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+ 138:sc= 0.439 (180deg=0.00933) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.159 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= -0.035 X(o=-0.035,f=-0.5) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -55:sc= -0.0656 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 -18.833 -12.430 -6.821 1.00 0.00 N ATOM 2 CA THR A 1 -18.642 -11.091 -6.271 1.00 0.00 C ATOM 3 C THR A 1 -19.967 -10.387 -6.091 1.00 0.00 C ATOM 4 O THR A 1 -20.956 -10.713 -6.718 1.00 0.00 O ATOM 5 CB THR A 1 -17.691 -10.250 -7.188 1.00 0.00 C ATOM 6 OG1 THR A 1 -16.892 -11.106 -7.995 1.00 0.00 O ATOM 7 CG2 THR A 1 -16.673 -9.339 -6.468 1.00 0.00 C ATOM 0 H1 THR A 1 -18.111 -12.613 -7.547 1.00 0.00 H new ATOM 0 H2 THR A 1 -18.745 -13.134 -6.060 1.00 0.00 H new ATOM 0 H3 THR A 1 -19.779 -12.498 -7.248 1.00 0.00 H new ATOM 0 HA THR A 1 -18.176 -11.191 -5.291 1.00 0.00 H new ATOM 0 HB THR A 1 -18.391 -9.624 -7.741 1.00 0.00 H new ATOM 0 HG1 THR A 1 -16.305 -10.565 -8.563 1.00 0.00 H new ATOM 0 HG21 THR A 1 -16.072 -8.809 -7.207 1.00 0.00 H new ATOM 0 HG22 THR A 1 -17.205 -8.618 -5.848 1.00 0.00 H new ATOM 0 HG23 THR A 1 -16.022 -9.947 -5.840 1.00 0.00 H new ATOM 17 N PRO A 2 -19.986 -9.402 -5.213 1.00 0.00 N ATOM 18 CA PRO A 2 -21.159 -8.466 -4.923 1.00 0.00 C ATOM 19 C PRO A 2 -21.700 -7.735 -6.133 1.00 0.00 C ATOM 20 O PRO A 2 -21.548 -8.171 -7.281 1.00 0.00 O ATOM 21 CB PRO A 2 -20.653 -7.426 -3.929 1.00 0.00 C ATOM 22 CG PRO A 2 -19.541 -8.196 -3.199 1.00 0.00 C ATOM 23 CD PRO A 2 -18.873 -8.999 -4.320 1.00 0.00 C ATOM 0 HA PRO A 2 -21.980 -9.078 -4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.272 -6.535 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -21.437 -7.098 -3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.837 -7.521 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -19.945 -8.847 -2.424 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.137 -8.397 -4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -18.348 -9.869 -3.925 1.00 0.00 H new ATOM 31 N ASP A 3 -22.366 -6.621 -5.892 1.00 0.00 N ATOM 32 CA ASP A 3 -22.802 -5.725 -6.959 1.00 0.00 C ATOM 33 C ASP A 3 -21.702 -5.500 -7.972 1.00 0.00 C ATOM 34 O ASP A 3 -21.949 -5.371 -9.180 1.00 0.00 O ATOM 35 CB ASP A 3 -23.314 -4.389 -6.360 1.00 0.00 C ATOM 36 CG ASP A 3 -24.241 -3.545 -7.247 1.00 0.00 C ATOM 37 OD1 ASP A 3 -25.014 -4.305 -8.080 1.00 0.00 O ATOM 38 OD2 ASP A 3 -24.281 -2.324 -7.199 1.00 0.00 O ATOM 0 H ASP A 3 -22.622 -6.308 -4.956 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.629 -6.196 -7.490 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -23.841 -4.612 -5.432 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -22.449 -3.781 -6.097 1.00 0.00 H new ATOM 43 N VAL A 4 -20.469 -5.477 -7.504 1.00 0.00 N ATOM 44 CA VAL A 4 -19.313 -5.224 -8.361 1.00 0.00 C ATOM 45 C VAL A 4 -19.530 -4.007 -9.230 1.00 0.00 C ATOM 46 O VAL A 4 -19.044 -3.923 -10.367 1.00 0.00 O ATOM 47 CB VAL A 4 -19.017 -6.502 -9.243 1.00 0.00 C ATOM 48 CG1 VAL A 4 -19.818 -6.626 -10.568 1.00 0.00 C ATOM 49 CG2 VAL A 4 -17.531 -6.654 -9.650 1.00 0.00 C ATOM 0 H VAL A 4 -20.234 -5.632 -6.523 1.00 0.00 H new ATOM 0 HA VAL A 4 -18.449 -5.020 -7.729 1.00 0.00 H new ATOM 0 HB VAL A 4 -19.335 -7.283 -8.552 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -19.528 -7.541 -11.084 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -20.885 -6.656 -10.347 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.604 -5.767 -11.204 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -17.409 -7.554 -10.253 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.222 -5.784 -10.230 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.915 -6.731 -8.754 1.00 0.00 H new ATOM 59 N SER A 5 -20.243 -3.031 -8.702 1.00 0.00 N ATOM 60 CA SER A 5 -20.429 -1.747 -9.374 1.00 0.00 C ATOM 61 C SER A 5 -20.358 -0.610 -8.381 1.00 0.00 C ATOM 62 O SER A 5 -19.760 0.444 -8.631 1.00 0.00 O ATOM 63 CB SER A 5 -21.756 -1.727 -10.172 1.00 0.00 C ATOM 64 OG SER A 5 -22.272 -0.405 -10.363 1.00 0.00 O ATOM 0 H SER A 5 -20.711 -3.099 -7.798 1.00 0.00 H new ATOM 0 HA SER A 5 -19.618 -1.612 -10.089 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.596 -2.193 -11.144 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.498 -2.329 -9.648 1.00 0.00 H new ATOM 0 HG SER A 5 -23.108 -0.451 -10.873 1.00 0.00 H new ATOM 70 N SER A 6 -20.979 -0.807 -7.232 1.00 0.00 N ATOM 71 CA SER A 6 -20.864 0.127 -6.116 1.00 0.00 C ATOM 72 C SER A 6 -20.110 -0.499 -4.966 1.00 0.00 C ATOM 73 O SER