USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 39 LYS NZ :NH3+ -122:sc= 0 (180deg=-1.61!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 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 25:sc= 0.101 USER MOD Single : A 5 SER OG : rot 41:sc= 0.837 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0227 X(o=-0.023,f=-0.15) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.963 K(o=-0.96,f=-2.3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.575 F(o=-1.9,f=-0.58) USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -1.67! (180deg=-2.86!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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 -30.925 -11.553 -18.017 1.00 0.00 N ATOM 2 CA GLY A 1 -31.005 -10.560 -19.073 1.00 0.00 C ATOM 3 C GLY A 1 -29.661 -9.930 -19.379 1.00 0.00 C ATOM 4 O GLY A 1 -28.762 -10.590 -19.899 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.869 -11.954 -17.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.273 -12.312 -18.302 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.575 -11.106 -17.146 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.399 -11.026 -19.976 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.710 -9.781 -18.783 1.00 0.00 H new ATOM 8 N SER A 2 -29.524 -8.647 -19.057 1.00 0.00 N ATOM 9 CA SER A 2 -28.282 -7.925 -19.306 1.00 0.00 C ATOM 10 C SER A 2 -27.077 -8.750 -18.864 1.00 0.00 C ATOM 11 O SER A 2 -27.166 -9.551 -17.933 1.00 0.00 O ATOM 12 CB SER A 2 -28.292 -6.583 -18.573 1.00 0.00 C ATOM 13 OG SER A 2 -28.450 -6.765 -17.176 1.00 0.00 O ATOM 0 H SER A 2 -30.258 -8.087 -18.623 1.00 0.00 H new ATOM 0 HA SER A 2 -28.204 -7.744 -20.378 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.362 -6.050 -18.770 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.102 -5.962 -18.956 1.00 0.00 H new ATOM 0 HG SER A 2 -28.451 -5.892 -16.730 1.00 0.00 H new ATOM 19 N SER A 3 -25.950 -8.548 -19.539 1.00 0.00 N ATOM 20 CA SER A 3 -24.726 -9.274 -19.219 1.00 0.00 C ATOM 21 C SER A 3 -23.793 -8.419 -18.368 1.00 0.00 C ATOM 22 O SER A 3 -23.521 -7.264 -18.693 1.00 0.00 O ATOM 23 CB SER A 3 -24.014 -9.704 -20.503 1.00 0.00 C ATOM 24 OG SER A 3 -23.718 -8.586 -21.321 1.00 0.00 O ATOM 0 H SER A 3 -25.859 -7.888 -20.311 1.00 0.00 H new ATOM 0 HA SER A 3 -24.998 -10.161 -18.647 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.092 -10.230 -20.253 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.642 -10.405 -21.053 1.00 0.00 H new ATOM 0 HG SER A 3 -23.655 -7.781 -20.765 1.00 0.00 H new ATOM 30 N GLY A 4 -23.305 -8.997 -17.274 1.00 0.00 N ATOM 31 CA GLY A 4 -22.408 -8.274 -16.391 1.00 0.00 C ATOM 32 C GLY A 4 -21.782 -9.170 -15.341 1.00 0.00 C ATOM 33 O GLY A 4 -22.253 -10.283 -15.104 1.00 0.00 O ATOM 0 H GLY A 4 -23.515 -9.952 -16.984 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.620 -7.806 -16.982 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.957 -7.471 -15.899 1.00 0.00 H new ATOM 37 N SER A 5 -20.717 -8.686 -14.710 1.00 0.00 N ATOM 38 CA SER A 5 -20.023 -9.453 -13.682 1.00 0.00 C ATOM 39 C SER A 5 -20.080 -8.735 -12.337 1.00 0.00 C ATOM 40 O SER A 5 -19.166 -7.994 -11.977 1.00 0.00 O ATOM 41 CB SER A 5 -18.566 -9.686 -14.087 1.00 0.00 C ATOM 42 OG SER A 5 -17.881 -8.457 -14.258 1.00 0.00 O ATOM 0 H SER A 5 -20.316 -7.766 -14.893 1.00 0.00 H new ATOM 0 HA SER A 5 -20.524 -10.416 -13.582 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.064 -10.282 -13.325 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.530 -10.258 -15.014 1.00 0.00 H new ATOM 0 HG SER A 5 -18.143 -7.835 -13.548 1.00 0.00 H new ATOM 48 N SER A 6 -21.162 -8.961 -11.598 1.00 0.00 N ATOM 49 CA SER A 6 -21.341 -8.334 -10.294 1.00 0.00 C ATOM 50 C SER A 6 -20.813 -9.234 -9.181 1.00 0.00 C ATOM 51 O SER A 6 -21.031 -10.444 -9.189 1.00 0.00 O ATOM 52 CB SER A 6 -22.820 -8.022 -10.054 1.00 0.00 C ATOM 53 OG SER A 6 -23.565 -9.210 -9.852 1.00 0.00 O ATOM 0 H SER A 6 -21.927 -9.573 -11.880 1.00 0.00 H new ATOM 0 HA SER A 6 -20.774 -7.403 -10.285 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.922 -7.373 -9.184 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.223 -7.477 -10.907 1.00 0.00 H new ATOM 0 HG SER A 6 -24.506 -8.984 -9.699 1.00 0.00 H new ATOM 59 N GLY A 7 -20.115 -8.631 -8.223 1.00 0.00 N ATOM 60 CA GLY A 7 -19.565 -9.392 -7.116 1.00 0.00 C ATOM 61 C GLY A 7 -20.592 -9.669 -6.036 1.00 0.00 C ATOM 62 O GLY A 7 -21.574 -8.938 -5.900 1.00 0.00 O ATOM 0 H GLY A 7 -19.921 -7.630 -8.194 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.171 -10.337 -7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.727 -8.845 -6.684 1.00 0.00 H new ATOM 66 N THR A 8 -20.367 -10.729 -5.266 1.00 0.00 N ATOM 67 CA THR A 8 -21.282 -11.103 -4.195 1.00 0.00 C ATOM 68 C THR A 8 -20.520 -11.573 -2.960 1.00 0.00 C ATOM 69 O THR A 8 -19.471 -12.206 -3.070 1.00 0.00 O ATOM 70 CB THR A 8 -22.247 -12.216 -4.643 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.506 -13.346 -5.116 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.176 -11.718 -5.740 1.00 0.00 C ATOM 0 H THR A 8 -19.559 -11.344 -5.364 1.00 0.00 H new ATOM 0 HA THR A 8 -21.858 -10.212 -3.946 1.00 0.00 H new ATOM 0 HB THR A 8 -22.850 -12.511 -3.784 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.127 -14.050 -5.397 1.00 0.00 H new ATOM 0 HG21 THR A 8 -23.848 -12.522 -6.040 1.00 0.00 H new ATOM 0 HG22 THR A 8 -23.760 -10.876 -5.368 1.00 0.00 H new ATOM 0 HG23 THR A 8 -22.586 -11.399 -6.599 1.00 0.00 H new ATOM 80 N GLY A 9 -21.057 -11.260 -1.785 1.00 0.00 N ATOM 81 CA GLY A 9 -20.414 -11.660 -0.546 1.00 0.00 C ATOM 82 C GLY A 9 -19.932 -10.474 0.265 1.00 0.00 C ATOM 83 O GLY A 9 -20.717 -9.826 0.957 1.00 0.00 O ATOM 0 H GLY A 9 -21.925 -10.737 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.114 -12.244 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.568 -12.310 -0.772 1.00 0.00 H new ATOM 87 N GLU A 10 -18.636 -10.189 0.182 1.00 0.00 N ATOM 88 CA GLU A 10 -18.050 -9.075 0.917 1.00 0.00 C ATOM 89 C GLU A 10 -17.138 -8.248 0.016 1.00 0.00 C ATOM 90 O GLU A 10 -16.625 -8.741 -0.989 1.00 0.00 O ATOM 91 CB GLU A 10 -17.263 -9.588 2.125 1.00 0.00 C ATOM 92 CG GLU A 10 -16.992 -8.522 3.173 1.00 0.00 C ATOM 93 CD GLU A 10 -18.262 -7.995 3.811 1.00 0.00 C ATOM 94 OE1 GLU A 10 -19.054 -8.816 4.319 1.00 0.00 O ATOM 95 OE2 GLU A 10 -18.464 -6.763 3.803 1.00 0.00 O ATOM 0 H GLU A 10 -17.972 -10.714 -0.387 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.862 -8.437 1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.815 -10.407 2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.313 -9.998 1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.345 -8.935 3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.451 -7.695 2.713 1.00 0.00 H new ATOM 102 N LYS A 11 -16.940 -6.986 0.382 1.00 0.00 N ATOM 103 CA LYS A 11 -16.090 -6.088 -0.391 1.00 0.00 C ATOM 104 C LYS A 11 -14.735 -5.907 0.284 1.00 0.00 C ATOM 105 O LYS A 11 -14.267 -4.783 0.467 1.00 0.00 O ATOM 106 CB LYS A 11 -16.772 -4.729 -0.564 1.00 0.00 C ATOM 107 CG LYS A 11 -16.247 -3.931 -1.745 1.00 0.00 C ATOM 108 CD LYS A 11 -17.216 -2.833 -2.151 1.00 0.00 C ATOM 109 CE LYS A 11 -18.249 -3.341 -3.145 1.00 0.00 C ATOM 110 NZ LYS A 11 -19.157 -2.254 -3.605 1.00 0.00 N ATOM 0 H LYS A 11 -17.357 -6.562 1.210 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.930 -6.534 -1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.844 -4.883 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.637 -4.146 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.284 -3.491 -1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.077 -4.599 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.721 -2.446 -1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.663 -2.003 -2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.741 -3.778 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.837 -4.135 -2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.846 -2.640 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.661 -1.853 -2.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.599 -1.508 -4.068 1.00 0.00 H new ATOM 124 N ARG A 12 -14.108 -7.020 0.652 1.00 0.00 N ATOM 125 CA ARG A 12 -12.806 -6.982 1.306 1.00 0.00 C ATOM 126 C ARG A 12 -11.710 -6.602 0.316 1.00 0.00 C ATOM 127 O ARG A 12 -11.365 -7.380 -0.574 1.00 0.00 O ATOM 128 CB ARG A 12 -12.489 -8.340 1.937 1.00 0.00 C ATOM 129 CG ARG A 12 -13.504 -8.779 2.979 1.00 0.00 C ATOM 130 CD ARG A 12 -13.318 -10.240 3.357 1.00 0.00 C ATOM 131 NE ARG A 12 -14.556 -10.841 3.845 1.00 0.00 N ATOM 132 CZ ARG A 12 -15.051 -10.622 5.059 1.00 0.00 C ATOM 133 NH1 ARG A 12 -14.416 -9.820 5.902 1.00 0.00 N ATOM 134 NH2 ARG A 12 -16.183 -11.206 5.430 1.00 0.00 N ATOM 0 H ARG A 12 -14.481 -7.958 0.508 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.843 -6.224 2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.439 -9.093 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.503 -8.295 2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.406 -8.157 3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.512 -8.627 2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.962 -10.796 2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.549 -10.321 4.125 1.00 0.00 H new ATOM 0 HE ARG A 12 -15.069 -11.463 3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -13.546 -9.369 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -14.798 -9.653 6.833 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -16.674 -11.824 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -16.562 -11.038 6.362 1.00 0.00 H new ATOM 148 N TYR A 13 -11.166 -5.400 0.476 1.00 0.00 N ATOM 149 CA TYR A 13 -10.111 -4.915 -0.406 1.00 0.00 C ATOM 150 C TYR A 13 -8.774 -5.566 -0.066 1.00 0.00 C ATOM 151 O TYR A 13 -8.217 -5.344 1.009 1.00 0.00 O ATOM 152 CB TYR A 13 -9.991 -3.393 -0.303 1.00 0.00 C ATOM 153 CG TYR A 13 -11.316 -2.673 -0.402 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.870 -2.363 -1.638 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.016 -2.303 0.740 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.080 -1.704 -1.734 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.228 -1.645 0.654 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.756 -1.348 -0.585 1.00 0.00 C ATOM 159 OH TYR A 13 -14.962 -0.693 -0.676 1.00 0.00 O ATOM 0 H TYR A 13 -11.438 -4.744 1.208 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.375 -5.184 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.518 -3.138 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.332 -3.035 -1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.345 -2.642 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.605 -2.534 1.