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= -1.16 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 X(o=0,f=-0.0067) 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+ 163:sc= -0.0333 (180deg=-0.31) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -52:sc= 0.141 USER MOD Single : A 35 SER OG : rot 180:sc= -0.161 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 -25.759 -7.906 -10.676 1.00 0.00 N ATOM 2 CA THR A 1 -24.987 -7.552 -9.488 1.00 0.00 C ATOM 3 C THR A 1 -25.781 -6.646 -8.577 1.00 0.00 C ATOM 4 O THR A 1 -26.781 -6.069 -8.957 1.00 0.00 O ATOM 5 CB THR A 1 -23.632 -6.880 -9.893 1.00 0.00 C ATOM 6 OG1 THR A 1 -22.560 -7.421 -9.131 1.00 0.00 O ATOM 7 CG2 THR A 1 -23.532 -5.355 -9.673 1.00 0.00 C ATOM 0 H1 THR A 1 -25.192 -8.529 -11.286 1.00 0.00 H new ATOM 0 H2 THR A 1 -26.629 -8.400 -10.390 1.00 0.00 H new ATOM 0 H3 THR A 1 -26.007 -7.042 -11.199 1.00 0.00 H new ATOM 0 HA THR A 1 -24.767 -8.469 -8.941 1.00 0.00 H new ATOM 0 HB THR A 1 -23.579 -7.083 -10.963 1.00 0.00 H new ATOM 0 HG1 THR A 1 -21.720 -6.992 -9.397 1.00 0.00 H new ATOM 0 HG21 THR A 1 -22.549 -5.005 -9.990 1.00 0.00 H new ATOM 0 HG22 THR A 1 -24.302 -4.852 -10.258 1.00 0.00 H new ATOM 0 HG23 THR A 1 -23.674 -5.130 -8.616 1.00 0.00 H new ATOM 17 N PRO A 2 -25.326 -6.523 -7.344 1.00 0.00 N ATOM 18 CA PRO A 2 -25.924 -5.651 -6.240 1.00 0.00 C ATOM 19 C PRO A 2 -26.104 -4.196 -6.611 1.00 0.00 C ATOM 20 O PRO A 2 -25.962 -3.793 -7.773 1.00 0.00 O ATOM 21 CB PRO A 2 -24.963 -5.725 -5.059 1.00 0.00 C ATOM 22 CG PRO A 2 -24.337 -7.117 -5.252 1.00 0.00 C ATOM 23 CD PRO A 2 -24.144 -7.210 -6.769 1.00 0.00 C ATOM 0 HA PRO A 2 -26.923 -6.031 -6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.215 -4.932 -5.089 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.481 -5.638 -4.104 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.390 -7.210 -4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.990 -7.907 -4.880 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.217 -6.729 -7.080 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.091 -8.248 -7.098 1.00 0.00 H new ATOM 31 N ASP A 3 -26.394 -3.375 -5.618 1.00 0.00 N ATOM 32 CA ASP A 3 -26.450 -1.928 -5.805 1.00 0.00 C ATOM 33 C ASP A 3 -25.102 -1.384 -6.217 1.00 0.00 C ATOM 34 O ASP A 3 -24.186 -1.218 -5.400 1.00 0.00 O ATOM 35 CB ASP A 3 -26.984 -1.240 -4.521 1.00 0.00 C ATOM 36 CG ASP A 3 -27.625 0.144 -4.696 1.00 0.00 C ATOM 37 OD1 ASP A 3 -27.313 0.725 -5.894 1.00 0.00 O ATOM 38 OD2 ASP A 3 -28.352 0.653 -3.856 1.00 0.00 O ATOM 0 H ASP A 3 -26.596 -3.683 -4.667 1.00 0.00 H new ATOM 0 HA ASP A 3 -27.145 -1.706 -6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -27.720 -1.900 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -26.157 -1.146 -3.817 1.00 0.00 H new ATOM 43 N VAL A 4 -24.951 -1.113 -7.500 1.00 0.00 N ATOM 44 CA VAL A 4 -23.691 -0.622 -8.054 1.00 0.00 C ATOM 45 C VAL A 4 -23.655 0.886 -8.132 1.00 0.00 C ATOM 46 O VAL A 4 -22.930 1.471 -8.957 1.00 0.00 O ATOM 47 CB VAL A 4 -23.472 -1.257 -9.486 1.00 0.00 C ATOM 48 CG1 VAL A 4 -22.011 -1.631 -9.859 1.00 0.00 C ATOM 49 CG2 VAL A 4 -24.299 -2.540 -9.738 1.00 0.00 C ATOM 0 H VAL A 4 -25.693 -1.225 -8.191 1.00 0.00 H new ATOM 0 HA VAL A 4 -22.883 -0.923 -7.387 1.00 0.00 H new ATOM 0 HB VAL A 4 -23.804 -0.427 -10.110 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -21.989 -2.056 -10.862 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -21.388 -0.737 -9.830 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -21.629 -2.362 -9.146 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -24.094 -2.914 -10.741 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -24.026 -3.299 -9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -25.361 -2.312 -9.646 1.00 0.00 H new ATOM 59 N SER A 5 -24.401 1.554 -7.274 1.00 0.00 N ATOM 60 CA SER A 5 -24.413 3.014 -7.225 1.00 0.00 C ATOM 61 C SER A 5 -23.589 3.520 -6.065 1.00 0.00 C ATOM 62 O SER A 5 -22.964 4.588 -6.122 1.00 0.00 O ATOM 63 CB SER A 5 -25.864 3.555 -7.171 1.00 0.00 C ATOM 64 OG SER A 5 -26.176 4.420 -8.268 1.00 0.00 O ATOM 0 H SER A 5 -25.015 1.109 -6.592 1.00 0.00 H new ATOM 0 HA SER A 5 -23.957 3.389 -8.141 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.560 2.716 -7.