A 6 -20.377 -0.230 -3.787 1.00 0.00 O ATOM 74 CB SER A 6 -22.258 0.636 -5.674 1.00 0.00 C ATOM 75 OG SER A 6 -22.201 1.891 -4.987 1.00 0.00 O ATOM 0 H SER A 6 -21.575 -1.613 -7.042 1.00 0.00 H new ATOM 0 HA SER A 6 -20.292 0.992 -6.452 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.897 0.736 -6.551 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.721 -0.107 -5.025 1.00 0.00 H new ATOM 0 HG SER A 6 -23.107 2.166 -4.732 1.00 0.00 H new ATOM 81 N ALA A 7 -19.168 -1.366 -5.287 1.00 0.00 N ATOM 82 CA ALA A 7 -18.373 -2.059 -4.273 1.00 0.00 C ATOM 83 C ALA A 7 -17.156 -1.260 -3.862 1.00 0.00 C ATOM 84 O ALA A 7 -16.570 -1.467 -2.791 1.00 0.00 O ATOM 85 CB ALA A 7 -18.009 -3.442 -4.839 1.00 0.00 C ATOM 0 H ALA A 7 -18.929 -1.613 -6.247 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.951 -2.178 -3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.414 -3.989 -4.108 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.921 -3.999 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.434 -3.320 -5.757 1.00 0.00 H new ATOM 91 N LEU A 8 -16.739 -0.352 -4.723 1.00 0.00 N ATOM 92 CA LEU A 8 -15.680 0.599 -4.397 1.00 0.00 C ATOM 93 C LEU A 8 -16.161 1.617 -3.391 1.00 0.00 C ATOM 94 O LEU A 8 -15.391 2.154 -2.584 1.00 0.00 O ATOM 95 CB LEU A 8 -15.155 1.294 -5.685 1.00 0.00 C ATOM 96 CG LEU A 8 -13.717 1.880 -5.665 1.00 0.00 C ATOM 97 CD1 LEU A 8 -13.767 3.394 -5.417 1.00 0.00 C ATOM 98 CD2 LEU A 8 -12.817 1.212 -4.613 1.00 0.00 C ATOM 0 H LEU A 8 -17.118 -0.248 -5.664 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.854 0.049 -3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -15.210 0.572 -6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.842 2.104 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.279 1.675 -6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.753 3.794 -5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.337 3.874 -6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.246 3.590 -4.458 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.825 1.662 -4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.248 1.354 -3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.739 0.146 -4.825 1.00 0.00 H new ATOM 110 N ASP A 9 -17.449 1.905 -3.425 1.00 0.00 N ATOM 111 CA ASP A 9 -18.079 2.750 -2.413 1.00 0.00 C ATOM 112 C ASP A 9 -17.847 2.195 -1.028 1.00 0.00 C ATOM 113 O ASP A 9 -17.717 2.932 -0.041 1.00 0.00 O ATOM 114 CB ASP A 9 -19.590 2.924 -2.719 1.00 0.00 C ATOM 115 CG ASP A 9 -20.372 3.877 -1.804 1.00 0.00 C ATOM 116 OD1 ASP A 9 -20.138 3.997 -0.611 1.00 0.00 O ATOM 117 OD2 ASP A 9 -21.364 4.549 -2.462 1.00 0.00 O ATOM 0 H ASP A 9 -18.087 1.566 -4.145 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.618 3.737 -2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.691 3.278 -3.745 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.062 1.943 -2.672 1.00 0.00 H new ATOM 122 N LYS A 10 -17.783 0.880 -0.931 1.00 0.00 N ATOM 123 CA LYS A 10 -17.520 0.210 0.339 1.00 0.00 C ATOM 124 C LYS A 10 -16.070 0.354 0.736 1.00 0.00 C ATOM 125 O LYS A 10 -15.728 0.468 1.922 1.00 0.00 O ATOM 126 CB LYS A 10 -17.919 -1.287 0.231 1.00 0.00 C ATOM 127 CG LYS A 10 -19.435 -1.537 0.430 1.00 0.00 C ATOM 128 CD LYS A 10 -19.898 -2.965 0.125 1.00 0.00 C ATOM 129 CE LYS A 10 -21.211 -3.241 0.869 1.00 0.00 C ATOM 130 NZ LYS A 10 -21.817 -4.480 0.349 1.00 0.00 N ATOM 0 H LYS A 10 -17.910 0.246 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.121 0.681 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.622 -1.665 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.364 -1.858 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.696 -1.298 1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.989 -0.847 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.041 -3.092 -0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.135 -3.681 0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -21.023 -3.336 1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.898 -2.405 0.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -22.707 -4.669 0.