USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 5 SER OG : rot 64:sc= 1.21 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.153 K(o=-0.15,f=-0.71) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= -0.499 (180deg=-2.31!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 43:sc= 1.11 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -13.425 -7.513 -12.098 1.00 0.00 N ATOM 2 CA THR A 1 -14.102 -7.956 -10.883 1.00 0.00 C ATOM 3 C THR A 1 -15.604 -7.910 -11.049 1.00 0.00 C ATOM 4 O THR A 1 -16.127 -7.386 -12.011 1.00 0.00 O ATOM 5 CB THR A 1 -13.655 -7.091 -9.657 1.00 0.00 C ATOM 6 OG1 THR A 1 -13.253 -7.925 -8.578 1.00 0.00 O ATOM 7 CG2 THR A 1 -14.726 -6.160 -9.048 1.00 0.00 C ATOM 0 H1 THR A 1 -12.395 -7.554 -11.957 1.00 0.00 H new ATOM 0 H2 THR A 1 -13.691 -8.133 -12.889 1.00 0.00 H new ATOM 0 H3 THR A 1 -13.705 -6.535 -12.315 1.00 0.00 H new ATOM 0 HA THR A 1 -13.817 -8.991 -10.697 1.00 0.00 H new ATOM 0 HB THR A 1 -12.859 -6.478 -10.080 1.00 0.00 H new ATOM 0 HG1 THR A 1 -12.975 -7.369 -7.821 1.00 0.00 H new ATOM 0 HG21 THR A 1 -14.298 -5.614 -8.207 1.00 0.00 H new ATOM 0 HG22 THR A 1 -15.066 -5.453 -9.805 1.00 0.00 H new ATOM 0 HG23 THR A 1 -15.571 -6.755 -8.702 1.00 0.00 H new ATOM 17 N PRO A 2 -16.309 -8.478 -10.087 1.00 0.00 N ATOM 18 CA PRO A 2 -17.831 -8.483 -9.952 1.00 0.00 C ATOM 19 C PRO A 2 -18.479 -7.116 -9.972 1.00 0.00 C ATOM 20 O PRO A 2 -17.938 -6.142 -10.512 1.00 0.00 O ATOM 21 CB PRO A 2 -18.145 -9.137 -8.611 1.00 0.00 C ATOM 22 CG PRO A 2 -16.940 -10.074 -8.424 1.00 0.00 C ATOM 23 CD PRO A 2 -15.762 -9.239 -8.935 1.00 0.00 C ATOM 0 HA PRO A 2 -18.233 -9.013 -10.815 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -18.221 -8.404 -7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.088 -9.684 -8.634 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.809 -10.357 -7.380 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.056 -10.997 -8.993 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.386 -8.570 -8.161 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.930 -9.874 -9.239 1.00 0.00 H new ATOM 31 N ASP A 3 -19.669 -7.025 -9.407 1.00 0.00 N ATOM 32 CA ASP A 3 -20.356 -5.751 -9.204 1.00 0.00 C ATOM 33 C ASP A 3 -19.410 -4.673 -8.726 1.00 0.00 C ATOM 34 O ASP A 3 -19.022 -4.614 -7.552 1.00 0.00 O ATOM 35 CB ASP A 3 -21.547 -5.941 -8.227 1.00 0.00 C ATOM 36 CG ASP A 3 -21.914 -4.737 -7.346 1.00 0.00 C ATOM 37 OD1 ASP A 3 -22.443 -3.699 -8.061 1.00 0.00 O ATOM 38 OD2 ASP A 3 -21.765 -4.729 -6.133 1.00 0.00 O ATOM 0 H ASP A 3 -20.193 -7.833 -9.072 1.00 0.00 H new ATOM 0 HA ASP A 3 -20.747 -5.416 -10.165 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -22.426 -6.216 -8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -21.321 -6.784 -7.574 1.00 0.00 H new ATOM 43 N VAL A 4 -19.003 -3.814 -9.643 1.00 0.00 N ATOM 44 CA VAL A 4 -18.087 -2.719 -9.333 1.00 0.00 C ATOM 45 C VAL A 4 -18.806 -1.391 -9.332 1.00 0.00 C ATOM 46 O VAL A 4 -18.261 -0.354 -9.740 1.00 0.00 O ATOM 47 CB VAL A 4 -16.897 -2.711 -10.374 1.00 0.00 C ATOM 48 CG1 VAL A 4 -17.220 -2.153 -11.788 1.00 0.00 C ATOM 49 CG2 VAL A 4 -15.653 -1.921 -9.898 1.00 0.00 C ATOM 0 H VAL A 4 -19.293 -3.851 -10.620 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.684 -2.874 -8.332 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.702 -3.781 -10.443 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -16.326 -2.200 -12.410 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.011 -2.750 -12.243 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -17.550 -1.118 -11.704 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -14.880 -1.962 -10.666 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -15.929 -0.882 -9.716 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.273 -2.362 -8.977 1.00 0.00 H new ATOM 59 N SER A 5 -20.049 -1.396 -8.890 1.00 0.00 N ATOM 60 CA SER A 5 -20.811 -0.162 -8.711 1.00 0.00 C ATOM 61 C SER A 5 -20.895 0.214 -7.251 1.00 0.00 C ATOM 62 O SER A 5 -20.844 1.393 -6.875 1.00 0.00 O ATOM 63 CB SER A 5 -22.217 -0.283 -9.350 1.00 0.00 C ATOM 64 OG SER A 5 -22.525 -1.615 -9.773 1.00 0.00 O ATOM 0 H SER A 5 -20.561 -2.244 -8.645 1.00 0.00 H new ATOM 0 HA SER A 5 -20.284 0.641 -9.226 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.967 0.047 -8.631 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.280 0.388 -10.206 1.00 0.00 H new ATOM 0 HG SER A 5 -22.563 -2.206 -8.992 1.00 0.00 H new ATOM 70 N SER A 6 -21.043 -0.785 -6.400 1.00 0.00 N ATOM 71 CA SER A 6 -21.015 -0.579 -4.955 1.00 0.00 C ATOM 72 C SER A 