USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 278 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 16 HIS : no HE2:sc= -1.78 K(o=-1.6,f=-3.9!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 135:sc= 0.208 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 169:sc=-0.00603 (180deg=-0.128) USER MOD Single : A 34 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.736 -1.325 5.034 1.00 0.00 N ATOM 11 CA ILE A 2 -4.848 -2.113 4.210 1.00 0.00 C ATOM 12 C ILE A 2 -5.192 -3.597 4.227 1.00 0.00 C ATOM 13 O ILE A 2 -5.391 -4.204 5.285 1.00 0.00 O ATOM 14 CB ILE A 2 -3.369 -1.861 4.578 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.155 -1.931 6.108 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.920 -0.526 4.015 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.768 -1.551 6.567 1.00 0.00 C ATOM 0 HA ILE A 2 -4.995 -1.780 3.183 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.757 -2.646 4.134 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.877 -1.274 6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.370 -2.945 6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.876 -0.353 4.277 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.025 -0.535 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.536 0.271 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.710 -1.629 7.653 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.038 -2.223 6.115 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.553 -0.526 6.265 1.00 0.00 H new ATOM 29 N THR A 3 -5.347 -4.141 3.058 1.00 0.00 N ATOM 30 CA THR A 3 -5.669 -5.525 2.862 1.00 0.00 C ATOM 31 C THR A 3 -4.930 -5.984 1.621 1.00 0.00 C ATOM 32 O THR A 3 -4.929 -5.266 0.625 1.00 0.00 O ATOM 33 CB THR A 3 -7.191 -5.694 2.642 1.00 0.00 C ATOM 34 OG1 THR A 3 -7.902 -5.053 3.716 1.00 0.00 O ATOM 35 CG2 THR A 3 -7.580 -7.167 2.590 1.00 0.00 C ATOM 0 H THR A 3 -5.250 -3.619 2.187 1.00 0.00 H new ATOM 0 HA THR A 3 -5.381 -6.110 3.735 1.00 0.00 H new ATOM 0 HB THR A 3 -7.453 -5.235 1.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.867 -5.157 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.655 -7.254 2.434 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.054 -7.653 1.769 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.309 -7.648 3.530 1.00 0.00 H new ATOM 43 N CYS A 4 -4.303 -7.125 1.679 1.00 0.00 N ATOM 44 CA CYS A 4 -3.566 -7.617 0.544 1.00 0.00 C ATOM 45 C CYS A 4 -4.247 -8.789 -0.103 1.00 0.00 C ATOM 46 O CYS A 4 -4.229 -9.910 0.421 1.00 0.00 O ATOM 47 CB CYS A 4 -2.148 -7.989 0.933 1.00 0.00 C ATOM 48 SG CYS A 4 -1.225 -6.607 1.647 1.00 0.00 S ATOM 0 H CYS A 4 -4.286 -7.733 2.498 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.530 -6.806 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.177 -8.809 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.620 -8.355 0.053 1.00 0.00 H new ATOM 53 N ASP A 5 -4.875 -8.529 -1.205 1.00 0.00 N ATOM 54 CA ASP A 5 -5.464 -9.567 -2.013 1.00 0.00 C ATOM 55 C ASP A 5 -4.497 -9.828 -3.141 1.00 0.00 C ATOM 56 O ASP A 5 -4.305 -10.969 -3.585 1.00 0.00 O ATOM 57 CB ASP A 5 -6.827 -9.128 -2.566 1.00 0.00 C ATOM 58 CG ASP A 5 -7.509 -10.208 -3.380 1.00 0.00 C ATOM 59 OD1 ASP A 5 -8.169 -11.080 -2.788 1.00 0.00 O ATOM 60 OD2 ASP A 5 -7.418 -10.203 -4.620 1.00 0.00 O ATOM 0 H ASP A 5 -4.998 -7.588 -1.578 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.639 -10.466 -1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.474 -8.842 -1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.693 -8.242 -3.187 1.00 0.00 H new ATOM 65 N LEU A 6 -3.855 -8.751 -3.563 1.00 0.00 N ATOM 66 CA LEU A 6 -2.858 -8.770 -4.567 1.00 0.00 C ATOM 67 C LEU A 6 -1.539 -8.326 -3.944 1.00 0.00 C ATOM 68 O LEU A 6 -1.516 -7.681 -2.897 1.00 0.00 O ATOM 69 CB LEU A 6 -3.243 -7.798 -5.690 1.00 0.00 C ATOM 70 CG LEU A 6 -4.590 -8.050 -6.376 1.00 0.00 C ATOM 71 CD1 LEU A 6 -4.909 -6.924 -7.340 1.00 0.00 C ATOM 72 CD2 LEU A 6 -4.578 -9.381 -7.111 1.00 0.00 C ATOM 0 H LEU A 6 -4.035 -7.819 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.761 -9.774 -4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.252 -6.788 -5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.462 -7.827 -6.450 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.363 -8.086 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.869 -7.117 -7.820 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.959 -5.981 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.129 -6.863 -8.099 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.544 -9.540 -7.591 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.794 -9.372 -7.868 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.388 -10.187 -6.402 1.00 0.00 H new ATOM 84 N ILE A 7 -0.479 -8.698 -4.560 1.00 0.00 N ATOM 85 CA ILE A 7 0.855 -8.311 -4.166 1.00 0.00 C ATOM 86 C ILE A 7 1.368 -7.316 -5.197 1.00 0.00 C ATOM 87 O ILE A 7 1.345 -7.594 -6.399 1.00 0.00 O ATOM 88 CB ILE A 7 1.814 -9.540 -4.121 1.00 0.00 C ATOM 89 CG1 ILE A 7 1.291 -10.603 -3.145 1.00 0.00 C ATOM 90 CG2 ILE A 7 3.229 -9.114 -3.735 1.00 0.00 C ATOM 91 CD1 ILE A 7 2.141 -11.859 -3.086 1.00 0.00 C ATOM 0 H ILE A 7 -0.500 -9.301 -5.382 1.00 0.00 H new ATOM 0 HA ILE A 7 0.825 -7.875 -3.167 1.00 0.00 H new ATOM 0 HB ILE A 7 1.848 -9.975 -5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.234 -10.168 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.276 -10.877 -3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.878 -9.989 -3.711 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.607 -8.402 -4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.212 -8.647 -2.750 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.705 -12.560 -2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.178 -12.320 -4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.151 -11.600 -2.768 1.00 0.00 H new ATOM 103 N GLY A 8 1.784 -6.155 -4.753 1.00 0.00 N ATOM 104 CA GLY A 8 2.275 -5.128 -5.663 1.00 0.00 C ATOM 105 C GLY A 8 1.163 -4.352 -6.375 1.00 0.00 C ATOM 106 O GLY A 8 1.189 -3.133 -6.414 1.00 0.00 O ATOM 0 H GLY A 8 1.796 -5.890 -3.768 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.895 -4.427 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.916 -5.594 -6.411 1.00 0.00 H new ATOM 110 N ASN A 9 0.153 -5.060 -6.864 1.00 0.00 N ATOM 111 CA ASN A 9 -0.958 -4.458 -7.643 1.00 0.00 C ATOM 112 C ASN A 9 -2.076 -4.101 -6.726 1.00 0.00 C ATOM 113 O ASN A 9 -3.199 -3.833 -7.140 1.00 0.00 O ATOM 114 CB ASN A 9 -1.519 -5.442 -8.686 1.00 0.00 C ATOM 115 CG ASN A 9 -0.567 -5.773 -9.814 1.00 0.00 C ATOM 116 OD1 ASN A 9 0.305 -4.982 -10.171 1.00 0.00 O ATOM 117 ND2 ASN A 9 -0.741 -6.921 -10.406 1.00 0.00 N ATOM 0 H ASN A 9 0.067 -6.069 -6.740 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.558 -3.579 -8.149 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.799 -6.366 -8.181 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.431 -5.022 -9.109 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.145 -7.186 -11.190 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.473 -7.554 -10.085 1.00 0.00 H new ATOM 124 N GLU A 10 -1.770 -4.054 -5.493 1.00 0.00 N ATOM 125 CA GLU A 10 -2.741 -3.886 -4.510 1.00 0.00 C ATOM 126 C GLU A 10 -3.015 -2.412 -4.234 1.00 0.00 C ATOM 127 O GLU A 10 -2.540 -1.825 -3.255 1.00 0.00 O ATOM 128 CB GLU A 10 -2.367 -4.684 -3.282 1.00 0.00 C ATOM 129 CG GLU A 10 -3.380 -4.628 -2.202 1.00 0.00 C ATOM 130 CD GLU A 10 -4.732 -5.047 -2.683 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.489 -4.185 -3.145 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.059 -6.249 -2.638 1.00 0.00 O ATOM 0 H GLU A 10 -0.817 -4.133 -5.137 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.692 -4.281 -4.867 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.212 -5.724 -3.569 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.417 -4.315 -2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.071 -5.274 -1.380 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.434 -3.614 -1.807 1.00 0.00 H new ATOM 139 N ARG A 11 -3.749 -1.826 -5.149 1.00 0.00 N ATOM 140 CA ARG A 11 -4.150 -0.418 -5.101 1.00 0.00 C ATOM 141 C ARG A 11 -4.922 -0.073 -3.837 1.00 0.00 C ATOM 142 O ARG A 11 -4.804 1.038 -3.313 1.00 0.00 O ATOM 143 CB ARG A 11 -4.944 -0.032 -6.347 1.00 0.00 C ATOM 144 CG ARG A 11 -5.493 1.394 -6.310 1.00 0.00 C ATOM 145 CD ARG A 