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -22.010 -4.372 -0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -21.162 -5.275 0.495 1.00 0.00 H new ATOM 144 N LEU A 11 -15.189 0.348 -0.248 1.00 0.00 N ATOM 145 CA LEU A 11 -13.753 0.450 0.003 1.00 0.00 C ATOM 146 C LEU A 11 -13.262 1.869 -0.183 1.00 0.00 C ATOM 147 O LEU A 11 -12.167 2.130 -0.700 1.00 0.00 O ATOM 148 CB LEU A 11 -12.975 -0.549 -0.903 1.00 0.00 C ATOM 149 CG LEU A 11 -12.654 -1.964 -0.345 1.00 0.00 C ATOM 150 CD1 LEU A 11 -13.185 -2.117 1.089 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.223 -3.089 -1.225 1.00 0.00 C ATOM 0 H LEU A 11 -15.439 0.273 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.565 0.181 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.547 -0.677 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.031 -0.080 -1.179 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.568 -2.057 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.949 -3.115 1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.717 -1.371 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.266 -1.974 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.970 -4.055 -0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.307 -2.991 -1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.796 -3.019 -2.226 1.00 0.00 H new ATOM 163 N LYS A 12 -14.086 2.821 0.214 1.00 0.00 N ATOM 164 CA LYS A 12 -13.680 4.224 0.285 1.00 0.00 C ATOM 165 C LYS A 12 -13.104 4.526 1.651 1.00 0.00 C ATOM 166 O LYS A 12 -13.573 5.411 2.380 1.00 0.00 O ATOM 167 CB LYS A 12 -14.897 5.140 -0.018 1.00 0.00 C ATOM 168 CG LYS A 12 -14.535 6.645 -0.079 1.00 0.00 C ATOM 169 CD LYS A 12 -14.278 7.189 -1.487 1.00 0.00 C ATOM 170 CE LYS A 12 -12.791 7.544 -1.629 1.00 0.00 C ATOM 171 NZ LYS A 12 -12.610 8.439 -2.786 1.00 0.00 N ATOM 0 H LYS A 12 -15.051 2.651 0.496 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.909 4.417 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.339 4.842 -0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.657 4.988 0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.345 7.217 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.646 6.815 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.559 6.446 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.893 8.071 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.433 8.029 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.200 6.637 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.603 8.681 -2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.937 7.960 -3.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.162 9.308 -2.642 1.00 0.00 H new ATOM 185 N GLU A 13 -12.088 3.775 2.035 1.00 0.00 N ATOM 186 CA GLU A 13 -11.553 3.808 3.397 1.00 0.00 C ATOM 187 C GLU A 13 -10.423 2.816 3.542 1.00 0.00 C ATOM 188 O GLU A 13 -9.235 3.177 3.456 1.00 0.00 O ATOM 189 CB GLU A 13 -12.715 3.530 4.392 1.00 0.00 C ATOM 190 CG GLU A 13 -12.606 4.167 5.816 1.00 0.00 C ATOM 191 CD GLU A 13 -12.112 5.611 5.931 1.00 0.00 C ATOM 192 OE1 GLU A 13 -10.756 5.723 5.993 1.00 0.00 O ATOM 193 OE2 GLU A 13 -12.867 6.573 5.965 1.00 0.00 O ATOM 0 H GLU A 13 -11.606 3.123 1.417 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.135 4.790 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -13.641 3.880 3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.806 2.450 4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.591 4.115 6.279 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.941 3.540 6.410 1.00 0.00 H new ATOM 200 N PHE A 14 -10.745 1.563 3.793 1.00 0.00 N ATOM 201 CA PHE A 14 -9.772 0.477 3.719 1.00 0.00 C ATOM 202 C PHE A 14 -8.817 0.581 2.550 1.00 0.00 C ATOM 203 O PHE A 14 -7.684 0.038 2.633 1.00 0.00 O ATOM 204 CB PHE A 14 -10.508 -0.900 3.631 1.00 0.00 C ATOM 205 CG PHE A 14 -9.780 -2.009 2.856 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.564 -2.522 3.321 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.364 -2.559 1.710 1.00 0.00 C ATOM 208 CE1 PHE A 14 -7.923 -3.542 2.622 1.00 0.00 C ATOM 209 CE2 PHE A 14 -9.721 -3.574 1.011 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.502 -4.068 1.468 1.00 0.00 C ATOM 0 H PHE A 14 -11.684 1.263 4.054 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.179 0.557 4.630 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.693 -1.255 4.645 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.481 -0.740 3.167 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.122 -2.126 4.223 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.320 -2.193 1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.977 -3.926 2.974 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.166 -3.979 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.004 -4.860 0.928 1.00 0.00 H new ATOM 220 N GLY A 15 -9.158 1.255 1.472 1.00 0.00 N ATOM 221 CA GLY A 15 -8.269 1.390 0.316 1.00 0.00 C ATOM 222 C GLY A 15 -7.366 2.590 0.475 1.00 0.00 C ATOM 223 O GLY A 15 -6.184 2.582 0.107 1.00 0.00 O ATOM 0 H GLY A 15 -10.055 1.727 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.667 