USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 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= -1.22 USER MOD Single : A 5 SER OG : rot -66:sc= 1.19 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+ -149:sc= -5.41! (180deg=-6.74!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0209 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -147:sc= -0.465 (180deg=-1.65!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -17.272 0.857 -13.653 1.00 0.00 N ATOM 2 CA THR A 1 -16.719 -0.435 -13.258 1.00 0.00 C ATOM 3 C THR A 1 -17.780 -1.510 -13.290 1.00 0.00 C ATOM 4 O THR A 1 -18.964 -1.245 -13.357 1.00 0.00 O ATOM 5 CB THR A 1 -16.069 -0.347 -11.836 1.00 0.00 C ATOM 6 OG1 THR A 1 -14.802 -0.992 -11.826 1.00 0.00 O ATOM 7 CG2 THR A 1 -16.853 -1.012 -10.684 1.00 0.00 C ATOM 0 H1 THR A 1 -16.524 1.579 -13.623 1.00 0.00 H new ATOM 0 H2 THR A 1 -17.651 0.792 -14.619 1.00 0.00 H new ATOM 0 H3 THR A 1 -18.035 1.123 -12.999 1.00 0.00 H new ATOM 0 HA THR A 1 -15.943 -0.702 -13.976 1.00 0.00 H new ATOM 0 HB THR A 1 -16.033 0.728 -11.659 1.00 0.00 H new ATOM 0 HG1 THR A 1 -14.409 -0.926 -10.931 1.00 0.00 H new ATOM 0 HG21 THR A 1 -16.305 -0.886 -9.750 1.00 0.00 H new ATOM 0 HG22 THR A 1 -17.834 -0.545 -10.595 1.00 0.00 H new ATOM 0 HG23 THR A 1 -16.975 -2.075 -10.893 1.00 0.00 H new ATOM 17 N PRO A 2 -17.340 -2.753 -13.239 1.00 0.00 N ATOM 18 CA PRO A 2 -18.198 -4.014 -13.143 1.00 0.00 C ATOM 19 C PRO A 2 -19.122 -4.046 -11.946 1.00 0.00 C ATOM 20 O PRO A 2 -19.495 -3.004 -11.387 1.00 0.00 O ATOM 21 CB PRO A 2 -17.239 -5.194 -13.038 1.00 0.00 C ATOM 22 CG PRO A 2 -15.976 -4.649 -13.728 1.00 0.00 C ATOM 23 CD PRO A 2 -15.924 -3.190 -13.262 1.00 0.00 C ATOM 0 HA PRO A 2 -18.839 -4.047 -14.024 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.049 -5.473 -12.002 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.627 -6.080 -13.540 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.084 -5.199 -13.428 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.046 -4.723 -14.813 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.467 -3.105 -12.276 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.331 -2.578 -13.942 1.00 0.00 H new ATOM 31 N ASP A 3 -19.524 -5.236 -11.542 1.00 0.00 N ATOM 32 CA ASP A 3 -20.277 -5.412 -10.301 1.00 0.00 C ATOM 33 C ASP A 3 -19.492 -4.964 -9.089 1.00 0.00 C ATOM 34 O ASP A 3 -20.046 -4.807 -7.986 1.00 0.00 O ATOM 35 CB ASP A 3 -20.745 -6.886 -10.168 1.00 0.00 C ATOM 36 CG ASP A 3 -22.054 -7.127 -9.402 1.00 0.00 C ATOM 37 OD1 ASP A 3 -23.164 -6.952 -10.181 1.00 0.00 O ATOM 38 OD2 ASP A 3 -22.087 -7.459 -8.226 1.00 0.00 O ATOM 0 H ASP A 3 -19.344 -6.101 -12.052 1.00 0.00 H new ATOM 0 HA ASP A 3 -21.158 -4.771 -10.347 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -20.856 -7.300 -11.170 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -19.954 -7.451 -9.676 1.00 0.00 H new ATOM 43 N VAL A 4 -18.196 -4.776 -9.238 1.00 0.00 N ATOM 44 CA VAL A 4 -17.332 -4.301 -8.156 1.00 0.00 C ATOM 45 C VAL A 4 -17.190 -2.797 -8.160 1.00 0.00 C ATOM 46 O VAL A 4 -16.084 -2.253 -7.999 1.00 0.00 O ATOM 47 CB VAL A 4 -15.915 -4.993 -8.290 1.00 0.00 C ATOM 48 CG1 VAL A 4 -15.019 -4.983 -7.022 1.00 0.00 C ATOM 49 CG2 VAL A 4 -15.975 -6.474 -8.734 1.00 0.00 C ATOM 0 H VAL A 4 -17.702 -4.947 -10.114 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.791 -4.570 -7.205 1.00 0.00 H new ATOM 0 HB VAL A 4 -15.471 -4.355 -9.054 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -14.076 -5.486 -7.239 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -14.821 -3.953 -6.724 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -15.530 -5.503 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -14.964 -6.875 -8.802 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -16.545 -7.050 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.459 -6.542 -9.708 1.00 0.00 H new ATOM 59 N SER A 5 -18.296 -2.093 -8.312 1.00 0.00 N ATOM 60 CA SER A 5 -18.303 -0.635 -8.198 1.00 0.00 C ATOM 61 C SER A 5 -18.581 -0.200 -6.777 1.00 0.00 C ATOM 62 O SER A 5 -17.999 0.770 -6.270 1.00 0.00 O ATOM 63 CB SER A 5 -19.310 -0.005 -9.192 1.00 0.00 C ATOM 64 OG SER A 5 -20.200 -0.965 -9.771 1.00 0.00 O ATOM 0 H SER A 5 -19.207 -2.503 -8.516 1.00 0.00 H new ATOM 0 HA SER A 5 -17.309 -0.273 -8.462 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.893 0.757 -8.675 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.760 0.498 -9.987 1.00 0.00 H new ATOM 0 HG SER A 5 -19.693 -1.578 -10.343 1.00 0.00 H new ATOM 70 N SER A 6 -19.487 -0.895 -6.115 1.00 0.00 N ATOM 71 