11 -6.001 1.841 -7.657 1.00 0.00 C ATOM 146 NE ARG A 11 -4.901 2.037 -8.598 1.00 0.00 N ATOM 147 CZ ARG A 11 -4.989 2.682 -9.754 1.00 0.00 C ATOM 148 NH1 ARG A 11 -6.170 3.134 -10.185 1.00 0.00 N ATOM 149 NH2 ARG A 11 -3.898 2.883 -10.475 1.00 0.00 N ATOM 0 H ARG A 11 -4.099 -2.316 -5.972 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.232 0.169 -5.080 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.305 -0.143 -7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.774 -0.728 -6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.301 1.452 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.711 2.075 -5.974 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.693 1.098 -8.052 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.560 2.771 -7.548 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.993 1.647 -8.346 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.009 2.984 -9.625 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.233 3.629 -11.074 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.996 2.543 -10.141 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.959 3.378 -11.365 1.00 0.00 H new ATOM 163 N LEU A 12 -5.665 -1.029 -3.321 1.00 0.00 N ATOM 164 CA LEU A 12 -6.429 -0.829 -2.089 1.00 0.00 C ATOM 165 C LEU A 12 -5.482 -0.618 -0.906 1.00 0.00 C ATOM 166 O LEU A 12 -5.846 -0.032 0.112 1.00 0.00 O ATOM 167 CB LEU A 12 -7.378 -2.002 -1.836 1.00 0.00 C ATOM 168 CG LEU A 12 -8.445 -2.235 -2.914 1.00 0.00 C ATOM 169 CD1 LEU A 12 -9.276 -3.460 -2.590 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.339 -1.010 -3.065 1.00 0.00 C ATOM 0 H LEU A 12 -5.762 -1.958 -3.730 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.039 0.067 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.785 -2.911 -1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.880 -1.841 -0.882 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.935 -2.406 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.026 -3.607 -3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.629 -4.336 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.771 -3.320 -1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.088 -1.198 -3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.837 -0.804 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.733 -0.150 -3.351 1.00 0.00 H new ATOM 182 N CYS A 13 -4.270 -1.083 -1.063 1.00 0.00 N ATOM 183 CA CYS A 13 -3.240 -0.859 -0.096 1.00 0.00 C ATOM 184 C CYS A 13 -2.550 0.468 -0.410 1.00 0.00 C ATOM 185 O CYS A 13 -2.415 1.335 0.457 1.00 0.00 O ATOM 186 CB CYS A 13 -2.247 -2.016 -0.125 1.00 0.00 C ATOM 187 SG CYS A 13 -0.797 -1.802 0.916 1.00 0.00 S ATOM 0 H CYS A 13 -3.973 -1.630 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.666 -0.807 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.764 -2.926 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.918 -2.167 -1.153 1.00 0.00 H new ATOM 192 N VAL A 14 -2.194 0.645 -1.693 1.00 0.00 N ATOM 193 CA VAL A 14 -1.483 1.837 -2.185 1.00 0.00 C ATOM 194 C VAL A 14 -2.219 3.126 -1.795 1.00 0.00 C ATOM 195 O VAL A 14 -1.592 4.097 -1.361 1.00 0.00 O ATOM 196 CB VAL A 14 -1.319 1.814 -3.738 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.466 2.981 -4.225 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.740 0.497 -4.225 1.00 0.00 C ATOM 0 H VAL A 14 -2.393 -0.039 -2.423 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.498 1.819 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.318 1.918 -4.162 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.372 2.935 -5.310 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.939 3.921 -3.941 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.524 2.922 -3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.642 0.522 -5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.241 0.342 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.403 -0.320 -3.939 1.00 0.00 H new ATOM 208 N VAL A 15 -3.548 3.108 -1.910 1.00 0.00 N ATOM 209 CA VAL A 15 -4.384 4.271 -1.612 1.00 0.00 C ATOM 210 C VAL A 15 -4.221 4.738 -0.154 1.00 0.00 C ATOM 211 O VAL A 15 -4.308 5.927 0.129 1.00 0.00 O ATOM 212 CB VAL A 15 -5.887 4.020 -1.955 