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.011 4.095 -6.236 1.00 0.00 H new ATOM 0 HG SER A 5 -27.102 4.731 -8.186 1.00 0.00 H new ATOM 70 N SER A 6 -23.578 2.760 -4.985 1.00 0.00 N ATOM 71 CA SER A 6 -22.708 3.041 -3.848 1.00 0.00 C ATOM 72 C SER A 6 -21.918 1.815 -3.455 1.00 0.00 C ATOM 73 O SER A 6 -21.737 1.507 -2.269 1.00 0.00 O ATOM 74 CB SER A 6 -23.523 3.599 -2.654 1.00 0.00 C ATOM 75 OG SER A 6 -24.852 3.070 -2.592 1.00 0.00 O ATOM 0 H SER A 6 -24.166 1.935 -4.867 1.00 0.00 H new ATOM 0 HA SER A 6 -21.994 3.808 -4.147 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.002 3.368 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.573 4.685 -2.730 1.00 0.00 H new ATOM 0 HG SER A 6 -25.321 3.453 -1.821 1.00 0.00 H new ATOM 81 N ALA A 7 -21.454 1.078 -4.447 1.00 0.00 N ATOM 82 CA ALA A 7 -20.634 -0.110 -4.207 1.00 0.00 C ATOM 83 C ALA A 7 -19.165 0.229 -4.082 1.00 0.00 C ATOM 84 O ALA A 7 -18.379 -0.497 -3.459 1.00 0.00 O ATOM 85 CB ALA A 7 -20.916 -1.103 -5.348 1.00 0.00 C ATOM 0 H ALA A 7 -21.628 1.277 -5.432 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.898 -0.563 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.320 -2.004 -5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.974 -1.364 -5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -20.654 -0.645 -6.302 1.00 0.00 H new ATOM 91 N LEU A 8 -18.770 1.336 -4.682 1.00 0.00 N ATOM 92 CA LEU A 8 -17.424 1.873 -4.511 1.00 0.00 C ATOM 93 C LEU A 8 -17.276 2.527 -3.157 1.00 0.00 C ATOM 94 O LEU A 8 -16.188 2.584 -2.568 1.00 0.00 O ATOM 95 CB LEU A 8 -17.082 2.873 -5.652 1.00 0.00 C ATOM 96 CG LEU A 8 -15.638 3.441 -5.718 1.00 0.00 C ATOM 97 CD1 LEU A 8 -15.480 4.601 -4.726 1.00 0.00 C ATOM 98 CD2 LEU A 8 -14.567 2.373 -5.441 1.00 0.00 C ATOM 0 H LEU A 8 -19.365 1.889 -5.299 1.00 0.00 H new ATOM 0 HA LEU A 8 -16.717 1.045 -4.564 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -17.290 2.380 -6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -17.769 3.716 -5.574 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.485 3.798 -6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.464 4.991 -4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.187 5.392 -4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.677 4.245 -3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -13.577 2.826 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -14.717 1.957 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.647 1.577 -6.182 1.00 0.00 H new ATOM 110 N ASP A 9 -18.374 3.058 -2.650 1.00 0.00 N ATOM 111 CA ASP A 9 -18.425 3.585 -1.289 1.00 0.00 C ATOM 112 C ASP A 9 -17.904 2.577 -0.292 1.00 0.00 C ATOM 113 O ASP A 9 -17.267 2.920 0.712 1.00 0.00 O ATOM 114 CB ASP A 9 -19.868 4.042 -0.946 1.00 0.00 C ATOM 115 CG ASP A 9 -20.114 4.543 0.485 1.00 0.00 C ATOM 116 OD1 ASP A 9 -20.475 3.542 1.343 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.016 5.719 0.805 1.00 0.00 O ATOM 0 H ASP A 9 -19.252 3.138 -3.162 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.772 4.456 -1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.146 4.838 -1.637 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.543 3.207 -1.134 1.00 0.00 H new ATOM 122 N LYS A 10 -18.191 1.313 -0.541 1.00 0.00 N ATOM 123 CA LYS A 10 -17.770 0.235 0.349 1.00 0.00 C ATOM 124 C LYS A 10 -16.266 0.091 0.351 1.00 0.00 C ATOM 125 O LYS A 10 -15.633 -0.156 1.386 1.00 0.00 O ATOM 126 CB LYS A 10 -18.454 -1.090 -0.088 1.00 0.00 C ATOM 127 CG LYS A 10 -18.634 -2.106 1.068 1.00 0.00 C ATOM 128 CD LYS A 10 -18.504 -3.575 0.658 1.00 0.00 C ATOM 129 CE LYS A 10 -19.454 -4.426 1.513 1.00 0.00 C ATOM 130 NZ LYS A 10 -18.740 -5.622 1.994 1.00 0.00 N ATOM 0 H LYS A 10 -18.718 1.001 -1.357 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.076 0.475 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -19.431 -0.861 -0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.861 -1.552 -0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.894 -1.892 1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.616 -1.954 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -18.744 -3.692 -0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.476 -3.912 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.821 -3.843 2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -20.324 -4.720 0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.382 -6.200 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.411 -6.180 1.