USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 486 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 45 HIS HD1 : A 45 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A 401 ZNZN :(H bumps) 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 SER OG : rot 31:sc= 0.41 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -2.73 K(o=-2.7,f=-4.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.8!) USER MOD Single : A 22 GLN : amide:sc= -4.31! C(o=-4.3!,f=-6.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.429 F(o=-1.1,f=-0.43) USER MOD Single : A 30 GLN : amide:sc= -2.02 X(o=-2,f=-1.6!) USER MOD Single : A 34 SER OG : rot -106:sc= 1.29 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -116:sc= -2.77! (180deg=-5.89!) USER MOD Single : A 50 GLN : amide:sc= -0.6 K(o=-0.6,f=-3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-6.3!) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot -57:sc= 0.0463 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.604 -41.098 -2.764 1.00 0.00 N ATOM 2 CA GLY A 1 3.514 -39.660 -2.589 1.00 0.00 C ATOM 3 C GLY A 1 4.835 -38.962 -2.847 1.00 0.00 C ATOM 4 O GLY A 1 5.886 -39.423 -2.402 1.00 0.00 O ATOM 0 H1 GLY A 1 2.676 -41.529 -2.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.894 -41.311 -3.740 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.306 -41.485 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.758 -39.261 -3.265 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.182 -39.440 -1.574 1.00 0.00 H new ATOM 8 N SER A 2 4.782 -37.847 -3.569 1.00 0.00 N ATOM 9 CA SER A 2 5.984 -37.086 -3.890 1.00 0.00 C ATOM 10 C SER A 2 5.820 -35.620 -3.499 1.00 0.00 C ATOM 11 O SER A 2 5.199 -34.840 -4.221 1.00 0.00 O ATOM 12 CB SER A 2 6.298 -37.196 -5.383 1.00 0.00 C ATOM 13 OG SER A 2 6.403 -38.551 -5.784 1.00 0.00 O ATOM 0 H SER A 2 3.920 -37.451 -3.943 1.00 0.00 H new ATOM 0 HA SER A 2 6.813 -37.505 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.516 -36.703 -5.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.231 -36.676 -5.601 1.00 0.00 H new ATOM 0 HG SER A 2 6.602 -38.594 -6.743 1.00 0.00 H new ATOM 19 N SER A 3 6.381 -35.254 -2.352 1.00 0.00 N ATOM 20 CA SER A 3 6.295 -33.883 -1.862 1.00 0.00 C ATOM 21 C SER A 3 7.518 -33.528 -1.021 1.00 0.00 C ATOM 22 O SER A 3 7.901 -34.270 -0.117 1.00 0.00 O ATOM 23 CB SER A 3 5.022 -33.694 -1.035 1.00 0.00 C ATOM 24 OG SER A 3 4.776 -32.321 -0.784 1.00 0.00 O ATOM 0 H SER A 3 6.900 -35.887 -1.744 1.00 0.00 H new ATOM 0 HA SER A 3 6.263 -33.217 -2.724 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.173 -34.128 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.116 -34.229 -0.090 1.00 0.00 H new ATOM 0 HG SER A 3 3.956 -32.227 -0.255 1.00 0.00 H new ATOM 30 N GLY A 4 8.128 -32.387 -1.328 1.00 0.00 N ATOM 31 CA GLY A 4 9.302 -31.953 -0.593 1.00 0.00 C ATOM 32 C GLY A 4 9.186 -30.521 -0.109 1.00 0.00 C ATOM 33 O GLY A 4 8.192 -29.847 -0.377 1.00 0.00 O ATOM 0 H GLY A 4 7.830 -31.756 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.455 -32.611 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.181 -32.048 -1.230 1.00 0.00 H new ATOM 37 N SER A 5 10.204 -30.057 0.609 1.00 0.00 N ATOM 38 CA SER A 5 10.209 -28.697 1.137 1.00 0.00 C ATOM 39 C SER A 5 11.593 -28.070 1.007 1.00 0.00 C ATOM 40 O SER A 5 12.577 -28.596 1.528 1.00 0.00 O ATOM 41 CB SER A 5 9.771 -28.695 2.602 1.00 0.00 C ATOM 42 OG SER A 5 8.366 -28.544 2.714 1.00 0.00 O ATOM 0 H SER A 5 11.035 -30.602 0.838 1.00 0.00 H new ATOM 0 HA SER A 5 9.504 -28.104 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.079 -29.626 3.078 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.271 -27.885 3.133 1.00 0.00 H new ATOM 0 HG SER A 5 8.111 -28.548 3.660 1.00 0.00 H new ATOM 48 N SER A 6 11.662 -26.941 0.308 1.00 0.00 N ATOM 49 CA SER A 6 12.926 -26.242 0.106 1.00 0.00 C ATOM 50 C SER A 6 13.137 -25.179 1.180 1.00 0.00 C ATOM 51 O SER A 6 14.176 -25.142 1.836 1.00 0.00 O ATOM 52 CB SER A 6 12.959 -25.596 -1.280 1.00 0.00 C ATOM 53 OG SER A 6 14.292 -25.402 -1.720 1.00 0.00 O ATOM 0 H SER A 6 10.857 -26.491 -0.128 1.00 0.00 H new ATOM 0 HA SER A 6 13.732 -26.972 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.426 -26.227 -1.991 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.439 -24.638 -1.251 1.00 0.00 H new ATOM 0 HG SER A 6 14.286 -24.989 -2.609 1.00 0.00 H new ATOM 59 N GLY A 7 12.140 -24.316 1.353 1.00 0.00 N ATOM 60 CA GLY A 7 12.235 -23.263 2.348 1.00 0.00 C ATOM 61 C GLY A 7 11.428 -22.037 1.973 1.00 0.00 C ATOM 62 O GLY A 7 11.967 -20.934 1.884 1.00 0.00 O ATOM 0 H GLY A 7 11.269 -24.327 0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.888 -23.643 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 13.280 -22.981 2.476 1.00 0.00 H new ATOM 66 N SER A 8 10.131 -22.229 1.752 1.00 0.00 N ATOM 67 CA SER A 8 9.248 -21.130 1.379 1.00 0.00 C ATOM 68 C SER A 8 7.786 -21.562 1.440 1.00 0.00 C ATOM 69 O SER A 8 7.389 -22.535 0.799 1.00 0.00 O ATOM 70 CB SER A 8 9.586 -20.631 -0.027 1.00 0.00 C ATOM 71 OG SER A 8 9.222 -21.586 -1.009 1.00 0.00 O ATOM 0 H SER A 8 9.669 -23.135 1.825 1.00 0.00 H new ATOM 0 HA SER A 8 9.399 -20.318 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.066 -19.692 -0.218 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.654 -20.423 -0.096 1.00 0.00 H new ATOM 0 HG SER A 8 8.446 -22.097 -0.697 1.00 0.00 H new ATOM 77 N ARG A 9 6.992 -20.832 2.215 1.00 0.00 N ATOM 78 CA ARG A 9 5.574 -21.140 2.362 1.00 0.00 C ATOM 79 C ARG A 9 4.720 -19.901 2.113 1.00 0.00 C ATOM 80 O ARG A 9 4.858 -18.891 2.803 1.00 0.00 O ATOM 81 CB ARG A 9 5.293 -21.694 3.760 1.00 0.00 C ATOM 82 CG ARG A 9 5.664 -20.737 4.881 1.00 0.00 C ATOM 83 CD ARG A 9 5.437 -21.364 6.247 1.00 0.00 C ATOM 84 NE ARG A 9 4.016 -21.510 6.553 1.00 0.00 N ATOM 85 CZ ARG A 9 3.548 -22.305 7.508 1.00 0.00 C ATOM 86 NH1 ARG A 9 4.383 -23.022 8.248 1.00 0.00 N ATOM 87 NH2 ARG A 9 2.241 -22.385 7.726 1.00 0.00 N ATOM 0 H ARG A 9 7.306 -20.023 2.751 1.00 0.00 H new ATOM 0 HA ARG A 9 5.313 -21.895 1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.234 -21.939 3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.845 -22.625 3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.710 -20.447 4.782 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.071 -19.826 4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.918 -22.342 6.281 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.911 -20.749 7.012 1.00 0.00 H new ATOM 0 HE ARG A 9 3.347 -20.972 6.003 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.388 -22.964 8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.020 -23.632 8.981 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.595 -21.835 7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.883 -22.996 8.460 1.00 0.00 H new ATOM 101 N SER A 10 3.838 -19.986 1.122 1.00 0.00 N ATOM 102 CA SER A 10 2.964 -18.870 0.779 1.00 0.00 C ATOM 103 C SER A 10 1.961 -18.602 1.896 1.00 0.00 C ATOM 104 O SER A 10 1.054 -19.399 2.137 1.00 0.00 O ATOM 105 CB SER A 10 2.224 -19.158 -0.529 1.00 0.00 C ATOM 106 OG SER A 10 1.324 -18.110 -0.847 1.00 0.00 O ATOM 0 H SER A 10 3.710 -20.816 0.543 1.00 0.00 H new ATOM 0 HA SER A 10 3.583 -17.982 0.650 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.944 -19.282 -1.338 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.678 -20.097 -0.442 1.00 0.00 H new ATOM 0 HG SER A 10 0.865 -18.317 -1.688 1.00 0.00 H new ATOM 112 N LYS A 11 2.131 -17.473 2.577 1.00 0.00 N ATOM 113 CA LYS A 11 1.241 -17.096 3.669 1.00 0.00 C ATOM 114 C LYS A 11 -0.193 -16.940 3.173 1.00 0.00 C ATOM 115 O LYS A 11 -1.131 -17.443 3.791 1.00 0.00 O ATOM 116 CB LYS A 11 1.714 -15.791 4.313 1.00 0.00 C ATOM 117 CG LYS A 11 0.720 -15.204 5.299 1.00 0.00 C ATOM 118 CD LYS A 11 0.935 -15.750 6.701 1.00 0.00 C ATOM 119 CE LYS A 11 0.155 -17.036 6.924 1.00 0.00 C ATOM 120 NZ LYS A 11 0.057 -17.382 8.369 1.00 0.00 N ATOM 0 H LYS A 11 2.877 -16.803 2.392 1.00 0.00 H new ATOM 0 HA LYS A 11 1.265 -17.891 4.