0.488 0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.860 1.491 -0.594 1.00 0.00 H new ATOM 227 N ASN A 16 -7.923 3.665 1.005 1.00 0.00 N ATOM 228 CA ASN A 16 -7.148 4.846 1.375 1.00 0.00 C ATOM 229 C ASN A 16 -5.977 4.491 2.264 1.00 0.00 C ATOM 230 O ASN A 16 -4.945 5.181 2.280 1.00 0.00 O ATOM 231 CB ASN A 16 -8.080 5.872 2.087 1.00 0.00 C ATOM 232 CG ASN A 16 -7.423 7.121 2.682 1.00 0.00 C ATOM 233 OD1 ASN A 16 -6.345 7.543 2.292 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.041 7.758 3.641 1.00 0.00 N ATOM 0 H ASN A 16 -8.922 3.748 1.192 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.741 5.288 0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.835 6.196 1.370 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.604 5.352 2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.622 8.593 4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.942 7.420 3.980 1.00 0.00 H new ATOM 241 N THR A 17 -6.116 3.434 3.041 1.00 0.00 N ATOM 242 CA THR A 17 -5.106 3.057 4.027 1.00 0.00 C ATOM 243 C THR A 17 -3.812 2.663 3.355 1.00 0.00 C ATOM 244 O THR A 17 -2.711 2.886 3.874 1.00 0.00 O ATOM 245 CB THR A 17 -5.628 1.895 4.939 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.743 2.328 5.708 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.631 1.341 5.980 1.00 0.00 C ATOM 0 H THR A 17 -6.924 2.812 3.012 1.00 0.00 H new ATOM 0 HA THR A 17 -4.910 3.926 4.655 1.00 0.00 H new ATOM 0 HB THR A 17 -5.850 1.110 4.216 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.058 1.590 6.271 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.106 0.543 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.752 0.948 5.469 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.330 2.141 6.657 1.00 0.00 H new ATOM 255 N LEU A 18 -3.924 2.040 2.196 1.00 0.00 N ATOM 256 CA LEU A 18 -2.756 1.603 1.436 1.00 0.00 C ATOM 257 C LEU A 18 -1.918 2.773 0.977 1.00 0.00 C ATOM 258 O LEU A 18 -0.701 2.651 0.761 1.00 0.00 O ATOM 259 CB LEU A 18 -3.195 0.730 0.224 1.00 0.00 C ATOM 260 CG LEU A 18 -4.385 -0.247 0.424 1.00 0.00 C ATOM 261 CD1 LEU A 18 -4.350 -1.438 -0.547 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.406 -0.762 1.871 1.00 0.00 C ATOM 0 H LEU A 18 -4.817 1.822 1.754 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.135 0.999 2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.448 1.401 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.333 0.145 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.294 0.316 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.206 -2.086 -0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.390 -1.072 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.429 -2.002 -0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.244 -1.447 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.474 -1.285 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.515 0.080 2.555 1.00 0.00 H new ATOM 274 N GLU A 19 -2.544 3.919 0.787 1.00 0.00 N ATOM 275 CA GLU A 19 -1.844 5.120 0.333 1.00 0.00 C ATOM 276 C GLU A 19 -1.581 6.087 1.465 1.00 0.00 C ATOM 277 O GLU A 19 -1.595 7.314 1.286 1.00 0.00 O ATOM 278 CB GLU A 19 -2.708 5.790 -0.774 1.00 0.00 C ATOM 279 CG GLU A 19 -1.963 6.641 -1.855 1.00 0.00 C ATOM 280 CD GLU A 19 -2.324 8.122 -1.991 1.00 0.00 C ATOM 281 OE1 GLU A 19 -2.184 8.928 -1.081 1.00 0.00 O ATOM 282 OE2 GLU A 19 -2.813 8.456 -3.218 1.00 0.00 O ATOM 0 H GLU A 19 -3.544 4.050 0.940 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.868 4.837 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.264 5.006 -1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.441 6.433 -0.286 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.894 6.577 -1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.130 6.168 -2.823 1.00 0.00 H new ATOM 289 N ASP A 20 -1.361 5.561 2.655 1.00 0.00 N ATOM 290 CA ASP A 20 -0.935 6.374 3.791 1.00 0.00 C ATOM 291 C ASP A 20 0.194 5.705 4.540 1.00 0.00 C ATOM 292 O ASP A 20 1.277 6.272 4.750 1.00 0.00 O ATOM 293 CB ASP A 20 -2.141 6.679 4.717 1.00 0.00 C ATOM 294 CG ASP A 20 -2.542 8.155 4.863 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.498 9.011 4.648 1.00 0.00 O ATOM 296 OD2 ASP A 20 -3.681 8.513 5.123 1.00 0.00 O ATOM 0 H ASP A 20 -1.470 4.569 2.866 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.554 7.325 3.418 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.004 6.127 4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.916 6.288 5.709 1.00 0.00 H new ATOM 301 N LYS A 21 -0.048 4.485 4.984 1.00 0.00 N ATOM 302 CA LYS A 21 