USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 471 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 SER N :NH3+ 153:sc= 0.218 (180deg=0.0293) USER MOD Single : A 1 SER OG : rot 180:sc= 0.115 USER MOD Single : A 2 ASN : amide:sc= -0.04 X(o=-0.04,f=-0.04) USER MOD Single : A 4 MET CE :methyl 161:sc= 0 (180deg=-0.276) USER MOD Single : A 9 GLN : amide:sc= 0.36 X(o=0.36,f=-0.1) USER MOD Single : A 15 LYS NZ :NH3+ -105:sc= 0.674 (180deg=-1.12!) USER MOD Single : A 19 SER OG : rot 101:sc= 1.26 USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -0.3 (180deg=-1.04) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0305 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 151:sc= 0.187 USER MOD Single : A 44 GLN :FLIP amide:sc= -0.233 F(o=-1.6,f=-0.23) USER MOD Single : A 49 THR OG1 : rot -169:sc= -2.91! USER MOD Single : A 53 ASN :FLIP amide:sc= -0.0107 F(o=-1,f=-0.011) USER MOD Single : A 54 GLN :FLIP amide:sc=-0.00317 F(o=-0.81,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.174 12.836 -14.676 1.00 0.00 N ATOM 2 CA SER A 1 -16.834 12.036 -13.668 1.00 0.00 C ATOM 3 C SER A 1 -16.785 10.600 -14.124 1.00 0.00 C ATOM 4 O SER A 1 -17.109 10.320 -15.268 1.00 0.00 O ATOM 5 CB SER A 1 -18.261 12.532 -13.550 1.00 0.00 C ATOM 6 OG SER A 1 -18.246 13.951 -13.424 1.00 0.00 O ATOM 0 H1 SER A 1 -16.559 13.802 -14.660 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.153 12.867 -14.481 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.335 12.415 -15.613 1.00 0.00 H new ATOM 0 HA SER A 1 -16.354 12.112 -12.692 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.837 12.237 -14.428 1.00 0.00 H new ATOM 0 HB3 SER A 1 -18.747 12.082 -12.684 1.00 0.00 H new ATOM 0 HG SER A 1 -19.165 14.282 -13.349 1.00 0.00 H new ATOM 14 N ASN A 2 -16.343 9.711 -13.263 1.00 0.00 N ATOM 15 CA ASN A 2 -16.165 8.317 -13.621 1.00 0.00 C ATOM 16 C ASN A 2 -16.574 7.483 -12.452 1.00 0.00 C ATOM 17 O ASN A 2 -16.478 7.939 -11.313 1.00 0.00 O ATOM 18 CB ASN A 2 -14.683 8.032 -13.969 1.00 0.00 C ATOM 19 CG ASN A 2 -14.179 8.809 -15.182 1.00 0.00 C ATOM 20 OD1 ASN A 2 -13.740 9.957 -15.059 1.00 0.00 O ATOM 21 ND2 ASN A 2 -14.212 8.198 -16.344 1.00 0.00 N ATOM 0 H ASN A 2 -16.097 9.930 -12.298 1.00 0.00 H new ATOM 0 HA ASN A 2 -16.773 8.080 -14.494 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -14.063 8.278 -13.107 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -14.561 6.965 -14.155 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.869 8.672 -17.179 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -14.581 7.249 -16.411 1.00 0.00 H new ATOM 28 N ALA A 3 -17.037 6.292 -12.713 1.00 0.00 N ATOM 29 CA ALA A 3 -17.457 5.404 -11.669 1.00 0.00 C ATOM 30 C ALA A 3 -16.276 4.581 -11.208 1.00 0.00 C ATOM 31 O ALA A 3 -15.880 3.621 -11.857 1.00 0.00 O ATOM 32 CB ALA A 3 -18.598 4.511 -12.142 1.00 0.00 C ATOM 0 H ALA A 3 -17.133 5.912 -13.655 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.830 5.989 -10.829 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.899 3.846 -11.332 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.445 5.129 -12.438 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.266 3.918 -12.994 1.00 0.00 H new ATOM 38 N MET A 4 -15.655 5.030 -10.155 1.00 0.00 N ATOM 39 CA MET A 4 -14.531 4.352 -9.578 1.00 0.00 C ATOM 40 C MET A 4 -14.794 4.104 -8.116 1.00 0.00 C ATOM 41 O MET A 4 -14.602 4.990 -7.283 1.00 0.00 O ATOM 42 CB MET A 4 -13.250 5.179 -9.746 1.00 0.00 C ATOM 43 CG MET A 4 -12.825 5.392 -11.187 1.00 0.00 C ATOM 44 SD MET A 4 -11.338 6.405 -11.342 1.00 