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.659 -15.970 4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.911 -15.059 3.529 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.817 -14.118 5.312 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.295 -15.430 4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.997 -15.935 6.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.627 -15.005 7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.847 -16.930 6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.639 -17.852 6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.482 -18.265 8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.012 -17.508 8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.428 -16.615 8.878 1.00 0.00 H new ATOM 134 N GLN A 12 -0.355 -16.241 2.054 1.00 0.00 N ATOM 135 CA GLN A 12 -1.675 -16.020 1.476 1.00 0.00 C ATOM 136 C GLN A 12 -2.359 -17.345 1.158 1.00 0.00 C ATOM 137 O GLN A 12 -1.947 -18.067 0.250 1.00 0.00 O ATOM 138 CB GLN A 12 -1.563 -15.173 0.207 1.00 0.00 C ATOM 139 CG GLN A 12 -2.902 -14.668 -0.307 1.00 0.00 C ATOM 140 CD GLN A 12 -3.541 -13.658 0.626 1.00 0.00 C ATOM 141 OE1 GLN A 12 -3.796 -13.949 1.795 1.00 0.00 O ATOM 142 NE2 GLN A 12 -3.804 -12.462 0.113 1.00 0.00 N ATOM 0 H GLN A 12 0.411 -15.818 1.530 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.280 -15.487 2.209 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.914 -14.320 0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.083 -15.764 -0.573 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.763 -14.214 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.578 -15.513 -0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.576 -12.264 -0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.234 -11.742 0.693 1.00 0.00 H new ATOM 151 N LYS A 13 -3.407 -17.660 1.913 1.00 0.00 N ATOM 152 CA LYS A 13 -4.150 -18.898 1.712 1.00 0.00 C ATOM 153 C LYS A 13 -5.295 -18.692 0.726 1.00 0.00 C ATOM 154 O LYS A 13 -5.457 -19.461 -0.222 1.00 0.00 O ATOM 155 CB LYS A 13 -4.698 -19.410 3.046 1.00 0.00 C ATOM 156 CG LYS A 13 -5.560 -20.653 2.913 1.00 0.00 C ATOM 157 CD LYS A 13 -5.533 -21.489 4.181 1.00 0.00 C ATOM 158 CE LYS A 13 -6.284 -20.807 5.315 1.00 0.00 C ATOM 159 NZ LYS A 13 -7.727 -21.171 5.323 1.00 0.00 N ATOM 0 H LYS A 13 -3.760 -17.074 2.670 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.466 -19.639 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.863 -19.627 3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.284 -18.620 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.587 -20.363 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.208 -21.253 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.977 -22.465 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.500 -21.664 4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.834 -21.086 6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.183 -19.726 5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.203 -20.686 6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.163 -20.882 4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.825 -22.200 5.440 1.00 0.00 H new ATOM 173 N SER A 14 -6.086 -17.649 0.955 1.00 0.00 N ATOM 174 CA SER A 14 -7.218 -17.343 0.087 1.00 0.00 C ATOM 175 C SER A 14 -7.369 -15.836 -0.098 1.00 0.00 C ATOM 176 O SER A 14 -6.945 -15.050 0.749 1.00 0.00 O ATOM 177 CB SER A 14 -8.506 -17.928 0.669 1.00 0.00 C ATOM 178 OG SER A 14 -9.482 -18.117 -0.341 1.00 0.00 O ATOM 0 H SER A 14 -5.964 -17.002 1.734 1.00 0.00 H new ATOM 0 HA SER A 14 -7.030 -17.794 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.290 -18.880 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.897 -17.261 1.437 1.00 0.00 H new ATOM 0 HG SER A 14 -10.295 -18.493 0.056 1.00 0.00 H new ATOM 184 N ARG A 15 -7.975 -15.441 -1.213 1.00 0.00 N ATOM 185 CA ARG A 15 -8.181 -14.029 -1.511 1.00 0.00 C ATOM 186 C ARG A 15 -9.449 -13.510 -0.838 1.00 0.00 C ATOM 187 O ARG A 15 -10.193 -12.721 -1.419 1.00 0.00 O ATOM 188 CB ARG A 15 -8.269 -13.813 -3.023 1.00 0.00 C ATOM 189 CG ARG A 15 -6.974 -14.118 -3.758 1.00 0.00 C ATOM 190 CD ARG A 15 -6.947 -13.465 -5.132 1.00 0.00 C ATOM 191 NE ARG A 15 -6.008 -14.127 -6.033 1.00 0.00 N ATOM 192 CZ ARG A 15 -6.111 -14.093 -7.357 1.00 0.00 C ATOM 193 NH1 ARG A 15 -7.108 -13.432 -7.930 1.00 0.00 N ATOM 194 NH2 ARG A 15 -5.217 -14.720 -8.110 1.00 0.00 N ATOM 0 H ARG A 15 -8.332 -16.079 -1.925 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.329 -13.473 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.062 -14.442 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.553 -12.779 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.128 -13.764 -3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.860 -15.197 -3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.946 -13.492 -5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.672 -12.415 -5.029 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.230 -14.644 -5.623 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.797 -12.949 -7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.186 -13.407 -8.947 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.449 -15.229 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.298 -14.693 -9.126 1.00 0.00 H new ATOM 208 N ARG A 16 -9.687 -13.960 0.390 1.00 0.00 N ATOM 209 CA ARG A 16 -10.865 -13.543 1.141 1.00 0.00 C ATOM 210 C ARG A 16 -10.463 -12.837 2.433 1.00 0.00 C ATOM 211 O ARG A 16 -11.084 -11.852 2.832 1.00 0.00 O ATOM 212 CB ARG A 16 -11.746 -14.752 1.461 1.00 0.00 C ATOM 213 CG ARG A 16 -13.111 -14.380 2.018 1.00 0.00 C ATOM 214 CD ARG A 16 -14.152 -15.440 1.695 1.00 0.00 C ATOM 215 NE ARG A 16 -15.254 -15.434 2.653 1.00 0.00 N ATOM 216 CZ ARG A 16 -15.109 -15.721 3.942 1.00 0.00 C ATOM 217 NH1 ARG A 16 -13.915 -16.034 4.425 1.00 0.00 N ATOM 218 NH2 ARG A 16 -16.161 -15.694 4.752 1.00 0.00 N ATOM 0 H ARG A 16 -9.080 -14.613 0.886 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.430 -12.843 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.881 -15.342 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.230 -15.387 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.042 -14.253 3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.425 -13.422 1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -14.543 -15.270 0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.680 -16.423 1.691 1.00 0.00 H new ATOM 0 HE ARG A 16 -16.186 -15.196 2.314 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -13.104 -16.055 3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.807 -16.254 5.415 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.081 -15.453 4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.049 -15.915 5.742 1.00 0.00 H new ATOM 232 N ARG A 17 -9.422 -13.348 3.082 1.00 0.00 N ATOM 233 CA ARG A 17 -8.939 -12.768 4.329 1.00 0.00 C ATOM 234 C ARG A 17 -7.578 -12.107 4.130 1.00 0.00 C ATOM 235 O ARG A 17 -6.747 -12.591 3.360 1.00 0.00 O ATOM 236 CB ARG A 17 -8.842 -13.844 5.413 1.00 0.00 C ATOM 237 CG ARG A 17 -10.168 -14.518 5.722 1.00 0.00 C ATOM 238 CD ARG A 17 -10.186 -15.092 7.130 1.00 0.00 C ATOM 239 NE ARG A 17 -11.192 -16.140 7.281 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.359 -16.844 8.395 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.590 -16.613 9.450 1.00 0.00 N ATOM 242 NH2 ARG A 17 -12.296 -17.781 8.455 1.00 0.00 N ATOM 0 H ARG A 17 -8.897 -14.163 2.765 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.651 -12.006 4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.124 -14.601 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.451 -13.394 6.326 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.978 -13.797 5.611 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.349 -15.315 5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.202 -15.496 7.369 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.385 -14.293 7.845 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.800 -16.342 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.868 -15.893 9.407 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.720 -17.155 10.304 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.889 -17.962 7.645 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.423 -18.321 9.311 1.00 0.00 H new ATOM 256 N CYS A 18 -7.357 -10.998 4.828 1.00 0.00 N ATOM 257 CA CYS A 18 -6.099 -10.269 4.728 1.00 0.00 C ATOM 258 C CYS A 18 -4.913 -11.230 4.723 1.00 0.00 C ATOM 259 O CYS A 18 -5.054 -12.409 5.048 1.00 0.00 O ATOM 260 CB CYS A 18 -5.964 -9.281 5.889 1.00 0.00 C ATOM 261 SG CYS A 18 -4.614 -8.075 5.686 1.00 0.00 S ATOM 0 H CYS A 18 -8.034 -10.585 5.469 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.101 -9.717 3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.904 -8.742 6.004 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.802 -9.840 6.811 1.00 0.00 H new ATOM 266 N PHE A 19 -3.744 -10.716 4.353 1.00 0.00 N ATOM 267 CA PHE A 19 -2.533 -11.527 4.305 1.00 0.00 C ATOM 268 C PHE A 19 -1.643 -11.248 5.512 1.00 0.00 C ATOM 269 O PHE A 19 -0.624 -11.909 5.710 1.00 0.00 O ATOM 270 CB PHE A 19 -1.761 -11.252 3.013 1.00 0.00 C ATOM 271 CG PHE A 19 -0.280 -11.468 3.143 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.502 -10.581 3.864 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.329 -12.559 2.544 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.865 -10.777 3.984 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.692 -12.760 2.661 1.00 0.00 C ATOM 276 CZ PHE A 19 2.460 -11.868 3.383 1.00 0.00 C ATOM 0 H PHE A 19 -3.610 -9.742 4.082 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.827 -12.576 4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.147 -11.898 2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.944 -10.224 2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.042 -9.727 4.338 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.268 -13.260 1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.464 -10.077 4.548 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.155 -13.613 2.188 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.525 -12.024 3.477 1.00 0.00 H new ATOM 286 N GLN A 20 -2.037 -10.265 6.315 1.00 0.00 N ATOM 287 CA GLN A 20 -1.274 -9.897 7.503 1.00 0.00 C ATOM 288 C GLN A 20 -2.081 -10.157 8.770 1.00 0.00 C ATOM 289 O GLN A 20 -1.556 -10.668 9.760 1.00 0.00 O ATOM 290 CB GLN A 20 -0.866 -8.425 7.436 1.00 0.00 C ATOM 291 CG GLN A 20 0.397 -8.108 8.221 1.00 0.00 C ATOM 292 CD GLN A 20 1.643 -8.686 7.580 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.600 -9.749 6.960 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.763 -7.988 7.727 1.00 0.00 N ATOM 0 H GLN A 20 -2.879 -9.709 6.165 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.376 -10.514 7.534 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.716 -8.145 6.393 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.683 -7.812 7.816 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.505 -7.027 8.307 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.299 -8.500 9.233 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.753 -7.112 8.249 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.633 -8.328 7.318 1.00 0.00 H new ATOM 303 N CYS A 21 -3.361 -9.801 8.734 1.00 0.00 N ATOM 304 CA CYS A 21 -4.242 -9.994 9.879 1.00 0.00 C ATOM 305 C CYS A 21 -5.280 -11.074 9.591 1.00 0.00 C ATOM 306 O CYS A 21 -6.029 -11.481 10.479 1.00 0.00 O ATOM 307 CB CYS A 21 -4.942 -8.681 10.238 1.00 0.00 C ATOM 308 SG CYS A 21 -6.099 -8.084 8.965 1.00 0.00 S ATOM 0 H CYS A 21 -3.811 -9.377 7.923 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.633 -10.316 10.724 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.485 -8.815 11.173 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.187 -7.915 10.415 1.00 0.00 H new ATOM 313 N GLN A 22 -5.316 -11.535 8.345 1.00 0.00 N ATOM 314 CA GLN A 22 -6.263 -12.568 7.941 1.00 0.00 C ATOM 315 C GLN A 22 -7.679 -12.212 8.380 1.00 0.00 C ATOM 316 O GLN A 22 -8.402 -13.049 8.921 1.00 0.00 O ATOM 317 CB GLN A 22 -5.858 -13.920 8.531 1.00 0.00 C ATOM 318 CG GLN A 22 -4.624 -14.523 7.880 1.00 0.00 C ATOM 319 CD GLN A 22 -3.415 -13.611 7.962 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.192 -12.948 8.974 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.628 -13.573 6.893 1.00 0.00 N ATOM 0 H GLN A 22 -4.701 -11.210 7.599 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.246 -12.634 6.853 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.674 -13.800 9.599 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.690 -14.616 8.427 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.391 -15.473 8.362 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.840 -14.741 6.834 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.851 -14.140 6.075 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.800 -12.977 6.890 1.00 0.00 H new ATOM 330 N THR A 23 -8.069 -10.963 8.146 1.00 0.00 N ATOM 331 CA THR A 23 -9.398 -10.495 8.519 1.00 0.00 C ATOM 332 C THR A 23 -10.378 -10.642 7.360 1.00 0.00 C ATOM 333 O THR A 23 -10.004 -10.504 6.195 1.00 0.00 O ATOM 334 CB THR A 23 -9.369 -9.022 8.968 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.576 -8.700 9.669 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.208 -8.094 7.773 1.00 0.00 C ATOM 0 H THR A 23 -7.483 -10.257 7.700 1.00 0.00 H new ATOM 0 HA THR A 23 -9.729 -11.115 9.352 1.00 0.00 H new ATOM 0 HB THR A 23 -8.515 -8.885 9.632 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.549 -7.762 9.953 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.190 -7.059 8.116 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.274 -8.322 7.258 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.044 -8.235 7.088 1.00 0.00 H new ATOM 344 N LYS A 24 -11.635 -10.922 7.687 1.00 0.00 N ATOM 345 CA LYS A 24 -12.671 -11.086 6.674 1.00 0.00 C ATOM 346 C LYS A 24 -12.761 -9.852 5.782 1.00 0.00 C ATOM 347 O LYS A 24 -13.052 -8.752 6.254 1.00 0.00 O ATOM 348 CB LYS A 24 -14.025 -11.349 7.337 1.00 0.00 C ATOM 349 CG LYS A 24 -14.487 -10.221 8.244 1.00 0.00 C ATOM 350 CD LYS A 24 -15.402 -10.730 9.345 1.00 0.00 C ATOM 351 CE LYS A 24 -14.608 -11.242 10.537 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.494 -11.611 11.676 1.00 0.00 N ATOM 0 H LYS A 24 -11.961 -11.040 8.646 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.405 -11.942 6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.774 -11.511 6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.963 -12.269 7.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.620 -9.731 8.688 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.010 -9.469 7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.067 -9.928 9.667 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.032 -11.530 8.955 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.022 -12.110 10.237 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.902 -10.476 10.