6 -19.994 -1.479 -4.300 1.00 0.00 C ATOM 73 O SER A 6 -20.267 -2.157 -3.300 1.00 0.00 O ATOM 74 CB SER A 6 -22.424 -0.776 -4.343 1.00 0.00 C ATOM 75 OG SER A 6 -22.548 -0.204 -3.036 1.00 0.00 O ATOM 0 H SER A 6 -21.185 -1.755 -6.683 1.00 0.00 H new ATOM 0 HA SER A 6 -20.714 0.451 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.167 -0.328 -5.002 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.646 -1.842 -4.290 1.00 0.00 H new ATOM 0 HG SER A 6 -23.455 -0.355 -2.697 1.00 0.00 H new ATOM 81 N ALA A 7 -18.804 -1.521 -4.868 1.00 0.00 N ATOM 82 CA ALA A 7 -17.680 -2.226 -4.252 1.00 0.00 C ATOM 83 C ALA A 7 -16.717 -1.278 -3.570 1.00 0.00 C ATOM 84 O ALA A 7 -15.993 -1.647 -2.636 1.00 0.00 O ATOM 85 CB ALA A 7 -17.003 -3.063 -5.353 1.00 0.00 C ATOM 0 H ALA A 7 -18.583 -1.075 -5.759 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.037 -2.881 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.157 -3.605 -4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.721 -3.774 -5.763 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.651 -2.404 -6.147 1.00 0.00 H new ATOM 91 N LEU A 8 -16.713 -0.035 -4.011 1.00 0.00 N ATOM 92 CA LEU A 8 -15.956 1.022 -3.346 1.00 0.00 C ATOM 93 C LEU A 8 -16.568 1.363 -2.007 1.00 0.00 C ATOM 94 O LEU A 8 -15.890 1.816 -1.075 1.00 0.00 O ATOM 95 CB LEU A 8 -15.865 2.283 -4.252 1.00 0.00 C ATOM 96 CG LEU A 8 -14.787 3.349 -3.915 1.00 0.00 C ATOM 97 CD1 LEU A 8 -15.454 4.615 -3.358 1.00 0.00 C ATOM 98 CD2 LEU A 8 -13.736 2.836 -2.917 1.00 0.00 C ATOM 0 H LEU A 8 -17.229 0.275 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.945 0.656 -3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -15.694 1.947 -5.275 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -16.837 2.775 -4.237 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.267 3.578 -4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.690 5.356 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.140 5.022 -4.101 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -16.007 4.366 -2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -13.008 3.623 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -14.226 2.552 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.227 1.969 -3.338 1.00 0.00 H new ATOM 110 N ASP A 9 -17.870 1.174 -1.896 1.00 0.00 N ATOM 111 CA ASP A 9 -18.563 1.312 -0.618 1.00 0.00 C ATOM 112 C ASP A 9 -17.995 0.362 0.411 1.00 0.00 C ATOM 113 O ASP A 9 -17.811 0.706 1.586 1.00 0.00 O ATOM 114 CB ASP A 9 -20.090 1.110 -0.808 1.00 0.00 C ATOM 115 CG ASP A 9 -20.950 1.124 0.464 1.00 0.00 C ATOM 116 OD1 ASP A 9 -21.162 0.126 1.137 1.00 0.00 O ATOM 117 OD2 ASP A 9 -21.454 2.363 0.750 1.00 0.00 O ATOM 0 H ASP A 9 -18.476 0.923 -2.677 1.00 0.00 H new ATOM 0 HA ASP A 9 -18.405 2.323 -0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.456 1.890 -1.475 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.247 0.158 -1.315 1.00 0.00 H new ATOM 122 N LYS A 10 -17.732 -0.861 -0.010 1.00 0.00 N ATOM 123 CA LYS A 10 -17.313 -1.921 0.903 1.00 0.00 C ATOM 124 C LYS A 10 -16.099 -1.501 1.697 1.00 0.00 C ATOM 125 O LYS A 10 -15.950 -1.821 2.884 1.00 0.00 O ATOM 126 CB LYS A 10 -17.028 -3.218 0.098 1.00 0.00 C ATOM 127 CG LYS A 10 -17.401 -4.513 0.862 1.00 0.00 C ATOM 128 CD LYS A 10 -16.542 -5.733 0.520 1.00 0.00 C ATOM 129 CE LYS A 10 -16.580 -6.723 1.692 1.00 0.00 C ATOM 130 NZ LYS A 10 -17.753 -7.604 1.552 1.00 0.00 N ATOM 0 H LYS A 10 -17.800 -1.152 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.117 -2.115 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.585 -3.185 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.970 -3.250 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.324 -4.321 1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -18.444 -4.752 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.913 -6.211 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.515 -5.425 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.666 -7.317 1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.628 -6.183 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.780 -8.275 2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.620 -7.030 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.688 -8.129 0.657 1.00 0.00 H new ATOM 144 N LEU A 11 -15.217 -0.755 1.058 1.00 0.00 N ATOM 145 CA LEU A 11 -14.056 -0.178 1.729 1.00 0.00 C ATOM 146 C LEU A 11 -14.322 1.250 2.146 1.00 0.00 C ATOM 147 O LEU A 11 -14.643 1.544 3.305 1.00 0.00 O ATOM 148 CB LEU A 11 -12.800 -0.263 0.816 1.00 0.00 C ATOM 149 CG LEU A 11 -11.878 -1.505 0.952 1.00 0.00 C ATOM 150 CD1 LEU A 11 -12.592 -2.606 1.749 1.00 0.00 C ATOM 151 CD2 LEU A 11 -11.425 -2.062 -0.408 1.00 0.00 C ATOM 0 H LEU A 11 -15.280 -0.530 0.065 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.864 -0.758 2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.137 -0.210 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.194 0.624 1.000 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.983 -1.178 1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.937 -3.473 1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.839 -2.233 2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.507 -2.895 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.783 -2.929 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.298 -2.358 -0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.872 -1.295 -0.949 1.00 0.00 H new ATOM 163 N LYS A 12 -14.195 2.163 1.202 1.00 0.00 N ATOM 164 CA LYS A 12 -14.266 3.595 1.491 1.00 0.00 C ATOM 165 C LYS A 12 -13.180 3.988 2.470 1.00 0.00 C ATOM 166 O LYS A 12 -12.043 4.289 2.066 1.00 0.00 O ATOM 167 CB LYS A 12 -15.695 3.944 1.995 1.00 0.00 C ATOM 168 CG LYS A 12 -15.900 5.456 2.262 1.00 0.00 C ATOM 169 CD LYS A 12 -16.828 6.165 1.272 1.00 0.00 C ATOM 170 CE LYS A 12 -16.170 7.471 0.809 1.00 0.00 C ATOM 171 NZ LYS A 12 -15.457 7.238 -0.460 1.00 0.00 N ATOM 0 H LYS A 12 -14.041 1.942 0.218 1.00 0.00 H new ATOM 0 HA LYS A 12 -14.087 4.175 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -16.424 3.611 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.894 3.390 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -16.301 5.581 3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.928 5.949 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -17.026 5.520 0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -17.789 6.375 1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.926 8.245 0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.475 7.830 1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.010 8.123 -0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.726 6.512 -0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.131 6.914 -1.183 1.00 0.00 H new ATOM 185 N GLU A 13 -13.486 4.033 3.751 1.00 0.00 N ATOM 186 CA GLU A 13 -12.479 4.224 4.796 1.00 0.00 C ATOM 187 C GLU A 13 -11.253 3.357 4.603 1.00 0.00 C ATOM 188 O GLU A 13 -10.164 3.845 4.254 1.00 0.00 O ATOM 189 CB GLU A 13 -13.150 3.928 6.169 1.00 0.00 C ATOM 190 CG GLU A 13 -14.399 2.986 6.173 1.00 0.00 C ATOM 191 CD GLU A 13 -14.870 2.411 7.511 1.00 0.00 C ATOM 192 OE1 GLU A 13 -14.289 2.997 8.594 1.00 0.00 O ATOM 193 OE2 GLU A 13 -15.691 1.507 7.595 1.00 0.00 O ATOM 0 H GLU A 13 -14.438 3.939 4.105 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.123 5.253 4.749 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.397 3.491 6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.445 4.879 6.612 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.232 3.537 5.736 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -14.186 2.149 5.508 1.00 0.00 H new ATOM 200 N PHE A 14 -11.366 2.071 4.870 1.00 0.00 N ATOM 201 CA PHE A 14 -10.287 1.095 4.718 1.00 0.00 C ATOM 202 C PHE A 14 -9.504 1.174 3.427 1.00 0.00 C ATOM 203 O PHE A 14 -8.426 0.534 3.324 1.00 0.00 O ATOM 204 CB PHE A 14 -10.885 -0.351 4.841 1.00 0.00 C ATOM 205 CG PHE A 14 -9.984 -1.554 4.516 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.682 -1.649 5.010 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.513 -2.616 3.765 1.00 0.00 C ATOM 208 CE1 PHE A 14 -7.930 -2.801 4.788 1.00 0.00 C ATOM 209 CE2 PHE A 14 -9.764 -3.767 3.550 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.478 -3.866 4.076 1.00 0.00 C ATOM 0 H PHE A 14 -12.234 1.657 5.209 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.578 1.333 5.511 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.244 -0.474 5.863 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.756 -0.405 4.188 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.256 -0.827 5.566 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.508 -2.538 3.352 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.921 -2.868 5.168 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.178 -4.583 2.976 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.905 -4.770 3.932 1.00 0.00 H new ATOM 220 N GLY A 15 -9.927 1.929 2.435 1.00 0.00 N ATOM 221 CA GLY A 15 -9.129 2.169 1.231 1.00 0.00 C ATOM 222 C GLY A 15 -8.216 3.364 1.388 1.00 0.00 C ATOM 223 O GLY A 15 -7.036 3.343 1.014 1.00 0.00 O ATOM 0 H GLY A 