0.00 S ATOM 45 CE MET A 4 -11.164 6.445 -13.129 1.00 0.00 C ATOM 0 H MET A 4 -15.918 5.887 -9.668 1.00 0.00 H new ATOM 0 HA MET A 4 -14.392 3.401 -10.093 1.00 0.00 H new ATOM 0 HB2 MET A 4 -13.396 6.151 -9.276 1.00 0.00 H new ATOM 0 HB3 MET A 4 -12.440 4.684 -9.211 1.00 0.00 H new ATOM 0 HG2 MET A 4 -12.648 4.423 -11.655 1.00 0.00 H new ATOM 0 HG3 MET A 4 -13.640 5.866 -11.734 1.00 0.00 H new ATOM 0 HE1 MET A 4 -10.522 7.279 -13.413 1.00 0.00 H new ATOM 0 HE2 MET A 4 -10.719 5.511 -13.472 1.00 0.00 H new ATOM 0 HE3 MET A 4 -12.145 6.570 -13.587 1.00 0.00 H new ATOM 55 N GLU A 5 -15.294 2.942 -7.807 1.00 0.00 N ATOM 56 CA GLU A 5 -15.574 2.600 -6.444 1.00 0.00 C ATOM 57 C GLU A 5 -14.377 1.914 -5.794 1.00 0.00 C ATOM 58 O GLU A 5 -14.070 0.754 -6.047 1.00 0.00 O ATOM 59 CB GLU A 5 -16.879 1.794 -6.312 1.00 0.00 C ATOM 60 CG GLU A 5 -16.964 0.542 -7.170 1.00 0.00 C ATOM 61 CD GLU A 5 -18.284 -0.167 -7.000 1.00 0.00 C ATOM 62 OE1 GLU A 5 -18.401 -0.986 -6.066 1.00 0.00 O ATOM 63 OE2 GLU A 5 -19.208 0.107 -7.793 1.00 0.00 O ATOM 0 H GLU A 5 -15.517 2.213 -8.485 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.741 3.524 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.004 1.507 -5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -17.715 2.445 -6.566 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.828 0.810 -8.218 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -16.152 -0.135 -6.906 1.00 0.00 H new ATOM 70 N LEU A 6 -13.658 2.677 -5.030 1.00 0.00 N ATOM 71 CA LEU A 6 -12.521 2.186 -4.307 1.00 0.00 C ATOM 72 C LEU A 6 -12.752 2.421 -2.859 1.00 0.00 C ATOM 73 O LEU A 6 -12.529 3.521 -2.347 1.00 0.00 O ATOM 74 CB LEU A 6 -11.233 2.855 -4.788 1.00 0.00 C ATOM 75 CG LEU A 6 -10.886 2.617 -6.273 1.00 0.00 C ATOM 76 CD1 LEU A 6 -9.696 3.452 -6.699 1.00 0.00 C ATOM 77 CD2 LEU A 6 -10.605 1.139 -6.531 1.00 0.00 C ATOM 0 H LEU A 6 -13.844 3.670 -4.888 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.400 1.117 -4.485 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.314 3.929 -4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.405 2.497 -4.176 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.749 2.921 -6.866 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.476 3.262 -7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.925 4.509 -6.561 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.830 3.186 -6.093 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.363 0.993 -7.584 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.764 0.816 -5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.487 0.551 -6.277 1.00 0.00 H new ATOM 89 N ASP A 7 -13.279 1.416 -2.218 1.00 0.00 N ATOM 90 CA ASP A 7 -13.607 1.492 -0.813 1.00 0.00 C ATOM 91 C ASP A 7 -12.375 1.232 0.002 1.00 0.00 C ATOM 92 O ASP A 7 -12.003 0.099 0.282 1.00 0.00 O ATOM 93 CB ASP A 7 -14.751 0.557 -0.453 1.00 0.00 C ATOM 94 CG ASP A 7 -15.223 0.725 0.979 1.00 0.00 C ATOM 95 OD1 ASP A 7 -15.686 1.837 1.317 1.00 0.00 O ATOM 96 OD2 ASP A 7 -15.186 -0.258 1.740 1.00 0.00 O ATOM 0 H ASP A 7 -13.495 0.518 -2.651 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.961 2.497 -0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.587 0.737 -1.129 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.433 -0.474 -0.607 1.00 0.00 H new ATOM 101 N LEU A 8 -11.668 2.298 0.180 1.00 0.00 N ATOM 102 CA LEU A 8 -10.450 2.384 0.921 1.00 0.00 C ATOM 103 C LEU A 8 -10.406 3.768 1.516 1.00 0.00 C ATOM 104 O LEU A 8 -10.776 4.745 0.839 1.00 0.00 O ATOM 105 CB LEU A 8 -9.263 2.210 -0.027 1.00 0.00 C ATOM 106 CG