USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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 Single : A 1 ASN : amide:sc= -0.0599 K(o=-0.06,f=-1.8!) USER MOD Single : A 1 ASN N :NH3+ -121:sc= 0.105 (180deg=-0.0291) USER MOD Single : A 5 SER OG : rot -72:sc= 0.00651 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -66:sc= 0.678 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 13.051 4.481 -0.552 1.00 0.00 N ATOM 2 CA ASN A 1 12.015 5.496 -0.404 1.00 0.00 C ATOM 3 C ASN A 1 10.835 4.945 0.389 1.00 0.00 C ATOM 4 O ASN A 1 10.840 3.783 0.800 1.00 0.00 O ATOM 5 CB ASN A 1 11.534 5.955 -1.782 1.00 0.00 C ATOM 6 CG ASN A 1 12.629 6.759 -2.474 1.00 0.00 C ATOM 7 OD1 ASN A 1 13.533 7.274 -1.816 1.00 0.00 O ATOM 8 ND2 ASN A 1 12.603 6.900 -3.772 1.00 0.00 N ATOM 0 H1 ASN A 1 13.938 4.827 -0.134 1.00 0.00 H new ATOM 0 H2 ASN A 1 12.756 3.610 -0.066 1.00 0.00 H new ATOM 0 H3 ASN A 1 13.199 4.280 -1.562 1.00 0.00 H new ATOM 0 HA ASN A 1 12.438 6.344 0.135 1.00 0.00 H new ATOM 0 HB2 ASN A 1 11.267 5.091 -2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 1 10.635 6.563 -1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 1 13.332 7.437 -4.241 1.00 0.00 H new ATOM 0 HD22 ASN A 1 11.854 6.473 -4.316 1.00 0.00 H new ATOM 15 N LEU A 2 9.826 5.782 0.600 1.00 0.00 N ATOM 16 CA LEU A 2 8.645 5.366 1.347 1.00 0.00 C ATOM 17 C LEU A 2 7.923 4.234 0.622 1.00 0.00 C ATOM 18 O LEU A 2 7.447 3.286 1.248 1.00 0.00 O ATOM 19 CB LEU A 2 7.690 6.551 1.517 1.00 0.00 C ATOM 20 CG LEU A 2 8.317 7.577 2.463 1.00 0.00 C ATOM 21 CD1 LEU A 2 7.476 8.854 2.463 1.00 0.00 C ATOM 22 CD2 LEU A 2 8.372 7.004 3.884 1.00 0.00 C ATOM 0 H LEU A 2 9.801 6.746 0.267 1.00 0.00 H new ATOM 0 HA LEU A 2 8.966 5.011 2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.486 7.009 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.735 6.208 1.915 1.00 0.00 H new ATOM 0 HG LEU A 2 9.328 7.806 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.923 9.584 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.440 9.266 1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.464 8.624 2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.819 7.737 4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.362 6.771 4.222 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.974 6.095 3.887 1.00 0.00 H new ATOM 34 N CYS A 3 7.847 4.339 -0.701 1.00 0.00 N ATOM 35 CA CYS A 3 7.181 3.317 -1.501 1.00 0.00 C ATOM 36 C CYS A 3 7.977 3.027 -2.769 1.00 0.00 C ATOM 37 O CYS A 3 9.015 2.366 -2.724 1.00 0.00 O ATOM 38 CB CYS A 3 5.773 3.782 -1.875 1.00 0.00 C ATOM 39 SG CYS A 3 4.696 3.691 -0.422 1.00 0.00 S ATOM 0 H CYS A 3 8.235 5.115 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 3 7.116 2.404 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.805 4.804 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.374 3.159 -2.675 1.00 0.00 H new ATOM 44 N ALA A 4 7.485 3.524 -3.898 1.00 0.00 N ATOM 45 CA ALA A 4 8.158 3.313 -5.174 1.00 0.00 C ATOM 46 C ALA A 4 8.352 1.822 -5.433 1.00 0.00 C ATOM 47 O ALA A 4 9.100 1.431 -6.331 1.00 0.00 O ATOM 48 CB ALA A 4 9.517 4.010 -5.167 1.00 0.00 C ATOM 0 H ALA A 4 6.627 4.073 -3.956 1.00 0.00 H new ATOM 0 HA ALA A 4 7.538 3.733 -5.966 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.014 3.848 -6.123 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.377 5.079 -5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.132 3.601 -4.365 1.00 0.00 H new ATOM 54 N SER A 5 7.665 0.995 -4.652 1.00 0.00 N ATOM 55 CA SER A 5 7.766 -0.450 -4.817 1.00 0.00 C ATOM 56 C SER A 5 6.413 -1.111 -4.566 1.00 0.00 C ATOM 57 O SER A 5 5.640 -0.668 -3.712 1.00 0.00 O ATOM 58 CB SER A 5 8.799 -1.012 -3.839 1.00 0.00 C ATOM 59 OG SER A 5 8.344 -0.811 -2.506 1.00 0.00 O ATOM 0 H SER A 5 7.038 1.297 -3.906 1.00 0.00 H new ATOM 0 HA SER A 5 8.078 -0.663 -5.839 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.953 -2.075 -4.026 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.760 -0.520 -3.985 1.00 0.00 H new ATOM 0 HG SER A 5 8.404 0.141 -2.280 1.00 0.00 H new ATOM 65 N LEU A 6 6.138 -2.180 -5.304 1.00 0.00 N ATOM 66 CA LEU A 6 4.878 -2.897 -5.153 1.00 0.00 C ATOM 67 C LEU A 6 4.747 -3.468 -3.744 1.00 0.00 C ATOM 68 O LEU A 6 3.640 -3.727 -3.262 1.00 0.00 O ATOM 69 CB LEU A 6 4.799 -4.034 -6.174 1.00 0.00 C ATOM 70 CG LEU A 6 6.020 -4.940 -6.031 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.583 -6.317 -5.535 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.713 -5.082 -7.389 1.00 0.00 C ATOM 0 H LEU A 6 6.766 -2.567 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 6 4.062 -2.195 -5.324 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.887 -4.610 -6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.753 -3.626 -7.184 1.00 0.00 H new ATOM 0 HG LEU A 6 6.713 -4.501 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.456 -6.961 -5.434 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.092 -6.216 -4.567 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.888 -6.757 -6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.585 -5.729 -7.287 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.019 -5.519 -8.108 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.029 -4.100 -7.741 1.00 0.00 H new ATOM 84 N ARG A 7 5.884 -3.660 -3.084 1.00 0.00 N ATOM 85 CA ARG A 7 5.882 -4.206 -1.737 1.00 0.00 C ATOM 86 C ARG A 7 5.079 -3.312 -0.800 1.00 0.00 C ATOM 87 O ARG A 7 4.321 -3.803 0.038 1.00 0.00 O ATOM 88 CB ARG A 7 7.320 -4.325 -1.218 1.00 0.00 C ATOM 89 CG ARG A 7 7.339 -5.137 0.081 1.00 0.00 C ATOM 90 CD ARG A 7 7.476 -6.625 -0.249 1.00 0.00 C ATOM 91 NE ARG A 7 8.793 -6.897 -0.809 1.00 0.00 N ATOM 92 CZ ARG A 7 9.093 -8.089 -1.310 1.00 0.00 C ATOM 93 NH1 ARG A 7 8.202 -9.043 -1.304 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.280 -8.310 -1.807 1.00 0.00 N ATOM 0 H ARG A 7 6.809 -3.447 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 7 5.422 -5.194 -1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.948 -4.807 -1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.736 -3.333 -1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.168 -4.816 0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.423 -4.962 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.326 -7.220 0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.703 -6.920 -0.959 1.00 0.00 H new ATOM 0 HE ARG A 7 9.497 -6.159 -0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.275 -8.873 -0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.433 -9.959 -1.689 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.978 -7.566 -1.811 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.509 -9.226 -2.192 1.00 0.00 H new ATOM 108 N ALA A 8 5.255 -2.002 -0.941 1.00 0.00 N ATOM 109 CA ALA A 8 4.536 -1.055 -0.095 1.00 0.00 C ATOM 110 C ALA A 8 3.032 -1.138 -0.347 1.00 0.00 C ATOM 111 O ALA A 8 2.235 -1.209 0.569 1.00 0.00 O ATOM 112 CB ALA A 8 5.021 0.366 -0.385 1.00 0.00 C ATOM 0 H ALA A 8 5.881 -1.575 -1.624 1.00 0.00 H new ATOM 0 HA ALA A 8 4.731 -1.307 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.482 1.071 0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.089 