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.915 -11.955 12.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.035 -10.776 11.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.151 -12.360 11.376 1.00 0.00 H new ATOM 366 N LEU A 25 -12.510 -10.040 4.491 1.00 0.00 N ATOM 367 CA LEU A 25 -12.563 -8.942 3.533 1.00 0.00 C ATOM 368 C LEU A 25 -13.837 -9.011 2.697 1.00 0.00 C ATOM 369 O LEU A 25 -14.052 -9.968 1.954 1.00 0.00 O ATOM 370 CB LEU A 25 -11.337 -8.976 2.619 1.00 0.00 C ATOM 371 CG LEU A 25 -9.991 -9.194 3.310 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.943 -9.647 2.305 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.542 -7.923 4.016 1.00 0.00 C ATOM 0 H LEU A 25 -12.268 -10.943 4.084 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.566 -8.005 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.478 -9.769 1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.292 -8.036 2.069 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.110 -9.978 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.991 -9.797 2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.260 -10.583 1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.825 -8.886 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.582 -8.097 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.439 -7.119 3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.282 -7.642 4.765 1.00 0.00 H new ATOM 385 N GLU A 26 -14.678 -7.989 2.823 1.00 0.00 N ATOM 386 CA GLU A 26 -15.930 -7.933 2.077 1.00 0.00 C ATOM 387 C GLU A 26 -15.668 -7.926 0.574 1.00 0.00 C ATOM 388 O GLU A 26 -14.586 -7.546 0.123 1.00 0.00 O ATOM 389 CB GLU A 26 -16.730 -6.691 2.473 1.00 0.00 C ATOM 390 CG GLU A 26 -15.897 -5.421 2.525 1.00 0.00 C ATOM 391 CD GLU A 26 -16.711 -4.206 2.927 1.00 0.00 C ATOM 392 OE1 GLU A 26 -17.838 -4.049 2.412 1.00 0.00 O ATOM 393 OE2 GLU A 26 -16.220 -3.412 3.756 1.00 0.00 O ATOM 0 H GLU A 26 -14.515 -7.189 3.434 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.510 -8.823 2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -17.545 -6.552 1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.184 -6.858 3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.079 -5.556 3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.447 -5.245 1.548 1.00 0.00 H new ATOM 400 N LEU A 27 -16.664 -8.348 -0.196 1.00 0.00 N ATOM 401 CA LEU A 27 -16.543 -8.390 -1.649 1.00 0.00 C ATOM 402 C LEU A 27 -15.833 -7.147 -2.173 1.00 0.00 C ATOM 403 O LEU A 27 -14.935 -7.238 -3.011 1.00 0.00 O ATOM 404 CB LEU A 27 -17.926 -8.511 -2.293 1.00 0.00 C ATOM 405 CG LEU A 27 -18.550 -9.907 -2.285 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.762 -10.850 -3.181 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.621 -10.451 -0.865 1.00 0.00 C ATOM 0 H LEU A 27 -17.565 -8.666 0.161 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.948 -9.264 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.604 -7.829 -1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.854 -8.173 -3.327 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.565 -9.833 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.221 -11.838 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.764 -10.468 -4.202 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.735 -10.920 -2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.068 -11.445 -0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.616 -10.510 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -19.230 -9.788 -0.251 1.00 0.00 H new ATOM 419 N VAL A 28 -16.239 -5.984 -1.673 1.00 0.00 N ATOM 420 CA VAL A 28 -15.640 -4.721 -2.088 1.00 0.00 C ATOM 421 C VAL A 28 -14.170 -4.654 -1.689 1.00 0.00 C ATOM 422 O VAL A 28 -13.350 -4.075 -2.401 1.00 0.00 O ATOM 423 CB VAL A 28 -16.382 -3.519 -1.475 1.00 0.00 C ATOM 424 CG1 VAL A 28 -17.826 -3.484 -1.952 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.315 -3.570 0.044 1.00 0.00 C ATOM 0 H VAL A 28 -16.981 -5.890 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.722 -4.673 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 28 -15.892 -2.604 -1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -18.335 -2.628 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.848 -3.397 -3.038 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -18.331 -4.402 -1.651 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.844 -2.713 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -16.779 -4.490 0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -15.273 -3.543 0.363 1.00 0.00 H new ATOM 435 N GLN A 29 -13.844 -5.251 -0.547 1.00 0.00 N ATOM 436 CA GLN A 29 -12.472 -5.258 -0.053 1.00 0.00 C ATOM 437 C GLN A 29 -11.595 -6.177 -0.896 1.00 0.00 C ATOM 438 O GLN A 29 -10.666 -5.723 -1.564 1.00 0.00 O ATOM 439 CB GLN A 29 -12.437 -5.701 1.410 1.00 0.00 C ATOM 440 CG GLN A 29 -12.860 -4.614 2.385 1.00 0.00 C ATOM 441 CD GLN A 29 -11.890 -3.449 2.419 1.00 0.00 C ATOM 442 OE1 GLN A 29 -10.624 -3.741 2.695 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -12.273 -2.300 2.199 1.00 0.00 N flip ATOM 0 H GLN A 29 -14.511 -5.736 0.053 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.080 -4.244 -0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.091 -6.564 1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.427 -6.027 1.658 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.850 -4.250 2.110 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.944 -5.041 3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.255 -2.121 1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.608 -1.527 2.225 1.00 0.00 H new ATOM 452 N GLN A 30 -11.897 -7.471 -0.861 1.00 0.00 N ATOM 453 CA GLN A 30 -11.134 -8.454 -1.621 1.00 0.00 C ATOM 454 C GLN A 30 -10.633 -7.858 -2.932 1.00 0.00 C ATOM 455 O GLN A 30 -9.544 -8.191 -3.399 1.00 0.00 O ATOM 456 CB GLN A 30 -11.992 -9.689 -1.903 1.00 0.00 C ATOM 457 CG GLN A 30 -12.189 -10.583 -0.690 1.00 0.00 C ATOM 458 CD GLN A 30 -13.181 -11.701 -0.944 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.796 -12.844 -1.193 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.467 -11.376 -0.883 1.00 0.00 N ATOM 0 H GLN A 30 -12.664 -7.863 -0.315 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.271 -8.749 -1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.967 -9.368 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.528 -10.269 -2.700 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.230 -11.012 -0.400 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.535 -9.979 0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.741 -10.416 -0.673 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.181 -12.086 -1.046 1.00 0.00 H new ATOM 469 N GLU A 31 -11.434 -6.976 -3.521 1.00 0.00 N ATOM 470 CA GLU A 31 -11.071 -6.335 -4.779 1.00 0.00 C ATOM 471 C GLU A 31 -10.216 -5.095 -4.531 1.00 0.00 C ATOM 472 O GLU A 31 -9.135 -4.948 -5.102 1.00 0.00 O ATOM 473 CB GLU A 31 -12.328 -5.953 -5.564 1.00 0.00 C ATOM 474 CG GLU A 31 -12.985 -7.128 -6.268 1.00 0.00 C ATOM 475 CD GLU A 31 -11.984 -8.018 -6.978 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.651 -7.722 -8.145 1.00 0.00 O ATOM 477 OE2 GLU A 31 -11.533 -9.009 -6.368 1.00 0.00 O ATOM 0 H GLU A 31 -12.339 -6.689 -3.147 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.488 -7.046 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.048 -5.499 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.068 -5.196 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.538 -7.720 -5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.710 -6.754 -6.991 1.00 0.00 H new ATOM 484 N LEU A 32 -10.710 -4.205 -3.677 1.00 0.00 N ATOM 485 CA LEU A 32 -9.993 -2.977 -3.352 1.00 0.00 C ATOM 486 C LEU A 32 -8.694 -3.283 -2.614 1.00 0.00 C ATOM 487 O LEU A 32 -7.604 -3.006 -3.113 1.00 0.00 O ATOM 488 CB LEU A 32 -10.872 -2.059 -2.502 1.00 0.00 C ATOM 489 CG LEU A 32 -11.702 -1.027 -3.266 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.621 -1.714 -4.264 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.507 -0.169 -2.301 1.00 0.00 C ATOM 0 H LEU A 32 -11.604 -4.311 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.748 -2.472 -4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.550 -2.679 -1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.233 -1.530 -1.795 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.021 -0.378 -3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.204 -0.964 -4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.024 -2.284 -4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.295 -2.387 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.091 0.560 -2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.178 -0.804 -1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.829 0.353 -1.626 1.00 0.00 H new ATOM 503 N GLY A 33 -8.818 -3.859 -1.422 1.00 0.00 N ATOM 504 CA GLY A 33 -7.646 -4.195 -0.635 1.00 0.00 C ATOM 505 C GLY A 33 -6.515 -4.742 -1.483 1.00 0.00 C ATOM 506 O GLY A 33 -5.346 -4.446 -1.236 1.00 0.00 O ATOM 0 H GLY A 33 -9.709 -4.099 -0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.302 -3.307 -0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.919 -4.932 0.121 1.00 0.00 H new ATOM 510 N SER A 34 -6.863 -5.542 -2.486 1.00 0.00 N ATOM 511 CA SER A 34 -5.867 -6.136 -3.370 1.00 0.00 C ATOM 512 C SER A 34 -4.729 -5.157 -3.642 1.00 0.00 C ATOM 513 O SER A 34 -4.930 -3.942 -3.658 1.00 0.00 O ATOM 514 CB SER A 34 -6.515 -6.561 -4.689 1.00 0.00 C ATOM 515 OG SER A 34 -6.610 -5.468 -5.586 1.00 0.00 O ATOM 0 H SER A 34 -7.827 -5.794 -2.707 1.00 0.00 H new ATOM 0 HA SER A 34 -5.456 -7.016 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.930 -7.360 -5.145 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.509 -6.965 -4.496 1.00 0.00 H new ATOM 0 HG SER A 34 -7.541 -5.165 -5.635 1.00 0.00 H new ATOM 521 N CYS A 35 -3.533 -5.695 -3.855 1.00 0.00 N ATOM 522 CA CYS A 35 -2.361 -4.871 -4.126 1.00 0.00 C ATOM 523 C CYS A 35 -1.747 -5.226 -5.477 1.00 0.00 C ATOM 524 O CYS A 35 -2.248 -6.097 -6.189 1.00 0.00 O ATOM 525 CB CYS A 35 -1.321 -5.048 -3.018 1.00 0.00 C ATOM 526 SG CYS A 35 -0.278 -3.581 -2.737 1.00 0.00 S ATOM 0 H CYS A 35 -3.350 -6.698 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.679 -3.829 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.834 -5.299 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.680 -5.894 -3.267 1.00 0.00 H new ATOM 531 N ARG A 36 -0.659 -4.546 -5.824 1.00 0.00 N ATOM 532 CA ARG A 36 0.023 -4.788 -7.089 1.00 0.00 C ATOM 533 C ARG A 36 1.063 -5.896 -6.943 1.00 0.00 C ATOM 534 O ARG A 36 1.248 -6.711 -7.846 1.00 0.00 O ATOM 535 CB ARG A 36 0.695 -3.506 -7.585 1.00 0.00 C ATOM 536 CG ARG A 36 -0.185 -2.273 -7.466 1.00 0.00 C ATOM 537 CD ARG A 36 0.205 -1.210 -8.482 1.00 0.00 C ATOM 538 NE ARG A 36 -0.912 -0.328 -8.808 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.003 0.353 -9.945 1.00 0.00 C ATOM 540 NH1 ARG A 36 -0.048 0.253 -10.859 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.051 1.135 -10.169 1.00 0.00 N ATOM 0 H ARG A 36 -0.231 -3.823 -5.246 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.722 -5.105 -7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.612 -3.344 -7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.984 -3.637 -8.628 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.228 -2.553 -7.613 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.104 -1.863 -6.459 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.031 -0.618 -8.088 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.563 -1.692 -9.391 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.664 -0.229 -8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.759 -0.348 -10.690 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.120 0.777 -11.731 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.788 1.214 -9.468 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.120 1.658 -11.042 1.00 0.00 H new ATOM 555 N CYS A 37 1.739 -5.918 -5.799 1.00 0.00 N ATOM 556 CA CYS A 37 2.760 -6.924 -5.533 1.00 0.00 C ATOM 557 C CYS A 37 2.231 -8.326 -5.822 1.00 0.00 C ATOM 558 O CYS A 37 2.913 -9.143 -6.440 1.00 0.00 O ATOM 559 CB CYS A 37 3.229 -6.834 -4.080 1.00 0.00 C ATOM 560 SG CYS A 37 1.875 -6.820 -2.861 1.00 0.00 S ATOM 0 H CYS A 37 1.598 -5.250 -5.041 1.00 0.00 H new ATOM 0 HA CYS A 37 3.605 -6.730 -6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.885 -7.678 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.824 -5.929 -3.957 1.00 0.00 H new ATOM 565 N GLY A 38 1.010 -8.597 -5.370 1.00 0.00 N ATOM 566 CA GLY A 38 0.410 -9.900 -5.590 1.00 0.00 C ATOM 567 C GLY A 38 -0.249 -10.452 -4.342 1.00 0.00 C ATOM 568 O GLY A 38 -0.371 -11.667 -4.182 1.00 0.00 O ATOM 0 H GLY A 38 0.426 -7.938 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.331 -9.826 -6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.176 -10.596 -5.931 1.00 0.00 H new ATOM 572 N TYR A 39 -0.673 -9.560 -3.454 1.00 0.00 N ATOM 573 CA TYR A 39 -1.319 -9.965 -2.212 1.00 0.00 C ATOM 574 C TYR A 39 -2.514 -9.069 -1.901 1.00 0.00 C ATOM 575 O TYR A 39 -2.576 -7.921 -2.343 1.00 0.00 O ATOM 576 CB TYR A 39 -0.320 -9.920 -1.054 1.00 0.00 C ATOM 577 CG TYR A 39 0.652 -11.078 -1.048 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.835 -11.022 -1.775 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.388 -12.229 -0.315 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.725 -12.078 -1.772 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.273 -13.289 -0.306 1.00 0.00 C ATOM 582 CZ TYR A 39 2.440 -13.210 -1.036 1.00 0.00 C ATOM 583 OH TYR A 39 3.325 -14.263 -1.030 1.00 0.00 O ATOM 0 H TYR A 39 -0.581 -8.551 -3.572 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.677 -10.987 -2.336 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.240 -8.986 -1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.868 -9.912 -0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.062 -10.138 -2.352 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.525 -12.296 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.640 -12.018 -2.343 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.052 -14.175 0.270 1.00 0.00 H new ATOM 0 HH TYR A 39 2.975 -14.981 -0.462 1.00 0.00 H new ATOM 593 N VAL A 40 -3.463 -9.601 -1.137 1.00 0.00 N ATOM 594 CA VAL A 40 -4.656 -8.851 -0.765 1.00 0.00 C ATOM 595 C VAL A 40 -4.686 -8.574 0.734 1.00 0.00 C ATOM 596 O VAL A 40 -4.494 -9.479 1.547 1.00 0.00 O ATOM 597 CB VAL A 40 -5.939 -9.604 -1.163 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.170 -8.869 -0.654 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.004 -9.786 -2.672 1.00 0.00 C ATOM 0 H VAL A 40 -3.428 -10.550 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.617 -7.905 -1.305 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.917 -10.591 -0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.067 -9.416 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.126 -8.795 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.200 -7.868 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.917 -10.320 -2.935 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.002 -8.810 -3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.139 -10.359 -3.007 1.00 0.00 H new ATOM 609 N PHE A 41 -4.929 -7.318 1.093 1.00 0.00 N ATOM 610 CA PHE A 41 -4.984 -6.921 