LEU A 8 -8.973 0.801 -0.565 1.00 0.00 C ATOM 107 CD1 LEU A 8 -7.844 0.850 -1.583 1.00 0.00 C ATOM 108 CD2 LEU A 8 -8.608 -0.146 0.575 1.00 0.00 C ATOM 0 H LEU A 8 -11.945 3.196 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.401 1.614 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -9.418 2.869 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.369 2.562 0.488 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.874 0.427 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.648 -0.155 -1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.130 1.497 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.944 1.243 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.406 -1.139 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.720 0.226 1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.437 -0.202 1.281 1.00 0.00 H new ATOM 120 N GLN A 9 -9.998 3.878 2.737 1.00 0.00 N ATOM 121 CA GLN A 9 -9.957 5.137 3.420 1.00 0.00 C ATOM 122 C GLN A 9 -8.543 5.454 3.894 1.00 0.00 C ATOM 123 O GLN A 9 -7.713 4.561 4.058 1.00 0.00 O ATOM 124 CB GLN A 9 -10.936 5.136 4.604 1.00 0.00 C ATOM 125 CG GLN A 9 -12.405 5.082 4.204 1.00 0.00 C ATOM 126 CD GLN A 9 -12.845 6.326 3.449 1.00 0.00 C ATOM 127 OE1 GLN A 9 -13.294 7.298 4.041 1.00 0.00 O ATOM 128 NE2 GLN A 9 -12.694 6.324 2.150 1.00 0.00 N ATOM 0 H GLN A 9 -9.679 3.089 3.299 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.260 5.915 2.719 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.714 4.281 5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.767 6.032 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.578 4.203 3.583 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.018 4.966 5.098 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.317 5.500 1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -12.953 7.147 1.605 1.00 0.00 H new ATOM 137 N PRO A 10 -8.232 6.739 4.090 1.00 0.00 N ATOM 138 CA PRO A 10 -6.936 7.142 4.583 1.00 0.00 C ATOM 139 C PRO A 10 -6.756 6.725 6.039 1.00 0.00 C ATOM 140 O PRO A 10 -7.424 7.244 6.939 1.00 0.00 O ATOM 141 CB PRO A 10 -6.920 8.667 4.445 1.00 0.00 C ATOM 142 CG PRO A 10 -8.201 9.047 3.766 1.00 0.00 C ATOM 143 CD PRO A 10 -9.123 7.874 3.872 1.00 0.00 C ATOM 0 HA PRO A 10 -6.122 6.673 4.030 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.843 9.144 5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.060 8.995 3.861 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.641 9.926 4.238 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.022 9.302 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.826 7.993 4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.714 7.748 2.965 1.00 0.00 H new ATOM 151 N GLY A 11 -5.881 5.782 6.249 1.00 0.00 N ATOM 152 CA GLY A 11 -5.642 5.257 7.553 1.00 0.00 C ATOM 153 C GLY A 11 -5.637 3.747 7.554 1.00 0.00 C ATOM 154 O GLY A 11 -5.074 3.129 8.464 1.00 0.00 O ATOM 0 H GLY A 11 -5.314 5.358 5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.685 5.624 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.409 5.619 8.237 1.00 0.00 H new ATOM 158 N ASP A 12 -6.236 3.151 6.514 1.00 0.00 N ATOM 159 CA ASP A 12 -6.349 1.700 6.401 1.00 0.00 C ATOM 160 C ASP A 12 -5.014 1.007 6.375 1.00 0.00 C ATOM 161 O ASP A 12 -4.135 1.329 5.552 1.00 0.00 O ATOM 162 CB ASP A 12 -7.158 1.274 5.176 1.00 0.00 C ATOM 163 CG ASP A 12 -8.642 1.395 5.357 1.00 0.00 C ATOM 164 OD1 ASP A 12 -9.277 2.100 4.558 1.00 0.00 O ATOM 165 OD2 ASP A 12 -9.174 0.782 6.298 1.00 0.00 O ATOM 0 H ASP A 12 -6.652 3.662 5.735 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.878 