CA SER A 6 -19.872 -0.565 -4.746 1.00 0.00 C ATOM 72 C SER A 6 -19.573 -1.710 -3.807 1.00 0.00 C ATOM 73 O SER A 6 -20.354 -2.035 -2.902 1.00 0.00 O ATOM 74 CB SER A 6 -21.362 -0.147 -4.675 1.00 0.00 C ATOM 75 OG SER A 6 -21.549 1.267 -4.796 1.00 0.00 O ATOM 0 H SER A 6 -19.977 -1.701 -6.504 1.00 0.00 H new ATOM 0 HA SER A 6 -19.275 0.288 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.914 -0.651 -5.468 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.784 -0.485 -3.729 1.00 0.00 H new ATOM 0 HG SER A 6 -22.505 1.476 -4.747 1.00 0.00 H new ATOM 81 N ALA A 7 -18.422 -2.330 -3.991 1.00 0.00 N ATOM 82 CA ALA A 7 -17.932 -3.349 -3.063 1.00 0.00 C ATOM 83 C ALA A 7 -16.750 -2.860 -2.254 1.00 0.00 C ATOM 84 O ALA A 7 -16.468 -3.346 -1.151 1.00 0.00 O ATOM 85 CB ALA A 7 -17.602 -4.604 -3.889 1.00 0.00 C ATOM 0 H ALA A 7 -17.800 -2.148 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.698 -3.585 -2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.232 -5.388 -3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.501 -4.952 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.838 -4.363 -4.628 1.00 0.00 H new ATOM 91 N LEU A 8 -16.054 -1.870 -2.780 1.00 0.00 N ATOM 92 CA LEU A 8 -14.987 -1.191 -2.051 1.00 0.00 C ATOM 93 C LEU A 8 -15.538 -0.415 -0.877 1.00 0.00 C ATOM 94 O LEU A 8 -14.870 -0.221 0.148 1.00 0.00 O ATOM 95 CB LEU A 8 -14.184 -0.260 -3.003 1.00 0.00 C ATOM 96 CG LEU A 8 -13.034 0.589 -2.399 1.00 0.00 C ATOM 97 CD1 LEU A 8 -13.592 1.898 -1.824 1.00 0.00 C ATOM 98 CD2 LEU A 8 -12.249 -0.162 -1.310 1.00 0.00 C ATOM 0 H LEU A 8 -16.208 -1.511 -3.722 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.309 -1.949 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.761 -0.878 -3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.890 0.423 -3.475 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.338 0.803 -3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.777 2.487 -1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.078 2.466 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.318 1.672 -1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.457 0.480 -0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -12.923 -0.435 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -11.809 -1.064 -1.735 1.00 0.00 H new ATOM 110 N ASP A 9 -16.759 0.068 -1.016 1.00 0.00 N ATOM 111 CA ASP A 9 -17.435 0.785 0.062 1.00 0.00 C ATOM 112 C ASP A 9 -17.471 -0.038 1.329 1.00 0.00 C ATOM 113 O ASP A 9 -17.435 0.491 2.449 1.00 0.00 O ATOM 114 CB ASP A 9 -18.859 1.211 -0.386 1.00 0.00 C ATOM 115 CG ASP A 9 -19.661 2.076 0.597 1.00 0.00 C ATOM 116 OD1 ASP A 9 -20.221 1.620 1.583 1.00 0.00 O ATOM 117 OD2 ASP A 9 -19.698 3.394 0.235 1.00 0.00 O ATOM 0 H ASP A 9 -17.310 -0.022 -1.869 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.867 1.688 0.285 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -18.771 1.756 -1.326 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.435 0.309 -0.593 1.00 0.00 H new ATOM 122 N LYS A 10 -17.571 -1.345 1.177 1.00 0.00 N ATOM 123 CA LYS A 10 -17.630 -2.254 2.320 1.00 0.00 C ATOM 124 C LYS A 10 -16.296 -2.317 3.027 1.00 0.00 C ATOM 125 O LYS A 10 -16.213 -2.433 4.257 1.00 0.00 O ATOM 126 CB LYS A 10 -18.073 -3.663 1.840 1.00 0.00 C ATOM 127 CG LYS A 10 -19.475 -3.678 1.183 1.00 0.00 C ATOM 128 CD LYS A 10 -20.630 -3.311 2.119 1.00 0.00 C ATOM 129 CE LYS A 10 -21.929 -3.932 1.587 1.00 0.00 C ATOM 130 NZ LYS A 10 -22.279 -5.108 2.403 1.00 0.00 N ATOM 0 H LYS A 10 -17.614 -1.809 0.270 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.362 -1.879 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.342 -4.042 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -18.071 -4.345 2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.474 -2.984 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.659 -4.672 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.426 -3.673 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -20.731 -2.228 2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -22.735 -3.199 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.805 -4.223 0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -23.159 -5.530 2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -21.512 -5.808 2.