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.495 -1.469 -2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.759 -1.365 1.552 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.307 -0.516 0.224 1.00 0.00 H new ATOM 169 N LYS A 14 -8.264 -6.372 -0.992 1.00 0.00 N ATOM 170 CA LYS A 14 -6.992 -7.056 -0.794 1.00 0.00 C ATOM 171 C LYS A 14 -5.827 -6.176 -1.236 1.00 0.00 C ATOM 172 O LYS A 14 -5.898 -5.506 -2.267 1.00 0.00 O ATOM 173 CB LYS A 14 -6.972 -8.375 -1.570 1.00 0.00 C ATOM 174 CG LYS A 14 -5.837 -9.300 -1.169 1.00 0.00 C ATOM 175 CD LYS A 14 -5.405 -10.187 -2.324 1.00 0.00 C ATOM 176 CE LYS A 14 -4.315 -9.529 -3.156 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.136 -10.204 -4.471 1.00 0.00 N ATOM 0 H LYS A 14 -8.713 -6.567 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.883 -7.266 0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.920 -8.890 -1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.894 -8.159 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.988 -8.708 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.152 -9.921 -0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.043 -11.140 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.265 -10.406 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.565 -8.480 -3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.375 -9.552 -2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.384 -9.725 -5.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.873 -11.198 -4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.026 -10.160 -5.008 1.00 0.00 H new ATOM 191 N CYS A 15 -4.755 -6.184 -0.451 1.00 0.00 N ATOM 192 CA CYS A 15 -3.574 -5.388 -0.761 1.00 0.00 C ATOM 193 C CYS A 15 -2.756 -6.038 -1.873 1.00 0.00 C ATOM 194 O CYS A 15 -2.247 -7.148 -1.716 1.00 0.00 O ATOM 195 CB CYS A 15 -2.708 -5.213 0.488 1.00 0.00 C ATOM 196 SG CYS A 15 -1.380 -3.979 0.306 1.00 0.00 S ATOM 0 H CYS A 15 -4.680 -6.733 0.405 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.907 -4.409 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.347 -4.923 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.263 -6.174 0.746 1.00 0.00 H new ATOM 201 N ASN A 16 -2.634 -5.339 -2.997 1.00 0.00 N ATOM 202 CA ASN A 16 -1.878 -5.849 -4.136 1.00 0.00 C ATOM 203 C ASN A 16 -0.378 -5.783 -3.866 1.00 0.00 C ATOM 204 O ASN A 16 0.429 -6.226 -4.683 1.00 0.00 O ATOM 205 CB ASN A 16 -2.216 -5.051 -5.397 1.00 0.00 C ATOM 206 CG ASN A 16 -3.709 -4.851 -5.571 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.265 -3.837 -5.148 1.00 0.00 O ATOM 208 ND2 ASN A 16 -4.367 -5.820 -6.197 1.00 0.00 N ATOM 0 H ASN A 16 -3.048 -4.419 -3.144 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.157 -6.892 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.725 -4.079 -5.351 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.817 -5.569 -6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.373 -5.741 -6.344 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.866 -6.643 -6.531 1.00 0.00 H new ATOM 215 N GLU A 17 -0.012 -5.227 -2.715 1.00 0.00 N ATOM 216 CA GLU A 17 1.391 -5.104 -2.339 1.00 0.00 C ATOM 217 C GLU A 17 1.868 -6.352 -1.601 1.00 0.00 C ATOM 218 O GLU A 17 2.860 -6.972 -1.985 1.00 0.00 O ATOM 219 CB GLU A 17 1.600 -3.868 -1.461 1.00 0.00 C ATOM 220 CG GLU A 17 1.079 -2.584 -2.084 1.00 0.00 C ATOM 221 CD GLU A 17 1.723 -2.283 -3.424 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.966 -2.166 -3.472 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.984 -2.165 -4.423 1.00 0.00 O ATOM 0 H GLU A 17 -0.667 -4.855 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 17 1.977 -4.996 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.104 -4.025 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.664 -3.756 -1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.001 -2.659 -2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.262 -1.753 -1.402 1.00 0.00 H new ATOM 230 N CYS A 18 1.155 -6.713 -0.540 1.00 0.00 N ATOM 231 CA CYS A 18 1.504 -7.886 0.254 1.00 0.00 C ATOM 232 C CYS A 18 0.419 -8.954 0.153 1.00 0.00 C ATOM 233 O CYS A 18 0.709 -10.129 -0.068 1.00 0.00 O ATOM 234 CB CYS A 18 1.714 -7.493 1.717 1.00 0.00 C ATOM 235 SG CYS A 18 0.323 -6.570 2.446 1.00 0.00 S ATOM 0 H CYS A 18 0.331 -6.210 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 