0.952 3.707 5.711 1.00 0.00 C ATOM 303 C LYS A 21 2.038 3.189 4.797 1.00 0.00 C ATOM 304 O LYS A 21 3.163 2.892 5.238 1.00 0.00 O ATOM 305 CB LYS A 21 0.249 2.534 6.451 1.00 0.00 C ATOM 306 CG LYS A 21 -0.398 1.499 5.497 1.00 0.00 C ATOM 307 CD LYS A 21 0.593 0.644 4.703 1.00 0.00 C ATOM 308 CE LYS A 21 0.287 -0.840 4.944 1.00 0.00 C ATOM 309 NZ LYS A 21 1.407 -1.459 5.674 1.00 0.00 N ATOM 0 H LYS A 21 -0.937 4.003 4.854 1.00 0.00 H new ATOM 0 HA LYS A 21 1.436 4.361 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.977 2.027 7.085 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.519 2.939 7.109 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.038 0.838 6.082 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.043 2.028 4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.520 0.874 3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.614 0.871 5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.635 -0.944 5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.132 -1.350 3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.201 -2.465 5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.278 -1.371 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.534 -0.978 6.587 1.00 0.00 H new ATOM 323 N ALA A 22 1.736 3.041 3.522 1.00 0.00 N ATOM 324 CA ALA A 22 2.736 2.655 2.528 1.00 0.00 C ATOM 325 C ALA A 22 3.727 3.768 2.276 1.00 0.00 C ATOM 326 O ALA A 22 4.839 3.544 1.774 1.00 0.00 O ATOM 327 CB ALA A 22 1.989 2.230 1.253 1.00 0.00 C ATOM 0 H ALA A 22 0.800 3.182 3.141 1.00 0.00 H new ATOM 0 HA ALA A 22 3.331 1.818 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.710 1.935 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.335 1.388 1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.392 3.065 0.885 1.00 0.00 H new ATOM 333 N ARG A 23 3.340 4.992 2.584 1.00 0.00 N ATOM 334 CA ARG A 23 4.257 6.127 2.540 1.00 0.00 C ATOM 335 C ARG A 23 5.436 5.908 3.460 1.00 0.00 C ATOM 336 O ARG A 23 6.597 6.153 3.100 1.00 0.00 O ATOM 337 CB ARG A 23 3.477 7.418 2.913 1.00 0.00 C ATOM 338 CG ARG A 23 3.133 8.342 1.715 1.00 0.00 C ATOM 339 CD ARG A 23 2.269 7.638 0.660 1.00 0.00 C ATOM 340 NE ARG A 23 3.139 7.269 -0.485 1.00 0.00 N ATOM 341 CZ ARG A 23 2.761 7.222 -1.756 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.562 7.500 -2.175 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.643 6.876 -2.625 1.00 0.00 N ATOM 0 H ARG A 23 2.391 5.231 2.870 1.00 0.00 H new ATOM 0 HA ARG A 23 4.658 6.232 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.550 7.134 3.412 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.066 7.986 3.634 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.608 9.225 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.056 8.689 1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.802 6.749 1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.464 8.294 0.329 1.00 0.00 H new ATOM 0 HE ARG A 23 4.109 7.032 -0.277 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.840 7.776 -1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.343 7.442 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.592 6.650 -2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.394 6.827 -3.613 1.00 0.00 H new ATOM 357 N GLU A 24 5.167 5.419 4.656 1.00 0.00 N ATOM 358 CA GLU A 24 6.193 5.305 5.691 1.00 0.00 C ATOM 359 C GLU A 24 7.093 4.119 5.434 1.00 0.00 C ATOM 360 O GLU A 24 8.316 4.174 5.619 1.00 0.00 O ATOM 361 CB GLU A 24 5.492 5.190 7.074 1.00 0.00 C ATOM 362 CG GLU A 24 4.368 6.230 7.394 1.00 0.00 C ATOM 363 CD GLU A 24 3.277 5.837 8.393 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.017 4.500 8.423 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.695 6.650 9.099 1.00 0.00 O ATOM 0 H GLU A 24 4.244 5.091 4.941 1.00 0.00 H new ATOM 0 HA GLU A 24 6.826 6.192 5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.061 4.192 7.152 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.256 5.269 7.848 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.849 7.135 7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.880 6.491 6.455 1.00 0.00 H new ATOM 372 N LEU A 25 6.497 3.015 5.025 1.00 0.00 N ATOM 373 CA LEU A 25 7.249 1.830 4.619 1.00 0.00 C ATOM 374 C LEU A 25 8.119 2.102 3.413 1.00 0.00 C ATOM 375 O LEU A 25 9.108 1.395 3.159 1.00 0.00 O ATOM 376 CB LEU A 25 6.281 0.643 4.342 1.00 0.00 C ATOM 377 CG LEU A 25 6.518 -0.217 3.070 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.935 -1.623 3.269 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.918 0.419 1.805 1.00 0.00 C ATOM 0 H LEU A 25 5.484 