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.513 2.959 -1.065 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.693 5.311 -1.924 1.00 0.00 C ATOM 0 H VAL A 15 -4.074 2.288 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.033 5.076 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.913 3.636 -2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.558 2.821 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.977 2.018 -1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.453 3.276 -0.024 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.733 5.096 -2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.637 5.751 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.287 6.011 -2.654 1.00 0.00 H new ATOM 224 N HIS A 16 -3.900 3.811 0.741 1.00 0.00 N ATOM 225 CA HIS A 16 -3.701 4.138 2.151 1.00 0.00 C ATOM 226 C HIS A 16 -2.460 5.009 2.284 1.00 0.00 C ATOM 227 O HIS A 16 -2.446 6.039 2.985 1.00 0.00 O ATOM 228 CB HIS A 16 -3.564 2.839 2.978 1.00 0.00 C ATOM 229 CG HIS A 16 -3.236 3.018 4.434 1.00 0.00 C ATOM 230 ND1 HIS A 16 -4.116 3.501 5.370 1.00 0.00 N ATOM 231 CD2 HIS A 16 -2.094 2.738 5.103 1.00 0.00 C ATOM 232 CE1 HIS A 16 -3.503 3.503 6.552 1.00 0.00 C ATOM 233 NE2 HIS A 16 -2.267 3.041 6.447 1.00 0.00 N ATOM 0 H HIS A 16 -3.771 2.824 0.516 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.560 4.688 2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.498 2.283 2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.788 2.223 2.524 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -5.073 3.805 5.191 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.191 2.342 4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.955 3.837 7.474 1.00 0.00 H new ATOM 241 N CYS A 17 -1.457 4.630 1.548 1.00 0.00 N ATOM 242 CA CYS A 17 -0.203 5.323 1.524 1.00 0.00 C ATOM 243 C CYS A 17 -0.369 6.663 0.814 1.00 0.00 C ATOM 244 O CYS A 17 0.233 7.657 1.199 1.00 0.00 O ATOM 245 CB CYS A 17 0.812 4.448 0.815 1.00 0.00 C ATOM 246 SG CYS A 17 0.843 2.737 1.458 1.00 0.00 S ATOM 0 H CYS A 17 -1.488 3.815 0.936 1.00 0.00 H new ATOM 0 HA CYS A 17 0.145 5.525 2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.585 4.427 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.803 4.889 0.921 1.00 0.00 H new ATOM 251 N LEU A 18 -1.233 6.697 -0.188 1.00 0.00 N ATOM 252 CA LEU A 18 -1.493 7.924 -0.934 1.00 0.00 C ATOM 253 C LEU A 18 -2.279 8.910 -0.073 1.00 0.00 C ATOM 254 O LEU A 18 -2.111 10.126 -0.194 1.00 0.00 O ATOM 255 CB LEU A 18 -2.274 7.628 -2.220 1.00 0.00 C ATOM 256 CG LEU A 18 -1.638 6.629 -3.192 1.00 0.00 C ATOM 257 CD1 LEU A 18 -2.515 6.451 -4.421 1.00 0.00 C ATOM 258 CD2 LEU A 18 -0.231 7.062 -3.590 1.00 0.00 C ATOM 0 H LEU A 18 -1.768 5.889 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.533 8.364 -1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.259 7.253 -1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.428 8.568 -2.750 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.557 5.669 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.048 5.738 -5.101 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.493 6.077 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.633 7.410 -4.926 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.193 6.332 -4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.274 8.037 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.395 7.126 -2.700 1.00 0.00 H new ATOM 270 N ALA A 19 -3.116 8.379 0.804 1.00 0.00 N ATOM 271 CA ALA A 19 -3.901 9.194 1.716 1.00 0.00 C ATOM 272 C ALA A 19 -3.022 9.738 2.837 1.00 0.00 C ATOM 273 O ALA A 19 -3.239 10.844 3.324 1.00 0.00 O ATOM 274 CB ALA A 19 -5.071 8.397 2.273 1.00 0.00 C ATOM 0 H ALA A 19 -3.270 7.376 0.903 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.306 10.042 1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.647 9.024 2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.710 8.068 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.695 7.527 2.811 1.00 0.00 H new ATOM 280 N LYS A 20 -2.047 8.944 3.264 1.00 0.00 N ATOM 281 CA LYS A 20 -1.078 9.403 4.263 1.00 0.00 C ATOM 282 C LYS A 20 -0.133 10.428 3.680 1.00 0.00 C ATOM 283 O LYS A 20 0.267 11.383 4.352 1.00 