0.435 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.838 0.606 -1.432 1.00 0.00 H new ATOM 118 N ARG A 9 2.651 -1.153 -1.609 1.00 0.00 N ATOM 119 CA ARG A 9 1.237 -1.223 -1.970 1.00 0.00 C ATOM 120 C ARG A 9 0.621 -2.523 -1.476 1.00 0.00 C ATOM 121 O ARG A 9 -0.599 -2.635 -1.351 1.00 0.00 O ATOM 122 CB ARG A 9 1.079 -1.121 -3.490 1.00 0.00 C ATOM 123 CG ARG A 9 1.427 0.299 -3.948 1.00 0.00 C ATOM 124 CD ARG A 9 1.301 0.389 -5.470 1.00 0.00 C ATOM 125 NE ARG A 9 1.598 1.744 -5.921 1.00 0.00 N ATOM 126 CZ ARG A 9 1.564 2.062 -7.211 1.00 0.00 C ATOM 127 NH1 ARG A 9 1.263 1.153 -8.098 1.00 0.00 N ATOM 128 NH2 ARG A 9 1.832 3.281 -7.590 1.00 0.00 N ATOM 0 H ARG A 9 3.292 -1.118 -2.402 1.00 0.00 H new ATOM 0 HA ARG A 9 0.719 -0.389 -1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.730 -1.843 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.056 -1.366 -3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.760 1.019 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.441 0.553 -3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.985 -0.317 -5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.293 0.109 -5.776 1.00 0.00 H new ATOM 0 HE ARG A 9 1.836 2.460 -5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.054 0.200 -7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.237 1.396 -9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.068 3.991 -6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.806 3.525 -8.580 1.00 0.00 H new ATOM 142 N HIS A 10 1.470 -3.507 -1.209 1.00 0.00 N ATOM 143 CA HIS A 10 0.992 -4.798 -0.735 1.00 0.00 C ATOM 144 C HIS A 10 1.043 -4.878 0.789 1.00 0.00 C ATOM 145 O HIS A 10 0.022 -5.077 1.445 1.00 0.00 O ATOM 146 CB HIS A 10 1.853 -5.916 -1.326 1.00 0.00 C ATOM 147 CG HIS A 10 1.339 -7.252 -0.854 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.145 -7.788 -1.310 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.847 -8.171 0.032 1.00 0.00 C ATOM 150 CE1 HIS A 10 -0.025 -8.977 -0.703 1.00 0.00 C ATOM 151 NE2 HIS A 10 0.983 -9.259 0.125 1.00 0.00 N ATOM 0 H HIS A 10 2.482 -3.437 -1.311 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.043 -4.914 -1.056 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.830 -5.870 -2.415 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.892 -5.787 -1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.775 -8.066 0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.874 -9.624 -0.866 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.096 -10.092 0.702 1.00 0.00 H new ATOM 160 N THR A 11 2.242 -4.731 1.344 1.00 0.00 N ATOM 161 CA THR A 11 2.418 -4.803 2.787 1.00 0.00 C ATOM 162 C THR A 11 2.093 -3.468 3.444 1.00 0.00 C ATOM 163 O THR A 11 1.913 -3.399 4.660 1.00 0.00 O ATOM 164 CB THR A 11 3.859 -5.206 3.114 1.00 0.00 C ATOM 165 OG1 THR A 11 4.753 -4.243 2.578 1.00 0.00 O ATOM 166 CG2 THR A 11 4.162 -6.580 2.506 1.00 0.00 C ATOM 0 H THR A 11 3.100 -4.562 0.819 1.00 0.00 H new ATOM 0 HA THR A 11 1.732 -5.553 3.179 1.00 0.00 H new ATOM 0 HB THR A 11 3.983 -5.256 4.196 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.714 -4.269 1.599 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.188 -6.863 2.741 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.477 -7.320 2.920 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.036 -6.535 1.424 1.00 0.00 H new ATOM 174 N ILE A 12 2.039 -2.418 2.638 1.00 0.00 N ATOM 175 CA ILE A 12 1.761 -1.084 3.155 1.00 0.00 C ATOM 176 C ILE A 12 0.581 -0.466 2.417 1.00 0.00 C ATOM 177 O ILE A 12 0.757 0.396 1.553 1.00 0.00 O ATOM 178 