15 -10.833 2.398 2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.533 1.284 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.793 2.329 0.381 1.00 0.00 H new ATOM 227 N ASN A 16 -8.757 4.448 1.915 1.00 0.00 N ATOM 228 CA ASN A 16 -7.989 5.655 2.211 1.00 0.00 C ATOM 229 C ASN A 16 -6.717 5.331 2.957 1.00 0.00 C ATOM 230 O ASN A 16 -5.616 5.761 2.582 1.00 0.00 O ATOM 231 CB ASN A 16 -8.875 6.638 3.034 1.00 0.00 C ATOM 232 CG ASN A 16 -8.160 7.611 3.979 1.00 0.00 C ATOM 233 OD1 ASN A 16 -7.094 8.137 3.696 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.725 7.904 5.120 1.00 0.00 N ATOM 0 H ASN A 16 -9.746 4.521 2.153 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.700 6.125 1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.468 7.225 2.332 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.574 6.047 3.625 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.276 8.562 5.757 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.615 7.475 5.373 1.00 0.00 H new ATOM 241 N THR A 17 -6.844 4.591 4.042 1.00 0.00 N ATOM 242 CA THR A 17 -5.701 4.260 4.890 1.00 0.00 C ATOM 243 C THR A 17 -4.687 3.415 4.153 1.00 0.00 C ATOM 244 O THR A 17 -3.482 3.453 4.444 1.00 0.00 O ATOM 245 CB THR A 17 -6.169 3.532 6.196 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.909 4.418 7.025 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.049 2.991 7.113 1.00 0.00 C ATOM 0 H THR A 17 -7.731 4.203 4.363 1.00 0.00 H new ATOM 0 HA THR A 17 -5.218 5.198 5.166 1.00 0.00 H new ATOM 0 HB THR A 17 -6.742 2.691 5.805 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.195 3.946 7.835 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.493 2.508 7.984 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.447 2.267 6.564 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.416 3.816 7.439 1.00 0.00 H new ATOM 255 N LEU A 18 -5.150 2.613 3.214 1.00 0.00 N ATOM 256 CA LEU A 18 -4.297 1.654 2.512 1.00 0.00 C ATOM 257 C LEU A 18 -3.408 2.322 1.488 1.00 0.00 C ATOM 258 O LEU A 18 -2.352 1.787 1.107 1.00 0.00 O ATOM 259 CB LEU A 18 -5.169 0.550 1.844 1.00 0.00 C ATOM 260 CG LEU A 18 -4.754 0.040 0.437 1.00 0.00 C ATOM 261 CD1 LEU A 18 -3.550 -0.915 0.482 1.00 0.00 C ATOM 262 CD2 LEU A 18 -5.941 -0.658 -0.241 1.00 0.00 C ATOM 0 H LEU A 18 -6.124 2.602 2.912 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.641 1.195 3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.192 -0.308 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.189 0.928 1.774 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.453 0.914 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.305 -1.239 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.693 -0.400 0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.797 -1.784 1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.640 -1.012 -1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.261 -1.505 0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.766 0.046 -0.345 1.00 0.00 H new ATOM 274 N GLU A 19 -3.816 3.476 0.995 1.00 0.00 N ATOM 275 CA GLU A 19 -3.013 4.238 0.040 1.00 0.00 C ATOM 276 C GLU A 19 -1.867 4.949 0.722 1.00 0.00 C ATOM 277 O GLU A 19 -0.730 4.969 0.230 1.00 0.00 O ATOM 278 CB GLU A 19 -3.943 5.246 -0.692 1.00 0.00 C ATOM 279 CG GLU A 19 -3.330 6.047 -1.888 1.00 0.00 C ATOM 280 CD GLU A 19 -4.274 6.581 -2.967 1.00 0.00 C ATOM 281 OE1 GLU A 19 -5.213 5.680 -3.370 1.00 0.00 O ATOM 282 OE2 GLU A 19 -4.191 7.714 -3.424 1.00 0.00 O ATOM 0 H GLU A 19 -4.704 3.914 1.238 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.568 3.555 -0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.810 4.698 -1.061 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.308 5.963 0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.785 6.896 -1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.597 5.405 -2.376 1.00 0.00 H new ATOM 289 N ASP A 20 -2.138 5.522 1.882 1.00 0.00 N ATOM 290 CA ASP A 20 -1.090 6.119 2.707 1.00 0.00 C ATOM 291 C ASP A 20 -0.257 5.068 3.406 1.00 0.00 C ATOM 292 O ASP A 20 0.830 5.359 3.937 1.00 0.00 O ATOM 293 CB ASP A 20 -1.698 7.124 3.722 1.00 0.00 C ATOM 294 CG ASP A 20 -0.760 8.225 4.241 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.007 8.788 3.249 1.00 0.00 O ATOM 296 OD2 ASP A 20 -0.717 8.568 5.414 1.00 0.00 O ATOM 0 H ASP A 20 -3.075 5.589 2.279 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.420 6.667 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.559 7.602 3.255 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.070 6.561 4.578 1.00 0.00 H new