USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 CYS SG : rot -171:sc= -20.7! USER MOD Set 1.2: A 35 CYS SG : rot 106:sc= -22.7! USER MOD Single : A 5 ASN : amide:sc= -0.609 K(o=-0.61,f=-1.6) USER MOD Single : A 8 THR OG1 : rot 158:sc= -1.12 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -5.58 K(o=-5.6,f=-10!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.092 -1.867 -3.029 1.00 13.55 N ATOM 9 CA CYS A 2 -1.531 -0.716 -3.809 1.00 5.31 C ATOM 10 C CYS A 2 -3.054 -0.649 -3.871 1.00 42.22 C ATOM 11 O CYS A 2 -3.628 -0.284 -4.898 1.00 4.33 O ATOM 12 CB CYS A 2 -0.954 -0.783 -5.224 1.00 63.43 C ATOM 13 SG CYS A 2 -0.823 -2.473 -5.894 1.00 52.50 S ATOM 0 HA CYS A 2 -1.166 0.185 -3.317 1.00 5.31 H new ATOM 0 HB2 CYS A 2 -1.580 -0.188 -5.889 1.00 63.43 H new ATOM 0 HB3 CYS A 2 0.036 -0.326 -5.223 1.00 63.43 H new ATOM 18 N ILE A 3 -3.702 -1.004 -2.767 1.00 4.43 N ATOM 19 CA ILE A 3 -5.157 -0.982 -2.695 1.00 73.53 C ATOM 20 C ILE A 3 -5.751 -0.143 -3.822 1.00 22.14 C ATOM 21 O ILE A 3 -5.723 1.087 -3.775 1.00 4.41 O ATOM 22 CB ILE A 3 -5.647 -0.428 -1.344 1.00 62.14 C ATOM 23 CG1 ILE A 3 -5.062 -1.246 -0.191 1.00 12.12 C ATOM 24 CG2 ILE A 3 -7.167 -0.435 -1.289 1.00 11.04 C ATOM 25 CD1 ILE A 3 -4.258 -0.420 0.788 1.00 24.13 C ATOM 0 H ILE A 3 -3.242 -1.310 -1.910 1.00 4.43 H new ATOM 0 HA ILE A 3 -5.493 -2.014 -2.798 1.00 73.53 H new ATOM 0 HB ILE A 3 -5.305 0.602 -1.244 1.00 62.14 H new ATOM 0 HG12 ILE A 3 -5.874 -1.739 0.343 1.00 12.12 H new ATOM 0 HG13 ILE A 3 -4.426 -2.032 -0.599 1.00 12.12 H new ATOM 0 HG21 ILE A 3 -7.498 -0.041 -0.328 1.00 11.04 H new ATOM 0 HG22 ILE A 3 -7.563 0.186 -2.092 1.00 11.04 H new ATOM 0 HG23 ILE A 3 -7.531 -1.456 -1.407 1.00 11.04 H new ATOM 0 HD11 ILE A 3 -3.874 -1.065 1.579 1.00 24.13 H new ATOM 0 HD12 ILE A 3 -3.425 0.052 0.268 1.00 24.13 H new ATOM 0 HD13 ILE A 3 -4.895 0.349 1.225 1.00 24.13 H new ATOM 37 N LEU A 4 -6.289 -0.816 -4.833 1.00 15.15 N ATOM 38 CA LEU A 4 -6.893 -0.132 -5.971 1.00 64.44 C ATOM 39 C LEU A 4 -8.073 -0.927 -6.521 1.00 11.14 C ATOM 40 O LEU A 4 -8.667 -0.556 -7.532 1.00 65.14 O ATOM 41 CB LEU A 4 -5.852 0.083 -7.072 1.00 21.13 C ATOM 42 CG LEU A 4 -6.288 0.961 -8.245 1.00 5.40 C ATOM 43 CD1 LEU A 4 -5.398 2.190 -8.351 1.00 3.21 C ATOM 44 CD2 LEU A 4 -6.262 0.168 -9.543 1.00 43.45 C ATOM 0 H LEU A 4 -6.319 -1.834 -4.888 1.00 15.15 H new ATOM 0 HA LEU A 4 -7.259 0.836 -5.629 1.00 64.44 H new ATOM 0 HB2 LEU A 4 -4.963 0.527 -6.623 1.00 21.13 H new ATOM 0 HB3 LEU A 4 -5.559 -0.891 -7.463 1.00 21.13 H new ATOM 0 HG LEU A 4 -7.311 1.293 -8.066 1.00 5.40 H new ATOM 0 HD11 LEU A 4 -5.723 2.803 -9.191 1.00 3.21 H new ATOM 0 HD12 LEU A 4 -5.467 2.770 -7.431 1.00 3.21 H new ATOM 0 HD13 LEU A 4 -4.365 1.879 -8.507 1.00 3.21 H new ATOM 0 HD21 LEU A 4 -6.575 0.809 -10.367 1.00 43.45 H new ATOM 0 HD22 LEU A 4 -5.250 -0.193 -9.728 1.00 43.45 H new ATOM 0 HD23 LEU A 4 -6.942 -0.681 -9.465 1.00 43.45 H new ATOM 56 N ASN A 5 -8.409 -2.021 -5.845 1.00 13.23 N ATOM 57 CA ASN A 5 -9.520 -2.867 -6.264 1.00 74.21 C ATOM 58 C ASN A 5 -9.466 -4.223 -5.566 1.00 4.42 C ATOM 59 O ASN A 5 -9.762 -5.255 -6.166 1.00 42.45 O ATOM 60 CB ASN A 5 -9.496 -3.061 -7.782 1.00 33.34 C ATOM 61 CG ASN A 5 -10.648 -2.357 -8.473 1.00 30.41 C ATOM 62 OD1 ASN A 5 -11.739 -2.235 -7.916 1.00 74.44 O ATOM 63 ND2 ASN A 5 -10.409 -1.891 -9.693 1.00 12.52 N ATOM 0 H ASN A 5 -7.928 -2.342 -5.005 1.00 13.23 H new ATOM 0 HA ASN A 5 -10.448 -2.370 -5.982 1.00 74.21 H new ATOM 0 HB2 ASN A 5 -8.553 -2.685 -8.179 1.00 33.34 H new ATOM 0 HB3 ASN A 5 -9.535 -4.126 -8.010 1.00 33.34 H new