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -22.413 -4.817 3.392 1.00 0.00 H new ATOM 144 N LEU A 11 -15.227 -2.216 2.260 1.00 0.00 N ATOM 145 CA LEU A 11 -13.881 -2.103 2.814 1.00 0.00 C ATOM 146 C LEU A 11 -13.348 -0.695 2.669 1.00 0.00 C ATOM 147 O LEU A 11 -12.154 -0.475 2.427 1.00 0.00 O ATOM 148 CB LEU A 11 -12.927 -3.130 2.140 1.00 0.00 C ATOM 149 CG LEU A 11 -12.967 -4.600 2.638 1.00 0.00 C ATOM 150 CD1 LEU A 11 -14.289 -4.874 3.368 1.00 0.00 C ATOM 151 CD2 LEU A 11 -12.782 -5.618 1.501 1.00 0.00 C ATOM 0 H LEU A 11 -15.261 -2.209 1.241 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.932 -2.329 3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.142 -3.134 1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.907 -2.765 2.258 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.129 -4.724 3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.307 -5.908 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.378 -4.204 4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.123 -4.705 2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.819 -6.629 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.579 -5.493 0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.817 -5.455 1.020 1.00 0.00 H new ATOM 163 N LYS A 12 -14.232 0.280 2.781 1.00 0.00 N ATOM 164 CA LYS A 12 -13.864 1.693 2.672 1.00 0.00 C ATOM 165 C LYS A 12 -12.638 2.021 3.494 1.00 0.00 C ATOM 166 O LYS A 12 -11.531 2.221 2.954 1.00 0.00 O ATOM 167 CB LYS A 12 -15.084 2.573 3.071 1.00 0.00 C ATOM 168 CG LYS A 12 -15.018 4.007 2.473 1.00 0.00 C ATOM 169 CD LYS A 12 -13.694 4.353 1.786 1.00 0.00 C ATOM 170 CE LYS A 12 -13.746 3.909 0.317 1.00 0.00 C ATOM 171 NZ LYS A 12 -12.373 3.827 -0.214 1.00 0.00 N ATOM 0 H LYS A 12 -15.225 0.122 2.950 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.598 1.909 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -16.001 2.087 2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.137 2.640 4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.827 4.123 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.197 4.727 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.511 5.426 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.867 3.859 2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.239 2.940 0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.333 4.616 -0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.380 4.050 -1.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.766 4.508 0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.003 2.865 -0.073 1.00 0.00 H new ATOM 185 N GLU A 13 -12.783 2.132 4.799 1.00 0.00 N ATOM 186 CA GLU A 13 -11.661 2.267 5.731 1.00 0.00 C ATOM 187 C GLU A 13 -10.469 1.406 5.369 1.00 0.00 C ATOM 188 O GLU A 13 -9.406 1.913 4.977 1.00 0.00 O ATOM 189 CB GLU A 13 -12.181 1.907 7.155 1.00 0.00 C ATOM 190 CG GLU A 13 -11.426 2.537 8.371 1.00 0.00 C ATOM 191 CD GLU A 13 -11.925 2.214 9.782 1.00 0.00 C ATOM 192 OE1 GLU A 13 -11.775 0.906 10.130 1.00 0.00 O ATOM 193 OE2 GLU A 13 -12.414 3.055 10.524 1.00 0.00 O ATOM 0 H GLU A 13 -13.694 2.132 5.258 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.301 3.295 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -13.228 2.203 7.217 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.149 0.823 7.262 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.382 2.230 8.309 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.447 3.620 8.251 1.00 0.00 H new ATOM 200 N PHE A 14 -10.586 0.104 5.552 1.00 0.00 N ATOM 201 CA PHE A 14 -9.506 -0.856 5.312 1.00 0.00 C ATOM 202 C PHE A 14 -8.649 -0.560 4.099 1.00 0.00 C ATOM 203 O PHE A 14 -7.453 -0.941 4.076 1.00 0.00 O ATOM 204 CB PHE A 14 -10.078 -2.305 5.150 1.00 0.00 C ATOM 205 CG PHE A 14 -9.388 -3.197 4.103 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.558 -2.931 2.740 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.644 -4.312 4.500 1.00 0.00 C ATOM 208 CE1 PHE A 14 -9.028 -3.793 1.786 1.00 0.00 C ATOM 209 CE2 PHE A 14 -8.113 -5.172 3.543 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.316 -4.921 2.187 1.00 0.00 C ATOM 0 H PHE A 14 -11.449 -0.332 5.878 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.869 -0.768 6.192 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.021 -2.805 6.117 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.134 -2.229 4.892 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.103 -2.053 2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.481 -4.506 5.550 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.168 -3.588 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.543 -6.036 3.852 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.921 -5.601 1.447 1.00 0.00 H new ATOM 220 N GLY A 15 -9.166 0.101 3.084 1.00 0.00 N ATOM 221 CA GLY A 15 -8.386 0.457 1.900 1.00 0.00 C ATOM 222 C GLY A 15 -7.524 1.668 2.173 1.00 0.00 C ATOM 223 O GLY