0.00 O ATOM 284 CB LYS A 20 -0.276 8.245 4.850 1.00 0.00 C ATOM 285 CG LYS A 20 -1.037 7.389 5.832 1.00 0.00 C ATOM 286 CD LYS A 20 -0.165 6.282 6.376 1.00 0.00 C ATOM 287 CE LYS A 20 -0.830 5.596 7.536 1.00 0.00 C ATOM 288 NZ LYS A 20 -0.022 4.482 8.054 1.00 0.00 N ATOM 0 H LYS A 20 -1.903 7.987 2.940 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.653 9.866 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.076 7.614 4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.607 8.647 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.400 8.007 6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.912 6.960 5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.042 5.557 5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.794 6.691 6.692 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.004 6.319 8.333 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.806 5.222 7.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.001 4.524 9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.442 3.579 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.947 4.554 7.683 1.00 0.00 H new ATOM 302 N GLY A 21 0.215 10.238 2.445 1.00 0.00 N ATOM 303 CA GLY A 21 1.139 11.123 1.807 1.00 0.00 C ATOM 304 C GLY A 21 2.465 10.452 1.630 1.00 0.00 C ATOM 305 O GLY A 21 3.493 10.945 2.070 1.00 0.00 O ATOM 0 H GLY A 21 -0.127 9.477 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.748 11.431 0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.258 12.027 2.404 1.00 0.00 H new ATOM 309 N PHE A 22 2.430 9.295 1.049 1.00 0.00 N ATOM 310 CA PHE A 22 3.611 8.544 0.780 1.00 0.00 C ATOM 311 C PHE A 22 3.914 8.497 -0.668 1.00 0.00 C ATOM 312 O PHE A 22 3.032 8.675 -1.517 1.00 0.00 O ATOM 313 CB PHE A 22 3.546 7.126 1.372 1.00 0.00 C ATOM 314 CG PHE A 22 4.170 7.054 2.710 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.528 6.835 2.816 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.426 7.219 3.860 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.132 6.777 4.030 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.032 7.158 5.095 1.00 0.00 C ATOM 319 CZ PHE A 22 5.391 6.938 5.182 1.00 0.00 C ATOM 0 H PHE A 22 1.569 8.841 0.745 1.00 0.00 H new ATOM 0 HA PHE A 22 4.428 9.067 1.276 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.505 6.809 1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.048 6.430 0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.119 6.708 1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.363 7.397 3.791 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.196 6.604 4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.445 7.282 5.993 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.872 6.892 6.148 1.00 0.00 H new ATOM 329 N ARG A 23 5.165 8.228 -0.940 1.00 0.00 N ATOM 330 CA ARG A 23 5.696 8.085 -2.283 1.00 0.00 C ATOM 331 C ARG A 23 5.017 6.900 -2.964 1.00 0.00 C ATOM 332 O ARG A 23 4.917 6.829 -4.192 1.00 0.00 O ATOM 333 CB ARG A 23 7.185 7.832 -2.180 1.00 0.00 C ATOM 334 CG ARG A 23 7.930 8.873 -1.376 1.00 0.00 C ATOM 335 CD ARG A 23 9.365 8.464 -1.161 1.00 0.00 C ATOM 336 NE ARG A 23 10.105 8.334 -2.417 1.00 0.00 N ATOM 337 CZ ARG A 23 10.860 7.285 -2.751 1.00 0.00 C ATOM 338 NH1 ARG A 23 10.800 6.161 -2.033 1.00 0.00 N ATOM 339 NH2 ARG A 23 11.617 7.338 -3.840 1.00 0.00 N ATOM 0 H ARG A 23 5.869 8.097 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 23 5.512 8.987 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.347 6.854 -1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.607 7.792 -3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.895 9.831 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.440 9.013 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.858 9.201 -0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.393 7.514 -0.627 1.00 0.00 H new ATOM 0 HE ARG A 23 10.039 9.101 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.177 6.103 -1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.378 5.360 -2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.620 8.178 -4.418 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.195 6.539 -4.099 1.00 0.00 H new ATOM 353 N GLY A 24 4.527 5.995 -2.148 1.00 0.00 N ATOM 354 CA GLY A 24 3.814 4.876 -2.639 1.00 0.00 C ATOM 355 C GLY A 24 3.747 3.802 -1.616 1.00 0.00 C ATOM 356 O GLY A 24 4.454 3.858 -0.585 1.00 0.00 O ATOM 0 H GLY A 24 4.620 6.028 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.806 5.178 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.298 4.497 -3.539 1.00 0.00 H new ATOM 360 N GLY A 25 2.898 2.861 -1.859 1.00 0.00 N ATOM 361 CA GLY A 25 2.694 1.786 -0.965 1.00 0.00 C ATOM 362 C GLY A 25 2.430 0.556 -1.729 1.00 0.00 C ATOM 363 O GLY A 25 2.059 0.641 -2.901 1.00 0.00 O ATOM 0 H GLY A 25 2.320 2.822 -2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.572 1.653 -0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.855 2.003 -0.304 1.00 0.00 H new ATOM 367 N TRP A 26 2.642 -0.570 -1.125 1.00 0.00 N ATOM 368 CA TRP A 26 2.473 -1.820 -1.803 1.00 0.00 C ATOM 369 C TRP A 26 2.387 -2.944 -0.798 1.00 0.00 C ATOM 370 O TRP A 26 2.901 -2.831 0.332 1.00 0.00 O ATOM 371 CB TRP A 26 3.678 -2.085 -2.761 1.00 0.00 C ATOM 372 CG TRP A 26 4.986 -2.406 -2.054 1.00 0.00 C ATOM 373 CD1 TRP A 26 5.607 -3.616 -2.009 1.00 0.00 C ATOM 374 CD2 TRP A 26 5.802 -1.520 -1.264 1.00 0.00 C ATOM 375 NE1 TRP A 26 6.754 -3.530 -1.255 1.00 0.00 N ATOM 376 CE2 TRP A 26 6.888 -2.264 -0.787 1.00 0.00 C ATOM 377 CE3 TRP A 26 5.713 -0.181 -0.922 1.00 0.00 C ATOM 378 CZ2 TRP A 26 7.871 -1.714 0.012 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.676 0.374 -0.127 1.00 0.00 C ATOM 380 CH2 TRP A 26 7.750 -0.396 0.337 1.00 0.00 C ATOM 0 H TRP A 26 2.936 -0.651 -0.152 1.00 0.00 H new ATOM 0 HA TRP A 26 1.552 -1.775 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.425 -2.913 -3.423 1.00 0.00 H new ATOM 0 HB3 TRP A 26 3.825 -1.207 -3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.251 -4.513 -2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.402 -4.297 -1.076 1.00 0.00 H new ATOM 0 HE3 TRP A 26 4.890 0.419 -1.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.703 -2.305 0.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.608 1.417 0.146 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.498 0.064 0.966 1.00 0.00 H new ATOM 391 N CYS A 27 1.714 -3.985 -1.181 1.00 0.00 N ATOM 392 CA CYS A 27 1.761 -5.211 -0.446 1.00 0.00 C ATOM 393 C CYS A 27 2.945 -5.955 -0.937 1.00 0.00 C ATOM 394 O CYS A 27 3.024 -6.264 -2.132 1.00 0.00 O ATOM 395 CB CYS A 27 0.523 -6.050 -0.677 1.00 0.00 C ATOM 396 SG CYS A 27 -0.961 -5.384 0.069 1.00 0.00 S ATOM 0 H CYS A 27 1.119 -4.009 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 27 1.817 -4.998 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.362 -6.153 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.697 -7.051 -0.283 1.00 0.00 H new ATOM 401 N ASP A 28 3.882 -6.198 -0.068 1.00 0.00 N ATOM 402 CA ASP A 28 5.087 -6.893 -0.457 1.00 0.00 C ATOM 403 C ASP A 28 4.809 -8.402 -0.449 1.00 0.00 C ATOM 404 O ASP A 28 3.681 -8.825 -0.140 1.00 0.00 O ATOM 405 CB ASP A 28 6.242 -6.521 0.484 1.00 0.00 C ATOM 406 CG ASP A 28 7.604 -6.856 -0.084 1.00 0.00 C ATOM 407 OD1 ASP A 28 8.217 -5.996 -0.746 1.00 0.00 O ATOM 408 OD2 ASP A 28 8.091 -7.986 0.134 1.00 0.00 O ATOM 0 H ASP A 28 3.841 -5.928 0.915 1.00 0.00 H new ATOM 0 HA ASP A 28 5.385 -6.598 -1.463 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.198 -5.453 0.699 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.112 -7.043 1.432 1.00 0.00 H new ATOM 413 N SER A 29 5.815 -9.198 -0.706 1.00 0.00 N ATOM 414 CA SER A 29 5.684 -10.631 -0.857 1.00 0.00 C ATOM 415 C SER A 29 5.238 -11.304 0.453 1.00 0.00 C ATOM 416 O SER A 29 4.714 -12.416 0.443 1.00 0.00 O ATOM 417 CB SER A 29 7.020 -11.190 -1.318 1.00 0.00 C ATOM 418 OG SER A 29 7.508 -10.449 -2.432 1.00 0.00 O ATOM 0 H SER A 29 6.772 -8.863 -0.819 1.00 0.00 H new ATOM 0 HA SER A 29 4.912 -10.841 -1.598 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.741 -11.149 -0.501 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.908 -12.239 -1.591 1.00 0.00 H new ATOM 0 HG SER A 29 8.370 -10.818 -2.718 1.00 0.00 H new ATOM 424 N ARG A 30 5.407 -10.610 1.571 1.00 0.00 N ATOM 425 CA ARG A 30 5.015 -11.158 2.865 1.00 0.00 C ATOM 426 C ARG A 30 3.567 -10.792 3.204 1.00 0.00 C