1.390 7.302 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.855 1.881 4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.914 0.240 4.933 1.00 0.00 H new ATOM 170 N VAL A 13 -4.851 0.070 7.281 1.00 0.00 N ATOM 171 CA VAL A 13 -3.661 -0.737 7.361 1.00 0.00 C ATOM 172 C VAL A 13 -3.930 -2.020 6.597 1.00 0.00 C ATOM 173 O VAL A 13 -4.647 -2.902 7.071 1.00 0.00 O ATOM 174 CB VAL A 13 -3.282 -1.084 8.832 1.00 0.00 C ATOM 175 CG1 VAL A 13 -1.967 -1.859 8.894 1.00 0.00 C ATOM 176 CG2 VAL A 13 -3.211 0.170 9.697 1.00 0.00 C ATOM 0 H VAL A 13 -5.550 -0.153 7.989 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.826 -0.179 6.938 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.070 -1.722 9.231 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.728 -2.087 9.933 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.065 -2.788 8.332 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.168 -1.256 8.462 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.944 -0.106 10.717 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.457 0.847 9.295 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.181 0.667 9.697 1.00 0.00 H new ATOM 186 N VAL A 14 -3.386 -2.109 5.426 1.00 0.00 N ATOM 187 CA VAL A 14 -3.664 -3.211 4.535 1.00 0.00 C ATOM 188 C VAL A 14 -2.375 -3.797 3.983 1.00 0.00 C ATOM 189 O VAL A 14 -1.270 -3.309 4.284 1.00 0.00 O ATOM 190 CB VAL A 14 -4.570 -2.741 3.346 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.945 -2.312 3.843 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.915 -1.586 2.594 1.00 0.00 C ATOM 0 H VAL A 14 -2.733 -1.422 5.051 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.187 -3.978 5.106 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.690 -3.586 2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.553 -1.991 2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.430 -3.152 4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.836 -1.487 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.560 -1.274 1.772 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.764 -0.748 3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.953 -1.909 2.197 1.00 0.00 H new ATOM 202 N LYS A 15 -2.513 -4.841 3.215 1.00 0.00 N ATOM 203 CA LYS A 15 -1.408 -5.439 2.531 1.00 0.00 C ATOM 204 C LYS A 15 -1.480 -5.084 1.076 1.00 0.00 C ATOM 205 O LYS A 15 -2.502 -5.310 0.411 1.00 0.00 O ATOM 206 CB LYS A 15 -1.352 -6.962 2.736 1.00 0.00 C ATOM 207 CG LYS A 15 -2.708 -7.643 2.805 1.00 0.00 C ATOM 208 CD LYS A 15 -2.576 -9.145 2.927 1.00 0.00 C ATOM 209 CE LYS A 15 -3.940 -9.807 3.032 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.859 -11.282 3.221 1.00 0.00 N ATOM 0 H LYS A 15 -3.406 -5.303 3.046 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.484 -5.044 2.954 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.780 -7.404 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.808 -7.171 3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.266 -7.257 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.283 -7.400 1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.043 -9.538 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.980 -9.391 3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.487 -9.369 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.512 -9.593 2.