A 15 -6.331 1.718 1.845 1.00 0.00 O ATOM 0 H GLY A 15 -10.137 0.410 3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.758 -0.384 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.056 0.662 1.065 1.00 0.00 H new ATOM 227 N ASN A 16 -8.127 2.687 2.755 1.00 0.00 N ATOM 228 CA ASN A 16 -7.420 3.866 3.247 1.00 0.00 C ATOM 229 C ASN A 16 -6.127 3.504 3.941 1.00 0.00 C ATOM 230 O ASN A 16 -5.072 4.112 3.712 1.00 0.00 O ATOM 231 CB ASN A 16 -8.356 4.646 4.221 1.00 0.00 C ATOM 232 CG ASN A 16 -8.097 6.145 4.410 1.00 0.00 C ATOM 233 OD1 ASN A 16 -7.089 6.695 3.992 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.979 6.853 5.062 1.00 0.00 N ATOM 0 H ASN A 16 -9.135 2.725 2.904 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.158 4.491 2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.381 4.524 3.871 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.295 4.169 5.199 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.821 7.849 5.215 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.826 6.410 5.418 1.00 0.00 H new ATOM 241 N THR A 17 -6.190 2.522 4.821 1.00 0.00 N ATOM 242 CA THR A 17 -5.062 2.179 5.684 1.00 0.00 C ATOM 243 C THR A 17 -3.824 1.858 4.878 1.00 0.00 C ATOM 244 O THR A 17 -2.718 2.336 5.170 1.00 0.00 O ATOM 245 CB THR A 17 -5.432 0.980 6.622 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.771 1.104 7.084 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.591 0.830 7.907 1.00 0.00 C ATOM 0 H THR A 17 -7.016 1.940 4.962 1.00 0.00 H new ATOM 0 HA THR A 17 -4.840 3.050 6.300 1.00 0.00 H new ATOM 0 HB THR A 17 -5.248 0.116 5.983 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.987 0.347 7.667 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.941 -0.034 8.472 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.543 0.689 7.642 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.694 1.728 8.516 1.00 0.00 H new ATOM 255 N LEU A 18 -3.978 1.020 3.871 1.00 0.00 N ATOM 256 CA LEU A 18 -2.839 0.508 3.112 1.00 0.00 C ATOM 257 C LEU A 18 -2.271 1.557 2.183 1.00 0.00 C ATOM 258 O LEU A 18 -1.096 1.498 1.785 1.00 0.00 O ATOM 259 CB LEU A 18 -3.243 -0.771 2.324 1.00 0.00 C ATOM 260 CG LEU A 18 -3.743 -0.621 0.863 1.00 0.00 C ATOM 261 CD1 LEU A 18 -2.948 -1.487 -0.129 1.00 0.00 C ATOM 262 CD2 LEU A 18 -5.234 -0.979 0.777 1.00 0.00 C ATOM 0 H LEU A 18 -4.884 0.674 3.554 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.055 0.246 3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.380 -1.437 2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.026 -1.275 2.891 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.589 0.421 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.341 -1.342 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.898 -1.197 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.041 -2.537 0.149 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.575 -0.871 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.380 -2.009 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.806 -0.311 1.421 1.00 0.00 H new ATOM 274 N GLU A 19 -3.087 2.518 1.794 1.00 0.00 N ATOM 275 CA GLU A 19 -2.643 3.612 0.933 1.00 0.00 C ATOM 276 C GLU A 19 -2.015 4.753 1.702 1.00 0.00 C ATOM 277 O GLU A 19 -1.806 5.848 1.146 1.00 0.00 O ATOM 278 CB GLU A 19 -3.875 4.110 0.120 1.00 0.00 C ATOM 279 CG GLU A 19 -3.601 5.075 -1.080 1.00 0.00 C ATOM 280 CD GLU A 19 -2.649 4.610 -2.184 1.00 0.00 C ATOM 281 OE1 GLU A 19 -2.194 3.475 -2.237 1.00 0.00 O ATOM 282 OE2 GLU A 19 -2.357 5.576 -3.099 1.00 0.00 O ATOM 0 H GLU A 19 -4.070 2.568 2.060 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.862 3.238 0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.401 3.236 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.553 4.613 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.559 5.308 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.208 6.007 -0.674 1.00 0.00 H new ATOM 289 N ASP A 20 -1.725 4.561 2.973 1.00 0.00 N ATOM 290 CA ASP A 20 -0.970 5.534 3.759 1.00 0.00 C ATOM 291 C ASP A 20 0.370 4.973 4.177 1.00 0.00 C ATOM 292 O ASP A 20 1.415 5.628 4.067 1.00 0.00 O ATOM 293 CB ASP A 20 -1.805 6.005 4.979 1.00 0.00 C ATOM 294 CG ASP A 20 -1.373 7.321 5.642 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.224 7.735 5.615 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.405 7.962 6.269 1.00 0.00 O ATOM 0 H ASP A 20 -2.002 3.730 3.495 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.770 6.405 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.843 6.108 4.662 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.779 