272 1.00 0.00 N ATOM 313 CA TYR A 26 -9.298 4.799 -4.232 1.00 0.00 C ATOM 314 C TYR A 26 -8.187 4.260 -3.336 1.00 0.00 C ATOM 315 O TYR A 26 -7.203 4.949 -3.068 1.00 0.00 O ATOM 316 CB TYR A 26 -10.531 5.132 -3.390 1.00 0.00 C ATOM 317 CG TYR A 26 -10.212 5.898 -2.126 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.974 7.267 -2.160 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.146 5.252 -0.897 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.681 7.970 -1.008 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.855 5.948 0.260 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.623 7.306 0.200 1.00 0.00 C ATOM 323 OH TYR A 26 -9.332 8.003 1.351 1.00 0.00 O ATOM 0 H TYR A 26 -10.635 3.614 -5.330 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.941 5.708 -4.717 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.226 5.716 -3.993 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -11.040 4.206 -3.125 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -10.019 7.790 -3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.325 4.188 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.498 9.034 -1.052 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.809 5.431 1.207 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.331 7.388 2.114 1.00 0.00 H new ATOM 333 N ARG A 27 -8.353 3.024 -2.877 1.00 0.00 N ATOM 334 CA ARG A 27 -7.365 2.392 -2.011 1.00 0.00 C ATOM 335 C ARG A 27 -6.016 2.280 -2.716 1.00 0.00 C ATOM 336 O ARG A 27 -4.972 2.566 -2.129 1.00 0.00 O ATOM 337 CB ARG A 27 -7.845 1.004 -1.583 1.00 0.00 C ATOM 338 CG ARG A 27 -8.924 1.036 -0.513 1.00 0.00 C ATOM 339 CD ARG A 27 -9.018 -0.290 0.225 1.00 0.00 C ATOM 340 NE ARG A 27 -10.348 -0.513 0.784 1.00 0.00 N ATOM 341 CZ ARG A 27 -10.726 -1.655 1.348 1.00 0.00 C ATOM 342 NH1 ARG A 27 -9.879 -2.672 1.427 1.00 0.00 N ATOM 343 NH2 ARG A 27 -11.954 -1.781 1.835 1.00 0.00 N ATOM 0 H ARG A 27 -9.162 2.441 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.242 3.016 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.227 0.476 -2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.994 0.433 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.709 1.834 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.885 1.267 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.771 -1.103 -0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.280 -0.312 1.027 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.024 0.250 0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.934 -2.579 1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.172 -3.547 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.608 -1.001 1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.243 -2.658 2.268 1.00 0.00 H new ATOM 357 N LEU A 28 -6.046 1.862 -3.977 1.00 0.00 N ATOM 358 CA LEU A 28 -4.826 1.712 -4.762 1.00 0.00 C ATOM 359 C LEU A 28 -3.982 2.981 -4.706 1.00 0.00 C ATOM 360 O LEU A 28 -2.818 2.949 -4.307 1.00 0.00 O ATOM 361 CB LEU A 28 -5.169 1.378 -6.215 1.00 0.00 C ATOM 362 CG LEU A 28 -4.006 0.906 -7.088 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.790 -0.591 -6.927 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.258 1.257 -8.547 1.00 0.00 C ATOM 0 H LEU A 28 -6.902 1.621 -4.477 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.247 0.894 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.936 0.604 -6.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.608 2.263 -6.676 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 1.419 -6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.958 -0.908 -7.556 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.563 -0.816 -5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.694 -1.123 -7.