ATOM 427 O ARG A 30 3.133 -10.981 4.334 1.00 0.00 O ATOM 428 CB ARG A 30 5.949 -10.700 4.012 1.00 0.00 C ATOM 429 CG ARG A 30 7.428 -11.032 3.827 1.00 0.00 C ATOM 430 CD ARG A 30 8.182 -9.894 3.156 1.00 0.00 C ATOM 431 NE ARG A 30 8.269 -8.718 4.041 1.00 0.00 N ATOM 432 CZ ARG A 30 8.864 -7.555 3.739 1.00 0.00 C ATOM 433 NH1 ARG A 30 9.276 -7.312 2.514 1.00 0.00 N ATOM 434 NH2 ARG A 30 8.989 -6.617 4.667 1.00 0.00 N ATOM 0 H ARG A 30 5.810 -9.674 1.610 1.00 0.00 H new ATOM 0 HA ARG A 30 5.103 -12.241 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.849 -9.621 4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.606 -11.156 4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.877 -11.244 4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.525 -11.937 3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.185 -10.226 2.889 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.680 -9.618 2.229 1.00 0.00 H new ATOM 0 HE ARG A 30 7.839 -8.796 4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.144 -8.011 1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.727 -6.424 2.294 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.633 -6.781 5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.441 -5.732 4.439 1.00 0.00 H new ATOM 448 N LYS A 31 2.835 -10.251 2.206 1.00 0.00 N ATOM 449 CA LYS A 31 1.415 -9.843 2.349 1.00 0.00 C ATOM 450 C LYS A 31 1.286 -8.688 3.346 1.00 0.00 C ATOM 451 O LYS A 31 0.254 -8.507 3.988 1.00 0.00 O ATOM 452 CB LYS A 31 0.511 -11.027 2.777 1.00 0.00 C ATOM 453 CG LYS A 31 0.460 -12.216 1.810 1.00 0.00 C ATOM 454 CD LYS A 31 -0.050 -11.821 0.428 1.00 0.00 C ATOM 455 CE LYS A 31 -0.222 -13.043 -0.483 1.00 0.00 C ATOM 456 NZ LYS A 31 -1.286 -13.965 -0.016 1.00 0.00 N ATOM 0 H LYS A 31 3.212 -10.083 1.273 1.00 0.00 H new ATOM 0 HA LYS A 31 1.074 -9.508 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.853 -11.387 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.503 -10.653 2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.457 -12.648 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.185 -12.990 2.225 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.004 -11.303 0.526 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.647 -11.120 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.457 -12.707 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.722 -13.584 -0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.487 -14.667 -0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.969 -14.453 0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.149 -13.423 0.190 1.00 0.00 H new ATOM 470 N VAL A 32 2.331 -7.900 3.427 1.00 0.00 N ATOM 471 CA VAL A 32 2.387 -6.772 4.329 1.00 0.00 C ATOM 472 C VAL A 32 2.404 -5.490 3.533 1.00 0.00 C ATOM 473 O VAL A 32 3.152 -5.368 2.543 1.00 0.00 O ATOM 474 CB VAL A 32 3.658 -6.829 5.236 1.00 0.00 C ATOM 475 CG1 VAL A 32 3.717 -5.646 6.197 1.00 0.00 C ATOM 476 CG2 VAL A 32 3.714 -8.135 6.011 1.00 0.00 C ATOM 0 H VAL A 32 3.173 -8.023 2.865 1.00 0.00 H new ATOM 0 HA VAL A 32 1.506 -6.809 4.969 1.00 0.00 H new ATOM 0 HB VAL A 32 4.525 -6.773 4.578 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.615 -5.720 6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.742 -4.716 5.629 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.836 -5.655 6.839 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.608 -8.150 6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.830 -8.222 6.642 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.745 -8.971 5.313 1.00 0.00 H new ATOM 486 N CYS A 33 1.576 -4.572 3.940 1.00 0.00 N ATOM 487 CA CYS A 33 1.516 -3.267 3.356 1.00 0.00 C ATOM 488 C CYS A 33 2.611 -2.379 3.880 1.00 0.00 C ATOM 489 O CYS A 33 2.769 -2.204 5.096 1.00 0.00 O ATOM 490 CB CYS A 33 0.159 -2.614 3.579 1.00 0.00 C ATOM 491 SG CYS A 33 -1.093 -3.123 2.410 1.00 0.00 S ATOM 0 H CYS A 33 0.912 -4.714 4.701 1.00 0.00 H new ATOM 0 HA CYS A 33 1.660 -3.395 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.184 -2.847 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.275 -1.532 3.524 1.00 0.00 H new ATOM 496 N ASN A 34 3.382 -1.852 2.980 1.00 0.00 N ATOM 497 CA ASN A 34 4.447 -0.949 