5.219 5.734 1.00 0.00 H new ATOM 301 N LYS A 21 0.359 3.754 4.683 1.00 0.00 N ATOM 302 CA LYS A 21 1.583 3.076 5.103 1.00 0.00 C ATOM 303 C LYS A 21 2.402 2.624 3.917 1.00 0.00 C ATOM 304 O LYS A 21 3.621 2.415 4.012 1.00 0.00 O ATOM 305 CB LYS A 21 1.215 1.869 6.011 1.00 0.00 C ATOM 306 CG LYS A 21 0.040 2.161 6.977 1.00 0.00 C ATOM 307 CD LYS A 21 -0.951 1.008 7.154 1.00 0.00 C ATOM 308 CE LYS A 21 -0.191 -0.324 7.101 1.00 0.00 C ATOM 309 NZ LYS A 21 0.273 -0.678 8.454 1.00 0.00 N ATOM 0 H LYS A 21 -0.490 3.204 4.816 1.00 0.00 H new ATOM 0 HA LYS A 21 2.196 3.780 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.956 1.017 5.383 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.091 1.581 6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.448 2.423 7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.502 3.034 6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.473 1.105 8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.708 1.040 6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.838 -1.109 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.659 -0.244 6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.788 -1.581 8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.904 0.068 8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.546 -0.771 9.089 1.00 0.00 H new ATOM 323 N ALA A 22 1.752 2.436 2.784 1.00 0.00 N ATOM 324 CA ALA A 22 2.444 2.145 1.531 1.00 0.00 C ATOM 325 C ALA A 22 3.265 3.325 1.062 1.00 0.00 C ATOM 326 O ALA A 22 4.315 3.168 0.418 1.00 0.00 O ATOM 327 CB ALA A 22 1.383 1.717 0.502 1.00 0.00 C ATOM 0 H ALA A 22 0.736 2.479 2.700 1.00 0.00 H new ATOM 0 HA ALA A 22 3.160 1.335 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.868 1.492 -0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.863 0.830 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.666 2.526 0.361 1.00 0.00 H new ATOM 333 N ARG A 23 2.796 4.526 1.344 1.00 0.00 N ATOM 334 CA ARG A 23 3.410 5.740 0.810 1.00 0.00 C ATOM 335 C ARG A 23 4.761 5.992 1.438 1.00 0.00 C ATOM 336 O ARG A 23 5.751 6.292 0.755 1.00 0.00 O ATOM 337 CB ARG A 23 2.448 6.938 1.042 1.00 0.00 C ATOM 338 CG ARG A 23 1.826 7.530 -0.252 1.00 0.00 C ATOM 339 CD ARG A 23 0.291 7.537 -0.212 1.00 0.00 C ATOM 340 NE ARG A 23 -0.179 8.873 -0.659 1.00 0.00 N ATOM 341 CZ ARG A 23 -1.245 9.513 -0.198 1.00 0.00 C ATOM 342 NH1 ARG A 23 -2.034 9.052 0.727 1.00 0.00 N ATOM 343 NH2 ARG A 23 -1.511 10.665 -0.704 1.00 0.00 N ATOM 0 H ARG A 23 1.987 4.693 1.943 1.00 0.00 H new ATOM 0 HA ARG A 23 3.577 5.617 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.642 6.617 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.991 7.727 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.188 8.548 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.162 6.950 -1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.110 6.757 -0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.064 7.327 0.797 1.00 0.00 H new ATOM 0 HE ARG A 23 0.366 9.339 -1.384 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.850 8.141 1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.837 9.601 1.033 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.911 11.053 -1.432 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.322 11.190 -0.377 1.00 0.00 H new ATOM 357 N GLU A 24 4.824 5.901 2.753 1.00 0.00 N ATOM 358 CA GLU A 24 6.052 6.185 3.491 1.00 0.00 C ATOM 359 C GLU A 24 7.008 5.017 3.413 1.00 0.00 C ATOM 360 O GLU A 24 8.234 5.176 3.346 1.00 0.00 O ATOM 361 CB GLU A 24 5.676 6.511 4.964 1.00 0.00 C ATOM 362 CG GLU A 24 4.521 7.542 5.192 1.00 0.00 C ATOM 363 CD GLU A 24 3.714 7.455 6.489 1.00 0.00 C ATOM 364 OE1 GLU A 24 2.948 6.533 6.737 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.926 8.499 7.338 1.00 0.00 O ATOM 0 H GLU A 24 4.035 5.631 3.341 1.00 0.00 H new ATOM 0 HA GLU A 24 6.561 7.042 3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.400 5.579 5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.568 6.885 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.952 8.542 5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.823 7.448 4.360 1.00 0.00 H new ATOM 372 N LEU A 25 6.460 3.816 3.448 1.00 0.00 N ATOM 373 CA LEU A 25 7.237 2.600 3.225 1.00 0.00 C ATOM 374 C LEU A 25 7.911 2.617 1.873 1.00 0.00 C ATOM 375 O LEU A 25 8.953 1.976 1.661 1.00 0.00 O ATOM 376 CB LEU A 25 6.333 1.343 3.380 1.00 0.00 C ATOM 377 CG LEU A 25 6.907 -0.038 2.960 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.104 -0.925 4.197 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.018 -0.765 