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.420 0.914 -9.154 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.174 0.772 -8.885 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.361 2.337 -8.649 1.00 0.00 H new ATOM 376 N THR A 29 -4.579 4.100 -5.106 1.00 0.00 N ATOM 377 CA THR A 29 -3.883 5.381 -5.100 1.00 0.00 C ATOM 378 C THR A 29 -3.124 5.589 -3.794 1.00 0.00 C ATOM 379 O THR A 29 -1.913 5.806 -3.799 1.00 0.00 O ATOM 380 CB THR A 29 -4.862 6.553 -5.304 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.686 6.310 -6.449 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.109 7.862 -5.483 1.00 0.00 C ATOM 0 H THR A 29 -5.542 4.145 -5.438 1.00 0.00 H new ATOM 0 HA THR A 29 -3.175 5.360 -5.929 1.00 0.00 H new ATOM 0 HB THR A 29 -5.489 6.632 -4.416 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.306 7.059 -6.570 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.821 8.675 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.506 8.059 -4.597 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.459 7.792 -6.355 1.00 0.00 H new ATOM 390 N GLN A 30 -3.845 5.521 -2.679 1.00 0.00 N ATOM 391 CA GLN A 30 -3.237 5.702 -1.366 1.00 0.00 C ATOM 392 C GLN A 30 -2.016 4.803 -1.203 1.00 0.00 C ATOM 393 O GLN A 30 -1.004 5.210 -0.631 1.00 0.00 O ATOM 394 CB GLN A 30 -4.256 5.404 -0.264 1.00 0.00 C ATOM 395 CG GLN A 30 -5.480 6.304 -0.308 1.00 0.00 C ATOM 396 CD GLN A 30 -5.183 7.715 0.162 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.076 8.222 -0.020 1.00 0.00 O ATOM 398 NE2 GLN A 30 -6.174 8.357 0.770 1.00 0.00 N ATOM 0 H GLN A 30 -4.849 5.342 -2.659 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.915 6.740 -1.282 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.576 4.365 -0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.771 5.511 0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.865 6.338 -1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.265 5.875 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.076 7.898 0.899 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.034 9.309 1.107 1.00 0.00 H new ATOM 407 N HIS A 31 -2.118 3.577 -1.707 1.00 0.00 N ATOM 408 CA HIS A 31 -1.021 2.620 -1.617 1.00 0.00 C ATOM 409 C HIS A 31 0.128 3.022 -2.537 1.00 0.00 C ATOM 410 O HIS A 31 1.289 2.715 -2.266 1.00 0.00 O ATOM 411 CB HIS A 31 -1.510 1.217 -1.976 1.00 0.00 C ATOM 412 CG HIS A 31 -0.436 0.331 -2.528 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.650 -0.087 -1.787 1.00 0.00 N ATOM 414 CD2 HIS A 31 -0.285 -0.218 -3.756 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.422 -0.853 -2.536 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.877 -0.949 -3.735 1.00 0.00 N ATOM 0 H HIS A 31 -2.949 3.223 -2.182 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.657 2.618 -0.590 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.933 0.750 -1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.314 1.298 -2.707 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.829 0.157 -0.813 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.954 -0.103 -4.596 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.343 -1.321 -2.221 1.00 0.00 H new ATOM 424 N TRP A 32 -0.204 3.709 -3.624 1.00 0.00 N ATOM 425 CA TRP A 32 0.801 4.152 -4.584 1.00 0.00 C ATOM 426 C TRP A 32 1.624 5.304 -4.018 1.00 0.00 C ATOM 427 O TRP A 32 2.690 5.632 -4.540 1.00 0.00 O ATOM 428 CB TRP A 32 0.132 4.581 -5.891 1.00 0.00 C ATOM 429 CG TRP A 32 -0.165 3.434 -6.809 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.727 2.236 -6.470 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.085 3.377 -8.218 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.841 1.438 -7.582 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.351 2.115 -8.668 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.632 4.270 -9.143 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.254 1.727 -10.001 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.728 3.883 -10.466 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.286 2.621 -10.886 1.00 0.00 C ATOM 0 H TRP A 32 -1.160 3.971 -3.863 1.00 0.00 H new ATOM 0 HA TRP A 32 1.471 3.316 -4.784 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.797 5.103 -5.661 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.779 5.292 -6.406 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.036 1.957 -5.474 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.228 0.494 -7.597 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.974 5.245 -8.