2.909 4.963 1.00 0.00 H new ATOM 0 HA LEU A 25 7.911 1.561 5.442 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.315 -0.022 5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.269 1.044 4.289 1.00 0.00 H new ATOM 0 HG LEU A 25 7.596 -0.277 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.106 -2.218 2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.420 -2.101 4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.864 -1.549 3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.113 -0.224 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.842 0.537 1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.373 1.395 1.638 1.00 0.00 H new ATOM 391 N ILE A 26 7.762 3.101 2.629 1.00 0.00 N ATOM 392 CA ILE A 26 8.552 3.496 1.466 1.00 0.00 C ATOM 393 C ILE A 26 9.846 4.153 1.882 1.00 0.00 C ATOM 394 O ILE A 26 10.866 4.083 1.179 1.00 0.00 O ATOM 395 CB ILE A 26 7.712 4.416 0.488 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.731 3.644 -0.451 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.610 5.333 -0.400 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.504 4.439 -0.942 1.00 0.00 C ATOM 0 H ILE A 26 6.923 3.662 2.774 1.00 0.00 H new ATOM 0 HA ILE A 26 8.812 2.592 0.915 1.00 0.00 H new ATOM 0 HB ILE A 26 7.119 5.021 1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.288 3.299 -1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.378 2.756 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.980 5.940 -1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.208 5.984 0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.270 4.716 -1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.894 3.805 -1.586 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.913 4.762 -0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.837 5.312 -1.503 1.00 0.00 H new ATOM 410 N SER A 27 9.828 4.829 3.015 1.00 0.00 N ATOM 411 CA SER A 27 11.050 5.367 3.610 1.00 0.00 C ATOM 412 C SER A 27 11.965 4.245 4.048 1.00 0.00 C ATOM 413 O SER A 27 13.198 4.337 3.992 1.00 0.00 O ATOM 414 CB SER A 27 10.723 6.330 4.778 1.00 0.00 C ATOM 415 OG SER A 27 11.709 6.303 5.815 1.00 0.00 O ATOM 0 H SER A 27 8.980 5.022 3.548 1.00 0.00 H new ATOM 0 HA SER A 27 11.576 5.948 2.852 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.637 7.346 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.753 6.066 5.199 1.00 0.00 H new ATOM 0 HG SER A 27 11.455 6.929 6.525 1.00 0.00 H new ATOM 421 N ARG A 28 11.365 3.147 4.469 1.00 0.00 N ATOM 422 CA ARG A 28 12.096 1.919 4.770 1.00 0.00 C ATOM 423 C ARG A 28 12.619 1.260 3.516 1.00 0.00 C ATOM 424 O ARG A 28 13.655 0.573 3.528 1.00 0.00 O ATOM 425 CB ARG A 28 11.157 0.963 5.559 1.00 0.00 C ATOM 426 CG ARG A 28 11.544 -0.539 5.501 1.00 0.00 C ATOM 427 CD ARG A 28 10.343 -1.463 5.744 1.00 0.00 C ATOM 428 NE ARG A 28 10.145 -1.602 7.210 1.00 0.00 N ATOM 429 CZ ARG A 28 10.640 -2.573 7.965 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.373 -3.549 7.518 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.372 -2.541 9.223 1.00 0.00 N ATOM 0 H ARG A 28 10.358 3.076 4.614 1.00 0.00 H new ATOM 0 HA ARG A 28 12.968 2.161 5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.139 1.277 6.603 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.143 1.076 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.979 -0.762 4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.312 -0.742 6.247 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.448 -1.051 5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.518 -2.439 5.291 1.00 0.00 H new ATOM 0 HE ARG A 28 9.581 -0.891 7.675 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.602 -3.602 6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.719 -4.262 8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.799 -1.788 9.603 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.733 -3.269 9.840 1.00 0.00 H new ATOM 445 N ILE A 29 11.922 1.438 2.410 1.00 0.00 N ATOM 446 CA ILE A 29 12.244 0.742 1.166 1.00 0.00 C ATOM 447 C ILE A 29 13.515 1.293 0.562 1.00 0.00 C ATOM 448 O ILE A 29 14.317 0.575 -0.050 1.00 0.00 O ATOM 449 CB ILE A 29 11.037 0.793 0.144 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.002 -0.368 0.298 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.506 0.829 -1.344 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.591 0.046 0.761 1.00 0.00 C ATOM 0 H ILE A 29 11.120 2.064 2.342 1.00 0.00 H new ATOM 0 HA ILE A 29 12.415 -0.309 1.400 1.00 0.00 H new ATOM 0 HB ILE A 29 10.539 1.727 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.913 -0.880 -0.660 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.399 -1.091 1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.636 0.863 -1.999 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.121 1.714 -1.510 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.090 -0.065 -1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.958 -0.838 0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.655 0.527 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.161 0.742 0.041 1.00 0.00 H new ATOM 464 N LYS A 30 13.730 2.584 0.748 1.00 0.00 N ATOM 465 CA LYS A 30 14.979 3.225 0.348 1.00 0.00 C ATOM 466 C LYS A 30 16.167 2.547 0.989 1.00 0.00 C ATOM 467 O LYS A 30 17.262 2.470 0.414 1.00 0.00 O ATOM 468 CB LYS A 30 14.932 4.732 0.723 1.00 0.00 C ATOM 469 CG LYS A 30 14.307 5.622 -0.379 1.00 0.00 C ATOM 470 CD LYS A 30 13.057 5.039 -1.046 1.00 0.00 C ATOM 471 CE LYS A 30 13.134 5.276 -2.560 1.00 0.00 C ATOM 472 NZ LYS A 30 12.020 4.575 -3.222 1.00 0.00 N ATOM 0 H LYS A 30 13.053 3.216 1.176 1.00 0.00 H new ATOM 0 HA LYS A 30 15.093 3.131 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.361 4.852 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.945 5.079 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.052 6.588 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.058 5.806 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.983 3.972 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.161 5.507 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.086 6.343 -2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.087 4.916 -2.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.070 4.734 -4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.086 3.556 -3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.116 4.939 -2.859 1.00 0.00 H new ATOM 486 N GLN A 31 15.981 2.066 2.204 1.00 0.00 N ATOM 487 CA GLN A 31 17.061 1.454 2.976 1.00 0.00 C ATOM 488 C GLN A 31 17.102 -0.044 2.782 1.00 0.00 C ATOM 489 O GLN A 31 17.263 -0.819 3.738 1.00 0.00 O ATOM 490 CB GLN A 31 16.861 1.810 4.466 1.00 0.00 C ATOM 491 CG GLN A 31 18.147 2.217 5.258 1.00 0.00 C ATOM 492 CD GLN A 31 18.159 2.079 6.786 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.710 2.959 7.502 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.680 1.014 7.342 1.00 0.00 N ATOM 0 H GLN A 31 15.083 2.085 2.687 1.00 0.00 H new ATOM 0 HA GLN A 31 18.017 1.843 2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.146 2.630 4.529 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.408 0.953 4.965 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.974 1.624 4.868 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.363 3.259 5.021 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.060 0.268 6.759 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.706 0.930 8.358 1.00 0.00 H new ATOM 503 N SER A 32 16.985 -0.483 1.544 1.00 0.00 N ATOM 504 CA SER A 32 17.164 -1.890 1.191 1.00 0.00 C ATOM 505 C SER A 32 17.416 -2.041 -0.292 1.00 0.00 C ATOM 506 O SER A 32 16.886 -2.937 -0.962 1.00 0.00 O ATOM 507 CB SER A 32 15.952 -2.737 1.654 1.00 0.00 C ATOM 508 OG SER A 32 15.142 -2.065 2.627 1.00 0.00 O ATOM 0 H SER A 32 16.764 0.119 0.751 1.00 0.00 H new ATOM 0 HA SER A 32 18.042 -2.266 1.715 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.339 -2.988 0.789 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.311 -3.677 2.074 1.00 0.00 H new ATOM 0 HG SER A 32 15.701 -1.789 3.383 1.00 0.00 H new ATOM 514 N GLU A 33 18.216 -1.143 -0.835 1.00 0.00 N ATOM 515 CA GLU A 33 18.429 -1.052 -2.277 1.00 0.00 C ATOM 516 C GLU A 33 19.835 -1.460 -2.655 1.00 0.00 C ATOM 517 O GLU A 33 20.408 -1.002 -3.653 1.00 0.00 O ATOM 518 CB GLU A 33 18.135 0.411 -2.714 1.00 0.00 C ATOM 519 CG GLU A 33 16.800 0.676 -3.484 1.00 0.00 C ATOM 520 CD GLU A 33 16.874 1.121 -4.946 1.00 0.00 C ATOM 521 OE1 GLU A 33 17.336 0.417 -5.834 1.00 0.00 O ATOM 522 OE2 GLU A 33 16.376 2.370 -5.166 1.00 0.00 O ATOM 0 H GLU A 33 18.739 -0.454 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 33 17.758 -1.739 -2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.139 1.037 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 33 18.959 0.747 -3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 33 16.209 -0.239 -3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.246 1.437 -2.934 1.00 0.00 H new ATOM 529 N LEU A 34 20.409 -2.354 -1.871 1.00 0.00 N ATOM 530 CA LEU A 34 21.815 -2.735 -2.014 1.00 0.00 C ATOM 531 C LEU A 34 22.127 -3.449 -3.316 1.00 0.00 C ATOM 532 O LEU A 34 23.295 -3.662 -3.666 1.00 0.00 O