ATOM 0 HD21 ASN A 5 -11.146 -1.409 -10.208 1.00 12.52 H new ATOM 0 HD22 ASN A 5 -9.489 -2.015 -10.115 1.00 12.52 H new ATOM 70 N GLY A 6 -9.085 -4.211 -4.292 1.00 24.11 N ATOM 71 CA GLY A 6 -8.998 -5.445 -3.532 1.00 52.34 C ATOM 72 C GLY A 6 -8.380 -5.241 -2.163 1.00 52.44 C ATOM 73 O GLY A 6 -8.514 -4.171 -1.568 1.00 30.52 O ATOM 0 H GLY A 6 -8.835 -3.369 -3.773 1.00 24.11 H new ATOM 0 HA2 GLY A 6 -9.996 -5.868 -3.417 1.00 52.34 H new ATOM 0 HA3 GLY A 6 -8.406 -6.171 -4.090 1.00 52.34 H new ATOM 77 N ARG A 7 -7.703 -6.269 -1.662 1.00 51.54 N ATOM 78 CA ARG A 7 -7.065 -6.198 -0.353 1.00 41.15 C ATOM 79 C ARG A 7 -5.567 -5.943 -0.492 1.00 42.01 C ATOM 80 O ARG A 7 -5.057 -4.914 -0.048 1.00 41.54 O ATOM 81 CB ARG A 7 -7.303 -7.494 0.424 1.00 2.42 C ATOM 82 CG ARG A 7 -8.530 -7.450 1.320 1.00 2.41 C ATOM 83 CD ARG A 7 -9.373 -8.707 1.172 1.00 3.35 C ATOM 84 NE ARG A 7 -10.767 -8.477 1.542 1.00 22.53 N ATOM 85 CZ ARG A 7 -11.675 -9.444 1.618 1.00 14.51 C ATOM 86 NH1 ARG A 7 -11.338 -10.698 1.352 1.00 51.23 N ATOM 87 NH2 ARG A 7 -12.924 -9.156 1.962 1.00 53.23 N ATOM 0 H ARG A 7 -7.582 -7.161 -2.143 1.00 51.54 H new ATOM 0 HA ARG A 7 -7.508 -5.367 0.196 1.00 41.15 H new ATOM 0 HB2 ARG A 7 -7.409 -8.317 -0.283 1.00 2.42 H new ATOM 0 HB3 ARG A 7 -6.426 -7.708 1.034 1.00 2.42 H new ATOM 0 HG2 ARG A 7 -8.219 -7.339 2.359 1.00 2.41 H new ATOM 0 HG3 ARG A 7 -9.132 -6.576 1.072 1.00 2.41 H new ATOM 0 HD2 ARG A 7 -9.325 -9.057 0.141 1.00 3.35 H new ATOM 0 HD3 ARG A 7 -8.958 -9.498 1.797 1.00 3.35 H new ATOM 0 HE ARG A 7 -11.059 -7.523 1.753 1.00 22.53 H new ATOM 0 HH11 ARG A 7 -10.379 -10.923 1.088 1.00 51.23 H new ATOM 0 HH12 ARG A 7 -12.038 -11.438 1.411 1.00 51.23 H new ATOM 0 HH21 ARG A 7 -13.187 -8.192 2.168 1.00 53.23 H new ATOM 0 HH22 ARG A 7 -13.621 -9.898 2.020 1.00 53.23 H new ATOM 101 N THR A 8 -4.866 -6.888 -1.111 1.00 24.13 N ATOM 102 CA THR A 8 -3.426 -6.767 -1.306 1.00 75.44 C ATOM 103 C THR A 8 -2.680 -6.877 0.018 1.00 13.23 C ATOM 104 O THR A 8 -3.139 -6.373 1.044 1.00 51.24 O ATOM 105 CB THR A 8 -3.061 -5.431 -1.979 1.00 52.24 C ATOM 106 OG1 THR A 8 -3.981 -5.149 -3.040 1.00 12.32 O ATOM 107 CG2 THR A 8 -1.643 -5.471 -2.529 1.00 32.32 C ATOM 0 H THR A 8 -5.272 -7.745 -1.486 1.00 24.13 H new ATOM 0 HA THR A 8 -3.126 -7.588 -1.957 1.00 75.44 H new ATOM 0 HB THR A 8 -3.120 -4.644 -1.228 1.00 52.24 H new ATOM 0 HG1 THR A 8 -3.981 -4.187 -3.226 1.00 12.32 H new ATOM 0 HG21 THR A 8 -1.408 -4.516 -3.000 1.00 32.32 H new ATOM 0 HG22 THR A 8 -0.942 -5.656 -1.715 1.00 32.32 H new ATOM 0 HG23 THR A 8 -1.561 -6.269 -3.267 1.00 32.32 H new ATOM 115 N ASP A 9 -1.528 -7.537 -0.010 1.00 31.40 N ATOM 116 CA ASP A 9 -0.717 -7.711 1.189 1.00 21.43 C ATOM 117 C ASP A 9 -1.561 -8.241 2.344 1.00 20.42 C ATOM 118 O ASP A 9 -1.999 -7.480 3.208 1.00 51.13 O ATOM 119 CB ASP A 9 -0.063 -6.387 1.585 1.00 10.42 C ATOM 120 CG ASP A 9 1.183 -6.584 2.426 1.00 32.32 C ATOM 121 OD1 ASP A 9 1.430 -7.729 2.859 1.00 1.03 O ATOM 122 OD2 ASP A 9 1.910 -5.594 2.652 1.00 61.31 O ATOM 0 H ASP A 9 -1.134 -7.961 -0.850 1.00 31.40 H new ATOM 0 HA ASP A 9 0.062 -8.440 0.968 1.00 21.43 H new ATOM 0 HB2 ASP A 9 0.195 -5.829 0.685 1.00 10.42 H new ATOM 0 HB3 ASP A 9 -0.780 -5.783 2.140 1.00 10.42 H new ATOM 127 N LEU A 10 -1.786 -9.550 2.353 1.00 34.52 N ATOM 128 CA LEU A 10 -2.579 -10.183 3.402 1.00 73.14 C ATOM 129 C LEU A 10 -1.855 -11.396 3.975 1.00 25.44 C ATOM 130 O LEU A 10 -0.702 -11.661 3.637 1.00 5.44 O ATOM 131 CB LEU A 10 -3.944 -10.603 2.853 1.00 13.51 C ATOM 132 CG LEU A 10 -5.147 -10.309 3.750 1.00 12.23 C ATOM 133 CD1 LEU A 