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.923 -5.331 2.568 1.00 0.00 H new ATOM 144 N LEU A 11 -15.669 0.217 -0.819 1.00 0.00 N ATOM 145 CA LEU A 11 -14.246 -0.064 -1.005 1.00 0.00 C ATOM 146 C LEU A 11 -13.354 1.045 -0.502 1.00 0.00 C ATOM 147 O LEU A 11 -12.143 0.825 -0.281 1.00 0.00 O ATOM 148 CB LEU A 11 -13.957 -0.367 -2.505 1.00 0.00 C ATOM 149 CG LEU A 11 -13.978 -1.860 -2.934 1.00 0.00 C ATOM 150 CD1 LEU A 11 -13.214 -2.708 -1.900 1.00 0.00 C ATOM 151 CD2 LEU A 11 -15.410 -2.398 -3.119 1.00 0.00 C ATOM 0 H LEU A 11 -16.149 0.515 -1.668 1.00 0.00 H new ATOM 0 HA LEU A 11 -14.010 -0.941 -0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.690 0.170 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.978 0.044 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.486 -1.932 -3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.231 -3.755 -2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.181 -2.364 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.688 -2.606 -0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -15.369 -3.445 -3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -15.956 -2.310 -2.180 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -15.919 -1.820 -3.890 1.00 0.00 H new ATOM 163 N LYS A 12 -13.892 2.238 -0.343 1.00 0.00 N ATOM 164 CA LYS A 12 -13.135 3.312 0.325 1.00 0.00 C ATOM 165 C LYS A 12 -12.604 2.782 1.637 1.00 0.00 C ATOM 166 O LYS A 12 -13.255 1.905 2.258 1.00 0.00 O ATOM 167 CB LYS A 12 -14.027 4.560 0.550 1.00 0.00 C ATOM 168 CG LYS A 12 -13.225 5.881 0.670 1.00 0.00 C ATOM 169 CD LYS A 12 -13.277 6.780 -0.569 1.00 0.00 C ATOM 170 CE LYS A 12 -12.560 8.102 -0.266 1.00 0.00 C ATOM 171 NZ LYS A 12 -13.517 9.217 -0.384 1.00 0.00 N ATOM 0 H LYS A 12 -14.828 2.498 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.303 3.622 -0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.732 4.646 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.615 4.418 1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.603 6.442 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.184 5.639 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.803 6.281 -1.415 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.312 6.971 -0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.136 8.077 0.738 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.731 8.245 -0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.032 10.114 -0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.901 9.244 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.294 9.081 0.294 1.00 0.00 H new ATOM 185 N GLU A 13 -11.501 3.285 2.148 1.00 0.00 N ATOM 186 CA GLU A 13 -10.776 2.678 3.261 1.00 0.00 C ATOM 187 C GLU A 13 -10.051 1.429 2.810 1.00 0.00 C ATOM 188 O GLU A 13 -8.816 1.426 2.649 1.00 0.00 O ATOM 189 CB GLU A 13 -11.761 2.374 4.427 1.00 0.00 C ATOM 190 CG GLU A 13 -12.146 3.564 5.367 1.00 0.00 C ATOM 191 CD GLU A 13 -13.564 3.607 5.941 1.00 0.00 C ATOM 192 OE1 GLU A 13 -14.540 3.466 5.002 1.00 0.00 O ATOM 193 OE2 GLU A 13 -13.795 3.753 7.134 1.00 0.00 O ATOM 0 H GLU A 13 -11.069 4.142 1.801 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.023 3.379 3.621 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.679 1.972 3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.325 1.586 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.448 3.565 6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.983 4.490 4.815 1.00 0.00 H new ATOM 200 N PHE A 14 -10.765 0.336 2.627 1.00 0.00 N ATOM 201 CA PHE A 14 -10.200 -0.934 2.172 1.00 0.00 C ATOM 202 C PHE A 14 -9.263 -0.848 0.983 1.00 0.00 C ATOM 203 O PHE A 14 -8.547 -1.846 0.705 1.00 0.00 O ATOM 204 CB PHE A 14 -11.349 -1.931 1.799 1.00 0.00 C ATOM 205 CG PHE A 14 -10.900 -3.316 1.306 1.00 0.00 C ATOM 206 CD1 PHE A 14 -10.413 -4.267 2.210 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.917 -3.612 -0.061 1.00 0.00 C ATOM 208 CE1 PHE A 14 -9.911 -5.480 1.745 1.00 0.00 C ATOM 209 CE2 PHE A 14 -10.417 -4.825 -0.523 1.00 0.00 C ATOM 210 CZ PHE A 14 -9.920 -5.762 0.380 1.00 0.00 C ATOM 0 H PHE A 14 -11.771 0.297 2.791 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.603 -1.277 3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.985 -2.066 2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.965 -1.473 1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.427 -4.060 3.270 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.320 -2.895 -0.761 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.514 -6.203 2.443 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.414 -5.040 -1.581 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.541 -6.708 0.022 1.00 0.00 H new ATOM 220 N GLY A 15 -9.178 0.255 0.272 1.00 0.00 N ATOM 221 CA GLY A 15 -8.177 0.436 -0.779 1.00 0.00 C ATOM 222 C GLY A 15 -6.966 1.170 -0.252 1.00 0.00 C ATOM 223 O GLY A 15 -5.813 0.811 -0.527 1.00 0.00 O ATOM 0 H GLY A 15 -9.796 1.056 