USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0.0861 USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.0908 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00707 USER MOD Single : A 8 ASN : amide:sc= -0.0476 K(o=-0.048,f=-3.5!) USER MOD Single : A 23 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.14) USER MOD Single : A 26 THR OG1 : rot 120:sc= 0.867 USER MOD Single : A 33 LYS NZ :NH3+ -115:sc= 0.585 (180deg=-0.705) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.672 11.912 5.440 1.00 3.04 N ATOM 2 CA ALA A 1 -7.271 12.107 5.908 1.00 2.79 C ATOM 3 C ALA A 1 -6.314 11.585 4.838 1.00 2.30 C ATOM 4 O ALA A 1 -6.682 10.750 4.036 1.00 2.15 O ATOM 5 CB ALA A 1 -7.046 11.332 7.208 1.00 2.88 C ATOM 0 H1 ALA A 1 -9.135 12.837 5.336 1.00 3.04 H new ATOM 0 H2 ALA A 1 -8.667 11.422 4.522 1.00 3.04 H new ATOM 0 H3 ALA A 1 -9.194 11.340 6.134 1.00 3.04 H new ATOM 0 HA ALA A 1 -7.090 13.167 6.087 1.00 2.79 H new ATOM 0 HB1 ALA A 1 -6.020 11.478 7.546 1.00 2.88 H new ATOM 0 HB2 ALA A 1 -7.734 11.694 7.971 1.00 2.88 H new ATOM 0 HB3 ALA A 1 -7.223 10.271 7.034 1.00 2.88 H new ATOM 13 N PRO A 2 -5.111 12.088 4.866 1.00 2.32 N ATOM 14 CA PRO A 2 -4.062 11.691 3.915 1.00 2.06 C ATOM 15 C PRO A 2 -3.487 10.331 4.313 1.00 1.56 C ATOM 16 O PRO A 2 -2.520 10.246 5.042 1.00 2.04 O ATOM 17 CB PRO A 2 -3.014 12.799 4.050 1.00 2.62 C ATOM 18 CG PRO A 2 -3.243 13.449 5.437 1.00 3.07 C ATOM 19 CD PRO A 2 -4.684 13.099 5.854 1.00 2.90 C ATOM 0 HA PRO A 2 -4.419 11.584 2.891 1.00 2.06 H new ATOM 0 HB2 PRO A 2 -2.006 12.392 3.973 1.00 2.62 H new ATOM 0 HB3 PRO A 2 -3.122 13.535 3.253 1.00 2.62 H new ATOM 0 HG2 PRO A 2 -2.526 13.070 6.165 1.00 3.07 H new ATOM 0 HG3 PRO A 2 -3.106 14.529 5.386 1.00 3.07 H new ATOM 0 HD2 PRO A 2 -4.720 12.704 6.869 1.00 2.90 H new ATOM 0 HD3 PRO A 2 -5.330 13.977 5.830 1.00 2.90 H new ATOM 27 N LEU A 3 -4.084 9.270 3.850 1.00 0.89 N ATOM 28 CA LEU A 3 -3.580 7.918 4.215 1.00 0.73 C ATOM 29 C LEU A 3 -2.312 7.599 3.425 1.00 0.55 C ATOM 30 O LEU A 3 -2.239 7.817 2.231 1.00 0.55 O ATOM 31 CB LEU A 3 -4.643 6.869 3.890 1.00 0.90 C ATOM 32 CG LEU A 3 -5.913 7.169 4.682 1.00 1.16 C ATOM 33 CD1 LEU A 3 -7.035 6.243 4.209 1.00 1.56 C ATOM 34 CD2 LEU A 3 -5.646 6.939 6.172 1.00 1.83 C ATOM 0 H LEU A 3 -4.898 9.280 3.235 1.00 0.89 H new ATOM 0 HA LEU A 3 -3.357 7.904 5.282 1.00 0.73 H new ATOM 0 HB2 LEU A 3 -4.859 6.873 2.822 1.00 0.90 H new ATOM 0 HB3 LEU A 3 -4.274 5.873 4.137 1.00 0.90 H new ATOM 0 HG LEU A 3 -6.210 8.206 4.524 1.00 1.16 H new ATOM 0 HD11 LEU A 3 -7.944 6.455 4.773 1.00 1.56 H new ATOM 0 HD12 LEU A 3 -7.220 6.408 3.148 1.00 1.56 H new ATOM 0 HD13 LEU A 3 -6.742 5.205 4.369 1.00 1.56 H new ATOM 0 HD21 LEU A 3 -6.551 7.152 6.741 1.00 1.83 H new ATOM 0 HD22 LEU A 3 -5.352 5.902 6.333 1.00 1.83 H new ATOM 0 HD23 LEU A 3 -4.845 7.599 6.504 1.00 1.83 H new ATOM 46 N SER A 4 -1.323 7.067 4.084 1.00 0.54 N ATOM 47 CA SER A 4 -0.060 6.705 3.390 1.00 0.46 C ATOM 48 C SER A 4 0.595 5.556 4.154 1.00 0.36 C ATOM 49 O SER A 4 0.100 5.120 5.174 1.00 0.47 O ATOM 50 CB SER A 4 0.879 7.911 3.357 1.00 0.59 C ATOM 51 OG SER A 4 0.287 8.988 4.072 1.00 1.08 O ATOM 0 H SER A 4 -1.337 6.866 5.084 1.00 0.54 H new ATOM 0 HA SER A 4 -0.269 6.401 2.364 1.00 0.46 H new ATOM 0 HB2 SER A 4 1.840 7.650 3.800 1.00 0.59 H new ATOM 0 HB3 SER A 4 1.073 8.207 2.326 1.00 0.59 H new ATOM 0 HG SER A 4 0.888 9.762 4.054 1.00 1.08 H new ATOM 57 N CYS A 5 1.698 5.057 3.678 1.00 0.30 N ATOM 58 CA CYS A 5 2.363 3.934 4.388 1.00 0.30 C ATOM 59 C CYS A 5 3.592 4.454 5.131 1.00 0.35 C ATOM 60 O CYS A 5 4.608 3.793 5.204 1.00 0.42 O ATOM 61 CB CYS A 5 2.789 2.875 3.372 1.00 0.38 C ATOM 62 SG CYS A 5 1.744 2.997 1.899 1.00 0.38 S ATOM 0 H CYS A 5 2.167 5.377 2.831 1.00 0.30 H new ATOM 0 HA CYS A 5 1.669 3.494 5.104 1.00 0.30 H new ATOM 0 HB2 CYS A 5 3.835 3.016 3.101 1.00 0.38 H new ATOM 0 HB3 CYS A 5 2.704 1.880 3.810 1.00 0.38 H new ATOM 67 N