10 -5.913 -9.099 3.237 1.00 21.04 C ATOM 134 CD2 LEU A 10 -6.060 -11.524 3.834 1.00 43.34 C ATOM 0 H LEU A 10 -1.431 -10.194 1.646 1.00 34.52 H new ATOM 0 HA LEU A 10 -2.723 -9.457 4.202 1.00 73.14 H new ATOM 0 HB2 LEU A 10 -4.098 -10.103 1.897 1.00 13.51 H new ATOM 0 HB3 LEU A 10 -3.919 -11.674 2.652 1.00 13.51 H new ATOM 0 HG LEU A 10 -4.782 -10.084 4.752 1.00 12.23 H new ATOM 0 HD11 LEU A 10 -6.765 -8.905 3.888 1.00 21.04 H new ATOM 0 HD12 LEU A 10 -5.257 -8.229 3.230 1.00 21.04 H new ATOM 0 HD13 LEU A 10 -6.267 -9.295 2.225 1.00 21.04 H new ATOM 0 HD21 LEU A 10 -6.911 -11.296 4.476 1.00 43.34 H new ATOM 0 HD22 LEU A 10 -6.417 -11.780 2.837 1.00 43.34 H new ATOM 0 HD23 LEU A 10 -5.507 -12.367 4.249 1.00 43.34 H new ATOM 146 N GLY A 11 -2.540 -12.133 4.845 1.00 53.15 N ATOM 147 CA GLY A 11 -1.947 -13.311 5.450 1.00 43.23 C ATOM 148 C GLY A 11 -1.340 -14.246 4.423 1.00 24.52 C ATOM 149 O GLY A 11 -0.125 -14.255 4.220 1.00 1.23 O ATOM 0 H GLY A 11 -3.496 -11.935 5.141 1.00 53.15 H new ATOM 0 HA2 GLY A 11 -1.177 -13.004 6.157 1.00 43.23 H new ATOM 0 HA3 GLY A 11 -2.708 -13.846 6.019 1.00 43.23 H new ATOM 153 N THR A 12 -2.186 -15.040 3.774 1.00 51.54 N ATOM 154 CA THR A 12 -1.726 -15.986 2.765 1.00 51.51 C ATOM 155 C THR A 12 -1.076 -15.264 1.590 1.00 2.22 C ATOM 156 O THR A 12 -0.064 -15.717 1.053 1.00 52.21 O ATOM 157 CB THR A 12 -2.884 -16.855 2.241 1.00 73.42 C ATOM 158 OG1 THR A 12 -4.064 -16.058 2.084 1.00 65.21 O ATOM 159 CG2 THR A 12 -3.168 -18.008 3.192 1.00 73.44 C ATOM 0 H THR A 12 -3.194 -15.047 3.929 1.00 51.54 H new ATOM 0 HA THR A 12 -0.988 -16.628 3.247 1.00 51.51 H new ATOM 0 HB THR A 12 -2.592 -17.265 1.274 1.00 73.42 H new ATOM 0 HG1 THR A 12 -4.795 -16.618 1.749 1.00 65.21 H new ATOM 0 HG21 THR A 12 -3.990 -18.608 2.801 1.00 73.44 H new ATOM 0 HG22 THR A 12 -2.278 -18.630 3.286 1.00 73.44 H new ATOM 0 HG23 THR A 12 -3.440 -17.614 4.171 1.00 73.44 H new ATOM 167 N LEU A 13 -1.662 -14.139 1.196 1.00 44.33 N ATOM 168 CA LEU A 13 -1.138 -13.353 0.084 1.00 51.33 C ATOM 169 C LEU A 13 0.231 -12.773 0.424 1.00 42.03 C ATOM 170 O LEU A 13 0.944 -12.281 -0.452 1.00 53.42 O ATOM 171 CB LEU A 13 -2.109 -12.225 -0.271 1.00 4.44 C ATOM 172 CG LEU A 13 -2.027 -11.694 -1.702 1.00 72.24 C ATOM 173 CD1 LEU A 13 -3.314 -10.978 -2.080 1.00 54.32 C ATOM 174 CD2 LEU A 13 -0.832 -10.766 -1.860 1.00 42.12 C ATOM 0 H LEU A 13 -2.500 -13.751 1.629 1.00 44.33 H new ATOM 0 HA LEU A 13 -1.028 -14.014 -0.776 1.00 51.33 H new ATOM 0 HB2 LEU A 13 -3.125 -12.578 -0.094 1.00 4.44 H new ATOM 0 HB3 LEU A 13 -1.936 -11.395 0.414 1.00 4.44 H new ATOM 0 HG LEU A 13 -1.895 -12.541 -2.376 1.00 72.24 H new ATOM 0 HD11 LEU A 13 -3.237 -10.607 -3.102 1.00 54.32 H new ATOM 0 HD12 LEU A 13 -4.151 -11.672 -2.008 1.00 54.32 H new ATOM 0 HD13 LEU A 13 -3.478 -10.141 -1.401 1.00 54.32 H new ATOM 0 HD21 LEU A 13 -0.790 -10.398 -2.885 1.00 42.12 H new ATOM 0 HD22 LEU A 13 -0.933 -9.923 -1.176 1.00 42.12 H new ATOM 0 HD23 LEU A 13 0.084 -11.311 -1.632 1.00 42.12 H new ATOM 186 N LEU A 14 0.594 -12.836 1.700 1.00 63.41 N ATOM 187 CA LEU A 14 1.880 -12.320 2.156 1.00 0.22 C ATOM 188 C LEU A 14 3.005 -12.759 1.224 1.00 11.32 C ATOM 189 O LEU A 14 4.005 -12.058 1.068 1.00 52.44 O ATOM 190 CB LEU A 14 2.167 -12.797 3.581 1.00 42.01 C ATOM 191 CG LEU A 14 3.466 -12.291 4.209 1.00 1.12 C ATOM 192 CD1 LEU A 14 3.335 -10.827 4.599 1.00 3.23 C ATOM 193 CD2 LEU A 14 3.838 -13.136 5.419 1.00 51.11 C ATOM 0 H LEU A 14 0.016 -13.239 2.437 1.00 63.41 H new ATOM 0 HA LEU A 14 1.830 -11.231 2.147 1.00 0.22 H new ATOM 0 HB2 LEU A 14 1.336 -12.494 