ATOM 301 N LYS A 21 -0.741 3.842 3.461 1.00 0.00 N ATOM 302 CA LYS A 21 -0.024 2.744 4.106 1.00 0.00 C ATOM 303 C LYS A 21 1.137 2.268 3.265 1.00 0.00 C ATOM 304 O LYS A 21 2.273 2.129 3.737 1.00 0.00 O ATOM 305 CB LYS A 21 -1.015 1.574 4.375 1.00 0.00 C ATOM 306 CG LYS A 21 -1.452 1.477 5.858 1.00 0.00 C ATOM 307 CD LYS A 21 -1.383 2.810 6.620 1.00 0.00 C ATOM 308 CE LYS A 21 -0.181 2.773 7.573 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.587 3.268 8.900 1.00 0.00 N ATOM 0 H LYS A 21 -1.640 3.573 3.062 1.00 0.00 H new ATOM 0 HA LYS A 21 0.386 3.105 5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.898 1.703 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.548 0.635 4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.473 1.099 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.820 0.748 6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.285 3.640 5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.304 2.973 7.180 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.200 1.755 7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.629 3.386 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.229 3.242 9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.931 4.246 8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.346 2.666 9.278 1.00 0.00 H new ATOM 323 N ALA A 22 0.859 1.974 2.009 1.00 0.00 N ATOM 324 CA ALA A 22 1.902 1.647 1.041 1.00 0.00 C ATOM 325 C ALA A 22 2.771 2.845 0.727 1.00 0.00 C ATOM 326 O ALA A 22 3.898 2.712 0.233 1.00 0.00 O ATOM 327 CB ALA A 22 1.210 1.076 -0.210 1.00 0.00 C ATOM 0 H ALA A 22 -0.087 1.954 1.628 1.00 0.00 H new ATOM 0 HA ALA A 22 2.583 0.902 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.962 0.820 -0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.648 0.182 0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.529 1.821 -0.621 1.00 0.00 H new ATOM 333 N ARG A 23 2.255 4.035 0.969 1.00 0.00 N ATOM 334 CA ARG A 23 3.031 5.268 0.869 1.00 0.00 C ATOM 335 C ARG A 23 4.249 5.241 1.761 1.00 0.00 C ATOM 336 O ARG A 23 5.393 5.102 1.306 1.00 0.00 O ATOM 337 CB ARG A 23 2.101 6.467 1.226 1.00 0.00 C ATOM 338 CG ARG A 23 1.221 6.946 0.039 1.00 0.00 C ATOM 339 CD ARG A 23 1.725 8.265 -0.562 1.00 0.00 C ATOM 340 NE ARG A 23 2.995 7.999 -1.284 1.00 0.00 N ATOM 341 CZ ARG A 23 3.889 8.915 -1.633 1.00 0.00 C ATOM 342 NH1 ARG A 23 3.773 10.186 -1.382 1.00 0.00 N ATOM 343 NH2 ARG A 23 4.936 8.513 -2.261 1.00 0.00 N ATOM 0 H ARG A 23 1.283 4.180 1.242 1.00 0.00 H new ATOM 0 HA ARG A 23 3.400 5.375 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.454 6.180 2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.713 7.300 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.208 6.178 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.193 7.073 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.982 8.679 -1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.884 9.003 0.224 1.00 0.00 H new ATOM 0 HE ARG A 23 3.197 7.031 -1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.953 10.535 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.502 10.834 -1.681 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.055 7.522 -2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.648 9.185 -2.548 1.00 0.00 H new ATOM 357 N GLU A 24 4.033 5.411 3.052 1.00 0.00 N ATOM 358 CA GLU A 24 5.106 5.424 4.039 1.00 0.00 C ATOM 359 C GLU A 24 6.003 4.205 3.929 1.00 0.00 C ATOM 360 O GLU A 24 7.240 4.298 3.929 1.00 0.00 O ATOM 361 CB GLU A 24 4.476 5.536 5.463 1.00 0.00 C ATOM 362 CG GLU A 24 5.556 5.440 6.603 1.00 0.00 C ATOM 363 CD GLU A 24 5.141 5.663 8.054 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.799 5.539 8.269 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.936 5.930 8.947 1.00 0.00 O ATOM 0 H GLU A 24 3.104 5.545 3.452 1.00 0.00 H new ATOM 0 HA GLU A 24 5.745 6.287 3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.944 6.483 5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.740 4.743 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.008 4.450 6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.339 6.163 6.373 1.00 0.00 H new ATOM 372 N LEU A 25 5.395 3.036 3.876 1.00 0.00 N ATOM 373 CA LEU A 25 6.129 1.775 3.839 1.00 0.00 C ATOM 374 C LEU A 25 7.020 1.688 2.620 1.00 0.00 C ATOM 375 O LEU A 25 8.061 1.015 2.629 1.00 0.00 O ATOM 376 CB LEU A 25 5.139 0.575 3.905 1.00 0.00 C ATOM 377 CG LEU A 25 5.580 -0.802 3.336 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.677 -1.832 4.470 1.00 0.00 C ATOM 379 CD2 LEU A 25 4.632 -1.324 2.242 1.00 0.00 