GLY A 6 3.511 5.632 5.688 1.00 0.45 N ATOM 68 CA GLY A 6 4.678 6.184 6.429 1.00 0.57 C ATOM 69 C GLY A 6 4.855 5.411 7.735 1.00 0.57 C ATOM 70 O GLY A 6 5.933 4.956 8.058 1.00 0.67 O ATOM 0 H GLY A 6 2.688 6.234 5.661 1.00 0.45 H new ATOM 0 HA2 GLY A 6 5.580 6.106 5.821 1.00 0.57 H new ATOM 0 HA3 GLY A 6 4.524 7.243 6.637 1.00 0.57 H new ATOM 74 N ARG A 7 3.803 5.255 8.489 1.00 0.60 N ATOM 75 CA ARG A 7 3.919 4.508 9.769 1.00 0.65 C ATOM 76 C ARG A 7 4.026 3.013 9.472 1.00 0.56 C ATOM 77 O ARG A 7 4.731 2.288 10.146 1.00 0.64 O ATOM 78 CB ARG A 7 2.684 4.771 10.635 1.00 0.78 C ATOM 79 CG ARG A 7 3.043 4.591 12.113 1.00 1.12 C ATOM 80 CD ARG A 7 4.216 5.506 12.474 1.00 1.54 C ATOM 81 NE ARG A 7 5.454 4.690 12.631 1.00 1.79 N ATOM 82 CZ ARG A 7 6.542 5.023 11.983 1.00 1.85 C ATOM 83 NH1 ARG A 7 7.192 6.109 12.318 1.00 2.29 N ATOM 84 NH2 ARG A 7 6.972 4.270 11.000 1.00 1.72 N ATOM 0 H ARG A 7 2.872 5.611 8.274 1.00 0.60 H new ATOM 0 HA ARG A 7 4.809 4.840 10.304 1.00 0.65 H new ATOM 0 HB2 ARG A 7 2.314 5.781 10.461 1.00 0.78 H new ATOM 0 HB3 ARG A 7 1.882 4.086 10.359 1.00 0.78 H new ATOM 0 HG2 ARG A 7 2.181 4.825 12.738 1.00 1.12 H new ATOM 0 HG3 ARG A 7 3.306 3.552 12.309 1.00 1.12 H new ATOM 0 HD2 ARG A 7 4.358 6.256 11.696 1.00 1.54 H new ATOM 0 HD3 ARG A 7 4.002 6.042 13.398 1.00 1.54 H new ATOM 0 HE ARG A 7 5.453 3.874 13.242 1.00 1.79 H new ATOM 0 HH11 ARG A 7 6.851 6.693 13.082 1.00 2.29 H new ATOM 0 HH12 ARG A 7 8.040 6.371 11.815 1.00 2.29 H new ATOM 0 HH21 ARG A 7 6.459 3.427 10.741 1.00 1.72 H new ATOM 0 HH22 ARG A 7 7.819 4.527 10.494 1.00 1.72 H new ATOM 98 N ASN A 8 3.335 2.547 8.469 1.00 0.49 N ATOM 99 CA ASN A 8 3.400 1.097 8.132 1.00 0.48 C ATOM 100 C ASN A 8 4.776 0.773 7.550 1.00 0.44 C ATOM 101 O ASN A 8 5.277 -0.325 7.695 1.00 0.56 O ATOM 102 CB ASN A 8 2.323 0.755 7.100 1.00 0.51 C ATOM 103 CG ASN A 8 0.999 1.401 7.504 1.00 0.60 C ATOM 104 OD1 ASN A 8 0.732 2.532 7.151 1.00 0.78 O ATOM 105 ND2 ASN A 8 0.154 0.727 8.236 1.00 0.80 N ATOM 0 H ASN A 8 2.729 3.106 7.869 1.00 0.49 H new ATOM 0 HA ASN A 8 3.234 0.511 9.036 1.00 0.48 H new ATOM 0 HB2 ASN A 8 2.625 1.108 6.114 1.00 0.51 H new ATOM 0 HB3 ASN A 8 2.204 -0.326 7.029 1.00 0.51 H new ATOM 0 HD21 ASN A 8 -0.732 1.150 8.512 1.00 0.80 H new ATOM 0 HD22 ASN A 8 0.380 -0.223 8.532 1.00 0.80 H new ATOM 112 N GLY A 9 5.390 1.714 6.888 1.00 0.40 N ATOM 113 CA GLY A 9 6.730 1.455 6.297 1.00 0.42 C ATOM 114 C GLY A 9 6.567 0.657 5.005 1.00 0.37 C ATOM 115 O GLY A 9 7.214 -0.349 4.802 1.00 0.48 O ATOM 0 H GLY A 9 5.020 2.652 6.731 1.00 0.40 H new ATOM 0 HA2 GLY A 9 7.239 2.397 6.094 1.00 0.42 H new ATOM 0 HA3 GLY A 9 7.351 0.903 7.003 1.00 0.42 H new ATOM 119 N GLY A 10 5.710 1.099 4.128 1.00 0.34 N ATOM 120 CA GLY A 10 5.508 0.363 2.849 1.00 0.35 C ATOM 121 C GLY A 10 5.433 1.362 1.697 1.00 0.33 C ATOM 122 O GLY A 10 5.693 2.536 1.868 1.00 0.43 O ATOM 0 H GLY A 10 5.141 1.938 4.241 1.00 0.34 H new ATOM 0 HA2 GLY A 10 6.328 -0.337 2.686 1.00 0.35 H new ATOM 0 HA3 GLY A 10 4.591 -0.225 2.896 1.00 0.35 H new ATOM 126 N VAL A 11 5.074 0.912 0.527 1.00 0.30 N ATOM 127 CA VAL A 11 4.981 1.846 -0.629 1.00 0.31 C ATOM 128 C VAL A 11 3.517 1.990 -1.044 1.00 0.29 C ATOM 129 O VAL A 11 2.698 1.136 -0.770 1.00 0.37 O ATOM 130 CB VAL A 11 5.798 1.308 -1.809 1.00 0.37 C ATOM 131 CG1 VAL A 11 6.894 2.313 -2.169 1.00 0.87 C ATOM 132 CG2 VAL A 11 6.445 -0.030 -1.432 1.00 0.87 C ATOM 0 H VAL A 11 4.842 -0.060 0.322 1.00 0.30 H new ATOM 0 HA VAL A 11 5.379 2.818 -0.338 1.00 0.31 H new ATOM 0 HB VAL A 11 5.136 1.160 -2.662 1.00 0.37 H new ATOM 0 HG11 VAL A 11 7.476 1.932 -3.008 1.00 0.87 H new ATOM 0 HG12 VAL A 11 6.439 3.264 -2.445 1.00 0.87 H new ATOM 0 HG13 VAL A 11 7.549 2.460 -1.310 1.00 0.87 H new ATOM 0 HG21 VAL A 11 7.024 -0.405 -2.276 1.00 0.87 H new ATOM 0 HG22 VAL A 11 7.104 0.113 -0.575 1.00 0.87 H new ATOM 0 HG23 VAL A 11 5.668 -0.750 -1.176 1.00 0.87 H new ATOM 142 N CYS A 12 