2.495 1.00 0.00 C ATOM 611 C PHE A 41 -6.301 -6.218 2.810 1.00 0.00 C ATOM 612 O PHE A 41 -7.116 -5.973 1.920 1.00 0.00 O ATOM 613 CB PHE A 41 -3.809 -6.003 2.834 1.00 0.00 C ATOM 614 CG PHE A 41 -2.512 -6.434 2.211 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.720 -7.393 2.822 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.085 -5.882 1.014 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.526 -7.791 2.251 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.892 -6.277 0.438 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.112 -7.233 1.057 1.00 0.00 C ATOM 0 H PHE A 41 -5.091 -6.558 0.433 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.919 -7.822 3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.042 -4.991 2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.688 -5.966 3.917 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.039 -7.834 3.755 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.692 -5.134 0.525 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.083 -8.538 2.738 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.571 -5.838 -0.495 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.820 -7.544 0.609 1.00 0.00 H new ATOM 629 N CYS A 42 -6.503 -5.895 4.083 1.00 0.00 N ATOM 630 CA CYS A 42 -7.721 -5.221 4.518 1.00 0.00 C ATOM 631 C CYS A 42 -7.625 -3.717 4.277 1.00 0.00 C ATOM 632 O CYS A 42 -6.635 -3.227 3.735 1.00 0.00 O ATOM 633 CB CYS A 42 -7.979 -5.496 6.000 1.00 0.00 C ATOM 634 SG CYS A 42 -6.645 -4.933 7.105 1.00 0.00 S ATOM 0 H CYS A 42 -5.838 -6.089 4.832 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.553 -5.613 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.909 -5.008 6.292 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.124 -6.567 6.140 1.00 0.00 H new ATOM 639 N MET A 43 -8.661 -2.991 4.685 1.00 0.00 N ATOM 640 CA MET A 43 -8.693 -1.543 4.515 1.00 0.00 C ATOM 641 C MET A 43 -7.639 -0.870 5.389 1.00 0.00 C ATOM 642 O MET A 43 -7.382 0.328 5.258 1.00 0.00 O ATOM 643 CB MET A 43 -10.080 -0.998 4.859 1.00 0.00 C ATOM 644 CG MET A 43 -10.126 0.517 4.977 1.00 0.00 C ATOM 645 SD MET A 43 -9.825 1.092 6.659 1.00 0.00 S ATOM 646 CE MET A 43 -8.578 2.345 6.370 1.00 0.00 C ATOM 0 H MET A 43 -9.489 -3.381 5.135 1.00 0.00 H new ATOM 0 HA MET A 43 -8.471 -1.320 3.471 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.787 -1.316 4.092 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.411 -1.438 5.800 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.382 0.952 4.310 1.00 0.00 H new ATOM 0 HG3 MET A 43 -11.101 0.874 4.644 1.00 0.00 H new ATOM 0 HE1 MET A 43 -7.646 2.049 6.852 1.00 0.00 H new ATOM 0 HE2 MET A 43 -8.413 2.454 5.298 1.00 0.00 H new ATOM 0 HE3 MET A 43 -8.915 3.296 6.784 1.00 0.00 H new ATOM 656 N LEU A 44 -7.031 -1.646 6.279 1.00 0.00 N ATOM 657 CA LEU A 44 -6.004 -1.125 7.174 1.00 0.00 C ATOM 658 C LEU A 44 -4.611 -1.515 6.691 1.00 0.00 C ATOM 659 O LEU A 44 -3.622 -0.859 7.021 1.00 0.00 O ATOM 660 CB LEU A 44 -6.228 -1.644 8.596 1.00 0.00 C ATOM 661 CG LEU A 44 -7.647 -1.501 9.147 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.927 -2.577 10.185 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.850 -0.116 9.744 1.00 0.00 C ATOM 0 H LEU A 44 -7.231 -2.639 6.400 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.076 -0.037 7.175 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.954 -2.699 8.624 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.546 -1.119 9.265 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.351 -1.627 8.324 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.941 -2.460 10.566 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.823 -3.560 9.727 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.217 -2.483 11.007 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.865 -0.032 10.131 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.138 0.038 10.555 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.692 0.639 8.974 1.00 0.00 H new ATOM 675 N HIS A 45 -4.540 -2.585 5.907 1.00 0.00 N ATOM 676 CA HIS A 45 -3.268 -3.061 5.375 1.00 0.00 C ATOM 677 C HIS A 45 -3.279 -3.053 3.850 1.00 0.00 C ATOM 678 O HIS A 45 -2.422 -3.661 3.210 1.00 0.00 O ATOM 679 CB HIS A 45 -2.973 -4.471 5.887 1.00 0.00 C ATOM 680 CG HIS A 45 -2.666 -4.525 7.352 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.124 -5.528 8.181 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.941 -3.693 8.136 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.695 -5.309 9.411 1.00 0.00 C ATOM 684 NE2 HIS A 45 -1.975 -4.202 9.410 1.00 0.00 N ATOM 0 H HIS A 45 -5.349 -3.140 5.626 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.484 -2.386 5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.831 -5.110 5.680 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.129 -4.881 5.332 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.431 -2.796 7.818 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.898 -5.930 10.271 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.518 -3.792 10.224 1.00 0.00 H new ATOM 692 N ARG A 46 -4.257 -2.360 3.274 1.00 0.00 N ATOM 693 CA ARG A 46 -4.380 -2.275 1.824 1.00 0.00 C ATOM 694 C ARG A 46 -3.255 -1.432 1.231 1.00 0.00 C ATOM 695 O ARG A 46 -2.771 -1.708 0.132 1.00 0.00 O ATOM 696 CB ARG A 46 -5.735 -1.677 1.440 1.00 0.00 C ATOM 697 CG ARG A 46 -6.018 -0.337 2.100 1.00 0.00 C ATOM 698 CD ARG A 46 -6.911 0.534 1.230 1.00 0.00 C ATOM 699 NE ARG A 46 -7.394 1.711 1.948 1.00 0.00 N ATOM 700 CZ ARG A 46 -8.148 2.653 1.392 1.00 0.00 C ATOM 701 NH1 ARG A 46 -8.504 2.556 0.118 1.00 0.00 N ATOM 702 NH2 ARG A 46 -8.548 3.694 2.110 1.00 0.00 N ATOM 0 H ARG A 46 -4.975 -1.850 3.789 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.307 -3.284 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.775 -1.555 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.523 -2.380 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.496 -0.500 3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.078 0.181 2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.358 0.850 0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.761 -0.052 0.882 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.138 1.815 2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.199 1.757 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.083 3.281 -0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.277 3.772 3.090 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.127 4.417 1.682 1.00 0.00 H new ATOM 716 N LEU A 47 -2.842 -0.405 1.965 1.00 0.00 N ATOM 717 CA LEU A 47 -1.773 0.479 1.512 1.00 0.00 C ATOM 718 C LEU A 47 -0.444 -0.265 1.444 1.00 0.00 C ATOM 719 O LEU A 47 -0.205 -1.229 2.173 1.00 0.00 O ATOM 720 CB LEU A 47 -1.650 1.683 2.447 1.00 0.00 C ATOM 721 CG LEU A 47 -2.862 2.614 2.505 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.939 3.305 3.858 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.803 3.639 1.383 1.00 0.00 C ATOM 0 H LEU A 47 -3.231 -0.163 2.877 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.024 0.829 0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.450 1.317 3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.782 2.268 2.142 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.763 2.015 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.807 3.963 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.030 2.556 4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.034 3.891 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.674 4.292 1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.895 4.234 1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.798 3.126 0.421 1.00 0.00 H new