1.938 1.00 0.00 C ATOM 0 H LEU A 25 5.470 3.651 3.630 1.00 0.00 H new ATOM 0 HA LEU A 25 8.021 2.557 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.037 1.275 4.427 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.425 1.514 2.802 1.00 0.00 H new ATOM 0 HG LEU A 25 7.866 0.151 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.507 -1.891 3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.799 -0.442 4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.146 -1.073 4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.468 -1.724 1.681 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.030 -0.931 2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.924 -0.156 1.039 1.00 0.00 H new ATOM 391 N ILE A 26 7.326 3.322 0.924 1.00 0.00 N ATOM 392 CA ILE A 26 7.898 3.448 -0.415 1.00 0.00 C ATOM 393 C ILE A 26 9.191 4.229 -0.383 1.00 0.00 C ATOM 394 O ILE A 26 10.103 4.015 -1.194 1.00 0.00 O ATOM 395 CB ILE A 26 6.856 4.074 -1.429 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.010 3.029 -2.224 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.520 5.043 -2.456 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.584 3.471 -2.610 1.00 0.00 C ATOM 0 H ILE A 26 6.447 3.823 1.052 1.00 0.00 H new ATOM 0 HA ILE A 26 8.133 2.446 -0.775 1.00 0.00 H new ATOM 0 HB ILE A 26 6.182 4.626 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.549 2.772 -3.136 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.939 2.119 -1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.758 5.442 -3.125 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.001 5.864 -1.924 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.266 4.501 -3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.090 2.668 -3.158 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.016 3.697 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.636 4.360 -3.238 1.00 0.00 H new ATOM 410 N SER A 27 9.286 5.170 0.539 1.00 0.00 N ATOM 411 CA SER A 27 10.535 5.886 0.783 1.00 0.00 C ATOM 412 C SER A 27 11.581 4.961 1.361 1.00 0.00 C ATOM 413 O SER A 27 12.786 5.089 1.105 1.00 0.00 O ATOM 414 CB SER A 27 10.298 7.117 1.692 1.00 0.00 C ATOM 415 OG SER A 27 11.334 7.299 2.664 1.00 0.00 O ATOM 0 H SER A 27 8.512 5.461 1.136 1.00 0.00 H new ATOM 0 HA SER A 27 10.911 6.252 -0.172 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.226 8.011 1.073 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.342 7.006 2.204 1.00 0.00 H new ATOM 0 HG SER A 27 11.136 8.089 3.209 1.00 0.00 H new ATOM 421 N ARG A 28 11.131 3.991 2.135 1.00 0.00 N ATOM 422 CA ARG A 28 11.998 2.934 2.651 1.00 0.00 C ATOM 423 C ARG A 28 12.432 1.973 1.568 1.00 0.00 C ATOM 424 O ARG A 28 13.494 1.334 1.661 1.00 0.00 O ATOM 425 CB ARG A 28 11.246 2.190 3.791 1.00 0.00 C ATOM 426 CG ARG A 28 12.144 1.321 4.711 1.00 0.00 C ATOM 427 CD ARG A 28 11.400 0.824 5.958 1.00 0.00 C ATOM 428 NE ARG A 28 12.050 1.414 7.156 1.00 0.00 N ATOM 429 CZ ARG A 28 11.474 1.586 8.338 1.00 0.00 C ATOM 430 NH1 ARG A 28 10.248 1.253 8.613 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.182 2.119 9.270 1.00 0.00 N ATOM 0 H ARG A 28 10.157 3.909 2.426 1.00 0.00 H new ATOM 0 HA ARG A 28 12.911 3.386 3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.728 2.927 4.405 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.482 1.552 3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.515 0.465 4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.014 1.902 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.350 1.114 5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.428 -0.264 6.008 1.00 0.00 H new ATOM 0 HE ARG A 28 13.021 1.712 7.062 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.661 0.828 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.873 1.416 9.547 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.147 2.391 9.085 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.778 2.269 10.194 1.00 0.00 H new ATOM 445 N ILE A 29 11.626 1.825 0.535 1.00 0.00 N ATOM 446 CA ILE A 29 11.854 0.809 -0.490 1.00 0.00 C ATOM 447 C ILE A 29 12.909 1.258 -1.473 1.00 0.00 C ATOM 448 O ILE A 29 13.640 0.452 -2.063 1.00 0.00 O ATOM 449 CB ILE A 29 10.504 0.408 -1.212 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.680 -0.699 -0.478 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.717 -0.044 -2.690 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.461 -1.578 0.522 1.00 0.00 C ATOM 0 H ILE A 29 10.798 2.399 0.377 1.00 0.00 H new ATOM 0 HA ILE A 29 12.231 -0.088 0.002 1.00 0.00 H new ATOM 0 HB ILE A 29 9.929 1.334 