CB ILE A 12 2.990 -0.186 2.994 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.241 -0.938 3.464 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.813 1.074 3.846 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.302 -0.950 4.994 1.00 0.00 C ATOM 0 H ILE A 12 2.183 -2.462 1.629 1.00 0.00 H new ATOM 0 HA ILE A 12 1.516 -1.171 4.214 1.00 0.00 H new ATOM 0 HB ILE A 12 3.101 0.089 1.945 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.225 -1.960 3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.135 -0.462 3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.687 1.715 3.733 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.923 1.612 3.519 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.702 0.793 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.194 -1.486 5.318 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.340 0.074 5.365 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.416 -1.447 5.390 1.00 0.00 H new ATOM 193 N PRO A 13 -0.601 -0.901 2.728 1.00 0.00 N ATOM 194 CA PRO A 13 -1.851 -0.400 2.076 1.00 0.00 C ATOM 195 C PRO A 13 -2.037 1.100 2.273 1.00 0.00 C ATOM 196 O PRO A 13 -2.784 1.743 1.540 1.00 0.00 O ATOM 197 CB PRO A 13 -2.972 -1.193 2.764 1.00 0.00 C ATOM 198 CG PRO A 13 -2.372 -1.711 4.025 1.00 0.00 C ATOM 199 CD PRO A 13 -0.897 -1.923 3.741 1.00 0.00 C ATOM 0 HA PRO A 13 -1.833 -0.542 0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.833 -0.558 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.322 -2.009 2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.513 -1.003 4.842 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.848 -2.644 4.327 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.291 -1.789 4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.699 -2.928 3.369 1.00 0.00 H new ATOM 207 N GLN A 14 -1.345 1.653 3.260 1.00 0.00 N ATOM 208 CA GLN A 14 -1.432 3.081 3.538 1.00 0.00 C ATOM 209 C GLN A 14 -0.874 3.884 2.366 1.00 0.00 C ATOM 210 O GLN A 14 -1.273 5.023 2.131 1.00 0.00 O ATOM 211 CB GLN A 14 -0.646 3.415 4.807 1.00 0.00 C ATOM 212 CG GLN A 14 -1.334 2.777 6.014 1.00 0.00 C ATOM 213 CD GLN A 14 -0.565 3.108 7.288 1.00 0.00 C ATOM 214 OE1 GLN A 14 -0.268 4.273 7.549 1.00 0.00 O ATOM 215 NE2 GLN A 14 -0.222 2.145 8.100 1.00 0.00 N ATOM 0 H GLN A 14 -0.720 1.138 3.879 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.480 3.344 3.682 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.377 3.048 4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.587 4.496 4.937 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.359 3.141 6.093 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.388 1.696 5.883 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.470 1.180 7.881 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.294 2.357 8.954 1.00 0.00 H new ATOM 224 N CYS A 15 0.059 3.280 1.631 1.00 0.00 N ATOM 225 CA CYS A 15 0.667 3.946 0.484 1.00 0.00 C ATOM 226 C CYS A 15 -0.391 4.269 -0.569 1.00 0.00 C ATOM 227 O CYS A 15 -0.158 5.071 -1.473 1.00 0.00 O ATOM 228 CB CYS A 15 1.749 3.055 -0.127 1.00 0.00 C ATOM 229 SG CYS A 15 2.851 4.064 -1.153 1.00 0.00 S ATOM 0 H CYS A 15 0.407 2.338 1.809 1.00 0.00 H new ATOM 0 HA CYS A 15 1.119 4.877 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.318 2.562 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.292 2.269 -0.729 1.00 0.00 H new ATOM 234 N ARG A 16 -1.548 3.623 -0.455 1.00 0.00 N ATOM 235 CA ARG A 16 -2.625 3.840 -1.413 1.00 0.00 C ATOM 236 C ARG A 16 -3.014 5.314 -1.453 1.00 0.00 C ATOM 237 O ARG A 16 -3.464 5.819 -2.482 1.00 0.00 O