3.183 3.066 -1.700 1.00 0.33 N ATOM 143 CA CYS A 12 1.773 3.271 -2.132 1.00 0.34 C ATOM 144 C CYS A 12 1.594 2.743 -3.555 1.00 0.34 C ATOM 145 O CYS A 12 1.720 3.475 -4.516 1.00 0.43 O ATOM 146 CB CYS A 12 1.443 4.764 -2.103 1.00 0.39 C ATOM 147 SG CYS A 12 1.243 5.311 -0.389 1.00 0.41 S ATOM 0 H CYS A 12 3.828 3.814 -1.956 1.00 0.33 H new ATOM 0 HA CYS A 12 1.106 2.735 -1.456 1.00 0.34 H new ATOM 0 HB2 CYS A 12 2.239 5.332 -2.586 1.00 0.39 H new ATOM 0 HB3 CYS A 12 0.529 4.955 -2.665 1.00 0.39 H new ATOM 152 N ILE A 13 1.295 1.483 -3.699 1.00 0.31 N ATOM 153 CA ILE A 13 1.102 0.916 -5.060 1.00 0.33 C ATOM 154 C ILE A 13 -0.394 0.890 -5.379 1.00 0.33 C ATOM 155 O ILE A 13 -1.188 0.438 -4.578 1.00 0.34 O ATOM 156 CB ILE A 13 1.658 -0.508 -5.094 1.00 0.35 C ATOM 157 CG1 ILE A 13 3.039 -0.526 -4.435 1.00 0.46 C ATOM 158 CG2 ILE A 13 1.781 -0.984 -6.542 1.00 0.46 C ATOM 159 CD1 ILE A 13 3.686 -1.893 -4.652 1.00 0.46 C ATOM 0 H ILE A 13 1.176 0.821 -2.932 1.00 0.31 H new ATOM 0 HA ILE A 13 1.624 1.526 -5.797 1.00 0.33 H new ATOM 0 HB ILE A 13 0.982 -1.172 -4.555 1.00 0.35 H new ATOM 0 HG12 ILE A 13 3.667 0.257 -4.859 1.00 0.46 H new ATOM 0 HG13 ILE A 13 2.948 -0.319 -3.369 1.00 0.46 H new ATOM 0 HG21 ILE A 13 2.178 -1.999 -6.559 1.00 0.46 H new ATOM 0 HG22 ILE A 13 0.799 -0.970 -7.014 1.00 0.46 H new ATOM 0 HG23 ILE A 13 2.454 -0.322 -7.087 1.00 0.46 H new ATOM 0 HD11 ILE A 13 4.670 -1.908 -4.183 1.00 0.46 H new ATOM 0 HD12 ILE A 13 3.060 -2.667 -4.207 1.00 0.46 H new ATOM 0 HD13 ILE A 13 3.790 -2.081 -5.721 1.00 0.46 H new ATOM 171 N PRO A 14 -0.735 1.380 -6.540 1.00 0.38 N ATOM 172 CA PRO A 14 -2.132 1.429 -6.996 1.00 0.41 C ATOM 173 C PRO A 14 -2.584 0.046 -7.466 1.00 0.36 C ATOM 174 O PRO A 14 -1.796 -0.873 -7.561 1.00 0.39 O ATOM 175 CB PRO A 14 -2.096 2.421 -8.161 1.00 0.52 C ATOM 176 CG PRO A 14 -0.633 2.450 -8.664 1.00 0.54 C ATOM 177 CD PRO A 14 0.238 1.930 -7.505 1.00 0.46 C ATOM 0 HA PRO A 14 -2.831 1.728 -6.214 1.00 0.41 H new ATOM 0 HB2 PRO A 14 -2.774 2.111 -8.956 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -2.415 3.412 -7.838 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -0.515 1.825 -9.549 1.00 0.54 H new ATOM 0 HG3 PRO A 14 -0.340 3.461 -8.946 1.00 0.54 H new ATOM 0 HD2 PRO A 14 0.938 1.166 -7.844 1.00 0.46 H new ATOM 0 HD3 PRO A 14 0.830 2.730 -7.061 1.00 0.46 H new ATOM 185 N ILE A 15 -3.849 -0.100 -7.760 1.00 0.37 N ATOM 186 CA ILE A 15 -4.377 -1.413 -8.226 1.00 0.38 C ATOM 187 C ILE A 15 -4.203 -2.461 -7.115 1.00 0.34 C ATOM 188 O ILE A 15 -5.032 -2.573 -6.235 1.00 0.42 O ATOM 189 CB ILE A 15 -3.645 -1.846 -9.502 1.00 0.45 C ATOM 190 CG1 ILE A 15 -3.712 -0.717 -10.534 1.00 0.57 C ATOM 191 CG2 ILE A 15 -4.315 -3.094 -10.082 1.00 0.53 C ATOM 192 CD1 ILE A 15 -5.147 -0.578 -11.046 1.00 0.74 C ATOM 0 H ILE A 15 -4.545 0.643 -7.696 1.00 0.37 H new ATOM 0 HA ILE A 15 -5.439 -1.320 -8.455 1.00 0.38 H new ATOM 0 HB ILE A 15 -2.605 -2.068 -9.262 1.00 0.45 H new ATOM 0 HG12 ILE A 15 -3.382 0.220 -10.085 1.00 0.57 H new ATOM 0 HG13 ILE A 15 -3.037 -0.928 -11.364 1.00 0.57 H new ATOM 0 HG21 ILE A 15 -3.793 -3.399 -10.989 1.00 0.53 H new ATOM 0 HG22 ILE A 15 -4.275 -3.901 -9.351 1.00 0.53 H new ATOM 0 HG23 ILE A 15 -5.355 -2.871 -10.320 1.00 0.53 H new ATOM 0 HD11 ILE A 15 -5.195 0.226 -11.781 1.00 0.74 H new ATOM 0 HD12 ILE A 15 -5.460 -1.513 -11.510 1.00 0.74 H new ATOM 0 HD13 ILE A 15 -5.810 -0.347 -10.212 1.00 0.74 H new ATOM 204 N ARG A 16 -3.145 -3.229 -7.136 1.00 0.31 N ATOM 205 CA ARG A 16 -2.953 -4.248 -6.069 1.00 0.34 C ATOM 206 C ARG A 16 -1.460 -4.469 -5.843 1.00 0.34 C ATOM 207 O ARG A 16 -0.639 -4.094 -6.655 1.00 0.50 O ATOM 208 CB ARG A 16 -3.602 -5.568 -6.496 1.00 0.44 C ATOM 209 CG ARG A 16 -3.092 -5.965 -7.882 1.00 0.53 C ATOM 210 CD ARG A 16 -2.301 -7.272 -7.780 1.00 0.82 C ATOM 211 NE ARG A 16 -3.167 -8.336 -7.198 1.00 1.06 N ATOM 212 CZ ARG A 16 -2.634 -9.280 -6.468 1.00 1.15 C ATOM 213 NH1 ARG A 