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.107 -11.760 2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.891 -11.544 3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.522 -11.573 3.967 1.00 0.00 H new ATOM 224 N VAL A 16 -0.436 -4.501 0.598 1.00 0.00 N ATOM 225 CA VAL A 16 -0.356 -4.070 -0.761 1.00 0.00 C ATOM 226 C VAL A 16 0.890 -4.650 -1.360 1.00 0.00 C ATOM 227 O VAL A 16 1.950 -4.645 -0.730 1.00 0.00 O ATOM 228 CB VAL A 16 -0.290 -2.511 -0.881 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.255 -2.065 -2.338 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.454 -1.855 -0.165 1.00 0.00 C ATOM 0 H VAL A 16 0.402 -4.305 1.146 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.252 -4.407 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 16 0.636 -2.192 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.209 -0.977 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.624 -2.486 -2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.154 -2.412 -2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.380 -0.772 -0.266 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.391 -2.197 -0.604 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.429 -2.123 0.891 1.00 0.00 H new ATOM 240 N LEU A 17 0.779 -5.183 -2.529 1.00 0.00 N ATOM 241 CA LEU A 17 1.932 -5.653 -3.207 1.00 0.00 C ATOM 242 C LEU A 17 2.526 -4.478 -3.948 1.00 0.00 C ATOM 243 O LEU A 17 1.996 -4.022 -4.968 1.00 0.00 O ATOM 244 CB LEU A 17 1.620 -6.896 -4.091 1.00 0.00 C ATOM 245 CG LEU A 17 2.783 -7.547 -4.894 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.401 -8.960 -5.290 1.00 0.00 C ATOM 247 CD2 LEU A 17 3.109 -6.764 -6.166 1.00 0.00 C ATOM 0 H LEU A 17 -0.100 -5.303 -3.033 1.00 0.00 H new ATOM 0 HA LEU A 17 2.680 -6.028 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.193 -7.663 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.845 -6.611 -4.802 1.00 0.00 H new ATOM 0 HG LEU A 17 3.662 -7.546 -4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.217 -9.414 -5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.206 -9.549 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.504 -8.935 -5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.926 -7.254 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.229 -6.731 -6.808 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.404 -5.748 -5.902 1.00 0.00 H new ATOM 259 N GLU A 18 3.547 -3.931 -3.338 1.00 0.00 N ATOM 260 CA GLU A 18 4.270 -2.789 -3.844 1.00 0.00 C ATOM 261 C GLU A 18 5.130 -3.205 -5.021 1.00 0.00 C ATOM 262 O GLU A 18 4.901 -2.834 -6.166 1.00 0.00 O ATOM 263 CB GLU A 18 5.197 -2.262 -2.736 1.00 0.00 C ATOM 264 CG GLU A 18 6.084 -1.113 -3.171 1.00 0.00 C ATOM 265 CD GLU A 18 7.266 -0.910 -2.278 1.00 0.00 C ATOM 266 OE1 GLU A 18 8.322 -1.474 -2.605 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.189 -0.166 -1.267 1.00 0.00 O ATOM 0 H GLU A 18 3.910 -4.277 -2.450 1.00 0.00 H new ATOM 0 HA GLU A 18 3.561 -2.023 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.589 -1.939 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.826 -3.079 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.432 -1.296 -4.188 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.494 -0.197 -3.196 1.00 0.00 H new ATOM 274 N SER A 19 6.085 -4.018 -4.710 1.00 0.00 N ATOM 275 CA SER A 19 7.077 -4.421 -5.619 1.00 0.00 C ATOM 276 C SER A 19 7.049 -5.928 -5.751 1.00 0.00 C ATOM 277 O SER A 19 6.871 -6.635 -4.759 1.00 0.00 O ATOM 278 CB SER A 19 8.430 -3.929 -5.090 1.00 0.00 C ATOM 279 OG SER A 19 8.521 -2.518 -5.105 1.00 0.00 O ATOM 0 H SER A 19 6.189 -4.427 -3.782 1.00 0.00 H new ATOM 0 HA SER A 19 6.905 -3.997 -6.608 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.575 -4.291 -4.072 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.232 -4.351 -5.696 