4.218 1.00 42.01 H new ATOM 0 HB3 LEU A 14 2.187 -13.887 3.581 1.00 42.01 H new ATOM 0 HG LEU A 14 4.263 -12.379 3.470 1.00 1.12 H new ATOM 0 HD11 LEU A 14 4.269 -10.484 5.044 1.00 3.23 H new ATOM 0 HD12 LEU A 14 3.116 -10.232 3.712 1.00 3.23 H new ATOM 0 HD13 LEU A 14 2.526 -10.714 5.321 1.00 3.23 H new ATOM 0 HD21 LEU A 14 4.765 -12.762 5.853 1.00 51.11 H new ATOM 0 HD22 LEU A 14 3.041 -13.080 6.161 1.00 51.11 H new ATOM 0 HD23 LEU A 14 3.975 -14.173 5.111 1.00 51.11 H new ATOM 205 N PHE A 15 2.834 -13.923 0.606 1.00 52.51 N ATOM 206 CA PHE A 15 3.834 -14.455 -0.312 1.00 41.21 C ATOM 207 C PHE A 15 3.215 -15.482 -1.256 1.00 14.44 C ATOM 208 O PHE A 15 2.010 -15.733 -1.212 1.00 42.14 O ATOM 209 CB PHE A 15 4.986 -15.092 0.468 1.00 34.03 C ATOM 210 CG PHE A 15 5.873 -14.091 1.151 1.00 21.14 C ATOM 211 CD1 PHE A 15 6.594 -13.167 0.413 1.00 50.25 C ATOM 212 CD2 PHE A 15 5.986 -14.074 2.532 1.00 30.12 C ATOM 213 CE1 PHE A 15 7.412 -12.245 1.039 1.00 71.34 C ATOM 214 CE2 PHE A 15 6.802 -13.155 3.164 1.00 41.41 C ATOM 215 CZ PHE A 15 7.515 -12.238 2.416 1.00 21.40 C ATOM 0 H PHE A 15 2.012 -14.516 0.724 1.00 52.51 H new ATOM 0 HA PHE A 15 4.221 -13.628 -0.907 1.00 41.21 H new ATOM 0 HB2 PHE A 15 4.576 -15.772 1.215 1.00 34.03 H new ATOM 0 HB3 PHE A 15 5.588 -15.693 -0.214 1.00 34.03 H new ATOM 0 HD1 PHE A 15 6.516 -13.167 -0.664 1.00 50.25 H new ATOM 0 HD2 PHE A 15 5.430 -14.788 3.122 1.00 30.12 H new ATOM 0 HE1 PHE A 15 7.970 -11.531 0.452 1.00 71.34 H new ATOM 0 HE2 PHE A 15 6.882 -13.154 4.241 1.00 41.41 H new ATOM 0 HZ PHE A 15 8.152 -11.517 2.907 1.00 21.40 H new ATOM 225 N ARG A 16 4.047 -16.071 -2.108 1.00 31.24 N ATOM 226 CA ARG A 16 3.582 -17.069 -3.063 1.00 73.32 C ATOM 227 C ARG A 16 2.383 -16.550 -3.852 1.00 2.32 C ATOM 228 O ARG A 16 1.578 -17.328 -4.363 1.00 61.44 O ATOM 229 CB ARG A 16 3.207 -18.364 -2.339 1.00 50.32 C ATOM 230 CG ARG A 16 2.954 -19.534 -3.276 1.00 1.04 C ATOM 231 CD ARG A 16 1.660 -20.254 -2.931 1.00 11.14 C ATOM 232 NE ARG A 16 1.872 -21.680 -2.697 1.00 41.13 N ATOM 233 CZ ARG A 16 1.066 -22.431 -1.956 1.00 74.32 C ATOM 234 NH1 ARG A 16 -0.001 -21.895 -1.380 1.00 35.41 N ATOM 235 NH2 ARG A 16 1.325 -23.722 -1.791 1.00 5.04 N ATOM 0 H ARG A 16 5.047 -15.874 -2.156 1.00 31.24 H new ATOM 0 HA ARG A 16 4.394 -17.273 -3.761 1.00 73.32 H new ATOM 0 HB2 ARG A 16 4.007 -18.629 -1.648 1.00 50.32 H new ATOM 0 HB3 ARG A 16 2.313 -18.190 -1.740 1.00 50.32 H new ATOM 0 HG2 ARG A 16 2.909 -19.175 -4.304 1.00 1.04 H new ATOM 0 HG3 ARG A 16 3.788 -20.234 -3.219 1.00 1.04 H new ATOM 0 HD2 ARG A 16 1.220 -19.802 -2.042 1.00 11.14 H new ATOM 0 HD3 ARG A 16 0.945 -20.122 -3.743 1.00 11.14 H new ATOM 0 HE ARG A 16 2.684 -22.123 -3.127 1.00 41.13 H new ATOM 0 HH11 ARG A 16 -0.204 -20.903 -1.506 1.00 35.41 H new ATOM 0 HH12 ARG A 16 -0.619 -22.474 -0.811 1.00 35.41 H new ATOM 0 HH21 ARG A 16 2.144 -24.138 -2.234 1.00 5.04 H new ATOM 0 HH22 ARG A 16 0.705 -24.298 -1.221 1.00 5.04 H new ATOM 249 N CYS A 17 2.271 -15.229 -3.946 1.00 11.03 N ATOM 250 CA CYS A 17 1.171 -14.604 -4.671 1.00 21.24 C ATOM 251 C CYS A 17 0.368 -15.646 -5.444 1.00 12.01 C ATOM 252 O CYS A 17 0.839 -16.194 -6.441 1.00 1.34 O ATOM 253 CB CYS A 17 1.705 -13.540 -5.631 1.00 41.12 C ATOM 254 SG CYS A 17 3.076 -14.111 -6.686 1.00 72.23 S ATOM 0 H CYS A 17 2.929 -14.571 -3.529 1.00 11.03 H new ATOM 0 HA CYS A 17 0.512 -14.129 -3.944 1.00 21.24 H new ATOM 0 HB2 CYS A 17 0.889 -13.198 -6.268 1.00 41.12 H new ATOM 0 HB3 CYS A 17 2.040 -12.679 -5.052 1.00 41.12 H new ATOM 259 N ARG A 18 -0.847 -15.914 -4.977 1.00 74.02 N ATOM 260 CA