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.876 -0.536 -1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.612 0.993 -1.609 1.00 0.00 H new ATOM 227 N ASN A 16 -7.208 2.220 0.511 1.00 0.00 N ATOM 228 CA ASN A 16 -6.136 3.026 1.090 1.00 0.00 C ATOM 229 C ASN A 16 -5.132 2.170 1.827 1.00 0.00 C ATOM 230 O ASN A 16 -3.935 2.490 1.897 1.00 0.00 O ATOM 231 CB ASN A 16 -6.750 4.092 2.046 1.00 0.00 C ATOM 232 CG ASN A 16 -5.779 4.868 2.942 1.00 0.00 C ATOM 233 OD1 ASN A 16 -4.688 5.250 2.546 1.00 0.00 O ATOM 234 ND2 ASN A 16 -6.132 5.130 4.171 1.00 0.00 N ATOM 0 H ASN A 16 -8.146 2.541 0.749 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.603 3.525 0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.301 4.812 1.441 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.477 3.593 2.687 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.501 5.646 4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.039 4.819 4.518 1.00 0.00 H new ATOM 241 N THR A 17 -5.597 1.084 2.415 1.00 0.00 N ATOM 242 CA THR A 17 -4.761 0.253 3.277 1.00 0.00 C ATOM 243 C THR A 17 -3.595 -0.327 2.510 1.00 0.00 C ATOM 244 O THR A 17 -2.469 -0.432 3.017 1.00 0.00 O ATOM 245 CB THR A 17 -5.608 -0.888 3.936 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.582 -0.341 4.815 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.832 -1.903 4.804 1.00 0.00 C ATOM 0 H THR A 17 -6.556 0.751 2.314 1.00 0.00 H new ATOM 0 HA THR A 17 -4.362 0.888 4.068 1.00 0.00 H new ATOM 0 HB THR A 17 -6.016 -1.408 3.070 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.104 -1.066 5.217 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.524 -2.643 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.080 -2.403 4.194 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.344 -1.380 5.626 1.00 0.00 H new ATOM 255 N LEU A 18 -3.847 -0.738 1.281 1.00 0.00 N ATOM 256 CA LEU A 18 -2.802 -1.278 0.415 1.00 0.00 C ATOM 257 C LEU A 18 -1.780 -0.223 0.064 1.00 0.00 C ATOM 258 O LEU A 18 -0.589 -0.509 -0.128 1.00 0.00 O ATOM 259 CB LEU A 18 -3.426 -1.895 -0.870 1.00 0.00 C ATOM 260 CG LEU A 18 -4.791 -2.624 -0.741 1.00 0.00 C ATOM 261 CD1 LEU A 18 -5.178 -3.260 -2.084 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.790 -3.697 0.359 1.00 0.00 C ATOM 0 H LEU A 18 -4.772 -0.710 0.853 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.286 -2.067 0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.543 -1.095 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.707 -2.603 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.526 -1.871 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.137 -3.769 -1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.258 -2.483 -2.845 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.415 -3.980 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.769 -4.173 0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.032 -4.447 0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.568 -3.233 1.320 1.00 0.00 H new ATOM 274 N GLU A 19 -2.215 1.021 -0.004 1.00 0.00 N ATOM 275 CA GLU A 19 -1.334 2.140 -0.338 1.00 0.00 C ATOM 276 C GLU A 19 -0.787 2.822 0.894 1.00 0.00 C ATOM 277 O GLU A 19 -0.505 4.032 0.891 1.00 0.00 O ATOM 278 CB GLU A 19 -2.143 3.142 -1.213 1.00 0.00 C ATOM 279 CG GLU A 19 -1.333 4.141 -2.103 1.00 0.00 C ATOM 280 CD GLU A 19 -1.999 5.462 -2.500 1.00 0.00 C ATOM 281 OE1 GLU A 19 -2.781 5.996 -1.522 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.841 5.985 -3.595 1.00 0.00 O ATOM 0 H GLU A 19 -3.183 1.291 0.169 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.470 1.765 -0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.798 2.565 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.784 3.725 -0.552 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.408 4.379 -1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.055 3.620 -3.019 1.00 0.00 H new ATOM 289 N ASP A 20 -0.630 2.076 1.971 1.00 0.00 N ATOM 290 CA ASP A 20 -0.048 2.606 3.202 1.00 0.00 C ATOM 291 C ASP A 20 0.976 1.660 3.787 1.00 0.00 C ATOM 292 O ASP A 20 2.012 2.079 4.326 1.00 0.00 O ATOM 293 CB ASP A 20 -1.169 2.940 4.221 1.00 0.00 C ATOM 294 CG ASP A 20 -0.780 3.838 5.404 1.00 0.00 C ATOM 295 OD1 ASP A 20 0.153 4.780 5.071 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.252 3.707 6.524 1.00 0.00 O ATOM 0 H ASP A 20 -0.898 1.093 2.024 1.00 0.00 H new ATOM 0 HA ASP A 20 0.481 3.528 2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.986 3.421 3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.558 2.003 4.619 1.00 0.00 