C ATOM 0 H LEU A 25 4.381 2.928 3.857 1.00 0.00 H new ATOM 0 HA LEU A 25 6.779 1.733 4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.871 0.427 4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.230 0.870 3.382 1.00 0.00 H new ATOM 0 HG LEU A 25 6.557 -0.657 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.987 -2.794 4.062 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.409 -1.497 5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.704 -1.938 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.989 -2.289 1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.629 -1.439 2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.605 -0.615 1.415 1.00 0.00 H new ATOM 391 N ILE A 26 6.651 2.384 1.561 1.00 0.00 N ATOM 392 CA ILE A 26 7.471 2.466 0.353 1.00 0.00 C ATOM 393 C ILE A 26 8.739 3.246 0.605 1.00 0.00 C ATOM 394 O ILE A 26 9.804 2.969 0.038 1.00 0.00 O ATOM 395 CB ILE A 26 6.649 3.064 -0.861 1.00 0.00 C ATOM 396 CG1 ILE A 26 5.969 1.995 -1.776 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.504 4.004 -1.767 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.650 2.427 -2.450 1.00 0.00 C ATOM 0 H ILE A 26 5.778 2.909 1.507 1.00 0.00 H new ATOM 0 HA ILE A 26 7.762 1.452 0.079 1.00 0.00 H new ATOM 0 HB ILE A 26 5.864 3.635 -0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.676 1.709 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.775 1.104 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.887 4.384 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.877 4.840 -1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.345 3.446 -2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.268 1.608 -3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.917 2.682 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.832 3.296 -3.082 1.00 0.00 H new ATOM 410 N SER A 27 8.637 4.266 1.438 1.00 0.00 N ATOM 411 CA SER A 27 9.806 5.004 1.908 1.00 0.00 C ATOM 412 C SER A 27 10.762 4.099 2.650 1.00 0.00 C ATOM 413 O SER A 27 11.981 4.325 2.679 1.00 0.00 O ATOM 414 CB SER A 27 9.381 6.216 2.776 1.00 0.00 C ATOM 415 OG SER A 27 10.474 6.793 3.499 1.00 0.00 O ATOM 0 H SER A 27 7.750 4.608 1.808 1.00 0.00 H new ATOM 0 HA SER A 27 10.335 5.390 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.934 6.976 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.612 5.900 3.481 1.00 0.00 H new ATOM 0 HG SER A 27 10.152 7.553 4.028 1.00 0.00 H new ATOM 421 N ARG A 28 10.230 3.069 3.281 1.00 0.00 N ATOM 422 CA ARG A 28 11.046 2.063 3.959 1.00 0.00 C ATOM 423 C ARG A 28 11.602 1.042 2.994 1.00 0.00 C ATOM 424 O ARG A 28 12.667 0.445 3.225 1.00 0.00 O ATOM 425 CB ARG A 28 10.184 1.382 5.060 1.00 0.00 C ATOM 426 CG ARG A 28 10.839 0.144 5.727 1.00 0.00 C ATOM 427 CD ARG A 28 9.808 -0.794 6.370 1.00 0.00 C ATOM 428 NE ARG A 28 10.421 -1.407 7.576 1.00 0.00 N ATOM 429 CZ ARG A 28 10.098 -2.588 8.087 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.188 -3.376 7.597 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.733 -2.973 9.137 1.00 0.00 N ATOM 0 H ARG A 28 9.226 2.901 3.342 1.00 0.00 H new ATOM 0 HA ARG A 28 11.906 2.554 4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 28 9.960 2.117 5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.233 1.080 4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.410 -0.407 4.980 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.546 0.477 6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.909 -0.241 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.506 -1.567 5.663 1.00 0.00 H new ATOM 0 HE ARG A 28 11.151 -0.876 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.668 -3.099 6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.994 -4.271 8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.454 -2.377 9.544 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.516 -3.874 9.562 1.00 0.00 H new ATOM 445 N ILE A 29 10.892 0.797 1.910 1.00 0.00 N ATOM 446 CA ILE A 29 11.232 -0.279 0.981 1.00 0.00 C ATOM 447 C ILE A 29 12.473 0.067 0.191 1.00 0.00 C ATOM 448 O ILE A 29 13.292 -0.795 -0.152 1.00 0.00 O ATOM 449 CB ILE A 29 10.013 -0.636 0.037 1.00 0.00 C ATOM 450 CG1 ILE A 29 8.997 -1.656 0.645 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.463 -1.173 -1.357 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.521 -2.529 1.805 1.00 0.00 C ATOM 0 H ILE A 29 10.065 1.332 1.643 1.00 0.00 H new ATOM 0 HA ILE A 29 11.452 -1.173 1.565 1.00 0.00 H new ATOM 0 HB ILE A 29 9.506 0.322 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.126 -1.103 