ARG A 18 -1.716 -16.890 -5.624 1.00 21.33 C ATOM 261 C ARG A 18 -1.995 -16.495 -7.071 1.00 35.12 C ATOM 262 O ARG A 18 -2.363 -17.334 -7.894 1.00 12.33 O ATOM 263 CB ARG A 18 -3.033 -17.021 -4.856 1.00 4.40 C ATOM 264 CG ARG A 18 -2.997 -16.389 -3.474 1.00 50.31 C ATOM 265 CD ARG A 18 -1.972 -17.066 -2.578 1.00 32.31 C ATOM 266 NE ARG A 18 -1.569 -18.371 -3.096 1.00 50.35 N ATOM 267 CZ ARG A 18 -2.251 -19.490 -2.881 1.00 51.01 C ATOM 268 NH1 ARG A 18 -3.364 -19.464 -2.161 1.00 54.34 N ATOM 269 NH2 ARG A 18 -1.820 -20.639 -3.387 1.00 12.34 N ATOM 0 H ARG A 18 -1.252 -15.469 -4.153 1.00 74.02 H new ATOM 0 HA ARG A 18 -1.205 -17.853 -5.621 1.00 21.33 H new ATOM 0 HB2 ARG A 18 -3.830 -16.558 -5.437 1.00 4.40 H new ATOM 0 HB3 ARG A 18 -3.283 -18.077 -4.757 1.00 4.40 H new ATOM 0 HG2 ARG A 18 -2.760 -15.329 -3.564 1.00 50.31 H new ATOM 0 HG3 ARG A 18 -3.984 -16.457 -3.016 1.00 50.31 H new ATOM 0 HD2 ARG A 18 -1.094 -16.427 -2.484 1.00 32.31 H new ATOM 0 HD3 ARG A 18 -2.388 -17.186 -1.578 1.00 32.31 H new ATOM 0 HE ARG A 18 -0.717 -18.426 -3.654 1.00 50.35 H new ATOM 0 HH11 ARG A 18 -3.698 -18.583 -1.771 1.00 54.34 H new ATOM 0 HH12 ARG A 18 -3.886 -20.325 -1.997 1.00 54.34 H new ATOM 0 HH21 ARG A 18 -0.964 -20.663 -3.942 1.00 12.34 H new ATOM 0 HH22 ARG A 18 -2.345 -21.498 -3.221 1.00 12.34 H new ATOM 283 N ARG A 19 -1.819 -15.213 -7.373 1.00 70.13 N ATOM 284 CA ARG A 19 -2.054 -14.707 -8.720 1.00 41.51 C ATOM 285 C ARG A 19 -1.969 -13.183 -8.751 1.00 24.34 C ATOM 286 O ARG A 19 -2.099 -12.524 -7.719 1.00 43.43 O ATOM 287 CB ARG A 19 -3.424 -15.162 -9.227 1.00 45.44 C ATOM 288 CG ARG A 19 -3.722 -14.724 -10.652 1.00 44.40 C ATOM 289 CD ARG A 19 -4.663 -15.694 -11.348 1.00 21.31 C ATOM 290 NE ARG A 19 -4.446 -15.727 -12.792 1.00 24.53 N ATOM 291 CZ ARG A 19 -5.153 -16.483 -13.624 1.00 53.22 C ATOM 292 NH1 ARG A 19 -6.119 -17.263 -13.159 1.00 0.15 N ATOM 293 NH2 ARG A 19 -4.896 -16.458 -14.926 1.00 20.43 N ATOM 0 H ARG A 19 -1.515 -14.506 -6.704 1.00 70.13 H new ATOM 0 HA ARG A 19 -1.280 -15.111 -9.373 1.00 41.51 H new ATOM 0 HB2 ARG A 19 -3.480 -16.249 -9.171 1.00 45.44 H new ATOM 0 HB3 ARG A 19 -4.196 -14.768 -8.566 1.00 45.44 H new ATOM 0 HG2 ARG A 19 -4.166 -13.729 -10.642 1.00 44.40 H new ATOM 0 HG3 ARG A 19 -2.791 -14.652 -11.214 1.00 44.40 H new ATOM 0 HD2 ARG A 19 -4.522 -16.694 -10.937 1.00 21.31 H new ATOM 0 HD3 ARG A 19 -5.695 -15.408 -11.143 1.00 21.31 H new ATOM 0 HE ARG A 19 -3.711 -15.137 -13.183 1.00 24.53 H new ATOM 0 HH11 ARG A 19 -6.321 -17.284 -12.159 1.00 0.15 H new ATOM 0 HH12 ARG A 19 -6.660 -17.842 -13.801 1.00 0.15 H new ATOM 0 HH21 ARG A 19 -4.155 -15.858 -15.288 1.00 20.43 H new ATOM 0 HH22 ARG A 19 -5.439 -17.039 -15.564 1.00 20.43 H new ATOM 307 N ASP A 20 -1.749 -12.632 -9.939 1.00 60.10 N ATOM 308 CA ASP A 20 -1.647 -11.187 -10.104 1.00 42.24 C ATOM 309 C ASP A 20 -2.816 -10.478 -9.428 1.00 73.41 C ATOM 310 O ASP A 20 -2.668 -9.374 -8.905 1.00 44.13 O ATOM 311 CB ASP A 20 -1.604 -10.824 -11.590 1.00 13.45 C ATOM 312 CG ASP A 20 -0.603 -11.660 -12.362 1.00 4.35 C ATOM 313 OD1 ASP A 20 -0.926 -12.820 -12.690 1.00 71.51 O ATOM 314 OD2 ASP A 20 0.505 -11.153 -12.638 1.00 14.10 O ATOM 0 H ASP A 20 -1.638 -13.164 -10.802 1.00 60.10 H new ATOM 0 HA ASP A 20 -0.723 -10.857 -9.630 1.00 42.24 H new ATOM 0 HB2 ASP A 20 -2.595 -10.959 -12.023 1.00 13.45 H new ATOM 0 HB3 ASP A 20 -1.350 -9.769 -11.696 1.00 13.45 H new ATOM 319 N SER A 21 -3.980 -11.121 -9.443 1.00 63.12 N ATOM 320 CA SER A 21 -5.176 -10.551 -8.836 1.00 12.53 C ATOM 321 C SER A 21 -4.906 -10.129 -7.395 1.00 5.33 C ATOM 322 