1.00 0.00 H new ATOM 0 HG SER A 19 8.364 -2.170 -4.202 1.00 0.00 H new ATOM 285 N ALA A 20 7.229 -6.418 -6.966 1.00 0.00 N ATOM 286 CA ALA A 20 7.196 -7.856 -7.252 1.00 0.00 C ATOM 287 C ALA A 20 8.336 -8.606 -6.561 1.00 0.00 C ATOM 288 O ALA A 20 8.257 -9.796 -6.352 1.00 0.00 O ATOM 289 CB ALA A 20 7.233 -8.095 -8.754 1.00 0.00 C ATOM 0 H ALA A 20 7.402 -5.837 -7.786 1.00 0.00 H new ATOM 0 HA ALA A 20 6.262 -8.249 -6.850 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.208 -9.166 -8.953 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.370 -7.619 -9.219 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.148 -7.671 -9.168 1.00 0.00 H new ATOM 295 N ALA A 21 9.380 -7.883 -6.193 1.00 0.00 N ATOM 296 CA ALA A 21 10.531 -8.476 -5.522 1.00 0.00 C ATOM 297 C ALA A 21 10.342 -8.472 -4.003 1.00 0.00 C ATOM 298 O ALA A 21 11.226 -8.869 -3.262 1.00 0.00 O ATOM 299 CB ALA A 21 11.801 -7.727 -5.904 1.00 0.00 C ATOM 0 H ALA A 21 9.457 -6.878 -6.348 1.00 0.00 H new ATOM 0 HA ALA A 21 10.622 -9.513 -5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.655 -8.177 -5.398 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.947 -7.784 -6.983 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.711 -6.683 -5.605 1.00 0.00 H new ATOM 305 N LEU A 22 9.190 -8.005 -3.559 1.00 0.00 N ATOM 306 CA LEU A 22 8.878 -7.953 -2.138 1.00 0.00 C ATOM 307 C LEU A 22 7.582 -8.689 -1.865 1.00 0.00 C ATOM 308 O LEU A 22 7.475 -9.450 -0.916 1.00 0.00 O ATOM 309 CB LEU A 22 8.762 -6.499 -1.644 1.00 0.00 C ATOM 310 CG LEU A 22 10.026 -5.629 -1.730 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.730 -4.222 -1.242 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.162 -6.238 -0.916 1.00 0.00 C ATOM 0 H LEU A 22 8.448 -7.653 -4.165 1.00 0.00 H new ATOM 0 HA LEU A 22 9.693 -8.434 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.974 -6.009 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.435 -6.520 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 22 10.338 -5.584 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.634 -3.616 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.950 -3.779 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.393 -4.260 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.045 -5.604 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.860 -6.315 0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.394 -7.231 -1.301 1.00 0.00 H new ATOM 324 N GLY A 23 6.598 -8.451 -2.704 1.00 0.00 N ATOM 325 CA GLY A 23 5.335 -9.086 -2.535 1.00 0.00 C ATOM 326 C GLY A 23 4.395 -8.207 -1.768 1.00 0.00 C ATOM 327 O GLY A 23 4.485 -6.970 -1.839 1.00 0.00 O ATOM 0 H GLY A 23 6.660 -7.822 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.907 -9.320 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.466 -10.032 -2.009 1.00 0.00 H new ATOM 331 N TRP A 24 3.496 -8.830 -1.073 1.00 0.00 N ATOM 332 CA TRP A 24 2.524 -8.165 -0.248 1.00 0.00 C ATOM 333 C TRP A 24 3.168 -7.618 1.002 1.00 0.00 C ATOM 334 O TRP A 24 3.562 -8.369 1.890 1.00 0.00 O ATOM 335 CB TRP A 24 1.406 -9.141 0.113 1.00 0.00 C ATOM 336 CG TRP A 24 0.664 -9.616 -1.085 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.914 -10.732 -1.832 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.429 -8.959 -1.693 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.018 -10.807 -2.867 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.816 -9.724 -2.806 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.120 -7.794 -1.398 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.871 -9.353 -3.630 