H new ATOM 301 N LYS A 21 0.699 0.371 3.721 1.00 0.00 N ATOM 302 CA LYS A 21 1.655 -0.647 4.147 1.00 0.00 C ATOM 303 C LYS A 21 2.678 -0.928 3.070 1.00 0.00 C ATOM 304 O LYS A 21 3.796 -1.386 3.344 1.00 0.00 O ATOM 305 CB LYS A 21 0.899 -1.947 4.537 1.00 0.00 C ATOM 306 CG LYS A 21 -0.566 -1.714 4.983 1.00 0.00 C ATOM 307 CD LYS A 21 -1.581 -2.699 4.394 1.00 0.00 C ATOM 308 CE LYS A 21 -0.854 -3.681 3.466 1.00 0.00 C ATOM 309 NZ LYS A 21 -1.388 -5.038 3.674 1.00 0.00 N ATOM 0 H LYS A 21 -0.185 -0.002 3.375 1.00 0.00 H new ATOM 0 HA LYS A 21 2.192 -0.271 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.905 -2.628 3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.440 -2.441 5.344 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.614 -1.772 6.070 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.859 -0.702 4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.085 -3.242 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.350 -2.160 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.986 -3.382 2.426 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.217 -3.665 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.896 -5.705 3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.240 -5.321 4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.406 -5.047 3.460 1.00 0.00 H new ATOM 323 N ALA A 22 2.309 -0.691 1.825 1.00 0.00 N ATOM 324 CA ALA A 22 3.250 -0.774 0.712 1.00 0.00 C ATOM 325 C ALA A 22 4.020 0.517 0.554 1.00 0.00 C ATOM 326 O ALA A 22 5.185 0.539 0.138 1.00 0.00 O ATOM 327 CB ALA A 22 2.450 -1.147 -0.548 1.00 0.00 C ATOM 0 H ALA A 22 1.359 -0.438 1.553 1.00 0.00 H new ATOM 0 HA ALA A 22 4.002 -1.541 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.126 -1.217 -1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.957 -2.107 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.699 -0.381 -0.742 1.00 0.00 H new ATOM 333 N ARG A 23 3.368 1.623 0.862 1.00 0.00 N ATOM 334 CA ARG A 23 4.004 2.938 0.844 1.00 0.00 C ATOM 335 C ARG A 23 5.013 3.080 1.962 1.00 0.00 C ATOM 336 O ARG A 23 6.010 3.810 1.842 1.00 0.00 O ATOM 337 CB ARG A 23 2.895 4.024 0.931 1.00 0.00 C ATOM 338 CG ARG A 23 3.296 5.322 1.681 1.00 0.00 C ATOM 339 CD ARG A 23 3.360 5.124 3.201 1.00 0.00 C ATOM 340 NE ARG A 23 2.731 6.301 3.851 1.00 0.00 N ATOM 341 CZ ARG A 23 2.913 6.676 5.110 1.00 0.00 C ATOM 342 NH1 ARG A 23 3.675 6.052 5.958 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.292 7.728 5.512 1.00 0.00 N ATOM 0 H ARG A 23 2.385 1.641 1.132 1.00 0.00 H new ATOM 0 HA ARG A 23 4.559 3.062 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.588 4.289 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.025 3.592 1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.267 5.661 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.578 6.108 1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.840 4.209 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.395 5.018 3.527 1.00 0.00 H new ATOM 0 HE ARG A 23 2.105 6.870 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.181 5.215 5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.767 6.399 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.687 8.240 4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.404 8.051 6.473 1.00 0.00 H new ATOM 357 N GLU A 24 4.797 2.372 3.056 1.00 0.00 N ATOM 358 CA GLU A 24 5.694 2.430 4.204 1.00 0.00 C ATOM 359 C GLU A 24 6.883 1.499 4.041 1.00 0.00 C ATOM 360 O GLU A 24 8.034 1.858 4.323 1.00 0.00 O ATOM 361 CB GLU A 24 4.902 2.114 5.514 1.00 0.00 C ATOM 362 CG GLU A 24 5.838 2.091 6.780 1.00 0.00 C ATOM 363 CD GLU A 24 5.223 1.977 8.172 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.001 2.574 8.285 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.774 1.405 9.104 1.00 0.00 O ATOM 0 H GLU A 24 4.002 1.744 3.177 1.00 0.00 H new ATOM 0 HA GLU A 24 6.095 3.441 4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.121 2.861 5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.405 1.149 5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.529 1.256 6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.434 3.003 6.761 1.00 0.00 H new ATOM 372 N LEU A 25 6.618 0.277 3.622 1.00 0.00 N ATOM 373 CA LEU A 25 7.668 -0.674 3.270 1.00 0.00 C ATOM 374 C LEU A 25 8.538 -0.171 2.139 1.00 0.00 C ATOM 375 O LEU A 25 9.665 -0.649 1.937 1.00 0.00 O ATOM 376 CB LEU A 25 7.052 -2.057 2.907 1.00 0.00 C ATOM 377 CG LEU A 25 7.503 -2.744 1.589 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.212 -4.250 1.655 