O SER A 21 -5.593 -9.265 -6.850 1.00 2.15 O ATOM 323 CB SER A 21 -6.325 -11.560 -8.876 1.00 54.33 C ATOM 324 OG SER A 21 -6.937 -11.585 -10.154 1.00 41.04 O ATOM 0 H SER A 21 -4.119 -12.037 -9.869 1.00 63.12 H new ATOM 0 HA SER A 21 -5.457 -9.667 -9.409 1.00 12.53 H new ATOM 0 HB2 SER A 21 -5.950 -12.553 -8.629 1.00 54.33 H new ATOM 0 HB3 SER A 21 -7.066 -11.302 -8.119 1.00 54.33 H new ATOM 0 HG SER A 21 -7.667 -12.239 -10.154 1.00 41.04 H new ATOM 330 N ASP A 22 -3.900 -10.745 -6.784 1.00 5.22 N ATOM 331 CA ASP A 22 -3.536 -10.434 -5.406 1.00 42.33 C ATOM 332 C ASP A 22 -3.447 -8.925 -5.195 1.00 60.51 C ATOM 333 O ASP A 22 -3.749 -8.420 -4.114 1.00 33.35 O ATOM 334 CB ASP A 22 -2.202 -11.091 -5.048 1.00 11.24 C ATOM 335 CG ASP A 22 -2.333 -12.586 -4.832 1.00 2.32 C ATOM 336 OD1 ASP A 22 -3.400 -13.026 -4.355 1.00 11.43 O ATOM 337 OD2 ASP A 22 -1.368 -13.316 -5.141 1.00 13.13 O ATOM 0 H ASP A 22 -3.322 -11.463 -7.221 1.00 5.22 H new ATOM 0 HA ASP A 22 -4.314 -10.829 -4.752 1.00 42.33 H new ATOM 0 HB2 ASP A 22 -1.482 -10.904 -5.845 1.00 11.24 H new ATOM 0 HB3 ASP A 22 -1.804 -10.630 -4.144 1.00 11.24 H new ATOM 342 N CYS A 23 -3.029 -8.211 -6.235 1.00 33.21 N ATOM 343 CA CYS A 23 -2.899 -6.761 -6.164 1.00 44.10 C ATOM 344 C CYS A 23 -3.475 -6.101 -7.413 1.00 73.13 C ATOM 345 O CYS A 23 -2.980 -6.281 -8.526 1.00 21.31 O ATOM 346 CB CYS A 23 -1.429 -6.368 -5.998 1.00 53.24 C ATOM 347 SG CYS A 23 -0.266 -7.763 -6.137 1.00 52.14 S ATOM 0 H CYS A 23 -2.775 -8.613 -7.137 1.00 33.21 H new ATOM 0 HA CYS A 23 -3.462 -6.413 -5.298 1.00 44.10 H new ATOM 0 HB2 CYS A 23 -1.176 -5.622 -6.751 1.00 53.24 H new ATOM 0 HB3 CYS A 23 -1.298 -5.895 -5.025 1.00 53.24 H new ATOM 0 HG CYS A 23 0.926 -7.370 -5.797 1.00 52.14 H new ATOM 352 N PRO A 24 -4.548 -5.318 -7.227 1.00 1.41 N ATOM 353 CA PRO A 24 -5.215 -4.614 -8.326 1.00 71.35 C ATOM 354 C PRO A 24 -4.364 -3.482 -8.891 1.00 72.15 C ATOM 355 O PRO A 24 -4.266 -3.313 -10.106 1.00 53.40 O ATOM 356 CB PRO A 24 -6.482 -4.056 -7.674 1.00 32.34 C ATOM 357 CG PRO A 24 -6.140 -3.930 -6.229 1.00 70.12 C ATOM 358 CD PRO A 24 -5.192 -5.057 -5.928 1.00 64.53 C ATOM 0 HA PRO A 24 -5.410 -5.273 -9.172 1.00 71.35 H new ATOM 0 HB2 PRO A 24 -6.756 -3.091 -8.102 1.00 32.34 H new ATOM 0 HB3 PRO A 24 -7.331 -4.723 -7.823 1.00 32.34 H new ATOM 0 HG2 PRO A 24 -5.678 -2.965 -6.020 1.00 70.12 H new ATOM 0 HG3 PRO A 24 -7.034 -3.996 -5.609 1.00 70.12 H new ATOM 0 HD2 PRO A 24 -4.463 -4.777 -5.167 1.00 64.53 H new ATOM 0 HD3 PRO A 24 -5.718 -5.936 -5.557 1.00 64.53 H new ATOM 366 N GLY A 25 -3.749 -2.709 -8.001 1.00 52.14 N ATOM 367 CA GLY A 25 -2.914 -1.603 -8.431 1.00 51.42 C ATOM 368 C GLY A 25 -1.699 -2.063 -9.212 1.00 53.44 C ATOM 369 O GLY A 25 -1.721 -3.121 -9.840 1.00 22.13 O ATOM 0 H GLY A 25 -3.814 -2.829 -6.990 1.00 52.14 H new ATOM 0 HA2 GLY A 25 -3.504 -0.925 -9.048 1.00 51.42 H new ATOM 0 HA3 GLY A 25 -2.588 -1.037 -7.558 1.00 51.42 H new ATOM 373 N ALA A 26 -0.637 -1.265 -9.176 1.00 12.41 N ATOM 374 CA ALA A 26 0.592 -1.596 -9.886 1.00 1.14 C ATOM 375 C ALA A 26 1.120 -2.962 -9.460 1.00 45.42 C ATOM 376 O ALA A 26 1.236 -3.876 -10.277 1.00 2.02 O ATOM 377 CB ALA A 26 1.644 -0.523 -9.648 1.00 24.13 C ATOM 0 H ALA A 26 -0.603 -0.384 -8.662 1.00 12.41 H new ATOM 0 HA ALA A 26 0.368 -1.638 -10.952 1.00 1.14 H new ATOM 0 HB1 ALA A 26 2.557 -0.783 -10.184 1.00 24.13 H new ATOM 0 HB2 ALA A 26 1.273 0.437 -10.008 1.00 24.13 H new ATOM 0 HB3 ALA A 26 1.857 -0.453 -8.581 1.00 24.13 H new ATOM 383 N CYS A 27 1.441 -3.093 -8.177 1.00 72.53 N ATOM 384 CA CYS A 27 1.958 -4.347 -7.643 1.00 