3.320 1.00 0.00 C ATOM 498 C ASN A 34 4.218 0.317 2.552 1.00 0.00 C ATOM 499 O ASN A 34 3.819 0.262 1.397 1.00 0.00 O ATOM 500 CB ASN A 34 5.821 -1.504 2.901 1.00 0.00 C ATOM 501 CG ASN A 34 6.150 -2.890 3.410 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.710 -3.063 4.481 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.844 -3.887 2.623 1.00 0.00 N ATOM 0 H ASN A 34 3.293 -2.035 1.981 1.00 0.00 H new ATOM 0 HA ASN A 34 4.449 -0.797 4.399 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.872 -1.515 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.592 -0.816 3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.073 -4.842 2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.376 -3.710 1.734 1.00 0.00 H new ATOM 510 N CYS A 35 4.389 1.434 3.180 1.00 0.00 N ATOM 511 CA CYS A 35 4.314 2.705 2.487 1.00 0.00 C ATOM 512 C CYS A 35 5.675 3.341 2.570 1.00 0.00 C ATOM 513 O CYS A 35 6.093 3.725 3.657 1.00 0.00 O ATOM 514 CB CYS A 35 3.260 3.622 3.119 1.00 0.00 C ATOM 515 SG CYS A 35 1.595 2.889 3.334 1.00 0.00 S ATOM 0 H CYS A 35 4.584 1.506 4.179 1.00 0.00 H new ATOM 0 HA CYS A 35 4.019 2.547 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.624 3.944 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.166 4.516 2.503 1.00 0.00 H new ATOM 520 N ARG A 36 6.386 3.425 1.440 1.00 0.00 N ATOM 521 CA ARG A 36 7.762 3.936 1.400 1.00 0.00 C ATOM 522 C ARG A 36 8.149 4.294 -0.033 1.00 0.00 C ATOM 523 O ARG A 36 8.629 5.386 -0.316 1.00 0.00 O ATOM 524 CB ARG A 36 8.770 2.854 1.837 1.00 0.00 C ATOM 525 CG ARG A 36 8.627 2.290 3.231 1.00 0.00 C ATOM 526 CD ARG A 36 9.575 1.143 3.482 1.00 0.00 C ATOM 527 NE ARG A 36 9.216 0.460 4.712 1.00 0.00 N ATOM 528 CZ ARG A 36 9.444 -0.824 4.991 1.00 0.00 C ATOM 529 NH1 ARG A 36 10.192 -1.573 4.184 1.00 0.00 N ATOM 530 NH2 ARG A 36 8.949 -1.350 6.098 1.00 0.00 N ATOM 0 H ARG A 36 6.025 3.141 0.529 1.00 0.00 H new ATOM 0 HA ARG A 36 7.794 4.799 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.702 2.026 1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.773 3.271 1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.812 3.078 3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.602 1.951 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.543 0.444 2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.598 1.514 3.548 1.00 0.00 H new ATOM 0 HE ARG A 36 8.746 1.013 5.429 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.598 -1.166 3.341 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.359 -2.554 4.408 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.396 -0.774 6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.120 -2.331 6.317 1.00 0.00 H new ATOM 544 N ARG A 37 7.926 3.341 -0.919 1.00 0.00 N ATOM 545 CA ARG A 37 8.407 3.380 -2.280 1.00 0.00 C ATOM 546 C ARG A 37 7.392 3.960 -3.214 1.00 0.00 C ATOM 547 O ARG A 37 7.575 5.102 -3.647 1.00 0.00 O ATOM 548 CB ARG A 37 8.784 1.973 -2.736 1.00 0.00 C ATOM 549 CG ARG A 37 9.794 1.311 -1.846 1.00 0.00 C ATOM 550 CD ARG A 37 10.273 -0.002 -2.436 1.00 0.00 C ATOM 551 NE ARG A 37 11.046 0.184 -3.680 1.00 0.00 N ATOM 552 CZ ARG A 37 11.398 -0.806 -4.515 1.00 0.00 C ATOM 553 NH1 ARG A 37 10.917 -2.022 -4.334 1.00 0.00 N ATOM 554 NH2 ARG A 37 12.205 -0.568 -5.547 1.00 0.00 N ATOM 555 OXT ARG A 37 6.408 3.275 -3.533 1.00 0.00 O ATOM 0 H ARG A 37 7.392 2.499 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 37 9.285 4.025 -2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.885 1.358 -2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.180 2.021 -3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.644 1.977 -1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.355 1.132 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.890 -0.522 -1.703 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.413 -0.640 -2.639 1.00 0.00 H new ATOM 0 HE ARG A 37 11.333 1.132 -3.922 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.279 -2.208 -3.560 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.184 -2.775 -4.968 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.562 0.374 -5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.466 -1.327 -6.176 1.00 0.00 H new