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.593 0.754 -10.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.151 4.565 -11.189 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.373 2.349 -11.927 1.00 0.00 H new ATOM 448 N ILE A 33 1.123 5.914 -2.949 1.00 0.00 N ATOM 449 CA ILE A 33 1.814 7.029 -2.312 1.00 0.00 C ATOM 450 C ILE A 33 3.212 6.622 -1.858 1.00 0.00 C ATOM 451 O ILE A 33 4.187 7.336 -2.094 1.00 0.00 O ATOM 452 CB ILE A 33 1.027 7.560 -1.100 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.340 8.085 -1.542 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.817 8.652 -0.394 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.259 9.270 -2.479 1.00 0.00 C ATOM 0 H ILE A 33 0.242 5.655 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 33 1.893 7.820 -3.058 1.00 0.00 H new ATOM 0 HB ILE A 33 0.870 6.740 -0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.887 7.281 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.914 8.369 -0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.248 9.018 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.769 8.248 -0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.001 9.474 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.265 9.589 -2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.260 10.091 -1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.287 8.986 -3.379 1.00 0.00 H new ATOM 467 N THR A 34 3.304 5.467 -1.206 1.00 0.00 N ATOM 468 CA THR A 34 4.582 4.963 -0.719 1.00 0.00 C ATOM 469 C THR A 34 5.586 4.820 -1.857 1.00 0.00 C ATOM 470 O THR A 34 6.786 4.669 -1.625 1.00 0.00 O ATOM 471 CB THR A 34 4.419 3.601 -0.019 1.00 0.00 C ATOM 472 OG1 THR A 34 5.595 3.296 0.739 1.00 0.00 O ATOM 473 CG2 THR A 34 4.164 2.498 -1.034 1.00 0.00 C ATOM 0 H THR A 34 2.508 4.863 -1.003 1.00 0.00 H new ATOM 0 HA THR A 34 4.955 5.691 0.002 1.00 0.00 H new ATOM 0 HB THR A 34 3.561 3.662 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.380 3.676 0.292 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.052 1.546 -0.516 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.252 2.718 -1.589 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.004 2.438 -1.725 1.00 0.00 H new ATOM 481 N HIS A 35 5.088 4.868 -3.089 1.00 0.00 N ATOM 482 CA HIS A 35 5.943 4.745 -4.264 1.00 0.00 C ATOM 483 C HIS A 35 6.403 6.117 -4.748 1.00 0.00 C ATOM 484 O HIS A 35 6.988 6.244 -5.824 1.00 0.00 O ATOM 485 CB HIS A 35 5.202 4.018 -5.386 1.00 0.00 C ATOM 486 CG HIS A 35 4.775 2.629 -5.021 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.553 1.778 -4.265 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.643 1.946 -5.310 1.00 0.00 C ATOM 489 CE1 HIS A 35 4.918 0.630 -4.107 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.757 0.706 -4.731 1.00 0.00 N ATOM 0 H HIS A 35 4.097 4.991 -3.299 1.00 0.00 H new ATOM 0 HA HIS A 35 6.822 4.165 -3.984 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.322 4.598 -5.665 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.845 3.972 -6.265 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.474 2.000 -3.887 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.806 2.309 -5.888 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.286 -0.225 -3.560 1.00 0.00 H new ATOM 498 N THR A 36 6.133 7.143 -3.946 1.00 0.00 N ATOM 499 CA THR A 36 6.517 8.505 -4.293 1.00 0.00 C ATOM 500 C THR A 36 6.304 9.453 -3.118 1.00 0.00 C ATOM 501 O THR A 36 5.170 9.802 -2.788 1.00 0.00 O ATOM 502 CB THR A 36 5.720 9.022 -5.506 1.00 0.00 C ATOM 503 OG1 THR A 36 5.891 10.438 -5.638 1.00 0.00 O ATOM 504 CG2 THR A 36 4.242 8.696 -5.361 1.00 0.00 C ATOM 0 H THR A 36 5.650 7.056 -3.052 1.00 0.00 H new ATOM 0 HA THR A 36 7.576 8.479 -4.548 1.00 0.00 H new ATOM 0 HB THR A 36 6.099 8.526 -6.400 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.382 10.758 -6.412 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.700 9.071 -6.229 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.113 7.616 -5.291 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.852 9.167 -4.459 1.00 0.00 H new ATOM 512 N ARG A 37 7.400 9.867 -2.491 1.00 0.00 N ATOM 513 CA ARG A 37 7.332 10.774 -1.352 1.00 0.00 C ATOM 514 C ARG A 37 8.291 11.947 -1.533 1.00 0.00 C ATOM 515 O ARG A 37 8.936 12.078 -2.572 1.00 0.00 O ATOM 516 CB ARG A 37 7.660 10.028 -0.058 1.00 0.00 C ATOM 517 CG ARG A 37 6.445 9.408 0.613 1.00 0.00 C ATOM 518 CD ARG A 37 5.650 10.444 1.393 1.00 0.00 C ATOM 519 NE ARG A 37 4.850 9.835 2.452 1.00 0.00 N ATOM 520 CZ ARG A 37 3.865 10.465 3.083 1.00 0.00 C ATOM 521 NH1 ARG A 37 3.561 11.715 2.762 1.00 0.00 N ATOM 522 NH2 ARG A 37 3.182 9.845 4.036 1.00 0.00 N ATOM 0 H ARG A 37 8.346 9.589 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 37 6.316 11.164 -1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.385 9.243 -0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.136 10.718 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.806 8.950 -0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.766 8.612 1.285 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.333 11.173 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.996 10.988 0.711 1.00 0.00 H new ATOM 0 HE ARG A 37 5.059 8.874 2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.084 12.195 2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.804 12.197 3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.413 8.883 4.285 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.426 10.330 4.520 1.00 0.00 H new ATOM 536 N GLU A 38 8.378 12.796 -0.514 1.00 0.00 N ATOM 537 CA GLU A 38 9.257 13.958 -0.562 1.00 0.00 C ATOM 538 C GLU A 38 10.596 13.655 0.105 1.00 0.00 C ATOM 539 O GLU A 38 10.675 13.503 1.324 1.00 0.00 O ATOM 540 CB GLU A 38 8.594 15.156 0.121 1.00 0.00 C ATOM 541 CG GLU A 38 7.408 15.715 -0.648 1.00 0.00 C ATOM 542 CD GLU A 38 6.520 16.595 0.210 1.00 0.00 C ATOM 543 OE1 GLU A 38 7.036 17.196 1.175 1.00 0.00 O ATOM 544 OE2 GLU A 38 5.309 16.682 -0.083 1.00 0.00 O ATOM 0 H GLU A 38 7.851 12.701 0.354 1.00 0.00 H new ATOM 0 HA GLU A 38 9.439 14.201 -1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.264 14.859 1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.335 15.944 0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.770 16.291 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.818 14.891 -1.049 1.00 0.00 H new ATOM 551 N LYS A 39 11.647 13.569 -0.703 1.00 0.00 N ATOM 552 CA LYS A 39 12.984 13.285 -0.194 1.00 0.00 C ATOM 553 C LYS A 39 13.846 14.543 -0.199 1.00 0.00 C ATOM 554 O LYS A 39 13.702 15.420 -1.051 1.00 0.00 O ATOM 555 CB LYS A 39 13.650 12.193 -1.033 1.00 0.00 C ATOM 556 CG LYS A 39 13.062 10.811 -0.811 1.00 0.00 C ATOM 557 CD LYS A 39 13.572 10.188 0.478 1.00 0.00 C ATOM 558 CE LYS A 39 13.293 8.693 0.523 1.00 0.00 C ATOM 559 NZ LYS A 39 11.878 8.403 0.885 1.00 0.00 N ATOM 0 H LYS A 39 11.599 13.692 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 39 12.888 12.936 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.560 12.452 -2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.715 12.167 -0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.975 10.878 -0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.316 10.167 -1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.644 10.362 0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.098 10.674 1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.517 8.253 -0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.957 8.221 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.729 7.374 0.