ATOM 238 CB ARG A 16 -3.846 3.001 -1.019 1.00 0.00 C ATOM 239 CG ARG A 16 -4.511 3.608 0.220 1.00 0.00 C ATOM 240 CD ARG A 16 -5.552 2.634 0.771 1.00 0.00 C ATOM 241 NE ARG A 16 -6.595 2.397 -0.220 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.657 3.191 -0.307 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.780 4.207 0.503 1.00 0.00 N ATOM 244 NH2 ARG A 16 -8.577 2.957 -1.202 1.00 0.00 N ATOM 0 H ARG A 16 -1.762 2.952 0.283 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.277 3.539 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.557 2.966 -1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.543 1.974 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.760 3.822 0.980 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.984 4.556 -0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.073 1.692 1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.992 3.038 1.683 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.508 1.607 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.061 4.391 1.203 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.595 4.817 0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.482 2.164 -1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.392 3.567 -1.268 1.00 0.00 H new ATOM 258 N LYS A 17 -2.841 5.999 -0.327 1.00 0.00 N ATOM 259 CA LYS A 17 -3.181 7.415 -0.247 1.00 0.00 C ATOM 260 C LYS A 17 -2.333 8.225 -1.223 1.00 0.00 C ATOM 261 O LYS A 17 -2.832 9.131 -1.889 1.00 0.00 O ATOM 262 CB LYS A 17 -2.947 7.926 1.176 1.00 0.00 C ATOM 263 CG LYS A 17 -4.016 7.349 2.107 1.00 0.00 C ATOM 264 CD LYS A 17 -5.252 8.253 2.094 1.00 0.00 C ATOM 265 CE LYS A 17 -5.077 9.371 3.126 1.00 0.00 C ATOM 266 NZ LYS A 17 -6.227 10.313 3.033 1.00 0.00 N ATOM 0 H LYS A 17 -2.471 5.601 0.536 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.232 7.533 -0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.954 7.635 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.984 9.015 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.286 6.343 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.624 7.267 3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.394 8.679 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.145 7.670 2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.018 8.949 4.129 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.142 9.902 2.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.110 11.073 3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.263 10.724 2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.112 9.800 3.223 1.00 0.00 H new ATOM 280 N PHE A 18 -1.051 7.885 -1.307 1.00 0.00 N ATOM 281 CA PHE A 18 -0.144 8.581 -2.212 1.00 0.00 C ATOM 282 C PHE A 18 -0.468 8.244 -3.665 1.00 0.00 C ATOM 283 O PHE A 18 -0.407 9.103 -4.543 1.00 0.00 O ATOM 284 CB PHE A 18 1.302 8.195 -1.905 1.00 0.00 C ATOM 285 CG PHE A 18 1.736 8.855 -0.619 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.506 8.218 0.607 1.00 0.00 C ATOM 287 CD2 PHE A 18 2.370 10.102 -0.650 1.00 0.00 C ATOM 288 CE1 PHE A 18 1.909 8.829 1.800 1.00 0.00 C ATOM 289 CE2 PHE A 18 2.773 10.713 0.542 1.00 0.00 C ATOM 290 CZ PHE A 18 2.542 10.077 1.766 1.00 0.00 C ATOM 0 H PHE A 18 -0.619 7.137 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.271 9.654 -2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.390 7.112 -1.818 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.954 8.503 -2.723 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.018 7.255 0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.548 10.593 -1.595 