24.22 C ATOM 385 C CYS A 27 1.292 -5.543 -8.318 1.00 43.40 C ATOM 386 O CYS A 27 0.101 -5.509 -8.628 1.00 41.22 O ATOM 387 CB CYS A 27 1.735 -4.412 -6.131 1.00 1.14 C ATOM 388 SG CYS A 27 0.183 -3.637 -5.574 1.00 61.13 S ATOM 0 H CYS A 27 1.352 -2.346 -7.488 1.00 72.53 H new ATOM 0 HA CYS A 27 3.028 -4.386 -7.848 1.00 24.22 H new ATOM 0 HB2 CYS A 27 1.740 -5.456 -5.818 1.00 1.14 H new ATOM 0 HB3 CYS A 27 2.572 -3.925 -5.630 1.00 1.14 H new ATOM 393 N ILE A 28 2.069 -6.597 -8.542 1.00 21.00 N ATOM 394 CA ILE A 28 1.554 -7.803 -9.179 1.00 4.13 C ATOM 395 C ILE A 28 2.326 -9.037 -8.724 1.00 0.04 C ATOM 396 O ILE A 28 3.401 -8.928 -8.133 1.00 12.24 O ATOM 397 CB ILE A 28 1.626 -7.704 -10.714 1.00 4.41 C ATOM 398 CG1 ILE A 28 2.991 -7.165 -11.148 1.00 61.25 C ATOM 399 CG2 ILE A 28 0.509 -6.816 -11.240 1.00 54.22 C ATOM 400 CD1 ILE A 28 3.122 -6.989 -12.645 1.00 44.31 C ATOM 0 H ILE A 28 3.057 -6.641 -8.292 1.00 21.00 H new ATOM 0 HA ILE A 28 0.511 -7.898 -8.878 1.00 4.13 H new ATOM 0 HB ILE A 28 1.499 -8.702 -11.134 1.00 4.41 H new ATOM 0 HG12 ILE A 28 3.166 -6.206 -10.661 1.00 61.25 H new ATOM 0 HG13 ILE A 28 3.769 -7.845 -10.801 1.00 61.25 H new ATOM 0 HG21 ILE A 28 0.573 -6.756 -12.326 1.00 54.22 H new ATOM 0 HG22 ILE A 28 -0.455 -7.238 -10.956 1.00 54.22 H new ATOM 0 HG23 ILE A 28 0.607 -5.817 -10.815 1.00 54.22 H new ATOM 0 HD11 ILE A 28 4.114 -6.604 -12.881 1.00 44.31 H new ATOM 0 HD12 ILE A 28 2.979 -7.950 -13.138 1.00 44.31 H new ATOM 0 HD13 ILE A 28 2.367 -6.286 -12.996 1.00 44.31 H new ATOM 412 N CYS A 29 1.772 -10.211 -9.004 1.00 74.53 N ATOM 413 CA CYS A 29 2.407 -11.468 -8.626 1.00 1.33 C ATOM 414 C CYS A 29 3.579 -11.785 -9.550 1.00 42.41 C ATOM 415 O CYS A 29 3.391 -12.071 -10.732 1.00 74.35 O ATOM 416 CB CYS A 29 1.390 -12.610 -8.664 1.00 11.10 C ATOM 417 SG CYS A 29 2.137 -14.271 -8.661 1.00 21.42 S ATOM 0 H CYS A 29 0.883 -10.319 -9.492 1.00 74.53 H new ATOM 0 HA CYS A 29 2.786 -11.363 -7.610 1.00 1.33 H new ATOM 0 HB2 CYS A 29 0.727 -12.520 -7.804 1.00 11.10 H new ATOM 0 HB3 CYS A 29 0.772 -12.503 -9.556 1.00 11.10 H new ATOM 422 N ARG A 30 4.789 -11.731 -9.002 1.00 51.14 N ATOM 423 CA ARG A 30 5.992 -12.011 -9.777 1.00 74.03 C ATOM 424 C ARG A 30 6.782 -13.160 -9.158 1.00 2.32 C ATOM 425 O ARG A 30 6.438 -13.657 -8.086 1.00 44.52 O ATOM 426 CB ARG A 30 6.870 -10.762 -9.865 1.00 2.23 C ATOM 427 CG ARG A 30 6.268 -9.545 -9.181 1.00 44.12 C ATOM 428 CD ARG A 30 6.981 -9.230 -7.875 1.00 32.50 C ATOM 429 NE ARG A 30 7.642 -7.929 -7.912 1.00 14.45 N ATOM 430 CZ ARG A 30 8.870 -7.741 -8.380 1.00 24.11 C ATOM 431 NH1 ARG A 30 9.568 -8.766 -8.849 1.00 61.13 N ATOM 432 NH2 ARG A 30 9.403 -6.526 -8.380 1.00 4.11 N ATOM 0 H ARG A 30 4.962 -11.496 -8.025 1.00 51.14 H new ATOM 0 HA ARG A 30 5.687 -12.303 -10.782 1.00 74.03 H new ATOM 0 HB2 ARG A 30 7.840 -10.978 -9.417 1.00 2.23 H new ATOM 0 HB3 ARG A 30 7.049 -10.527 -10.914 1.00 2.23 H new ATOM 0 HG2 ARG A 30 6.330 -8.684 -9.847 1.00 44.12 H new ATOM 0 HG3 ARG A 30 5.210 -9.722 -8.986 1.00 44.12 H new ATOM 0 HD2 ARG A 30 6.262 -9.248 -7.056 1.00 32.50 H new ATOM 0 HD3 ARG A 30 7.719 -10.006 -7.669 1.00 32.50 H new ATOM 0 HE ARG A 30 7.132 -7.119 -7.559 1.00 14.45 H new ATOM 0 HH11 ARG A 30 9.162 -9.702 -8.851 1.00 61.13 H new ATOM 0 HH12 ARG A 30 10.511 -8.619 -9.208 1.00 61.13 H new ATOM 0 HH21 ARG A 30 8.869 -5.735 -8.020 1.00 4.11 H new ATOM 0 HH22 ARG A 30 10.347 -6.383 -8.740 1.00 4.11 H new ATOM 446 N GLY A 31 7.844 -13.577 -9.841 1.00 73.32 N ATOM 447 CA GLY A 31 8.666 -14.664 -9.343 1.00 71.52 C ATOM 448 C GLY A 31 9.233 -14.379 -7.967 