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.671 8.801 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.245 8.831 0.180 1.00 0.00 H new ATOM 573 N PRO A 40 14.766 14.635 0.773 1.00 0.00 N ATOM 574 CA PRO A 40 15.671 15.781 0.900 1.00 0.00 C ATOM 575 C PRO A 40 16.707 15.829 -0.218 1.00 0.00 C ATOM 576 O PRO A 40 17.330 16.863 -0.456 1.00 0.00 O ATOM 577 CB PRO A 40 16.353 15.546 2.251 1.00 0.00 C ATOM 578 CG PRO A 40 16.279 14.073 2.461 1.00 0.00 C ATOM 579 CD PRO A 40 14.993 13.628 1.823 1.00 0.00 C ATOM 0 HA PRO A 40 15.138 16.730 0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.386 15.893 2.239 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.845 16.086 3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.134 13.571 2.008 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.292 13.829 3.523 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.078 12.625 1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.174 13.606 2.542 1.00 0.00 H new ATOM 587 N SER A 41 16.884 14.703 -0.902 1.00 0.00 N ATOM 588 CA SER A 41 17.847 14.616 -1.994 1.00 0.00 C ATOM 589 C SER A 41 19.071 15.481 -1.709 1.00 0.00 C ATOM 590 O SER A 41 19.475 16.297 -2.537 1.00 0.00 O ATOM 591 CB SER A 41 17.198 15.048 -3.310 1.00 0.00 C ATOM 592 OG SER A 41 16.537 16.294 -3.168 1.00 0.00 O ATOM 0 H SER A 41 16.374 13.839 -0.720 1.00 0.00 H new ATOM 0 HA SER A 41 18.169 13.578 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.959 15.123 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.485 14.290 -3.634 1.00 0.00 H new ATOM 0 HG SER A 41 16.132 16.549 -4.023 1.00 0.00 H new ATOM 598 N GLY A 42 19.657 15.297 -0.530 1.00 0.00 N ATOM 599 CA GLY A 42 20.829 16.067 -0.156 1.00 0.00 C ATOM 600 C GLY A 42 21.301 15.758 1.251 1.00 0.00 C ATOM 601 O GLY A 42 21.006 14.701 1.809 1.00 0.00 O ATOM 0 H GLY A 42 19.341 14.629 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.635 15.861 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.602 17.130 -0.234 1.00 0.00 H new ATOM 605 N PRO A 43 22.053 16.695 1.847 1.00 0.00 N ATOM 606 CA PRO A 43 22.584 16.539 3.204 1.00 0.00 C ATOM 607 C PRO A 43 21.491 16.604 4.265 1.00 0.00 C ATOM 608 O PRO A 43 20.714 17.557 4.312 1.00 0.00 O ATOM 609 CB PRO A 43 23.541 17.725 3.349 1.00 0.00 C ATOM 610 CG PRO A 43 23.025 18.747 2.396 1.00 0.00 C ATOM 611 CD PRO A 43 22.444 17.979 1.241 1.00 0.00 C ATOM 0 HA PRO A 43 23.061 15.569 3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.549 18.105 4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.565 17.439 3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.269 19.374 2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.824 19.409 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.588 18.495 0.805 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.173 17.841 0.443 1.00 0.00 H new ATOM 619 N SER A 44 21.437 15.583 5.115 1.00 0.00 N ATOM 620 CA SER A 44 20.436 15.523 6.174 1.00 0.00 C ATOM 621 C SER A 44 21.068 15.797 7.535 1.00 0.00 C ATOM 622 O SER A 44 22.291 15.817 7.672 1.00 0.00 O ATOM 623 CB SER A 44 19.754 14.153 6.183 1.00 0.00 C ATOM 624 OG SER A 44 18.702 14.102 5.235 1.00 0.00 O ATOM 0 H SER A 44 22.074 14.787 5.091 1.00 0.00 H new ATOM 0 HA SER A 44 19.689 16.292 5.978 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.486 13.377 5.961 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.361 13.945 7.178 1.00 0.00 H new ATOM 0 HG SER A 44 18.283 13.216 5.259 1.00 0.00 H new ATOM 630 N SER A 45 20.224 16.009 8.540 1.00 0.00 N ATOM 631 CA SER A 45 20.699 16.287 9.891 1.00 0.00 C ATOM 632 C SER A 45 21.564 15.142 10.409 1.00 0.00 C ATOM 633 O SER A 45 21.077 14.036 10.639 1.00 0.00 O ATOM 634 CB SER A 45 19.515 16.513 10.834 1.00 0.00 C ATOM 635 OG SER A 45 18.795 17.680 10.476 1.00 0.00 O ATOM 0 H SER A 45 19.209 15.994 8.445 1.00 0.00 H new ATOM 0 HA SER A 45 21.306 17.192 9.857 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.852 15.649 10.804 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.874 16.603 11.859 1.00 0.00 H new ATOM 0 HG SER A 45 18.043 17.802 11.092 1.00 0.00 H new ATOM 641 N GLY A 46 22.852 15.416 10.589 1.00 0.00 N ATOM 642 CA GLY A 46 23.766 14.400 11.078 1.00 0.00 C ATOM 643 C GLY A 46 25.145 14.956 11.375 1.00 0.00 C ATOM 644 O GLY A 46 26.042 14.806 10.547 1.00 0.00 O ATOM 0 H GLY A 46 23.279 16.324 10.405 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.356 13.952 11.983 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.850 13.604 10.338 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.676 -0.976 -4.789 1.00 0.00 ZN