18 2.432 -8.298 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.884 -8.396 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.617 -6.888 1.793 1.00 0.00 H new ATOM 240 N GLY A 19 -0.832 -8.536 0.317 1.00 0.00 N ATOM 241 CA GLY A 19 -1.942 -9.468 0.240 1.00 0.00 C ATOM 242 C GLY A 19 -2.958 -9.252 1.345 1.00 0.00 C ATOM 243 O GLY A 19 -3.991 -9.920 1.388 1.00 0.00 O ATOM 0 H GLY A 19 -1.097 -7.569 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.434 -9.363 -0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.561 -10.488 0.295 1.00 0.00 H new ATOM 247 N LYS A 20 -2.663 -8.317 2.242 1.00 0.00 N ATOM 248 CA LYS A 20 -3.558 -8.014 3.353 1.00 0.00 C ATOM 249 C LYS A 20 -4.985 -7.797 2.859 1.00 0.00 C ATOM 250 O LYS A 20 -5.258 -7.886 1.662 1.00 0.00 O ATOM 251 CB LYS A 20 -3.072 -6.771 4.102 1.00 0.00 C ATOM 252 CG LYS A 20 -1.815 -7.007 4.921 1.00 0.00 C ATOM 253 CD LYS A 20 -2.146 -7.508 6.317 1.00 0.00 C ATOM 254 CE LYS A 20 -2.583 -6.370 7.228 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.395 -6.708 8.666 1.00 0.00 N ATOM 0 H LYS A 20 -1.811 -7.756 2.221 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.553 -8.866 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.882 -5.975 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.866 -6.422 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.180 -7.733 4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.246 -6.080 4.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.939 -8.254 6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.274 -8.003 6.744 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.012 -5.473 6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.632 -6.139 7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.704 -5.908 9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.959 -7.549 8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.390 -6.903 8.848 1.00 0.00 H new ATOM 269 N VAL A 21 -5.891 -7.511 3.789 1.00 0.00 N ATOM 270 CA VAL A 21 -7.289 -7.279 3.447 1.00 0.00 C ATOM 271 C VAL A 21 -7.937 -6.299 4.420 1.00 0.00 C ATOM 272 O VAL A 21 -7.610 -6.278 5.606 1.00 0.00 O ATOM 273 CB VAL A 21 -8.093 -8.593 3.448 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.065 -9.237 2.070 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.552 -9.547 4.502 1.00 0.00 C ATOM 0 H VAL A 21 -5.682 -7.435 4.784 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.303 -6.854 2.443 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.130 -8.364 3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.638 -10.164 2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.503 -8.555 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.034 -9.454 1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.131 -10.470 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.507 -9.771 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.629 -9.084 5.486 1.00 0.00 H new ATOM 285 N PHE A 22 -8.858 -5.489 3.909 1.00 0.00 N ATOM 286 CA PHE A 22 -9.552 -4.506 4.732 1.00 0.00 C ATOM 287 C PHE A 22 -10.995 -4.328 4.267 1.00 0.00 C ATOM 288 O PHE A 22 -11.269 -4.273 3.068 1.00 0.00 O ATOM 289 CB PHE A 22 -8.821 -3.163 4.685 1.00 0.00 C ATOM 290 CG PHE A 22 -7.329 -3.289 4.800 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.591 -3.887 3.791 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.663 -2.809 5.916 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.218 -4.005 3.894 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.290 -2.923 6.025 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.566 -3.521 5.012 1.00 0.00 C ATOM 0 H PHE A 22 -9.141 -5.494 2.929 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.562 -4.871 5.759 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.064 -2.659 3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.188 -2.530 5.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.095 -4.265 2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.224 -2.340 6.711 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.655 -4.475 3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.784 -2.545 6.901 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.493 -3.610 5.094 1.00 0.00 H new ATOM 305 N SER A 23 -11.913 -4.241 5.224 1.00 0.00 N ATOM 306 CA SER A 23 -13.328 -4.075 4.914 1.00 0.00 C ATOM 307 C SER A 23 -13.624 -2.642 4.480 1.00 0.00 C ATOM 308 O SER A 23 -14.662 -2.366 3.879 1.00 0.00 O ATOM 309 CB SER A 23 -14.184 -4.439 6.128 1.00 0.00 C ATOM 310 OG SER A 23 -14.146 -5.834 6.378 1.00 0.00 O ATOM 0 H SER A 23 -11.702 -4.283 6.221 1.00 0.00 H new ATOM 0 HA SER A 23 -13.575 -4.745 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.826 -3.899 7.005 1.00 0.00 H new ATOM 0 HB3 SER A 23 -15.214 -4.124 5.959 1.00 0.00 H new ATOM 0 HG SER A 23 -14.699 -6.041 7.160 1.00 0.00 H new ATOM 316 N ARG A 24 -12.703 -1.735 4.790 1.00 0.00 N ATOM 317 CA ARG A 24 -12.865 -0.330 4.434 1.00 0.00 C ATOM 318 C ARG A 24 -11.729 0.136 3.528 1.00 0.00 C ATOM 319 O ARG A 24 -10.565 0.135 3.926 1.00 0.00 O ATOM 320 CB ARG A 24 -12.914 0.535 5.695 1.00 0.00 C ATOM 321 CG ARG A 24 -14.281 0.567 6.359 1.00 0.00 C ATOM 322 CD ARG A 24 -15.206 1.568 5.682 1.00 0.00 C ATOM 323 NE ARG A 24 -15.763 1.044 4.439 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.305 1.808 3.497 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.362 3.123 3.657 1.00 0.00 N ATOM 326 NH2 ARG A 24 -16.792 1.257 2.392 1.00 0.00 N ATOM 0 H ARG A 24 -11.838 -1.948 5.286 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.805 -0.224 3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.181 0.162 6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.620 1.553 5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.728 -0.426 6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.169 0.827 7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.018 1.829 6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.657 2.486 5.474 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.735 0.036 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.989 3.550 4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.779 3.707 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.750 0.246 2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.208 1.845 1.670 1.00 0.00 H new ATOM 340 N ASN A 25 -12.076 0.532 2.308 1.00 0.00 N ATOM 341 CA ASN A 25 -11.086 0.999 1.345 1.00 0.00 C ATOM 342 C ASN A 25 -10.240 2.123 1.937 1.00 0.00 C ATOM 343 O ASN A 25 -9.030 2.182 1.721 1.00 0.00 O ATOM 344 CB ASN A 25 -11.774 1.482 0.067 1.00 0.00 C ATOM 345 CG ASN A 25 -10.784 1.965 -0.976 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.681 1.432 -1.094 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.176 2.979 -1.738 1.00 0.00 N ATOM 0 H ASN A 25 -13.036 0.539 1.963 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.430 0.163 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.370 0.670 -0.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.463 2.290 0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.553 3.347 -2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.100 3.390 -1.604 1.00 0.00 H new ATOM 354 N SER A 26 -10.887 3.012 2.684 1.00 0.00 N ATOM 355 CA SER A 26 -10.195 4.136 3.304 1.00 0.00 C ATOM 356 C SER A 26 -9.149 3.647 4.301 1.00 0.00 C ATOM 357 O SER A 26 -8.267 4.401 4.711 1.00 0.00 O ATOM 358 CB SER A 26 -11.198 5.053 4.007 1.00 0.00 C ATOM 359 OG SER A 26 -11.868 4.370 5.052 1.00 0.00 O ATOM 0 H SER A 26 -11.888 2.976 2.874 1.00 0.00 H new ATOM 0 HA SER A 26 -9.688 4.697 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.679 5.923 4.411 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.926 5.423 3.285 1.00 0.00 H new ATOM 0 HG SER A 26 -12.502 4.978 5.486 1.00 0.00 H new ATOM 365 N GLN A 27 -9.256 2.380 4.687 1.00 0.00 N ATOM 366 CA GLN A 27 -8.320 1.790 5.637 1.00 0.00 C ATOM 367 C GLN A 27 -7.174 1.093 4.911 1.00 0.00 C ATOM 368 O GLN A 27 -6.040 1.078 5.390 1.00 0.00 O ATOM 369 CB GLN A 27 -9.043 0.795 6.547 1.00 0.00 C ATOM 370 CG GLN A 27 -10.041 1.447 7.490 1.00 0.00 C ATOM 371 CD GLN A 27 -9.397 2.473 8.402 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.976 3.541 7.954 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.318 2.156 9.689 1.00 0.00 N ATOM 0 H GLN A 27 -9.981 1.743 4.357 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.905 2.593 6.246 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.564 0.063 5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.304 0.249 7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.826 1.927 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.519 0.677 8.096 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.680 1.260 10.017 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.896 2.808 10.350 1.00 0.00 H new ATOM 382 N LEU A 28 -7.478 0.517 3.754 1.00 0.00 N ATOM 383 CA LEU A 28 -6.473 -0.183 2.961 1.00 0.00 C ATOM 384 C LEU A 28 -5.508 0.804 2.311 1.00 0.00 C ATOM 385 O LEU A 28 -4.293 0.608 2.335 1.00 0.00 O ATOM 386 CB LEU A 28 -7.147 -1.037 1.886 1.00 0.00 C ATOM 387 CG LEU A 28 -6.330 -1.288 0.618 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.227 -2.301 0.885 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.232 -1.764 -0.512 1.00 0.00 C ATOM 0 H LEU A 28 -8.412 0.520 3.