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.860 -0.219 0.056 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.233 -1.349 -1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.756 -0.306 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.168 0.770 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.376 -0.912 -2.714 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.786 -2.309 0.968 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.264 -2.098 -0.000 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.885 -0.949 1.305 1.00 0.00 H new ATOM 464 N LYS A 30 13.002 2.560 -1.671 1.00 0.00 N ATOM 465 CA LYS A 30 14.074 3.145 -2.472 1.00 0.00 C ATOM 466 C LYS A 30 15.429 2.707 -1.966 1.00 0.00 C ATOM 467 O LYS A 30 16.377 2.498 -2.735 1.00 0.00 O ATOM 468 CB LYS A 30 13.950 4.693 -2.454 1.00 0.00 C ATOM 469 CG LYS A 30 13.025 5.249 -3.565 1.00 0.00 C ATOM 470 CD LYS A 30 11.953 4.273 -4.058 1.00 0.00 C ATOM 471 CE LYS A 30 10.625 5.023 -4.226 1.00 0.00 C ATOM 472 NZ LYS A 30 10.542 5.572 -5.592 1.00 0.00 N ATOM 0 H LYS A 30 12.346 3.240 -1.288 1.00 0.00 H new ATOM 0 HA LYS A 30 13.979 2.793 -3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.569 5.008 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.942 5.131 -2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.534 6.148 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.640 5.550 -4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.256 3.830 -5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.835 3.455 -3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.788 4.349 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.554 5.827 -3.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.642 6.081 -5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.333 6.228 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.592 4.795 -6.282 1.00 0.00 H new ATOM 486 N GLN A 31 15.552 2.589 -0.657 1.00 0.00 N ATOM 487 CA GLN A 31 16.821 2.244 -0.019 1.00 0.00 C ATOM 488 C GLN A 31 16.948 0.754 0.198 1.00 0.00 C ATOM 489 O GLN A 31 17.364 0.288 1.269 1.00 0.00 O ATOM 490 CB GLN A 31 16.916 3.002 1.325 1.00 0.00 C ATOM 491 CG GLN A 31 18.307 3.632 1.667 1.00 0.00 C ATOM 492 CD GLN A 31 18.677 3.874 3.135 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.819 4.107 3.972 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.928 3.807 3.514 1.00 0.00 N ATOM 0 H GLN A 31 14.782 2.728 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 31 17.641 2.539 -0.673 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.171 3.798 1.323 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.645 2.314 2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.074 2.988 1.237 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.369 4.590 1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.659 3.613 2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.172 3.948 4.494 1.00 0.00 H new ATOM 503 N SER A 32 16.618 -0.022 -0.817 1.00 0.00 N ATOM 504 CA SER A 32 16.829 -1.468 -0.786 1.00 0.00 C ATOM 505 C SER A 32 16.345 -2.116 -2.061 1.00 0.00 C ATOM 506 O SER A 32 15.517 -3.039 -2.052 1.00 0.00 O ATOM 507 CB SER A 32 16.157 -2.095 0.461 1.00 0.00 C ATOM 508 OG SER A 32 14.870 -1.534 0.740 1.00 0.00 O ATOM 0 H SER A 32 16.200 0.322 -1.681 1.00 0.00 H new ATOM 0 HA SER A 32 17.901 -1.653 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.055 -3.170 0.311 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.805 -1.954 1.326 1.00 0.00 H new ATOM 0 HG SER A 32 14.490 -1.965 1.534 1.00 0.00 H new ATOM 514 N GLU A 33 16.868 -1.666 -3.187 1.00 0.00 N ATOM 515 CA GLU A 33 16.370 -2.091 -4.494 1.00 0.00 C ATOM 516 C GLU A 33 17.378 -2.928 -5.247 1.00 0.00 C ATOM 517 O GLU A 33 17.402 -2.946 -6.491 1.00 0.00 O ATOM 518 CB GLU A 33 15.990 -0.816 -5.302 1.00 0.00 C ATOM 519 CG GLU A 33 14.472 -0.579 -5.595 1.00 0.00 C ATOM 520 CD GLU A 33 14.087 0.169 -6.874 1.00 0.00 C ATOM 521 OE1 GLU A 33 14.574 1.440 -6.934 1.00 0.00 O ATOM 522 OE2 GLU A 33 13.407 -0.332 -7.760 1.00 0.00 O ATOM 0 H GLU A 33 17.642 -1.003 -3.228 1.00 0.00 H new ATOM 0 HA GLU A 33 15.496 -2.727 -4.353 1.00 0.00 H new ATOM 0 HB2 GLU A 33 16.369 0.051 -4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.516 -0.852 -6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.982 -1.553 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.052 -0.032 -4.751 1.00 0.00 H new ATOM 529 N LEU A 34 18.238 -3.626 -4.532 1.00 0.00 N ATOM 530 CA LEU A 34 19.148 -4.593 -5.139 1.00 0.00 C ATOM 531 C LEU A 34 18.982 -5.973 -4.549 1.00 0.00 C ATOM 532 O LEU A 34 19.024 -6.991 -5.258 1.00 0.00 O ATOM 533 CB LEU A 34 20.623 -4.111 -4.991 1.00 0.00 C ATOM 534 CG LEU A 34 21.095 -3.664 -3.580 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.619 -3.803 -3.465 1.00 0.00 C ATOM 536 CD2 LEU A 34 20.680 -2.221 -3.246 1.00 0.00 C ATOM 0 H LEU A 34 18.330 -3.544 -3.519 1.00 0.00 H new ATOM 0 HA LEU A 34 18.898 -4.661 -6.198 1.00 0.00 H new ATOM 0 HB2 LEU A 34 21.275 -4.919 -5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 20.774 -3.277 -5.676 1.00 0.00 H new ATOM 0 HG LEU A 34 20.605 -4.319 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 34 22.939 -3.487 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.902 -4.843 -3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 34 23.099 -3.177 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.036 -1.962 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.116 -1.539 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 34 19.594 -2.139 -3.276 1.00 0.00 H new ATOM 548 N SER A 35 18.774 -6.041 -3.248 1.00 0.00 N ATOM 549 CA SER A 35 18.792 -7.315 -2.533 1.00 0.00 C ATOM 550 C SER A 35 20.118 -8.014 -2.743 1.00 0.00 C ATOM 551 O SER A 35 20.232 -9.245 -2.677 1.00 0.00 O ATOM 552 CB SER A 35 17.597 -8.206 -2.952 1.00 0.00 C ATOM 553 OG SER A 35 16.443 -7.448 -3.332 1.00 0.00 O ATOM 0 H SER A 35 18.590 -5.230 -2.658 1.00 0.00 H new ATOM 0 HA SER A 35 18.683 -7.119 -1.466 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.898 -8.841 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.335 -8.867 -2.125 1.00 0.00 H new ATOM 0 HG SER A 35 15.720 -8.058 -3.588 1.00 0.00 H new ATOM 559 N ALA A 36 21.144 -7.231 -3.025 1.00 0.00 N ATOM 560 CA ALA A 36 22.448 -7.763 -3.416 1.00 0.00 C ATOM 561 C ALA A 36 23.070 -8.546 -2.284 1.00 0.00 C ATOM 562 O ALA A 36 23.274 -9.765 -2.362 1.00 0.00 O ATOM 563 CB ALA A 36 23.323 -6.580 -3.869 1.00 0.00 C ATOM 0 H ALA A 36 21.103 -6.212 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 36 22.347 -8.466 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 36 24.305 -6.947 -4.168 1.00 0.00 H new ATOM 0 HB2 ALA A 36 22.850 -6.080 -4.714 1.00 0.00 H new ATOM 0 HB3 ALA A 36 23.434 -5.874 -3.046 1.00 0.00 H new ATOM 569 N LYS A 37 23.360 -7.858 -1.196 1.00 0.00 N ATOM 570 CA LYS A 37 23.968 -8.471 -0.018 1.00 0.00 C ATOM 571 C LYS A 37 23.584 -7.718 1.235 1.00 0.00 C ATOM 572 O LYS A 37 24.350 -7.623 2.203 1.00 0.00 O ATOM 573 CB LYS A 37 25.512 -8.515 -0.193 1.00 0.00 C ATOM 574 CG LYS A 37 26.229 -9.407 0.851 1.00 0.00 C ATOM 575 CD LYS A 37 27.184 -10.450 0.262 1.00 0.00 C ATOM 576 CE LYS A 37 28.111 -10.968 1.370 1.00 0.00 C ATOM 577 NZ LYS A 37 28.827 -9.834 1.981 1.00 0.00 N ATOM 0 H LYS A 37 23.183 -6.858 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 37 23.598 -9.491 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 37 25.746 -8.881 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 37 25.906 -7.501 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 37 26.790 -8.766 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 37 25.475 -9.922 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 37 26.618 -11.275 -0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 37 27.771 -10.009 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 37 27.531 -11.496 2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 37 28.824 -11.683 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.775 -10.141 2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 28.914 -9.064 1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 28.298 -9.495 2.810 1.00 0.00 H new ATOM 591 N MET A 38 22.395 -7.148 1.228 1.00 0.00 N ATOM 592 CA MET A 38 21.947 -6.255 2.295 1.00 0.00 C ATOM 593 C MET A 38 21.072 -6.993 3.280 1.00 0.00 C ATOM 594 O MET A 38 19.828 -7.156 3.083 1.00 0.00 O ATOM 595 CB MET A 38 21.205 -5.040 1.666 1.00 0.00 C ATOM 596 CG MET A 38 20.125 -4.365 2.538 1.00 0.00 C ATOM 597 SD MET A 38 20.525 -2.624 2.766 1.00 0.00 S ATOM 598 CE MET A 38 20.536 -2.586 4.563 1.00 0.00 C ATOM 599 OXT MET A 38 21.654 -7.441 4.315 1.00 0.00 O ATOM 0 H MET A 38 21.708 -7.286 0.487 1.00 0.00 H new ATOM 0 HA MET A 38 22.810 -5.888 2.850 1.00 0.00 H new ATOM 0 HB2 MET A 38 21.947 -4.288 1.400 1.00 0.00 H new ATOM 0 HB3 MET A 38 20.737 -5.369 0.738 1.00 0.00 H new ATOM 0 HG2 MET A 38 19.148 -4.464 2.065 1.00 0.00 H new ATOM 0 HG3 MET A 38 20.062 -4.863 3.506 1.00 0.00 H new ATOM 0 HE1 MET A 38 20.768 -1.577 4.904 1.00 0.00 H new ATOM 0 HE2 MET A 38 19.556 -2.880 4.939 1.00 0.00 H new ATOM 0 HE3 MET A 38 21.291 -3.278 4.937 1.00 0.00 H new TER 609 MET A 38