16 -2.430 -9.078 -5.190 1.00 1.71 N ATOM 214 NH2 ARG A 16 -2.300 -10.421 -7.018 1.00 1.55 N ATOM 0 H ARG A 16 -2.411 -3.193 -7.843 1.00 0.31 H new ATOM 0 HA ARG A 16 -3.416 -3.898 -5.146 1.00 0.34 H new ATOM 0 HB2 ARG A 16 -3.369 -6.350 -5.774 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -4.687 -5.463 -6.513 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -3.930 -6.087 -8.568 1.00 0.53 H new ATOM 0 HG3 ARG A 16 -2.460 -5.176 -8.288 1.00 0.53 H new ATOM 0 HD2 ARG A 16 -1.950 -7.574 -8.767 1.00 0.82 H new ATOM 0 HD3 ARG A 16 -1.418 -7.127 -7.158 1.00 0.82 H new ATOM 0 HE ARG A 16 -4.173 -8.328 -7.369 1.00 1.06 H new ATOM 0 HH11 ARG A 16 -2.687 -8.186 -4.767 1.00 1.71 H new ATOM 0 HH12 ARG A 16 -2.014 -9.813 -4.618 1.00 1.71 H new ATOM 0 HH21 ARG A 16 -2.456 -10.572 -8.015 1.00 1.55 H new ATOM 0 HH22 ARG A 16 -1.884 -11.159 -6.450 1.00 1.55 H new ATOM 228 N CYS A 17 -1.102 -5.083 -4.751 1.00 0.38 N ATOM 229 CA CYS A 17 0.338 -5.333 -4.483 1.00 0.41 C ATOM 230 C CYS A 17 0.745 -6.655 -5.134 1.00 0.40 C ATOM 231 O CYS A 17 0.059 -7.648 -4.989 1.00 0.48 O ATOM 232 CB CYS A 17 0.572 -5.419 -2.974 1.00 0.50 C ATOM 233 SG CYS A 17 -0.250 -4.030 -2.156 1.00 0.50 S ATOM 0 H CYS A 17 -1.744 -5.422 -4.034 1.00 0.38 H new ATOM 0 HA CYS A 17 0.933 -4.518 -4.895 1.00 0.41 H new ATOM 0 HB2 CYS A 17 0.185 -6.362 -2.588 1.00 0.50 H new ATOM 0 HB3 CYS A 17 1.640 -5.401 -2.759 1.00 0.50 H new ATOM 238 N PRO A 18 1.849 -6.629 -5.827 1.00 0.48 N ATOM 239 CA PRO A 18 2.381 -7.817 -6.510 1.00 0.60 C ATOM 240 C PRO A 18 3.076 -8.727 -5.497 1.00 0.47 C ATOM 241 O PRO A 18 3.864 -8.278 -4.692 1.00 0.47 O ATOM 242 CB PRO A 18 3.387 -7.239 -7.508 1.00 0.81 C ATOM 243 CG PRO A 18 3.787 -5.846 -6.965 1.00 0.80 C ATOM 244 CD PRO A 18 2.669 -5.413 -5.996 1.00 0.60 C ATOM 0 HA PRO A 18 1.614 -8.421 -6.996 1.00 0.60 H new ATOM 0 HB2 PRO A 18 4.260 -7.886 -7.599 1.00 0.81 H new ATOM 0 HB3 PRO A 18 2.946 -7.157 -8.501 1.00 0.81 H new ATOM 0 HG2 PRO A 18 4.748 -5.891 -6.452 1.00 0.80 H new ATOM 0 HG3 PRO A 18 3.893 -5.129 -7.779 1.00 0.80 H new ATOM 0 HD2 PRO A 18 3.076 -5.071 -5.044 1.00 0.60 H new ATOM 0 HD3 PRO A 18 2.083 -4.590 -6.406 1.00 0.60 H new ATOM 252 N VAL A 19 2.790 -9.999 -5.530 1.00 0.50 N ATOM 253 CA VAL A 19 3.438 -10.928 -4.564 1.00 0.45 C ATOM 254 C VAL A 19 4.949 -10.935 -4.811 1.00 0.48 C ATOM 255 O VAL A 19 5.396 -10.644 -5.901 1.00 0.57 O ATOM 256 CB VAL A 19 2.875 -12.340 -4.757 1.00 0.58 C ATOM 257 CG1 VAL A 19 1.396 -12.357 -4.365 1.00 0.66 C ATOM 258 CG2 VAL A 19 3.017 -12.757 -6.223 1.00 0.75 C ATOM 0 H VAL A 19 2.137 -10.434 -6.182 1.00 0.50 H new ATOM 0 HA VAL A 19 3.237 -10.599 -3.544 1.00 0.45 H new ATOM 0 HB VAL A 19 3.428 -13.037 -4.128 1.00 0.58 H new ATOM 0 HG11 VAL A 19 0.995 -13.361 -4.502 1.00 0.66 H new ATOM 0 HG12 VAL A 19 1.293 -12.065 -3.320 1.00 0.66 H new ATOM 0 HG13 VAL A 19 0.845 -11.657 -4.993 1.00 0.66 H new ATOM 0 HG21 VAL A 19 2.616 -13.762 -6.356 1.00 0.75 H new ATOM 0 HG22 VAL A 19 2.467 -12.060 -6.855 1.00 0.75 H new ATOM 0 HG23 VAL A 19 4.070 -12.747 -6.504 1.00 0.75 H new ATOM 268 N PRO A 20 5.692 -11.267 -3.787 1.00 0.49 N ATOM 269 CA PRO A 20 5.142 -11.619 -2.462 1.00 0.47 C ATOM 270 C PRO A 20 4.782 -10.366 -1.647 1.00 0.40 C ATOM 271 O PRO A 20 4.448 -10.457 -0.482 1.00 0.46 O ATOM 272 CB PRO A 20 6.294 -12.373 -1.792 1.00 0.60 C ATOM 273 CG PRO A 20 7.590 -11.918 -2.508 1.00 0.66 C ATOM 274 CD PRO A 20 7.163 -11.333 -3.868 1.00 0.60 C ATOM 0 HA PRO A 20 4.222 -12.199 -2.535 1.00 0.47 H new ATOM 0 HB2 PRO A 20 6.339 -12.146 -0.727 1.00 0.60 H new ATOM 0 HB3 PRO A 20 6.158 -13.451 -1.883 1.00 0.60 H new ATOM 0 HG2 PRO A 20 8.118 -11.172 -1.915 1.00 0.66 H new ATOM 0 HG3 PRO A 20 8.272 -12.757 -2.645 1.00 0.66 H new ATOM 0 HD2 PRO A 20 7.598 -10.347 -4.032 1.00 0.60 H new ATOM 0 HD3 PRO A 20 7.489 -11.966 -4.694 1.00 0.60 H new ATOM 282 N MET A 21 4.845 -9.200 -2.236 1.00 0.35 N ATOM 283 CA MET A 21 4.503 -7.968 -1.476 1.00 0.31 C ATOM 284 C MET A 21 3.030 -8.023 -1.068 1.00 0.29 C ATOM 285 O MET A 21 2.149 -8.125 -1.900 1.00 0.39 O ATOM 286 CB MET A 21 4.743 -6.740 -2.355 1.00 0.31 C ATOM 287 CG MET A 21 4.866 -5.498 -1.474 1.00 0.34 C ATOM 288 SD MET A 21 5.327 -4.079 -2.496 1.00 0.41 S ATOM 289 CE MET A 21 7.097 -4.094 -2.120 1.00 1.17 C ATOM 0 H MET A 21 5.118 -9.051 -3.207 1.00 0.35 H new ATOM 0 HA MET A 21 5.129 -7.902 -0.586 1.00 0.31 H new ATOM 0 HB2 MET A 21 5.651 -6.873 -2.943 1.00 0.31 H new ATOM 0 HB3 MET A 21 3.921 -6.618 -3.060 1.00 0.31 H new ATOM 0 HG2 MET A 21 3.921 -5.303 -0.967 1.00 0.34 H new ATOM 0 HG3 MET A 21 5.615 -5.661 -0.699 1.00 0.34 H new ATOM 0 HE1 MET A 21 7.590 -3.283 -2.657 1.00 1.17 H new ATOM 0 HE2 MET A 21 7.242 -3.961 -1.048 1.00 1.17 H new ATOM 0 HE3 MET A 21 7.526 -5.047 -2.429 1.00 1.17 H new ATOM 299 N ARG A 22 2.756 -7.957 0.205 1.00 0.26 N ATOM 300 CA ARG A 22 1.341 -8.012 0.666 1.00 0.28 C ATOM 301 C ARG A 22 0.814 -6.593 0.863 1.00 0.26 C ATOM 302 O ARG A 22 1.534 -5.626 0.705 1.00 0.31 O ATOM 303 CB ARG A 22 1.272 -8.762 1.997 1.00 0.33 C ATOM 304 CG ARG A 22 1.723 -7.838 3.131 1.00 0.39 C ATOM 305 CD ARG A 22 2.596 -8.619 4.114 1.00 0.52 C ATOM 306 NE ARG A 22 3.983 -8.712 3.582 1.00 0.56 N ATOM 307 CZ ARG A 22 4.577 -9.875 3.513 1.00 0.57 C ATOM 308 NH1 ARG A 22 5.034 -10.436 4.604 1.00 0.68 N ATOM 309 NH2 ARG A 22 4.708 -10.475 2.356 1.00 0.60 N ATOM 0 H ARG A 22 3.451 -7.867 0.946 1.00 0.26 H new ATOM 0 HA ARG A 22 0.736 -8.527 -0.080 1.00 0.28 H new ATOM 0 HB2 ARG A 22 0.254 -9.108 2.179 1.00 0.33 H new ATOM 0 HB3 ARG A 22 1.907 -9.647 1.961 1.00 0.33 H new ATOM 0 HG2 ARG A 22 2.281 -6.994 2.726 1.00 0.39 H new ATOM 0 HG3 ARG A 22 0.855 -7.428 3.647 1.00 0.39 H new ATOM 0 HD2 ARG A 22 2.600 -8.124 5.085 1.00 0.52 H new ATOM 0 HD3 ARG A 22 2.186 -9.617 4.267 1.00 0.52 H new ATOM 0 HE ARG A 22 4.469 -7.871 3.272 1.00 0.56 H new ATOM 0 HH11 ARG A 22 4.926 -9.966 5.503 1.00 0.68 H new ATOM 0 HH12 ARG A 22 5.498 -11.343 4.555 1.00 0.68 H new ATOM 0 HH21 ARG A 22 4.347 -10.035 1.510 1.00 0.60 H new ATOM 0 HH22 ARG A 22 5.171 -11.382 2.301 1.00 0.60 H new ATOM 323 N GLN A 23 -0.435 -6.461 1.221 1.00 0.28 N ATOM 324 CA GLN A 23 -1.007 -5.107 1.444 1.00 0.28 C ATOM 325 C GLN A 23 -0.848 -4.746 2.919 1.00 0.31 C ATOM 326 O GLN A 23 -0.895 -5.601 3.780 1.00 0.40 O ATOM 327 CB GLN A 23 -2.491 -5.101 1.074 1.00 0.30 C ATOM 328 CG GLN A 23 -2.818 -3.827 0.295 1.00 0.62 C ATOM 329 CD GLN A 23 -4.310 -3.801 -0.036 1.00 0.87 C ATOM 330 OE1 GLN A 23 -4.726 -4.318 -1.054 1.00 1.14 O ATOM 331 NE2 GLN A 23 -5.140 -3.218 0.786 1.00 1.25 N ATOM 0 H GLN A 23 -1.083 -7.235 1.368 1.00 0.28 H new ATOM 0 HA GLN A 23 -0.485 -4.380 0.822 1.00 0.28 H new ATOM 0 HB2 GLN A 23 -2.730 -5.979 0.473 1.00 0.30 H new ATOM 0 HB3 GLN A 23 -3.102 -5.155 1.975 1.00 0.30 H new ATOM 0 HG2 GLN A 23 -2.550 -2.949 0.883 1.00 0.62 H new ATOM 0 HG3 GLN A 23 -2.230 -3.788 -0.622 1.00 0.62 H new ATOM 0 HE21 GLN A 23 -4.791 -2.784 1.641 1.00 1.25 H new ATOM 0 HE22 GLN A 23 -6.137 -3.197 0.574 1.00 1.25 H new ATOM 340 N ILE A 24 -0.656 -3.493 3.215 1.00 0.31 N ATOM 341 CA ILE A 24 -0.486 -3.081 4.635 1.00 0.38 C ATOM 342 C ILE A 24 -1.113 -1.702 4.851 1.00 0.38 C ATOM 343 O ILE A 24 -0.555 -0.855 5.519 1.00 0.55 O ATOM 344 CB ILE A 24 1.004 -3.017 4.970 1.00 0.44 C ATOM 345 CG1 ILE A 24 1.752 -2.337 3.821 1.00 0.46 C ATOM 346 CG2 ILE A 24 1.552 -4.433 5.162 1.00 0.52 C ATOM 347 CD1 ILE A 24 2.538 -1.148 4.366 1.00 0.55 C ATOM 0 H ILE A 24 -0.609 -2.735 2.534 1.00 0.31 H new ATOM 0 HA ILE A 24 -0.977 -3.807 5.282 1.00 0.38 H new ATOM 0 HB ILE A 24 1.143 -2.448 5.889 1.00 0.44 H new ATOM 0 HG12 ILE A 24 2.428 -3.045 3.342 1.00 0.46 H new ATOM 0 HG13 ILE A 24 1.047 -2.004 3.059 1.00 0.46 H new ATOM 0 HG21 ILE A 24 2.614 -4.383 5.401 1.00 0.52 H new ATOM 0 HG22 ILE A 24 1.020 -4.922 5.978 1.00 0.52 H new ATOM 0 HG23 ILE A 24 1.413 -5.005 4.244 