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.906 -0.831 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.405 -2.001 2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.083 -0.556 1.602 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.867 -0.349 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.656 -2.467 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.565 -1.921 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.669 -3.242 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.634 -1.938 -1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.724 -2.691 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.985 -1.004 -0.721 1.00 0.00 H new ATOM 401 N SER A 29 -6.058 1.867 1.732 1.00 0.00 N ATOM 402 CA SER A 29 -5.247 2.885 1.074 1.00 0.00 C ATOM 403 C SER A 29 -4.174 3.419 2.019 1.00 0.00 C ATOM 404 O SER A 29 -3.031 3.636 1.618 1.00 0.00 O ATOM 405 CB SER A 29 -6.130 4.034 0.585 1.00 0.00 C ATOM 406 OG SER A 29 -6.601 3.791 -0.729 1.00 0.00 O ATOM 0 H SER A 29 -7.062 2.046 1.705 1.00 0.00 H new ATOM 0 HA SER A 29 -4.756 2.425 0.217 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.976 4.160 1.261 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.565 4.966 0.606 1.00 0.00 H new ATOM 0 HG SER A 29 -7.164 4.539 -1.018 1.00 0.00 H new ATOM 412 N GLN A 30 -4.553 3.629 3.276 1.00 0.00 N ATOM 413 CA GLN A 30 -3.625 4.139 4.278 1.00 0.00 C ATOM 414 C GLN A 30 -2.526 3.122 4.570 1.00 0.00 C ATOM 415 O GLN A 30 -1.507 3.451 5.177 1.00 0.00 O ATOM 416 CB GLN A 30 -4.372 4.484 5.567 1.00 0.00 C ATOM 417 CG GLN A 30 -5.304 5.677 5.429 1.00 0.00 C ATOM 418 CD GLN A 30 -5.902 6.107 6.755 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.369 5.278 7.536 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.889 7.409 7.015 1.00 0.00 N ATOM 0 H GLN A 30 -5.496 3.454 3.624 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.163 5.043 3.881 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.950 3.617 5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.646 4.689 6.354 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.756 6.513 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.108 5.427 4.736 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.491 8.060 6.338 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.277 7.758 7.892 1.00 0.00 H new ATOM 429 N HIS A 31 -2.741 1.885 4.134 1.00 0.00 N ATOM 430 CA HIS A 31 -1.769 0.819 4.348 1.00 0.00 C ATOM 431 C HIS A 31 -0.825 0.696 3.155 1.00 0.00 C ATOM 432 O HIS A 31 0.393 0.652 3.318 1.00 0.00 O ATOM 433 CB HIS A 31 -2.483 -0.512 4.587 1.00 0.00 C ATOM 434 CG HIS A 31 -1.599 -1.707 4.408 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.573 -2.021 5.274 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.592 -2.668 3.455 1.00 0.00 C ATOM 437 CE1 HIS A 31 0.027 -3.123 4.861 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.573 -3.536 3.759 1.00 0.00 N ATOM 0 H HIS A 31 -3.580 1.596 3.630 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.181 1.070 5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.890 -0.520 5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.328 -0.590 3.903 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.317 -1.486 6.104 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.263 -2.739 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.865 -3.604 5.342 1.00 0.00 H new ATOM 446 N GLN A 32 -1.398 0.640 1.957 1.00 0.00 N ATOM 447 CA GLN A 32 -0.608 0.521 0.738 1.00 0.00 C ATOM 448 C GLN A 32 0.577 1.480 0.761 1.00 0.00 C ATOM 449 O GLN A 32 1.682 1.130 0.344 1.00 0.00 O ATOM 450 CB GLN A 32 -1.479 0.798 -0.489 1.00 0.00 C ATOM 451 CG GLN A 32 -2.418 -0.345 -0.839 1.00 0.00 C ATOM 452 CD GLN A 32 -3.280 -0.043 -2.048 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.489 -0.593 -2.066 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -2.865 0.676 -2.957 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.406 0.675 1.805 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.226 -0.498 0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.067 1.699 -0.311 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.834 1.002 -1.344 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.833 -1.245 -1.030 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.060 -0.558 0.016 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.929 1.078 -2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.457 0.870 -3.765 1.00 0.00 H new ATOM 463 N LYS A 33 0.341 2.693 1.251 1.00 0.00 N ATOM 464 CA LYS A 33 1.389 3.704 1.330 1.00 0.00 C ATOM 465 C LYS A 33 2.609 3.167 2.071 1.00 0.00 C ATOM 466 O LYS A 33 3.746 3.495 1.733 1.00 0.00 O ATOM 467 CB LYS A 33 0.863 4.958 2.032 1.00 0.00 C ATOM 468 CG LYS A 33 0.593 4.758 3.513 1.00 0.00 C ATOM 469 CD LYS A 33 -0.169 5.932 4.105 1.00 0.00 C ATOM 470 CE LYS A 33 0.717 7.161 4.239 1.00 0.00 C ATOM 471 NZ LYS A 33 0.832 7.904 2.953 1.00 0.00 N ATOM 0 H LYS A 33 -0.567 3.000 1.599 1.00 0.00 H new ATOM 0 HA LYS A 33 1.688 3.962 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.587 5.764 1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.057 5.279 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.021 3.841 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.538 4.632 4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.026 6.167 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.561 5.656 5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.309 7.821 5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.709 6.859 4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.108 8.888 3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.553 7.453 2.