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.157 -7.427 -2.211 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.526 -8.202 -3.318 1.00 0.00 C ATOM 0 H TRP A 24 3.412 -9.846 -1.060 1.00 0.00 H new ATOM 0 HA TRP A 24 2.104 -7.327 -0.805 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.829 -9.997 0.639 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.712 -8.657 0.800 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.699 -11.447 -1.637 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.021 -11.548 -3.567 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.846 -7.190 -0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.159 -9.952 -4.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.703 -6.521 -1.995 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.349 -7.879 -3.938 1.00 0.00 H new ATOM 355 N VAL A 25 3.293 -6.327 1.055 1.00 0.00 N ATOM 356 CA VAL A 25 3.884 -5.680 2.180 1.00 0.00 C ATOM 357 C VAL A 25 2.825 -4.909 2.938 1.00 0.00 C ATOM 358 O VAL A 25 1.718 -4.680 2.434 1.00 0.00 O ATOM 359 CB VAL A 25 5.065 -4.736 1.786 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.200 -5.523 1.146 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.603 -3.620 0.856 1.00 0.00 C ATOM 0 H VAL A 25 2.987 -5.694 0.317 1.00 0.00 H new ATOM 0 HA VAL A 25 4.306 -6.458 2.817 1.00 0.00 H new ATOM 0 HB VAL A 25 5.434 -4.277 2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.010 -4.843 0.881 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.568 -6.269 1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.836 -6.021 0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.451 -2.983 0.603 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.190 -4.053 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.838 -3.025 1.354 1.00 0.00 H new ATOM 371 N ARG A 26 3.155 -4.524 4.129 1.00 0.00 N ATOM 372 CA ARG A 26 2.258 -3.792 4.972 1.00 0.00 C ATOM 373 C ARG A 26 2.308 -2.327 4.586 1.00 0.00 C ATOM 374 O ARG A 26 3.381 -1.706 4.574 1.00 0.00 O ATOM 375 CB ARG A 26 2.675 -3.983 6.410 1.00 0.00 C ATOM 376 CG ARG A 26 1.812 -3.307 7.452 1.00 0.00 C ATOM 377 CD ARG A 26 2.424 -3.524 8.822 1.00 0.00 C ATOM 378 NE ARG A 26 1.722 -2.808 9.897 1.00 0.00 N ATOM 379 CZ ARG A 26 2.296 -1.840 10.639 1.00 0.00 C ATOM 380 NH1 ARG A 26 3.440 -1.286 10.236 1.00 0.00 N ATOM 381 NH2 ARG A 26 1.684 -1.385 11.742 1.00 0.00 N ATOM 0 H ARG A 26 4.065 -4.710 4.551 1.00 0.00 H new ATOM 0 HA ARG A 26 1.236 -4.151 4.852 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.694 -5.052 6.622 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.696 -3.618 6.522 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.733 -2.241 7.240 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.801 -3.713 7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.424 -4.591 9.046 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.465 -3.202 8.801 1.00 0.00 H new ATOM 0 HE ARG A 26 0.752 -3.056 10.091 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.878 -1.595 9.368 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.877 -0.553 10.795 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.782 -1.771 12.021 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.120 -0.652 12.302 1.00 0.00 H new ATOM 395 N ALA A 27 1.177 -1.793 4.277 1.00 0.00 N ATOM 396 CA ALA A 27 1.076 -0.430 3.831 1.00 0.00 C ATOM 397 C ALA A 27 -0.159 0.227 4.407 1.00 0.00 C ATOM 398 O ALA A 27 -1.051 -0.449 4.933 1.00 0.00 O ATOM 399 CB ALA A 27 1.044 -0.378 2.305 1.00 0.00 C ATOM 0 H ALA A 27 0.285 -2.286 4.324 1.00 0.00 H new ATOM 0 