1.00 10.12 C ATOM 449 O GLY A 31 9.698 -15.287 -7.279 1.00 43.14 O ATOM 0 H GLY A 31 8.149 -13.181 -10.730 1.00 73.32 H new ATOM 0 HA2 GLY A 31 8.072 -15.577 -9.306 1.00 71.52 H new ATOM 0 HA3 GLY A 31 9.485 -14.845 -10.040 1.00 71.52 H new ATOM 453 N ASN A 32 9.196 -13.113 -7.564 1.00 52.11 N ATOM 454 CA ASN A 32 9.712 -12.710 -6.261 1.00 43.21 C ATOM 455 C ASN A 32 9.034 -13.493 -5.141 1.00 65.21 C ATOM 456 O ASN A 32 9.476 -13.463 -3.993 1.00 54.11 O ATOM 457 CB ASN A 32 9.503 -11.209 -6.048 1.00 72.22 C ATOM 458 CG ASN A 32 8.338 -10.914 -5.123 1.00 52.45 C ATOM 459 OD1 ASN A 32 7.223 -10.653 -5.575 1.00 73.04 O ATOM 460 ND2 ASN A 32 8.592 -10.953 -3.821 1.00 1.43 N ATOM 0 H ASN A 32 8.814 -12.349 -8.121 1.00 52.11 H new ATOM 0 HA ASN A 32 10.780 -12.928 -6.238 1.00 43.21 H new ATOM 0 HB2 ASN A 32 10.412 -10.773 -5.633 1.00 72.22 H new ATOM 0 HB3 ASN A 32 9.330 -10.729 -7.011 1.00 72.22 H new ATOM 0 HD21 ASN A 32 7.848 -10.762 -3.150 1.00 1.43 H new ATOM 0 HD22 ASN A 32 9.532 -11.174 -3.491 1.00 1.43 H new ATOM 467 N GLY A 33 7.959 -14.195 -5.484 1.00 72.43 N ATOM 468 CA GLY A 33 7.237 -14.977 -4.497 1.00 65.54 C ATOM 469 C GLY A 33 6.205 -14.157 -3.750 1.00 31.43 C ATOM 470 O GLY A 33 5.946 -14.398 -2.570 1.00 63.13 O ATOM 0 H GLY A 33 7.575 -14.236 -6.428 1.00 72.43 H new ATOM 0 HA2 GLY A 33 6.743 -15.814 -4.991 1.00 65.54 H new ATOM 0 HA3 GLY A 33 7.945 -15.400 -3.785 1.00 65.54 H new ATOM 474 N TYR A 34 5.614 -13.185 -4.436 1.00 23.33 N ATOM 475 CA TYR A 34 4.607 -12.324 -3.828 1.00 1.11 C ATOM 476 C TYR A 34 4.126 -11.266 -4.817 1.00 21.32 C ATOM 477 O TYR A 34 4.770 -11.012 -5.835 1.00 24.40 O ATOM 478 CB TYR A 34 5.171 -11.649 -2.576 1.00 40.04 C ATOM 479 CG TYR A 34 4.299 -10.535 -2.044 1.00 55.31 C ATOM 480 CD1 TYR A 34 3.157 -10.813 -1.303 1.00 31.20 C ATOM 481 CD2 TYR A 34 4.617 -9.203 -2.282 1.00 33.14 C ATOM 482 CE1 TYR A 34 2.357 -9.798 -0.815 1.00 74.25 C ATOM 483 CE2 TYR A 34 3.823 -8.182 -1.797 1.00 0.43 C ATOM 484 CZ TYR A 34 2.694 -8.484 -1.065 1.00 31.23 C ATOM 485 OH TYR A 34 1.900 -7.470 -0.580 1.00 20.34 O ATOM 0 H TYR A 34 5.815 -12.974 -5.413 1.00 23.33 H new ATOM 0 HA TYR A 34 3.757 -12.945 -3.546 1.00 1.11 H new ATOM 0 HB2 TYR A 34 5.303 -12.400 -1.797 1.00 40.04 H new ATOM 0 HB3 TYR A 34 6.159 -11.249 -2.803 1.00 40.04 H new ATOM 0 HD1 TYR A 34 2.890 -11.841 -1.105 1.00 31.20 H new ATOM 0 HD2 TYR A 34 5.500 -8.962 -2.856 1.00 33.14 H new ATOM 0 HE1 TYR A 34 1.473 -10.032 -0.241 1.00 74.25 H new ATOM 0 HE2 TYR A 34 4.085 -7.152 -1.990 1.00 0.43 H new ATOM 0 HH TYR A 34 2.277 -6.605 -0.843 1.00 20.34 H new ATOM 495 N CYS A 35 2.989 -10.652 -4.509 1.00 10.31 N ATOM 496 CA CYS A 35 2.419 -9.621 -5.368 1.00 62.13 C ATOM 497 C CYS A 35 3.239 -8.336 -5.294 1.00 23.31 C ATOM 498 O CYS A 35 2.797 -7.337 -4.729 1.00 3.02 O ATOM 499 CB CYS A 35 0.970 -9.338 -4.968 1.00 51.23 C ATOM 500 SG CYS A 35 0.147 -8.079 -5.997 1.00 21.50 S ATOM 0 H CYS A 35 2.444 -10.851 -3.670 1.00 10.31 H new ATOM 0 HA CYS A 35 2.441 -9.986 -6.395 1.00 62.13 H new ATOM 0 HB2 CYS A 35 0.401 -10.266 -5.024 1.00 51.23 H new ATOM 0 HB3 CYS A 35 0.948 -9.013 -3.928 1.00 51.23 H new ATOM 0 HG CYS A 35 -0.698 -8.658 -6.797 1.00 21.50 H new ATOM 505 N GLY A 36 4.437 -8.371 -5.870 1.00 25.25 N ATOM 506 CA GLY A 36 5.300 -7.205 -5.858 1.00 4.53 C ATOM 507 C GLY A 36 5.021 -6.265 -7.014 1.00 21.00 C ATOM 508 O GLY A 36 4.876 -6.701 -8.156 1.00 24.42 O ATOM 0 H GLY A 36 4.825 -9.186 -6.345 1.00 25.25 H new ATOM 0 HA2 GLY A 36 5.168 -6.669 -4.918 1.00 4.53 H new ATOM 0 HA3 GLY A 36 6.341 -7.527 -5.898 1.00 4.53 H new