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.084 7.891 2.461 1.00 0.00 H new ATOM 485 N ILE A 34 2.364 2.339 3.082 1.00 0.00 N ATOM 486 CA ILE A 34 3.443 1.755 3.868 1.00 0.00 C ATOM 487 C ILE A 34 4.395 0.954 2.986 1.00 0.00 C ATOM 488 O ILE A 34 5.549 0.723 3.348 1.00 0.00 O ATOM 489 CB ILE A 34 2.898 0.839 4.979 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.569 -0.545 4.415 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.667 1.460 5.622 1.00 0.00 C ATOM 492 CD1 ILE A 34 3.723 -1.520 4.494 1.00 0.00 C ATOM 0 H ILE A 34 1.428 2.058 3.375 1.00 0.00 H new ATOM 0 HA ILE A 34 3.985 2.584 4.324 1.00 0.00 H new ATOM 0 HB ILE A 34 3.666 0.726 5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.718 -0.957 4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.263 -0.441 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.294 0.800 6.405 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.930 2.425 6.055 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.894 1.600 4.867 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.418 -2.480 4.077 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.568 -1.130 3.927 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.015 -1.654 5.535 1.00 0.00 H new ATOM 504 N HIS A 35 3.904 0.533 1.825 1.00 0.00 N ATOM 505 CA HIS A 35 4.712 -0.241 0.888 1.00 0.00 C ATOM 506 C HIS A 35 5.519 0.679 -0.022 1.00 0.00 C ATOM 507 O HIS A 35 6.636 0.350 -0.422 1.00 0.00 O ATOM 508 CB HIS A 35 3.820 -1.155 0.047 1.00 0.00 C ATOM 509 CG HIS A 35 3.240 -2.301 0.818 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.000 -3.343 1.303 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.964 -2.563 1.189 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.218 -4.198 1.938 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.977 -3.747 1.883 1.00 0.00 N ATOM 0 H HIS A 35 2.951 0.714 1.510 1.00 0.00 H new ATOM 0 HA HIS A 35 5.406 -0.853 1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.008 -0.565 -0.378 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.400 -1.547 -0.789 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.009 -3.439 1.190 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.098 -1.954 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.538 -5.110 2.420 1.00 0.00 H new ATOM 521 N THR A 36 4.947 1.834 -0.346 1.00 0.00 N ATOM 522 CA THR A 36 5.612 2.801 -1.210 1.00 0.00 C ATOM 523 C THR A 36 6.530 3.716 -0.407 1.00 0.00 C ATOM 524 O THR A 36 7.470 4.298 -0.947 1.00 0.00 O ATOM 525 CB THR A 36 4.592 3.663 -1.978 1.00 0.00 C ATOM 526 OG1 THR A 36 5.178 4.151 -3.191 1.00 0.00 O ATOM 527 CG2 THR A 36 4.124 4.834 -1.128 1.00 0.00 C ATOM 0 H THR A 36 4.024 2.123 -0.023 1.00 0.00 H new ATOM 0 HA THR A 36 6.206 2.230 -1.924 1.00 0.00 H new ATOM 0 HB THR A 36 3.730 3.040 -2.216 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.523 4.697 -3.674 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.405 5.428 -1.692 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.653 4.459 -0.220 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.979 5.456 -0.863 1.00 0.00 H new ATOM 535 N GLY A 37 6.252 3.838 0.887 1.00 0.00 N ATOM 536 CA GLY A 37 7.063 4.683 1.744 1.00 0.00 C ATOM 537 C GLY A 37 6.746 6.155 1.573 1.00 0.00 C ATOM 538 O GLY A 37 7.237 6.798 0.646 1.00 0.00 O ATOM 0 H GLY A 37 5.479 3.367 1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.905 4.399 2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.117 4.513 1.524 1.00 0.00 H new ATOM 542 N GLU A 38 5.922 6.690 2.469 1.00 0.00 N ATOM 543 CA GLU A 38 5.539 8.096 2.411 1.00 0.00 C ATOM 544 C GLU A 38 5.856 8.801 3.726 1.00 0.00 C ATOM 545 O GLU A 38 5.077 9.625 4.206 1.00 0.00 O ATOM 546 CB GLU A 38 4.048 8.228 2.095 1.00 0.00 C ATOM 547 CG GLU A 38 3.635 9.631 1.683 1.00 0.00 C ATOM 548 CD GLU A 38 4.209 10.037 0.339 1.00 0.00 C ATOM 549 OE1 GLU A 38 5.442 10.213 0.249 1.00 0.00 O ATOM 550 OE2 GLU A 38 3.424 10.178 -0.622 1.00 0.00 O ATOM 0 H GLU A 38 5.507 6.171 3.243 1.00 0.00 H new ATOM 0 HA GLU A 38 6.115 8.571 1.617 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.792 7.533 1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.472 7.931 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.547 9.688 1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.963 10.340 2.443 1.00 0.00 H new ATOM 557 N LYS A 39 7.006 8.472 4.306 1.00 0.00 N ATOM 558 CA LYS A 39 7.428 9.073 5.565 1.00 0.00 C ATOM 559 C LYS A 39 8.113 10.414 5.325 1.00 0.00 C ATOM 560 O LYS A 39 8.724 10.649 4.282 1.00 0.00 O ATOM 561 CB LYS A 39 8.376 8.130 6.311 1.00 0.00 C ATOM 562 CG LYS A 39 9.630 7.784 5.527 1.00 0.00 C ATOM 563 CD LYS A 39 10.744 8.785 5.787 1.00 0.00 C ATOM 564 CE LYS A 39 11.885 8.620 4.795 1.00 0.00 C ATOM 565 NZ LYS A 39 13.091 9.392 5.202 1.00 0.00 N ATOM 0 H LYS A 39 7.662 7.792 3.923 1.00 0.00 H new ATOM 0 HA LYS A 39 6.540 9.243 6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.664 8.590 7.256 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.844 7.210 6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.967 