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.832 -2.139 0.345 1.00 0.00 C ATOM 0 H LEU A 25 5.672 -0.089 3.514 1.00 0.00 H new ATOM 0 HA LEU A 25 8.307 -0.787 4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.266 -2.741 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.969 -1.938 2.865 1.00 0.00 H new ATOM 0 HG LEU A 25 8.575 -2.574 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.532 -4.723 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.755 -4.689 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.142 -4.408 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.184 -2.657 -0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.751 -2.249 0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.085 -1.081 0.273 1.00 0.00 H new ATOM 391 N ILE A 26 8.030 0.765 1.361 1.00 0.00 N ATOM 392 CA ILE A 26 8.825 1.445 0.341 1.00 0.00 C ATOM 393 C ILE A 26 9.848 2.362 0.969 1.00 0.00 C ATOM 394 O ILE A 26 10.953 2.562 0.445 1.00 0.00 O ATOM 395 CB ILE A 26 7.901 2.211 -0.691 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.555 1.400 -1.982 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.492 3.587 -1.128 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.156 1.652 -2.580 1.00 0.00 C ATOM 0 H ILE A 26 7.061 1.079 1.413 1.00 0.00 H new ATOM 0 HA ILE A 26 9.372 0.686 -0.219 1.00 0.00 H new ATOM 0 HB ILE A 26 6.980 2.361 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.301 1.629 -2.743 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.646 0.338 -1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.815 4.066 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.613 4.225 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.462 3.433 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.025 1.038 -3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.394 1.392 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.059 2.704 -2.847 1.00 0.00 H new ATOM 410 N SER A 27 9.486 2.967 2.085 1.00 0.00 N ATOM 411 CA SER A 27 10.435 3.729 2.892 1.00 0.00 C ATOM 412 C SER A 27 11.516 2.825 3.442 1.00 0.00 C ATOM 413 O SER A 27 12.667 3.228 3.654 1.00 0.00 O ATOM 414 CB SER A 27 9.707 4.503 4.018 1.00 0.00 C ATOM 415 OG SER A 27 10.584 4.902 5.077 1.00 0.00 O ATOM 0 H SER A 27 8.537 2.948 2.459 1.00 0.00 H new ATOM 0 HA SER A 27 10.918 4.467 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.231 5.387 3.595 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.913 3.878 4.427 1.00 0.00 H new ATOM 0 HG SER A 27 10.074 5.387 5.759 1.00 0.00 H new ATOM 421 N ARG A 28 11.166 1.571 3.657 1.00 0.00 N ATOM 422 CA ARG A 28 12.128 0.535 4.034 1.00 0.00 C ATOM 423 C ARG A 28 12.952 0.075 2.855 1.00 0.00 C ATOM 424 O ARG A 28 14.093 -0.394 3.007 1.00 0.00 O ATOM 425 CB ARG A 28 11.348 -0.651 4.669 1.00 0.00 C ATOM 426 CG ARG A 28 12.103 -2.007 4.679 1.00 0.00 C ATOM 427 CD ARG A 28 11.362 -3.095 3.888 1.00 0.00 C ATOM 428 NE ARG A 28 11.598 -4.402 4.552 1.00 0.00 N ATOM 429 CZ ARG A 28 10.942 -4.857 5.611 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.995 -4.209 6.222 1.00 0.00 N ATOM 431 NH2 ARG A 28 11.269 -6.018 6.058 1.00 0.00 N ATOM 0 H ARG A 28 10.206 1.234 3.577 1.00 0.00 H new ATOM 0 HA ARG A 28 12.832 0.947 4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.091 -0.388 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.410 -0.779 4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.098 -1.869 4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.237 -2.338 5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.295 -2.876 3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.718 -3.123 2.858 1.00 0.00 H new ATOM 0 HE ARG A 28 12.326 -5.000 4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.713 -3.286 5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.534 -4.623 7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.008 -6.551 5.600 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.789 -6.405 6.871 1.00 0.00 H new ATOM 445 N ILE A 29 12.396 0.171 1.663 1.00 0.00 N ATOM 446 CA ILE A 29 13.064 -0.309 0.454 1.00 0.00 C ATOM 447 C ILE A 29 14.281 0.542 0.162 1.00 0.00 C ATOM 448 O ILE A 29 15.319 0.076 -0.323 1.00 0.00 O ATOM 449 CB ILE A 29 12.076 -0.370 -0.780 1.00 0.00 C ATOM 450 CG1 ILE A 29 11.277 -1.707 -0.911 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.789 -0.098 -2.141 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.740 -1.577 -0.942 1.00 0.00 C ATOM 0 H ILE A 29 11.476 0.579 1.498 1.00 0.00 H new ATOM 0 HA ILE A 29 13.397 -1.332 0.630 1.00 0.00 H new ATOM 0 HB ILE A 29 11.367 