ATOM 533 CB LEU A 34 22.250 -3.615 -0.808 1.00 0.00 C ATOM 534 CG LEU A 34 21.508 -4.959 -0.584 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.375 -5.898 0.268 1.00 0.00 C ATOM 536 CD2 LEU A 34 20.133 -4.795 0.085 1.00 0.00 C ATOM 0 H LEU A 34 19.922 -2.839 -1.118 1.00 0.00 H new ATOM 0 HA LEU A 34 22.384 -1.806 -2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 34 23.312 -3.834 -0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 34 22.141 -3.018 0.098 1.00 0.00 H new ATOM 0 HG LEU A 34 21.334 -5.382 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.848 -6.840 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 34 23.317 -6.089 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 34 22.575 -5.433 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 34 19.671 -5.774 0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.257 -4.324 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 34 19.496 -4.171 -0.541 1.00 0.00 H new ATOM 548 N SER A 35 21.095 -3.853 -4.018 1.00 0.00 N ATOM 549 CA SER A 35 21.194 -4.692 -5.213 1.00 0.00 C ATOM 550 C SER A 35 21.202 -6.157 -4.824 1.00 0.00 C ATOM 551 O SER A 35 21.734 -7.024 -5.528 1.00 0.00 O ATOM 552 CB SER A 35 22.401 -4.323 -6.111 1.00 0.00 C ATOM 553 OG SER A 35 22.024 -3.578 -7.274 1.00 0.00 O ATOM 0 H SER A 35 20.135 -3.607 -3.777 1.00 0.00 H new ATOM 0 HA SER A 35 20.310 -4.501 -5.821 1.00 0.00 H new ATOM 0 HB2 SER A 35 23.116 -3.741 -5.529 1.00 0.00 H new ATOM 0 HB3 SER A 35 22.910 -5.236 -6.420 1.00 0.00 H new ATOM 0 HG SER A 35 22.823 -3.371 -7.803 1.00 0.00 H new ATOM 559 N ALA A 36 20.590 -6.444 -3.688 1.00 0.00 N ATOM 560 CA ALA A 36 20.335 -7.822 -3.280 1.00 0.00 C ATOM 561 C ALA A 36 21.627 -8.543 -2.971 1.00 0.00 C ATOM 562 O ALA A 36 22.153 -9.319 -3.779 1.00 0.00 O ATOM 563 CB ALA A 36 19.527 -8.499 -4.400 1.00 0.00 C ATOM 0 H ALA A 36 20.258 -5.741 -3.027 1.00 0.00 H new ATOM 0 HA ALA A 36 19.756 -7.853 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 36 19.320 -9.533 -4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.587 -7.966 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.101 -8.478 -5.326 1.00 0.00 H new ATOM 569 N LYS A 37 22.171 -8.275 -1.799 1.00 0.00 N ATOM 570 CA LYS A 37 23.414 -8.902 -1.360 1.00 0.00 C ATOM 571 C LYS A 37 24.511 -8.724 -2.384 1.00 0.00 C ATOM 572 O LYS A 37 25.382 -9.589 -2.561 1.00 0.00 O ATOM 573 CB LYS A 37 23.158 -10.409 -1.080 1.00 0.00 C ATOM 574 CG LYS A 37 23.716 -10.888 0.283 1.00 0.00 C ATOM 575 CD LYS A 37 23.419 -12.351 0.623 1.00 0.00 C ATOM 576 CE LYS A 37 23.189 -12.484 2.134 1.00 0.00 C ATOM 577 NZ LYS A 37 21.747 -12.386 2.421 1.00 0.00 N ATOM 0 H LYS A 37 21.771 -7.622 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 37 23.748 -8.417 -0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 37 22.085 -10.599 -1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 37 23.610 -11.000 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 37 24.796 -10.741 0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 37 23.304 -10.256 1.070 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.538 -12.691 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 37 24.250 -12.984 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.578 -13.438 2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.731 -11.702 2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 21.590 -12.476 3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.390 -11.465 2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.242 -13.148 1.925 1.00 0.00 H new ATOM 591 N MET A 38 24.508 -7.592 -3.060 1.00 0.00 N ATOM 592 CA MET A 38 25.599 -7.226 -3.961 1.00 0.00 C ATOM 593 C MET A 38 26.837 -6.857 -3.177 1.00 0.00 C ATOM 594 O MET A 38 27.976 -7.349 -3.448 1.00 0.00 O ATOM 595 CB MET A 38 25.139 -6.066 -4.890 1.00 0.00 C ATOM 596 CG MET A 38 26.135 -4.905 -5.092 1.00 0.00 C ATOM 597 SD MET A 38 26.067 -4.332 -6.798 1.00 0.00 S ATOM 598 CE MET A 38 27.835 -4.241 -7.117 1.00 0.00 C ATOM 599 OXT MET A 38 26.669 -6.027 -2.231 1.00 0.00 O ATOM 0 H MET A 38 23.760 -6.901 -3.006 1.00 0.00 H new ATOM 0 HA MET A 38 25.857 -8.082 -4.584 1.00 0.00 H new ATOM 0 HB2 MET A 38 24.903 -6.486 -5.868 1.00 0.00 H new ATOM 0 HB3 MET A 38 24.213 -5.654 -4.488 1.00 0.00 H new ATOM 0 HG2 MET A 38 25.895 -4.086 -4.414 1.00 0.00 H new ATOM 0 HG3 MET A 38 27.145 -5.234 -4.849 1.00 0.00 H new ATOM 0 HE1 MET A 38 28.003 -3.900 -8.138 1.00 0.00 H new ATOM 0 HE2 MET A 38 28.295 -3.540 -6.420 1.00 0.00 H new ATOM 0 HE3 MET A 38 28.280 -5.228 -6.986 1.00 0.00 H new TER 609 MET A 38