6.784 5.800 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.400 7.763 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.347 9.798 5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.121 8.656 6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.142 7.564 4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.559 8.950 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.346 10.060 4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.888 9.918 6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.882 8.738 5.368 1.00 0.00 H new ATOM 579 N PRO A 40 8.011 11.317 6.312 1.00 0.00 N ATOM 580 CA PRO A 40 8.616 12.649 6.232 1.00 0.00 C ATOM 581 C PRO A 40 10.138 12.600 6.302 1.00 0.00 C ATOM 582 O PRO A 40 10.712 12.319 7.354 1.00 0.00 O ATOM 583 CB PRO A 40 8.048 13.371 7.457 1.00 0.00 C ATOM 584 CG PRO A 40 7.717 12.283 8.419 1.00 0.00 C ATOM 585 CD PRO A 40 7.297 11.105 7.583 1.00 0.00 C ATOM 0 HA PRO A 40 8.391 13.142 5.286 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.774 14.065 7.879 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.164 13.953 7.198 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.579 12.034 9.039 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.917 12.588 9.093 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.578 10.161 8.049 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.217 11.080 7.438 1.00 0.00 H new ATOM 593 N SER A 41 10.787 12.875 5.175 1.00 0.00 N ATOM 594 CA SER A 41 12.244 12.858 5.108 1.00 0.00 C ATOM 595 C SER A 41 12.828 14.154 5.663 1.00 0.00 C ATOM 596 O SER A 41 12.353 15.245 5.353 1.00 0.00 O ATOM 597 CB SER A 41 12.707 12.655 3.664 1.00 0.00 C ATOM 598 OG SER A 41 14.118 12.549 3.591 1.00 0.00 O ATOM 0 H SER A 41 10.327 13.112 4.296 1.00 0.00 H new ATOM 0 HA SER A 41 12.601 12.028 5.717 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.250 11.754 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.370 13.490 3.050 1.00 0.00 H new ATOM 0 HG SER A 41 14.388 12.418 2.658 1.00 0.00 H new ATOM 604 N GLY A 42 13.863 14.024 6.488 1.00 0.00 N ATOM 605 CA GLY A 42 14.495 15.191 7.074 1.00 0.00 C ATOM 606 C GLY A 42 15.985 14.999 7.282 1.00 0.00 C ATOM 607 O GLY A 42 16.551 13.959 6.948 1.00 0.00 O ATOM 0 H GLY A 42 14.275 13.131 6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.329 16.053 6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.023 15.414 8.031 1.00 0.00 H new ATOM 611 N PRO A 43 16.644 16.023 7.846 1.00 0.00 N ATOM 612 CA PRO A 43 18.085 15.987 8.109 1.00 0.00 C ATOM 613 C PRO A 43 18.447 15.012 9.225 1.00 0.00 C ATOM 614 O PRO A 43 19.616 14.676 9.413 1.00 0.00 O ATOM 615 CB PRO A 43 18.404 17.424 8.531 1.00 0.00 C ATOM 616 CG PRO A 43 17.121 17.955 9.069 1.00 0.00 C ATOM 617 CD PRO A 43 16.032 17.293 8.270 1.00 0.00 C ATOM 0 HA PRO A 43 18.649 15.647 7.241 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.190 17.450 9.285 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.754 18.016 7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.019 17.728 10.130 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.075 19.039 8.969 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.137 17.127 8.870 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.734 17.901 7.415 1.00 0.00 H new ATOM 625 N SER A 44 17.436 14.561 9.961 1.00 0.00 N ATOM 626 CA SER A 44 17.648 13.627 11.060 1.00 0.00 C ATOM 627 C SER A 44 18.099 12.266 10.537 1.00 0.00 C ATOM 628 O SER A 44 17.855 11.921 9.381 1.00 0.00 O ATOM 629 CB SER A 44 16.366 13.472 11.880 1.00 0.00 C ATOM 630 OG SER A 44 15.474 12.560 11.264 1.00 0.00 O ATOM 0 H SER A 44 16.462 14.827 9.816 1.00 0.00 H new ATOM 0 HA SER A 44 18.433 14.029 11.700 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.612 13.124 12.883 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.881 14.442 11.990 1.00 0.00 H new ATOM 0 HG SER A 44 14.663 12.477 11.808 1.00 0.00 H new ATOM 636 N SER A 45 18.759 11.498 11.398 1.00 0.00 N ATOM 637 CA SER A 45 19.248 10.176 11.023 1.00 0.00 C ATOM 638 C SER A 45 18.259 9.473 10.098 1.00 0.00 C ATOM 639 O SER A 45 17.046 9.638 10.226 1.00 0.00 O ATOM 640 CB SER A 45 19.488 9.325 12.272 1.00 0.00 C ATOM 641 OG SER A 45 18.269 9.028 12.929 1.00 0.00 O ATOM 0 H SER A 45 18.967 11.768 12.359 1.00 0.00 H new ATOM 0 HA SER A 45 20.191 10.302 10.490 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.990 8.398 11.993 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.153 9.855 12.954 1.00 0.00 H new ATOM 0 HG SER A 45 18.450 8.482 13.723 1.00 0.00 H new ATOM 647 N GLY A 46 18.787 8.688 9.164 1.00 0.00 N ATOM 648 CA GLY A 46 17.938 7.971 8.230 1.00 0.00 C ATOM 649 C GLY A 46 17.891 8.631 6.866 1.00 0.00 C ATOM 650 O GLY A 46 18.376 9.752 6.726 1.00 0.00 O ATOM 0 H GLY A 46 19.788 8.536 9.037 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.302 6.949 8.124 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.928 7.909 8.635 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.170 -4.363 2.061 1.00 0.00 ZN