0.429 -0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.597 -2.211 -1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.550 -2.353 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.061 -0.153 -2.950 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.239 0.895 -2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.566 -0.846 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.293 -2.567 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.396 -1.109 -0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.444 -0.964 -1.793 1.00 0.00 H new ATOM 464 N LYS A 30 14.169 1.821 0.485 1.00 0.00 N ATOM 465 CA LYS A 30 15.302 2.739 0.429 1.00 0.00 C ATOM 466 C LYS A 30 16.348 2.362 1.454 1.00 0.00 C ATOM 467 O LYS A 30 17.552 2.594 1.283 1.00 0.00 O ATOM 468 CB LYS A 30 14.805 4.193 0.657 1.00 0.00 C ATOM 469 CG LYS A 30 14.315 4.893 -0.634 1.00 0.00 C ATOM 470 CD LYS A 30 12.845 4.644 -0.982 1.00 0.00 C ATOM 471 CE LYS A 30 12.470 5.478 -2.215 1.00 0.00 C ATOM 472 NZ LYS A 30 13.173 4.946 -3.396 1.00 0.00 N ATOM 0 H LYS A 30 13.297 2.252 0.792 1.00 0.00 H new ATOM 0 HA LYS A 30 15.764 2.673 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.992 4.180 1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.613 4.780 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.472 5.967 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.933 4.560 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.680 3.585 -1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.209 4.913 -0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.392 5.447 -2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.739 6.522 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.719 5.303 -4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.167 5.252 -3.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.130 3.907 -3.387 1.00 0.00 H new ATOM 486 N GLN A 31 15.896 1.798 2.558 1.00 0.00 N ATOM 487 CA GLN A 31 16.782 1.239 3.575 1.00 0.00 C ATOM 488 C GLN A 31 17.103 -0.210 3.297 1.00 0.00 C ATOM 489 O GLN A 31 16.976 -1.082 4.173 1.00 0.00 O ATOM 490 CB GLN A 31 16.101 1.396 4.955 1.00 0.00 C ATOM 491 CG GLN A 31 17.031 1.796 6.148 1.00 0.00 C ATOM 492 CD GLN A 31 16.737 1.233 7.544 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.229 0.179 7.916 1.00 0.00 O ATOM 494 NE2 GLN A 31 15.928 1.872 8.350 1.00 0.00 N ATOM 0 H GLN A 31 14.904 1.712 2.780 1.00 0.00 H new ATOM 0 HA GLN A 31 17.729 1.778 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.317 2.148 4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.612 0.454 5.204 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.048 1.505 5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.020 2.883 6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.507 2.754 8.057 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.718 1.488 9.271 1.00 0.00 H new ATOM 503 N SER A 32 17.548 -0.499 2.089 1.00 0.00 N ATOM 504 CA SER A 32 17.929 -1.858 1.712 1.00 0.00 C ATOM 505 C SER A 32 18.597 -1.892 0.358 1.00 0.00 C ATOM 506 O SER A 32 18.365 -2.801 -0.457 1.00 0.00 O ATOM 507 CB SER A 32 16.702 -2.804 1.759 1.00 0.00 C ATOM 508 OG SER A 32 17.064 -4.188 1.700 1.00 0.00 O ATOM 0 H SER A 32 17.657 0.189 1.344 1.00 0.00 H new ATOM 0 HA SER A 32 18.659 -2.214 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.141 -2.619 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.038 -2.571 0.927 1.00 0.00 H new ATOM 0 HG SER A 32 17.653 -4.340 0.932 1.00 0.00 H new ATOM 514 N GLU A 33 19.457 -0.928 0.094 1.00 0.00 N ATOM 515 CA GLU A 33 20.056 -0.769 -1.233 1.00 0.00 C ATOM 516 C GLU A 33 21.563 -0.625 -1.187 1.00 0.00 C ATOM 517 O GLU A 33 22.196 -0.114 -2.121 1.00 0.00 O ATOM 518 CB GLU A 33 19.398 0.472 -1.900 1.00 0.00 C ATOM 519 CG GLU A 33 18.473 0.209 -3.134 1.00 0.00 C ATOM 520 CD GLU A 33 18.749 0.967 -4.434 1.00 0.00 C ATOM 521 OE1 GLU A 33 18.192 2.209 -4.475 1.00 0.00 O ATOM 522 OE2 GLU A 33 19.408 0.497 -5.353 1.00 0.00 O ATOM 0 H GLU A 33 19.763 -0.236 0.778 1.00 0.00 H new ATOM 0 HA GLU A 33 19.869 -1.671 -1.816 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.812 0.993 -1.143 1.00 0.00 H new ATOM 0 HB3 GLU A 33 20.192 1.151 -2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 33 18.515 -0.857 -3.358 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.449 0.431 -2.833 1.00 0.00 H new ATOM 529 N LEU A 34 22.162 -1.063 -0.101 1.00 0.00 N ATOM 530 CA LEU A 34 23.611 -1.172 0.024 1.00 0.00 C ATOM 531 C LEU A 34 24.162 -2.393 -0.689 1.00 0.00 C ATOM 532 O LEU A 34 24.657 -2.349 -1.821 1.00 0.00 O ATOM 533 CB LEU A 34 24.019 -1.236 1.522 1.00 0.00 C ATOM 534 CG LEU A 34 22.880 -1.554 2.549 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.017 -0.303 2.763 1.00 0.00 C ATOM 536 CD2 LEU A 34 21.937 -2.758 2.244 1.00 0.00 C ATOM 0 H LEU A 34 21.656 -1.359 0.734 1.00 0.00 H new ATOM 0 HA LEU A 34 24.034 -0.284 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 34 24.796 -1.993 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 34 24.465 -0.279 1.794 1.00 0.00 H new ATOM 0 HG LEU A 34 23.430 -1.862 3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.225 -0.525 3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.638 0.506 3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 34 21.575 0.001 1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.201 -2.855 3.042 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.425 -2.589 1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 34 22.525 -3.674 2.180 1.00 0.00 H new ATOM 548 N SER A 35 24.113 -3.514 0.007 1.00 0.00 N ATOM 549 CA SER A 35 24.780 -4.758 -0.371 1.00 0.00 C ATOM 550 C SER A 35 26.230 -4.712 0.080 1.00 0.00 C ATOM 551 O SER A 35 27.134 -5.325 -0.499 1.00 0.00 O ATOM 552 CB SER A 35 24.625 -5.064 -1.880 1.00 0.00 C ATOM 553 OG SER A 35 23.355 -4.657 -2.404 1.00 0.00 O ATOM 0 H SER A 35 23.592 -3.592 0.881 1.00 0.00 H new ATOM 0 HA SER A 35 24.296 -5.590 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 35 25.418 -4.559 -2.431 1.00 0.00 H new ATOM 0 HB3 SER A 35 24.754 -6.134 -2.044 1.00 0.00 H new ATOM 0 HG SER A 35 23.311 -4.872 -3.359 1.00 0.00 H new ATOM 559 N ALA A 36 26.464 -3.988 1.165 1.00 0.00 N ATOM 560 CA ALA A 36 27.803 -3.784 1.711 1.00 0.00 C ATOM 561 C ALA A 36 28.768 -3.362 0.629 1.00 0.00 C ATOM 562 O ALA A 36 29.723 -4.072 0.287 1.00 0.00 O ATOM 563 CB ALA A 36 28.224 -5.085 2.414 1.00 0.00 C ATOM 0 H ALA A 36 25.728 -3.522 1.696 1.00 0.00 H new ATOM 0 HA ALA A 36 27.808 -2.972 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 36 29.223 -4.965 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 36 27.519 -5.311 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 36 28.229 -5.903 1.693 1.00 0.00 H new ATOM 569 N LYS A 37 28.533 -2.187 0.071 1.00 0.00 N ATOM 570 CA LYS A 37 29.453 -1.596 -0.896 1.00 0.00 C ATOM 571 C LYS A 37 29.577 -2.451 -2.135 1.00 0.00 C ATOM 572 O LYS A 37 30.643 -2.531 -2.766 1.00 0.00 O ATOM 573 CB LYS A 37 30.840 -1.394 -0.224 1.00 0.00 C ATOM 574 CG LYS A 37 30.781 -1.372 1.324 1.00 0.00 C ATOM 575 CD LYS A 37 31.555 -0.226 1.981 1.00 0.00 C ATOM 576 CE LYS A 37 31.043 1.111 1.429 1.00 0.00 C ATOM 577 NZ LYS A 37 31.544 2.212 2.271 1.00 0.00 N ATOM 0 H LYS A 37 27.710 -1.618 0.270 1.00 0.00 H new ATOM 0 HA LYS A 37 29.058 -0.630 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 37 31.509 -2.194 -0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 37 31.272 -0.457 -0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 37 29.737 -1.311 1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.170 -2.318 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.428 -0.259 3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.622 -0.331 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.377 1.244 0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 37 29.953 1.117 1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.198 3.119 1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 31.204 2.086 3.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 32.584 2.209 2.264 1.00 0.00 H new ATOM 591 N MET A 38 28.505 -3.129 -2.496 1.00 0.00 N ATOM 592 CA MET A 38 28.445 -3.864 -3.758 1.00 0.00 C ATOM 593 C MET A 38 27.989 -2.962 -4.881 1.00 0.00 C ATOM 594 O MET A 38 28.370 -3.136 -6.080 1.00 0.00 O ATOM 595 CB MET A 38 27.509 -5.095 -3.592 1.00 0.00 C ATOM 596 CG MET A 38 26.633 -5.468 -4.807 1.00 0.00 C ATOM 597 SD MET A 38 26.710 -7.244 -5.093 1.00 0.00 S ATOM 598 CE MET A 38 25.734 -7.314 -6.600 1.00 0.00 C ATOM 599 OXT MET A 38 27.204 -2.019 -4.554 1.00 0.00 O ATOM 0 H MET A 38 27.656 -3.190 -1.934 1.00 0.00 H new ATOM 0 HA MET A 38 29.441 -4.220 -4.020 1.00 0.00 H new ATOM 0 HB2 MET A 38 28.124 -5.958 -3.338 1.00 0.00 H new ATOM 0 HB3 MET A 38 26.852 -4.911 -2.742 1.00 0.00 H new ATOM 0 HG2 MET A 38 25.601 -5.163 -4.630 1.00 0.00 H new ATOM 0 HG3 MET A 38 26.976 -4.933 -5.692 1.00 0.00 H new ATOM 0 HE1 MET A 38 25.665 -8.347 -6.941 1.00 0.00 H new ATOM 0 HE2 MET A 38 24.733 -6.929 -6.404 1.00 0.00 H new ATOM 0 HE3 MET A 38 26.211 -6.709 -7.371 1.00 0.00 H new TER 609 MET A 38