1.00 0.52 H new ATOM 0 HD11 ILE A 24 3.072 -0.661 3.551 1.00 0.55 H new ATOM 0 HD12 ILE A 24 1.851 -0.437 4.825 1.00 0.55 H new ATOM 0 HD13 ILE A 24 3.253 -1.495 5.112 1.00 0.55 H new ATOM 359 N GLY A 25 -2.265 -1.467 4.291 1.00 0.35 N ATOM 360 CA GLY A 25 -2.924 -0.143 4.468 1.00 0.38 C ATOM 361 C GLY A 25 -3.360 0.394 3.108 1.00 0.32 C ATOM 362 O GLY A 25 -3.377 -0.324 2.126 1.00 0.31 O ATOM 0 H GLY A 25 -2.780 -2.135 3.717 1.00 0.35 H new ATOM 0 HA2 GLY A 25 -3.787 -0.240 5.127 1.00 0.38 H new ATOM 0 HA3 GLY A 25 -2.237 0.557 4.944 1.00 0.38 H new ATOM 366 N THR A 26 -3.710 1.648 3.037 1.00 0.36 N ATOM 367 CA THR A 26 -4.141 2.224 1.738 1.00 0.35 C ATOM 368 C THR A 26 -3.545 3.625 1.587 1.00 0.35 C ATOM 369 O THR A 26 -3.039 4.195 2.533 1.00 0.46 O ATOM 370 CB THR A 26 -5.668 2.295 1.700 1.00 0.42 C ATOM 371 OG1 THR A 26 -6.145 2.846 2.920 1.00 0.49 O ATOM 372 CG2 THR A 26 -6.239 0.887 1.520 1.00 0.56 C ATOM 0 H THR A 26 -3.715 2.297 3.824 1.00 0.36 H new ATOM 0 HA THR A 26 -3.793 1.597 0.917 1.00 0.35 H new ATOM 0 HB THR A 26 -5.983 2.924 0.868 1.00 0.42 H new ATOM 0 HG1 THR A 26 -6.646 3.668 2.734 1.00 0.49 H new ATOM 0 HG21 THR A 26 -7.328 0.937 1.493 1.00 0.56 H new ATOM 0 HG22 THR A 26 -5.872 0.462 0.586 1.00 0.56 H new ATOM 0 HG23 THR A 26 -5.925 0.258 2.353 1.00 0.56 H new ATOM 380 N CYS A 27 -3.593 4.182 0.408 1.00 0.35 N ATOM 381 CA CYS A 27 -3.019 5.540 0.210 1.00 0.40 C ATOM 382 C CYS A 27 -4.044 6.444 -0.477 1.00 0.42 C ATOM 383 O CYS A 27 -4.750 6.027 -1.380 1.00 0.44 O ATOM 384 CB CYS A 27 -1.768 5.442 -0.664 1.00 0.48 C ATOM 385 SG CYS A 27 -0.503 4.477 0.196 1.00 0.43 S ATOM 0 H CYS A 27 -4.004 3.756 -0.423 1.00 0.35 H new ATOM 0 HA CYS A 27 -2.759 5.962 1.181 1.00 0.40 H new ATOM 0 HB2 CYS A 27 -2.013 4.972 -1.617 1.00 0.48 H new ATOM 0 HB3 CYS A 27 -1.389 6.439 -0.888 1.00 0.48 H new ATOM 390 N PHE A 28 -4.116 7.681 -0.054 1.00 0.44 N ATOM 391 CA PHE A 28 -5.078 8.645 -0.666 1.00 0.49 C ATOM 392 C PHE A 28 -6.493 8.079 -0.592 1.00 0.54 C ATOM 393 O PHE A 28 -7.261 8.190 -1.525 1.00 0.63 O ATOM 394 CB PHE A 28 -4.704 8.885 -2.130 1.00 0.51 C ATOM 395 CG PHE A 28 -3.205 9.028 -2.249 1.00 0.51 C ATOM 396 CD1 PHE A 28 -2.559 10.131 -1.678 1.00 0.69 C ATOM 397 CD2 PHE A 28 -2.462 8.055 -2.929 1.00 0.58 C ATOM 398 CE1 PHE A 28 -1.170 10.261 -1.787 1.00 0.83 C ATOM 399 CE2 PHE A 28 -1.073 8.186 -3.038 1.00 0.69 C ATOM 400 CZ PHE A 28 -0.427 9.289 -2.467 1.00 0.79 C ATOM 0 H PHE A 28 -3.543 8.067 0.697 1.00 0.44 H new ATOM 0 HA PHE A 28 -5.036 9.587 -0.120 1.00 0.49 H new ATOM 0 HB2 PHE A 28 -5.051 8.055 -2.746 1.00 0.51 H new ATOM 0 HB3 PHE A 28 -5.196 9.784 -2.500 1.00 0.51 H new ATOM 0 HD1 PHE A 28 -3.132 10.881 -1.154 1.00 0.69 H new ATOM 0 HD2 PHE A 28 -2.961 7.204 -3.369 1.00 0.58 H new ATOM 0 HE1 PHE A 28 -0.671 11.112 -1.346 1.00 0.83 H new ATOM 0 HE2 PHE A 28 -0.499 7.436 -3.563 1.00 0.69 H new ATOM 0 HZ PHE A 28 0.645 9.390 -2.551 1.00 0.79 H new ATOM 410 N GLY A 29 -6.846 7.469 0.503 1.00 0.55 N ATOM 411 CA GLY A 29 -8.211 6.892 0.618 1.00 0.62 C ATOM 412 C GLY A 29 -8.146 5.420 0.222 1.00 0.58 C ATOM 413 O GLY A 29 -7.307 4.683 0.699 1.00 0.56 O ATOM 0 H GLY A 29 -6.250 7.345 1.321 1.00 0.55 H new ATOM 0 HA2 GLY A 29 -8.581 6.994 1.638 1.00 0.62 H new ATOM 0 HA3 GLY A 29 -8.905 7.428 -0.029 1.00 0.62 H new ATOM 417 N ARG A 30 -9.018 4.978 -0.643 1.00 0.60 N ATOM 418 CA ARG A 30 -8.983 3.548 -1.052 1.00 0.58 C ATOM 419 C ARG A 30 -8.555 3.340 -2.530 1.00 0.55 C ATOM 420 O ARG A 30 -8.651 2.228 -3.006 1.00 0.56 O ATOM 421 CB ARG A 30 -10.372 2.940 -0.853 1.00 0.67 C ATOM 422 CG ARG A 30 -10.293 1.812 0.179 1.00 0.73 C ATOM 423 CD ARG A 30 -10.731 2.338 1.547 1.00 0.99 C ATOM 424 NE ARG A 30 -9.579 2.998 2.224 1.00 0.99 N ATOM 425 CZ ARG A 30 -9.565 3.104 3.527 1.00 1.06 C ATOM 426 NH1 ARG A 30 -10.613 3.579 4.155 1.00 1.54 N ATOM 427 NH2 ARG A 30 -8.503 2.738 4.202 1.00 1.10 N ATOM 0 H ARG A 30 -9.747 5.541 -1.080 1.00 0.60 H new ATOM 0 HA ARG A 30 -8.235 3.058 -0.429 1.00 0.58 H new ATOM 0 HB2 ARG A 30 -11.071 3.706 -0.517 1.00 0.67 H new ATOM 0 HB3 ARG A 30 -10.751 2.555 -1.800 1.00 0.67 H new ATOM 0 HG2 ARG A 30 -10.931 0.982 -0.124 1.00 0.73 H new ATOM 0 HG3 ARG A 30 -9.275 1.427 0.235 1.00 0.73 H new ATOM 0 HD2 ARG A 30 -11.551 3.047 1.429 1.00 0.99 H new ATOM 0 HD3 ARG A 30 -11.104 1.518 2.160 1.00 0.99 H new ATOM 0 HE ARG A 30 -8.804 3.366 1.672 1.00 0.99 H new ATOM 0 HH11 ARG A 30 -11.438 3.865 3.627 1.00 1.54 H new ATOM 0 HH12 ARG A 30 -10.604 3.662 5.172 1.00 1.54 H new ATOM 0 HH21 ARG A 30 -7.688 2.371 3.711 1.00 1.10 H new ATOM 0 HH22 ARG A 30 -8.491 2.820 5.219 1.00 1.10 H new ATOM 441 N PRO A 31 -8.082 4.360 -3.238 1.00 0.55 N ATOM 442 CA PRO A 31 -7.657 4.171 -4.636 1.00 0.56 C ATOM 443 C PRO A 31 -6.293 3.481 -4.673 1.00 0.47 C ATOM 444 O PRO A 31 -6.105 2.491 -5.350 1.00 0.50 O ATOM 445 CB PRO A 31 -7.565 5.592 -5.195 1.00 0.62 C ATOM 446 CG PRO A 31 -7.388 6.523 -3.977 1.00 0.62 C ATOM 447 CD PRO A 31 -7.918 5.749 -2.756 1.00 0.59 C ATOM 0 HA PRO A 31 -8.340 3.547 -5.212 1.00 0.56 H new ATOM 0 HB2 PRO A 31 -6.724 5.686 -5.882 1.00 0.62 H new ATOM 0 HB3 PRO A 31 -8.465 5.849 -5.754 1.00 0.62 H new ATOM 0 HG2 PRO A 31 -6.340 6.790 -3.842 1.00 0.62 H new ATOM 0 HG3 PRO A 31 -7.939 7.453 -4.116 1.00 0.62 H new ATOM 0 HD2 PRO A 31 -7.219 5.799 -1.921 1.00 0.59 H new ATOM 0 HD3 PRO A 31 -8.864 6.161 -2.405 1.00 0.59 H new ATOM 455 N VAL A 32 -5.343 3.989 -3.936 1.00 0.42 N ATOM 456 CA VAL A 32 -4.001 3.354 -3.917 1.00 0.36 C ATOM 457 C VAL A 32 -3.902 2.486 -2.665 1.00 0.31 C ATOM 458 O VAL A 32 -4.597 2.714 -1.693 1.00 0.39 O ATOM 459 CB VAL A 32 -2.929 4.447 -3.894 1.00 0.40 C ATOM 460 CG1 VAL A 32 -1.537 3.812 -3.933 1.00 0.45 C ATOM 461 CG2 VAL A 32 -3.106 5.354 -5.113 1.00 0.47 C ATOM 0 H VAL A 32 -5.441 4.816 -3.347 1.00 0.42 H new ATOM 0 HA VAL A 32 -3.851 2.737 -4.803 1.00 0.36 H new ATOM 0 HB VAL A 32 -3.031 5.032 -2.980 1.00 0.40 H new ATOM 0 HG11 VAL A 32 -0.779 4.595 -3.916 1.00 0.45 H new ATOM 0 HG12 VAL A 32 -1.408 3.164 -3.066 1.00 0.45 H new ATOM 0 HG13 VAL A 32 -1.431 3.224 -4.844 1.00 0.45 H new ATOM 0 HG21 VAL A 32 -2.344 6.134 -5.100 1.00 0.47 H new ATOM 0 HG22 VAL A 32 -3.005 4.763 -6.024 1.00 0.47 H new ATOM 0 HG23 VAL A 32 -4.095 5.812 -5.085 1.00 0.47 H new ATOM 471 N LYS A 33 -3.063 1.490 -2.670 1.00 0.27 N ATOM 472 CA LYS A 33 -2.950 0.618 -1.471 1.00 0.28 C ATOM 473 C LYS A 33 -1.513 0.622 -0.960 1.00 0.27 C ATOM 474 O LYS A 33 -0.585 0.931 -1.680 1.00 0.31 O ATOM 475 CB LYS A 33 -3.348 -0.812 -1.836 1.00 0.32 C ATOM 476 CG LYS A 33 -4.863 -0.886 -2.037 1.00 0.47 C ATOM 477 CD LYS A 33 -5.163 -1.400 -3.445 1.00 0.61 C ATOM 478 CE LYS A 33 -5.880 -0.310 -4.244 1.00 0.62 C ATOM 479 NZ LYS A 33 -7.186 0.005 -3.598 1.00 0.87 N ATOM 0 H LYS A 33 -2.453 1.243 -3.449 1.00 0.27 H new ATOM 0 HA LYS A 33 -3.613 0.997 -0.694 1.00 0.28 H new ATOM 0 HB2 LYS A 33 -2.834 -1.122 -2.746 1.00 0.32 H new ATOM 0 HB3 LYS A 33 -3.041 -1.499 -1.047 1.00 0.32 H new ATOM 0 HG2 LYS A 33 -5.308 -1.548 -1.294 1.00 0.47 H new ATOM 0 HG3 LYS A 33 -5.309 0.099 -1.895 1.00 0.47 H new ATOM 0 HD2 LYS A 33 -4.237 -1.683 -3.945 1.00 0.61 H new ATOM 0 HD3 LYS A 33 -5.783 -2.295 -3.393 1.00 0.61 H new ATOM 0 HE2 LYS A 33 -5.261 0.586 -4.293 1.00 0.62 H new ATOM 0 HE3 LYS A 33 -6.041 -0.643 -5.269 1.00 0.62 H new ATOM 0 HZ1 LYS A 33 -7.962 -0.262 -4.236 1.00 0.87 H new ATOM 0 HZ2 LYS A 33 -7.270 -0.527 -2.708 1.00 0.87 H new ATOM 0 HZ3 LYS A 33 -7.238 1.024 -3.398 1.00 0.87 H new ATOM 493 N CYS A 34 -1.321 0.253 0.273 1.00 0.28 N ATOM 494 CA CYS A 34 0.053 0.204 0.831 1.00 0.28 C ATOM 495 C CYS A 34 0.581 -1.214 0.655 1.00 0.28 C ATOM 496 O CYS A 34 -0.111 -2.171 0.931 1.00 0.39 O ATOM 497 CB CYS A 34 0.023 0.555 2.319 1.00 0.34 C ATOM 498 SG CYS A 34 -0.067 2.349 2.516 1.00 0.39 S ATOM 0 H CYS A 34 -2.061 -0.018 0.920 1.00 0.28 H new ATOM 