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.654 -2.315 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.584 -1.401 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.064 -0.416 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.056 -2.078 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.729 -3.196 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.370 -3.119 1.461 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.834 -1.889 2.630 1.00 0.00 H new ATOM 464 N LYS A 30 12.636 1.344 -0.106 1.00 0.00 N ATOM 465 CA LYS A 30 13.761 1.822 -0.905 1.00 0.00 C ATOM 466 C LYS A 30 15.077 1.473 -0.251 1.00 0.00 C ATOM 467 O LYS A 30 16.081 1.184 -0.917 1.00 0.00 O ATOM 468 CB LYS A 30 13.638 3.358 -1.113 1.00 0.00 C ATOM 469 CG LYS A 30 14.916 4.138 -0.715 1.00 0.00 C ATOM 470 CD LYS A 30 14.912 4.694 0.712 1.00 0.00 C ATOM 471 CE LYS A 30 15.049 6.222 0.661 1.00 0.00 C ATOM 472 NZ LYS A 30 16.159 6.585 -0.237 1.00 0.00 N ATOM 0 H LYS A 30 11.998 2.080 0.196 1.00 0.00 H new ATOM 0 HA LYS A 30 13.736 1.329 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.411 3.558 -2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.797 3.730 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.777 3.480 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.051 4.965 -1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.988 4.417 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.733 4.263 1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.120 6.670 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.232 6.615 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.640 7.431 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.836 5.797 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.786 6.784 -1.187 1.00 0.00 H new ATOM 486 N GLN A 31 15.103 1.522 1.067 1.00 0.00 N ATOM 487 CA GLN A 31 16.297 1.185 1.839 1.00 0.00 C ATOM 488 C GLN A 31 16.311 -0.276 2.223 1.00 0.00 C ATOM 489 O GLN A 31 16.521 -0.642 3.389 1.00 0.00 O ATOM 490 CB GLN A 31 16.341 2.084 3.095 1.00 0.00 C ATOM 491 CG GLN A 31 17.741 2.668 3.478 1.00 0.00 C ATOM 492 CD GLN A 31 18.050 2.965 4.950 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.309 2.065 5.734 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.031 4.198 5.387 1.00 0.00 N ATOM 0 H GLN A 31 14.303 1.795 1.637 1.00 0.00 H new ATOM 0 HA GLN A 31 17.182 1.361 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.652 2.915 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.967 1.508 3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.497 1.970 3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.873 3.596 2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.817 4.963 4.747 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.230 4.395 6.368 1.00 0.00 H new ATOM 503 N SER A 32 16.115 -1.142 1.246 1.00 0.00 N ATOM 504 CA SER A 32 16.256 -2.581 1.447 1.00 0.00 C ATOM 505 C SER A 32 16.312 -3.308 0.125 1.00 0.00 C ATOM 506 O SER A 32 15.845 -4.446 -0.016 1.00 0.00 O ATOM 507 CB SER A 32 15.121 -3.126 2.350 1.00 0.00 C ATOM 508 OG SER A 32 15.455 -3.099 3.742 1.00 0.00 O ATOM 0 H SER A 32 15.855 -0.876 0.296 1.00 0.00 H new ATOM 0 HA SER A 32 17.200 -2.763 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.219 -2.537 2.187 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.890 -4.150 2.057 1.00 0.00 H new ATOM 0 HG SER A 32 15.901 -2.253 3.955 1.00 0.00 H new ATOM 514 N GLU A 33 16.911 -2.671 -0.864 1.00 0.00 N ATOM 515 CA GLU A 33 16.948 -3.209 -2.222 1.00 0.00 C ATOM 516 C GLU A 33 18.366 -3.393 -2.712 1.00 0.00 C ATOM 517 O GLU A 33 18.649 -3.320 -3.919 1.00 0.00 O ATOM 518 CB GLU A 33 16.158 -2.239 -3.146 1.00 0.00 C ATOM 519 CG GLU A 33 14.800 -2.753 -3.728 1.00 0.00 C ATOM 520 CD GLU A 33 14.563 -2.641 -5.236 1.00 0.00 C ATOM 521 OE1 GLU A 33 14.637 -1.365 -5.709 1.00 0.00 O ATOM 522 OE2 GLU A 33 14.329 -3.608 -5.948 1.00 0.00 O ATOM 0 H GLU A 33 17.383 -1.773 -0.756 1.00 0.00 H new ATOM 0 HA GLU A 33 16.488 -4.197 -2.235 1.00 0.00 H new ATOM 0 HB2 GLU A 33 15.961 -1.325 -2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.803 -1.968 -3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.698 -3.803 -3.453 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.998 -2.212 -3.225 1.00 0.00 H new ATOM 529 N LEU A 34 19.280 -3.661 -1.800 1.00 0.00 N ATOM 530 CA LEU A 34 20.672 -3.937 -2.147 1.00 0.00 C ATOM 531 C LEU A 34 21.034 -5.370 -1.837 1.00 0.00 C ATOM 532 O LEU A 34 21.731 -6.049 -2.603 1.00 0.00 O ATOM 533 CB LEU A 34 21.624 -2.952 -1.410 1.00 0.00 C ATOM 534 CG LEU A 