ATOM 735 N PRO A 48 0.446 0.192 0.551 1.00 0.00 N ATOM 736 CA PRO A 48 1.768 -0.414 0.369 1.00 0.00 C ATOM 737 C PRO A 48 2.689 -0.165 1.559 1.00 0.00 C ATOM 738 O PRO A 48 3.285 -1.096 2.099 1.00 0.00 O ATOM 739 CB PRO A 48 2.310 0.284 -0.881 1.00 0.00 C ATOM 740 CG PRO A 48 1.596 1.591 -0.924 1.00 0.00 C ATOM 741 CD PRO A 48 0.229 1.336 -0.351 1.00 0.00 C ATOM 0 HA PRO A 48 1.709 -1.499 0.277 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.389 0.424 -0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.115 -0.303 -1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.128 2.345 -0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.527 1.965 -1.946 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.150 2.205 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.496 1.102 -1.130 1.00 0.00 H new ATOM 749 N GLU A 49 2.799 1.097 1.962 1.00 0.00 N ATOM 750 CA GLU A 49 3.647 1.467 3.089 1.00 0.00 C ATOM 751 C GLU A 49 3.299 0.645 4.326 1.00 0.00 C ATOM 752 O GLU A 49 4.160 0.363 5.159 1.00 0.00 O ATOM 753 CB GLU A 49 3.502 2.959 3.397 1.00 0.00 C ATOM 754 CG GLU A 49 2.076 3.379 3.714 1.00 0.00 C ATOM 755 CD GLU A 49 1.897 4.885 3.712 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.195 5.515 2.675 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.461 5.432 4.745 1.00 0.00 O ATOM 0 H GLU A 49 2.312 1.880 1.525 1.00 0.00 H new ATOM 0 HA GLU A 49 4.681 1.258 2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.142 3.211 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.860 3.534 2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.400 2.936 2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.794 2.985 4.690 1.00 0.00 H new ATOM 764 N GLN A 50 2.030 0.263 4.438 1.00 0.00 N ATOM 765 CA GLN A 50 1.568 -0.526 5.573 1.00 0.00 C ATOM 766 C GLN A 50 2.276 -1.875 5.623 1.00 0.00 C ATOM 767 O GLN A 50 2.747 -2.303 6.678 1.00 0.00 O ATOM 768 CB GLN A 50 0.054 -0.734 5.494 1.00 0.00 C ATOM 769 CG GLN A 50 -0.749 0.520 5.802 1.00 0.00 C ATOM 770 CD GLN A 50 -0.647 0.936 7.256 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.107 0.347 8.031 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.408 1.956 7.635 1.00 0.00 N ATOM 0 H GLN A 50 1.305 0.487 3.757 1.00 0.00 H new ATOM 0 HA GLN A 50 1.806 0.022 6.485 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.205 -1.085 4.495 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.233 -1.520 6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.399 1.336 5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.795 0.348 5.550 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.019 2.415 6.959 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.382 2.280 8.602 1.00 0.00 H new ATOM 781 N HIS A 51 2.348 -2.543 4.476 1.00 0.00 N ATOM 782 CA HIS A 51 3.000 -3.845 4.389 1.00 0.00 C ATOM 783 C HIS A 51 4.330 -3.739 3.649 1.00 0.00 C ATOM 784 O HIS A 51 4.719 -4.649 2.917 1.00 0.00 O ATOM 785 CB HIS A 51 2.089 -4.849 3.682 1.00 0.00 C ATOM 786 CG HIS A 51 1.768 -4.474 2.268 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.620 -3.800 1.910 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.454 -4.682 1.119 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.613 -3.610 0.602 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.715 -4.136 0.099 1.00 0.00 N ATOM 0 H HIS A 51 1.963 -2.204 3.594 1.00 0.00 H new ATOM 0 HA HIS A 51 3.195 -4.194 5.403 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.567 -5.829 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.160 -4.943 4.244 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.110 -3.495 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.405 -5.184 1.023 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.162 -3.110 0.040 1.00 0.00 H new ATOM 798 N ASP A 52 5.022 -2.622 3.845 1.00 0.00 N ATOM 799 CA ASP A 52 6.309 -2.397 3.196 1.00 0.00 C ATOM 800 C ASP A 52 6.340 -3.038 1.812 1.00 0.00 C ATOM 801 O ASP A 52 7.311 -3.699 1.444 1.00 0.00 O ATOM 802 CB ASP A 52 7.443 -2.957 4.057 1.00 0.00 C ATOM 803 CG ASP A 52 8.778 -2.306 3.751 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.060 -1.234 4.325 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.539 -2.868 2.935 1.00 0.00 O ATOM 0 H ASP A 52 4.714 -1.859 4.447 1.00 0.00 H new ATOM 0 HA ASP A 52 6.447 -1.322 3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.203 -2.809 5.110 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.521 -4.032 3.896 1.00 0.00 H new ATOM 810 N CYS A 53 5.270 -2.839 1.050 1.00 0.00 N ATOM 811 CA CYS A 53 5.173 -3.398 -0.293 1.00 0.00 C ATOM 812 C CYS A 53 6.530 -3.380 -0.990 1.00 0.00 C ATOM 813 O CYS A 53 7.299 -2.427 -0.853 1.00 0.00 O ATOM 814 CB CYS A 53 4.152 -2.615 -1.121 1.00 0.00 C ATOM 815 SG CYS A 53 3.719 -3.403 -2.706 1.00 0.00 S ATOM 0 H CYS A 53 4.458 -2.295 1.340 1.00 0.00 H new ATOM 0 HA CYS A 53 4.843 -4.433 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.244 -2.486 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.548 -1.619 -1.319 1.00 0.00 H new ATOM 820 N THR A 54 6.820 -4.441 -1.737 1.00 0.00 N ATOM 821 CA THR A 54 8.084 -4.548 -2.454 1.00 0.00 C ATOM 822 C THR A 54 8.009 -3.851 -3.808 1.00 0.00 C ATOM 823 O THR A 54 9.006 -3.322 -4.301 1.00 0.00 O ATOM 824 CB THR A 54 8.485 -6.020 -2.669 1.00 0.00 C ATOM 825 OG1 THR A 54 9.753 -6.091 -3.330 1.00 0.00 O ATOM 826 CG2 THR A 54 7.436 -6.752 -3.493 1.00 0.00 C ATOM 0 H THR A 54 6.196 -5.238 -1.861 1.00 0.00 H new ATOM 0 HA THR A 54 8.839 -4.059 -1.838 1.00 0.00 H new ATOM 0 HB THR A 54 8.557 -6.500 -1.693 1.00 0.00 H new ATOM 0 HG1 THR A 54 10.001 -7.030 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.741 -7.789 -3.632 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.479 -6.722 -2.973 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.336 -6.270 -4.466 1.00 0.00 H new ATOM 834 N PHE A 55 6.822 -3.854 -4.405 1.00 0.00 N ATOM 835 CA PHE A 55 6.617 -3.221 -5.703 1.00 0.00 C ATOM 836 C PHE A 55 7.035 -1.754 -5.665 1.00 0.00 C ATOM 837 O PHE A 55 7.259 -1.189 -4.594 1.00 0.00 O ATOM 838 CB PHE A 55 5.151 -3.335 -6.123 1.00 0.00 C ATOM 839 CG PHE A 55 4.957 -3.396 -7.612 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.502 -4.432 -8.352 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.229 -2.418 -8.270 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.326 -4.491 -9.722 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.049 -2.471 -9.639 1.00 0.00 C ATOM 844 CZ PHE A 55 4.598 -3.510 -10.366 1.00 0.00 C ATOM 0 H PHE A 55 5.987 -4.288 -4.011 1.00 0.00 H new ATOM 0 HA PHE A 55 7.238 -3.738 -6.434 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.720 -4.229 -5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.601 -2.481 -5.728 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.071 -5.203 -7.853 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.797 -1.604 -7.706 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.757 -5.303 -10.288 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.480 -1.702 -10.140 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.458 -3.555 -11.436 1.00 0.00 H new ATOM 854 N ASP A 56 7.139 -1.145 -6.840 1.00 0.00 N ATOM 855 CA ASP A 56 7.530 0.257 -6.943 1.00 0.00 C ATOM 856 C ASP A 56 6.492 1.054 -7.727 1.00 0.00 C ATOM 857 O ASP A 56 6.608 1.220 -8.941 1.00 0.00 O ATOM 858 CB ASP A 56 8.898 0.379 -7.615 1.00 0.00 C ATOM 859 CG ASP A 56 9.613 1.663 -7.244 1.00 0.00 C ATOM 860 OD1 ASP A 56 8.924 2.651 -6.910 1.00 0.00 O ATOM 861 OD2 ASP A 56 10.861 1.682 -7.287 1.00 0.00 O ATOM 0 H ASP A 56 6.958 -1.599 -7.735 1.00 0.00 H new ATOM 0 HA ASP A 56 7.591 0.667 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 