0 HA CYS A 34 0.694 0.919 0.316 1.00 0.28 H new ATOM 0 HB2 CYS A 34 -0.835 0.083 2.797 1.00 0.34 H new ATOM 0 HB3 CYS A 34 0.915 0.169 2.812 1.00 0.34 H new ATOM 503 N CYS A 35 1.783 -1.368 0.188 1.00 0.27 N ATOM 504 CA CYS A 35 2.318 -2.740 -0.007 1.00 0.30 C ATOM 505 C CYS A 35 3.653 -2.884 0.721 1.00 0.27 C ATOM 506 O CYS A 35 4.455 -1.971 0.754 1.00 0.33 O ATOM 507 CB CYS A 35 2.516 -2.994 -1.500 1.00 0.38 C ATOM 508 SG CYS A 35 1.030 -2.486 -2.399 1.00 0.43 S ATOM 0 H CYS A 35 2.416 -0.609 -0.066 1.00 0.27 H new ATOM 0 HA CYS A 35 1.613 -3.466 0.398 1.00 0.30 H new ATOM 0 HB2 CYS A 35 3.381 -2.439 -1.863 1.00 0.38 H new ATOM 0 HB3 CYS A 35 2.718 -4.050 -1.677 1.00 0.38 H new ATOM 513 N ARG A 36 3.897 -4.027 1.300 1.00 0.28 N ATOM 514 CA ARG A 36 5.180 -4.244 2.022 1.00 0.28 C ATOM 515 C ARG A 36 5.688 -5.649 1.715 1.00 0.28 C ATOM 516 O ARG A 36 4.922 -6.589 1.626 1.00 0.35 O ATOM 517 CB ARG A 36 4.961 -4.104 3.529 1.00 0.32 C ATOM 518 CG ARG A 36 5.820 -2.959 4.066 1.00 0.53 C ATOM 519 CD ARG A 36 5.544 -2.769 5.558 1.00 0.54 C ATOM 520 NE ARG A 36 5.710 -4.070 6.264 1.00 0.40 N ATOM 521 CZ ARG A 36 5.133 -4.266 7.419 1.00 0.62 C ATOM 522 NH1 ARG A 36 5.016 -3.274 8.271 1.00 0.77 N ATOM 523 NH2 ARG A 36 4.672 -5.454 7.724 1.00 0.88 N ATOM 0 H ARG A 36 3.259 -4.823 1.304 1.00 0.28 H new ATOM 0 HA ARG A 36 5.910 -3.502 1.698 1.00 0.28 H new ATOM 0 HB2 ARG A 36 3.909 -3.912 3.738 1.00 0.32 H new ATOM 0 HB3 ARG A 36 5.221 -5.035 4.033 1.00 0.32 H new ATOM 0 HG2 ARG A 36 6.876 -3.177 3.906 1.00 0.53 H new ATOM 0 HG3 ARG A 36 5.598 -2.039 3.525 1.00 0.53 H new ATOM 0 HD2 ARG A 36 6.227 -2.028 5.973 1.00 0.54 H new ATOM 0 HD3 ARG A 36 4.533 -2.389 5.706 1.00 0.54 H new ATOM 0 HE ARG A 36 6.275 -4.809 5.845 1.00 0.40 H new ATOM 0 HH11 ARG A 36 5.376 -2.350 8.031 1.00 0.77 H new ATOM 0 HH12 ARG A 36 4.565 -3.427 9.173 1.00 0.77 H new ATOM 0 HH21 ARG A 36 4.764 -6.223 7.060 1.00 0.88 H new ATOM 0 HH22 ARG A 36 4.221 -5.610 8.625 1.00 0.88 H new ATOM 537 N SER A 37 6.969 -5.802 1.548 1.00 0.32 N ATOM 538 CA SER A 37 7.524 -7.148 1.244 1.00 0.38 C ATOM 539 C SER A 37 7.481 -8.021 2.501 1.00 0.41 C ATOM 540 O SER A 37 7.490 -9.234 2.422 1.00 0.55 O ATOM 541 CB SER A 37 8.968 -6.996 0.775 1.00 0.51 C ATOM 542 OG SER A 37 9.231 -5.622 0.516 1.00 0.61 O ATOM 0 H SER A 37 7.658 -5.052 1.609 1.00 0.32 H new ATOM 0 HA SER A 37 6.930 -7.621 0.462 1.00 0.38 H new ATOM 0 HB2 SER A 37 9.652 -7.373 1.535 1.00 0.51 H new ATOM 0 HB3 SER A 37 9.135 -7.587 -0.125 1.00 0.51 H new ATOM 0 HG SER A 37 10.158 -5.517 0.216 1.00 0.61 H new ATOM 548 N TRP A 38 7.435 -7.419 3.658 1.00 0.42 N ATOM 549 CA TRP A 38 7.392 -8.217 4.911 1.00 0.53 C ATOM 550 C TRP A 38 6.176 -7.791 5.728 1.00 0.53 C ATOM 551 O TRP A 38 5.528 -6.842 5.328 1.00 0.47 O ATOM 552 CB TRP A 38 8.667 -7.970 5.723 1.00 0.62 C ATOM 553 CG TRP A 38 8.706 -6.546 6.179 1.00 0.59 C ATOM 554 CD1 TRP A 38 8.331 -6.114 7.404 1.00 0.68 C ATOM 555 CD2 TRP A 38 9.140 -5.364 5.444 1.00 0.58 C ATOM 556 NE1 TRP A 38 8.504 -4.743 7.467 1.00 0.69 N ATOM 557 CE2 TRP A 38 8.999 -4.234 6.283 1.00 0.65 C ATOM 558 CE3 TRP A 38 9.633 -5.166 4.142 1.00 0.63 C ATOM 559 CZ2 TRP A 38 9.338 -2.953 5.847 1.00 0.74 C ATOM 560 CZ3 TRP A 38 9.974 -3.879 3.700 1.00 0.75 C ATOM 561 CH2 TRP A 38 9.826 -2.774 4.550 1.00 0.79 C ATOM 562 OXT TRP A 38 5.908 -8.422 6.734 1.00 0.68 O ATOM 0 H TRP A 38 7.425 -6.407 3.787 1.00 0.42 H new ATOM 0 HA TRP A 38 7.322 -9.278 4.670 1.00 0.53 H new ATOM 0 HB2 TRP A 38 8.697 -8.638 6.583 1.00 0.62 H new ATOM 0 HB3 TRP A 38 9.545 -8.192 5.116 1.00 0.62 H new ATOM 0 HD1 TRP A 38 7.957 -6.737 8.203 1.00 0.68 H new ATOM 0 HE1 TRP A 38 8.292 -4.177 8.288 1.00 0.69 H new ATOM 0 HE3 TRP A 38 9.750 -6.010 3.478 1.00 0.63 H new ATOM 0 HZ2 TRP A 38 9.224 -2.106 6.507 1.00 0.74 H new ATOM 0 HZ3 TRP A 38 10.353 -3.739 2.698 1.00 0.75 H new ATOM 0 HH2 TRP A 38 10.089 -1.786 4.203 1.00 0.79 H new TER 573 TRP A 38