34 21.336 -2.635 0.083 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.600 -2.087 0.760 1.00 0.00 C ATOM 536 CD2 LEU A 34 20.178 -1.641 0.267 1.00 0.00 C ATOM 0 H LEU A 34 19.086 -3.695 -0.799 1.00 0.00 H new ATOM 0 HA LEU A 34 20.790 -3.789 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 34 22.635 -3.353 -1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 34 21.618 -2.010 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 34 21.037 -3.572 0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 34 22.387 -1.868 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 34 23.396 -2.829 0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 34 22.916 -1.174 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 34 20.022 -1.457 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.421 -0.703 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 34 19.269 -2.057 -0.166 1.00 0.00 H new ATOM 548 N SER A 35 20.543 -5.864 -0.715 1.00 0.00 N ATOM 549 CA SER A 35 20.934 -7.177 -0.210 1.00 0.00 C ATOM 550 C SER A 35 22.438 -7.323 -0.184 1.00 0.00 C ATOM 551 O SER A 35 22.993 -8.398 -0.451 1.00 0.00 O ATOM 552 CB SER A 35 20.268 -8.305 -1.036 1.00 0.00 C ATOM 553 OG SER A 35 19.819 -9.397 -0.226 1.00 0.00 O ATOM 0 H SER A 35 19.867 -5.375 -0.129 1.00 0.00 H new ATOM 0 HA SER A 35 20.580 -7.265 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 35 19.421 -7.894 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 35 20.978 -8.675 -1.775 1.00 0.00 H new ATOM 0 HG SER A 35 19.406 -10.079 -0.796 1.00 0.00 H new ATOM 559 N ALA A 36 23.126 -6.244 0.141 1.00 0.00 N ATOM 560 CA ALA A 36 24.570 -6.287 0.356 1.00 0.00 C ATOM 561 C ALA A 36 25.296 -6.637 -0.922 1.00 0.00 C ATOM 562 O ALA A 36 26.073 -7.598 -0.990 1.00 0.00 O ATOM 563 CB ALA A 36 24.843 -7.290 1.490 1.00 0.00 C ATOM 0 H ALA A 36 22.710 -5.321 0.264 1.00 0.00 H new ATOM 0 HA ALA A 36 24.949 -5.308 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 36 25.916 -7.346 1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 36 24.334 -6.962 2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 36 24.473 -8.274 1.202 1.00 0.00 H new ATOM 569 N LYS A 37 25.073 -5.842 -1.953 1.00 0.00 N ATOM 570 CA LYS A 37 25.774 -6.012 -3.223 1.00 0.00 C ATOM 571 C LYS A 37 25.491 -7.370 -3.821 1.00 0.00 C ATOM 572 O LYS A 37 26.358 -8.005 -4.437 1.00 0.00 O ATOM 573 CB LYS A 37 27.299 -5.809 -3.001 1.00 0.00 C ATOM 574 CG LYS A 37 27.981 -4.988 -4.124 1.00 0.00 C ATOM 575 CD LYS A 37 29.500 -4.848 -3.986 1.00 0.00 C ATOM 576 CE LYS A 37 30.136 -4.839 -5.382 1.00 0.00 C ATOM 577 NZ LYS A 37 31.296 -3.930 -5.386 1.00 0.00 N ATOM 0 H LYS A 37 24.410 -5.067 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 37 25.414 -5.264 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 37 27.456 -5.306 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 37 27.781 -6.784 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 37 27.759 -5.456 -5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 37 27.539 -3.992 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 37 29.745 -3.928 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 37 29.901 -5.672 -3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.448 -5.846 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 37 29.406 -4.517 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.728 -3.923 -6.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.985 -2.969 -5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 31.995 -4.256 -4.688 1.00 0.00 H new ATOM 591 N MET A 38 24.263 -7.830 -3.671 1.00 0.00 N ATOM 592 CA MET A 38 23.818 -9.065 -4.312 1.00 0.00 C ATOM 593 C MET A 38 24.052 -9.015 -5.803 1.00 0.00 C ATOM 594 O MET A 38 23.850 -7.960 -6.481 1.00 0.00 O ATOM 595 CB MET A 38 22.318 -9.315 -3.995 1.00 0.00 C ATOM 596 CG MET A 38 21.940 -10.765 -3.625 1.00 0.00 C ATOM 597 SD MET A 38 21.325 -11.626 -5.082 1.00 0.00 S ATOM 598 CE MET A 38 20.978 -13.218 -4.323 1.00 0.00 C ATOM 599 OXT MET A 38 24.462 -10.091 -6.338 1.00 0.00 O ATOM 0 H MET A 38 23.548 -7.368 -3.109 1.00 0.00 H new ATOM 0 HA MET A 38 24.403 -9.894 -3.914 1.00 0.00 H new ATOM 0 HB2 MET A 38 22.027 -8.663 -3.172 1.00 0.00 H new ATOM 0 HB3 MET A 38 21.729 -9.016 -4.862 1.00 0.00 H new ATOM 0 HG2 MET A 38 22.809 -11.286 -3.223 1.00 0.00 H new ATOM 0 HG3 MET A 38 21.180 -10.764 -2.844 1.00 0.00 H new ATOM 0 HE1 MET A 38 20.583 -13.901 -5.075 1.00 0.00 H new ATOM 0 HE2 MET A 38 21.897 -13.630 -3.906 1.00 0.00 H new ATOM 0 HE3 MET A 38 20.244 -13.090 -3.528 1.00 0.00 H new TER 609 MET A 38