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.732 8.338 2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.262 11.675 0.517 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.852 10.549 2.686 1.00 0.00 H new ATOM 300 N GLY A 19 -0.811 6.983 -3.909 1.00 0.00 N ATOM 301 CA GLY A 19 -1.141 6.538 -5.258 1.00 0.00 C ATOM 302 C GLY A 19 -2.359 7.278 -5.793 1.00 0.00 C ATOM 303 O GLY A 19 -2.402 7.651 -6.966 1.00 0.00 O ATOM 0 H GLY A 19 -0.867 6.256 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.290 6.705 -5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.335 5.465 -5.254 1.00 0.00 H new ATOM 307 N ARG A 20 -3.349 7.483 -4.928 1.00 0.00 N ATOM 308 CA ARG A 20 -4.569 8.178 -5.325 1.00 0.00 C ATOM 309 C ARG A 20 -4.811 9.387 -4.427 1.00 0.00 C ATOM 310 O ARG A 20 -4.794 9.276 -3.202 1.00 0.00 O ATOM 311 CB ARG A 20 -5.762 7.225 -5.239 1.00 0.00 C ATOM 312 CG ARG A 20 -7.028 7.947 -5.705 1.00 0.00 C ATOM 313 CD ARG A 20 -8.204 6.969 -5.705 1.00 0.00 C ATOM 314 NE ARG A 20 -9.422 7.644 -6.142 1.00 0.00 N ATOM 315 CZ ARG A 20 -10.167 8.337 -5.287 1.00 0.00 C ATOM 316 NH1 ARG A 20 -9.814 8.423 -4.034 1.00 0.00 N ATOM 317 NH2 ARG A 20 -11.252 8.933 -5.702 1.00 0.00 N ATOM 0 H ARG A 20 -3.331 7.180 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.454 8.522 -6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.584 6.346 -5.858 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.887 6.874 -4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.242 8.789 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.880 8.354 -6.705 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.988 6.129 -6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.346 6.559 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.706 7.583 -7.120 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.966 7.958 -3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.386 8.955 -3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.527 8.867 -6.682 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.824 9.465 -5.046 1.00 0.00 H new ATOM 331 N ARG A 21 -5.042 10.539 -5.048 1.00 0.00 N ATOM 332 CA ARG A 21 -5.292 11.763 -4.295 1.00 0.00 C ATOM 333 C ARG A 21 -6.791 11.999 -4.136 1.00 0.00 C ATOM 334 O ARG A 21 -7.243 12.513 -3.112 1.00 0.00 O ATOM 335 CB ARG A 21 -4.660 12.955 -5.013 1.00 0.00 C ATOM 336 CG ARG A 21 -5.084 12.951 -6.483 1.00 0.00 C ATOM 337 CD ARG A 21 -4.510 14.183 -7.186 1.00 0.00 C ATOM 338 NE ARG A 21 -3.053 14.114 -7.213 1.00 0.00 N ATOM 339 CZ ARG A 21 -2.327 15.120 -7.692 1.00 0.00 C ATOM 340 NH1 ARG A 21 -2.917 16.190 -8.151 1.00 0.00 N ATOM 341 NH2 ARG A 21 -1.025 15.035 -7.705 1.00 0.00 N ATOM 0 H ARG A 21 -5.061 10.651 -6.062 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.846 11.656 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.970 13.885 -4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.574 12.904 -4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.730 12.043 -6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.171 12.950 -6.558 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.897 14.244 -8.203 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.829 15.088 -6.669 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.584 13.281 -6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.935 16.255 -8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.360 16.962 -8.518 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.565 14.198 -7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.467 15.806 -8.072 1.00 0.00 H new TER 355 ARG A 21