56 9.516 -0.473 -7.331 1.00 0.00 H new ATOM 0 HB3 ASP A 56 8.773 0.336 -8.697 1.00 0.00 H new ATOM 866 N HIS A 57 5.476 1.545 -7.023 1.00 0.00 N ATOM 867 CA HIS A 57 4.417 2.325 -7.653 1.00 0.00 C ATOM 868 C HIS A 57 5.002 3.437 -8.518 1.00 0.00 C ATOM 869 O HIS A 57 4.496 3.723 -9.603 1.00 0.00 O ATOM 870 CB HIS A 57 3.494 2.922 -6.590 1.00 0.00 C ATOM 871 CG HIS A 57 2.960 1.911 -5.624 1.00 0.00 C ATOM 872 ND1 HIS A 57 1.862 1.121 -5.891 1.00 0.00 N ATOM 873 CD2 HIS A 57 3.381 1.561 -4.386 1.00 0.00 C ATOM 874 CE1 HIS A 57 1.630 0.330 -4.858 1.00 0.00 C ATOM 875 NE2 HIS A 57 2.538 0.577 -3.931 1.00 0.00 N ATOM 0 H HIS A 57 5.364 1.416 -6.017 1.00 0.00 H new ATOM 0 HA HIS A 57 3.839 1.658 -8.292 1.00 0.00 H new ATOM 0 HB2 HIS A 57 4.038 3.688 -6.038 1.00 0.00 H new ATOM 0 HB3 HIS A 57 2.658 3.418 -7.084 1.00 0.00 H new ATOM 0 HD1 HIS A 57 1.314 1.144 -6.751 1.00 0.00 H new ATOM 0 HD2 HIS A 57 4.224 1.978 -3.855 1.00 0.00 H new ATOM 0 HE1 HIS A 57 0.833 -0.395 -4.784 1.00 0.00 H new ATOM 883 N MET A 58 6.069 4.061 -8.031 1.00 0.00 N ATOM 884 CA MET A 58 6.723 5.141 -8.760 1.00 0.00 C ATOM 885 C MET A 58 7.529 4.594 -9.934 1.00 0.00 C ATOM 886 O MET A 58 7.307 4.975 -11.083 1.00 0.00 O ATOM 887 CB MET A 58 7.636 5.937 -7.826 1.00 0.00 C ATOM 888 CG MET A 58 6.918 7.044 -7.071 1.00 0.00 C ATOM 889 SD MET A 58 8.002 8.428 -6.671 1.00 0.00 S ATOM 890 CE MET A 58 7.523 9.609 -7.929 1.00 0.00 C ATOM 0 H MET A 58 6.499 3.837 -7.134 1.00 0.00 H new ATOM 0 HA MET A 58 5.950 5.803 -9.150 1.00 0.00 H new ATOM 0 HB2 MET A 58 8.091 5.255 -7.108 1.00 0.00 H new ATOM 0 HB3 MET A 58 8.447 6.373 -8.409 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.082 7.404 -7.670 1.00 0.00 H new ATOM 0 HG3 MET A 58 6.499 6.638 -6.150 1.00 0.00 H new ATOM 0 HE1 MET A 58 8.108 10.521 -7.813 1.00 0.00 H new ATOM 0 HE2 MET A 58 7.706 9.184 -8.916 1.00 0.00 H new ATOM 0 HE3 MET A 58 6.463 9.842 -7.825 1.00 0.00 H new ATOM 900 N GLY A 59 8.466 3.699 -9.638 1.00 0.00 N ATOM 901 CA GLY A 59 9.291 3.116 -10.679 1.00 0.00 C ATOM 902 C GLY A 59 10.405 4.042 -11.124 1.00 0.00 C ATOM 903 O GLY A 59 10.311 5.259 -10.962 1.00 0.00 O ATOM 0 H GLY A 59 8.668 3.367 -8.695 1.00 0.00 H new ATOM 0 HA2 GLY A 59 9.722 2.183 -10.317 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.666 2.867 -11.536 1.00 0.00 H new ATOM 907 N ARG A 60 11.463 3.466 -11.686 1.00 0.00 N ATOM 908 CA ARG A 60 12.601 4.249 -12.153 1.00 0.00 C ATOM 909 C ARG A 60 12.351 4.786 -13.559 1.00 0.00 C ATOM 910 O ARG A 60 11.476 4.300 -14.274 1.00 0.00 O ATOM 911 CB ARG A 60 13.872 3.398 -12.139 1.00 0.00 C ATOM 912 CG ARG A 60 13.843 2.244 -13.128 1.00 0.00 C ATOM 913 CD ARG A 60 13.281 0.981 -12.495 1.00 0.00 C ATOM 914 NE ARG A 60 13.877 -0.226 -13.060 1.00 0.00 N ATOM 915 CZ ARG A 60 13.434 -1.452 -12.806 1.00 0.00 C ATOM 916 NH1 ARG A 60 12.396 -1.632 -12.001 1.00 0.00 N ATOM 917 NH2 ARG A 60 14.029 -2.502 -13.358 1.00 0.00 N ATOM 0 H ARG A 60 11.556 2.460 -11.829 1.00 0.00 H new ATOM 0 HA ARG A 60 12.730 5.095 -11.478 1.00 0.00 H new ATOM 0 HB2 ARG A 60 14.728 4.035 -12.362 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.023 3.001 -11.135 1.00 0.00 H new ATOM 0 HG2 ARG A 60 13.238 2.519 -13.992 1.00 0.00 H new ATOM 0 HG3 ARG A 60 14.852 2.051 -13.493 1.00 0.00 H new ATOM 0 HD2 ARG A 60 13.459 1.004 -11.420 1.00 0.00 H new ATOM 0 HD3 ARG A 60 12.201 0.953 -12.639 1.00 0.00 H new ATOM 0 HE ARG A 60 14.677 -0.122 -13.684 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.935 -0.828 -11.575 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.058 -2.575 -11.808 1.00 0.00 H new ATOM 0 HH21 ARG A 60 14.828 -2.368 -13.978 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.688 -3.443 -13.162 1.00 0.00 H new ATOM 931 N GLY A 61 13.125 5.794 -13.948 1.00 0.00 N ATOM 932 CA GLY A 61 12.972 6.381 -15.267 1.00 0.00 C ATOM 933 C GLY A 61 13.349 7.849 -15.295 1.00 0.00 C ATOM 934 O GLY A 61 13.116 8.576 -14.329 1.00 0.00 O ATOM 0 H GLY A 61 13.855 6.215 -13.374 1.00 0.00 H new ATOM 0 HA2 GLY A 61 13.593 5.836 -15.978 1.00 0.00 H new ATOM 0 HA3 GLY A 61 11.938 6.268 -15.594 1.00 0.00 H new ATOM 938 N SER A 62 13.936 8.287 -16.405 1.00 0.00 N ATOM 939 CA SER A 62 14.351 9.677 -16.553 1.00 0.00 C ATOM 940 C SER A 62 15.392 10.047 -15.501 1.00 0.00 C ATOM 941 O SER A 62 15.340 11.127 -14.914 1.00 0.00 O ATOM 942 CB SER A 62 13.142 10.607 -16.440 1.00 0.00 C ATOM 943 OG SER A 62 13.426 11.881 -16.992 1.00 0.00 O ATOM 0 H SER A 62 14.135 7.699 -17.215 1.00 0.00 H new ATOM 0 HA SER A 62 14.799 9.794 -17.540 1.00 0.00 H new ATOM 0 HB2 SER A 62 12.290 10.165 -16.956 1.00 0.00 H new ATOM 0 HB3 SER A 62 12.859 10.716 -15.393 1.00 0.00 H new ATOM 0 HG SER A 62 14.210 12.264 -16.545 1.00 0.00 H new ATOM 949 N GLY A 63 16.338 9.142 -15.268 1.00 0.00 N ATOM 950 CA GLY A 63 17.378 9.391 -14.287 1.00 0.00 C ATOM 951 C GLY A 63 17.251 8.499 -13.069 1.00 0.00 C ATOM 952 O GLY A 63 16.154 8.107 -12.670 1.00 0.00 O ATOM 0 H GLY A 63 16.403 8.241 -15.741 1.00 0.00 H new ATOM 0 HA2 GLY A 63 18.353 9.234 -14.748 1.00 0.00 H new ATOM 0 HA3 GLY A 63 17.337 10.435 -13.975 1.00 0.00 H new ATOM 956 N PRO A 64 18.396 8.162 -12.456 1.00 0.00 N ATOM 957 CA PRO A 64 18.435 7.305 -11.267 1.00 0.00 C ATOM 958 C PRO A 64 17.865 7.997 -10.034 1.00 0.00 C ATOM 959 O PRO A 64 18.366 9.037 -9.607 1.00 0.00 O ATOM 960 CB PRO A 64 19.928 7.025 -11.081 1.00 0.00 C ATOM 961 CG PRO A 64 20.614 8.181 -11.723 1.00 0.00 C ATOM 962 CD PRO A 64 19.740 8.592 -12.876 1.00 0.00 C ATOM 0 HA PRO A 64 17.831 6.406 -11.392 1.00 0.00 H new ATOM 0 HB2 PRO A 64 20.188 6.947 -10.025 1.00 0.00 H new ATOM 0 HB3 PRO A 64 20.216 6.084 -11.550 1.00 0.00 H new ATOM 0 HG2 PRO A 64 20.740 9.002 -11.017 1.00 0.00 H new ATOM 0 HG3 PRO A 64 21.610 7.902 -12.068 1.00 0.00 H new ATOM 0 HD2 PRO A 64 19.782 9.667 -13.049 1.00 0.00 H new ATOM 0 HD3 PRO A 64 20.045 8.108 -13.804 1.00 0.00 H new ATOM 970 N SER A 65 16.814 7.413 -9.466 1.00 0.00 N ATOM 971 CA SER A 65 16.173 7.977 -8.284 1.00 0.00 C ATOM 972 C SER A 65 17.202 8.271 -7.196 1.00 0.00 C ATOM 973 O SER A 65 17.376 9.418 -6.784 1.00 0.00 O ATOM 974 CB SER A 65 15.109 7.017 -7.748 1.00 0.00 C ATOM 975 OG SER A 65 14.504 7.530 -6.574 1.00 0.00 O ATOM 0 H SER A 65 16.389 6.550 -9.805 1.00 0.00 H new ATOM 0 HA SER A 65 15.696 8.914 -8.572 1.00 0.00 H new ATOM 0 HB2 SER A 65 14.348 6.851 -8.510 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.563 6.049 -7.534 1.00 0.00 H new ATOM 0 HG SER A 65 13.827 6.899 -6.252 1.00 0.00 H new ATOM 981 N SER A 66 17.883 7.226 -6.736 1.00 0.00 N ATOM 982 CA SER A 66 18.892 7.370 -5.694 1.00 0.00 C ATOM 983 C SER A 66 20.283 7.054 -6.237 1.00 0.00 C ATOM 984 O SER A 66 20.424 6.471 -7.310 1.00 0.00 O ATOM 985 CB SER A 66 18.572 6.450 -4.514 1.00 0.00 C ATOM 986 OG SER A 66 19.186 6.915 -3.324 1.00 0.00 O ATOM 0 H SER A 66 17.754 6.271 -7.069 1.00 0.00 H new ATOM 0 HA SER A 66 18.881 8.405 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 66 17.492 6.396 -4.373 1.00 0.00 H new ATOM 0 HB3 SER A 66 18.916 5.439 -4.733 1.00 0.00 H new ATOM 0 HG SER A 66 18.965 6.311 -2.584 1.00 0.00 H new ATOM 992 N GLY A 67 21.308 7.446 -5.486 1.00 0.00 N ATOM 993 CA GLY A 67 22.674 7.197 -5.907 1.00 0.00 C ATOM 994 C GLY A 67 23.647 8.220 -5.354 1.00 0.00 C ATOM 995 O GLY A 67 24.531 8.662 -6.085 1.00 0.00 O ATOM 0 H GLY A 67 21.216 7.932 -4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 67 22.975 6.201 -5.582 1.00 0.00 H new ATOM 0 HA3 GLY A 67 22.723 7.205 -6.996 1.00 0.00 H new TER 999 GLY A 67 HETATM 1000 ZN ZN A 201 -5.068 -6.603 7.490 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 1.787 -4.592 -2.183 1.00 0.00 ZN