HA ALA A 27 1.951 0.117 4.183 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.967 0.659 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.958 -0.818 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.183 -0.938 1.940 1.00 0.00 H new ATOM 405 N ARG A 28 -0.187 1.531 4.370 1.00 0.00 N ATOM 406 CA ARG A 28 -1.344 2.289 4.809 1.00 0.00 C ATOM 407 C ARG A 28 -1.811 3.173 3.723 1.00 0.00 C ATOM 408 O ARG A 28 -0.997 3.787 3.034 1.00 0.00 O ATOM 409 CB ARG A 28 -1.101 3.142 6.076 1.00 0.00 C ATOM 410 CG ARG A 28 -1.251 2.405 7.394 1.00 0.00 C ATOM 411 CD ARG A 28 -0.155 1.399 7.620 1.00 0.00 C ATOM 412 NE ARG A 28 1.138 2.041 7.865 1.00 0.00 N ATOM 413 CZ ARG A 28 2.295 1.383 7.917 1.00 0.00 C ATOM 414 NH1 ARG A 28 2.372 0.148 7.433 1.00 0.00 N ATOM 415 NH2 ARG A 28 3.385 1.981 8.383 1.00 0.00 N ATOM 0 H ARG A 28 0.587 2.105 4.036 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.099 1.546 5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.096 3.560 6.025 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.796 3.982 6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.252 3.126 8.212 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.215 1.898 7.415 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.413 0.767 8.470 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.077 0.747 6.750 1.00 0.00 H new ATOM 0 HE ARG A 28 1.154 3.051 8.004 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.548 -0.292 7.024 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.256 -0.360 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.339 2.948 8.703 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.269 1.473 8.421 1.00 0.00 H new ATOM 429 N VAL A 29 -3.100 3.218 3.549 1.00 0.00 N ATOM 430 CA VAL A 29 -3.712 4.111 2.598 1.00 0.00 C ATOM 431 C VAL A 29 -3.587 5.507 3.149 1.00 0.00 C ATOM 432 O VAL A 29 -4.111 5.802 4.206 1.00 0.00 O ATOM 433 CB VAL A 29 -5.211 3.771 2.365 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.819 4.674 1.295 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.393 2.305 1.987 1.00 0.00 C ATOM 0 H VAL A 29 -3.762 2.636 4.063 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.210 4.014 1.635 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.736 3.949 3.304 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.868 4.414 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.743 5.714 1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.281 4.539 0.357 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.452 2.098 1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.843 2.095 1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.015 1.673 2.790 1.00 0.00 H new ATOM 445 N ILE A 30 -2.843 6.337 2.471 1.00 0.00 N ATOM 446 CA ILE A 30 -2.647 7.693 2.920 1.00 0.00 C ATOM 447 C ILE A 30 -3.775 8.519 2.489 1.00 0.00 C ATOM 448 O ILE A 30 -4.252 9.362 3.237 1.00 0.00 O ATOM 449 CB ILE A 30 -1.309 8.333 2.440 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.105 7.515 2.911 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.183 9.784 2.937 1.00 0.00 C ATOM 452 CD1 ILE A 30 1.226 8.106 2.486 1.00 0.00 C ATOM 0 H ILE A 30 -2.361 6.100 1.604 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.589 7.652 4.008 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.321 8.336 1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.130 7.438 3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.187 6.502 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.241 10.207 2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.012 10.375 2.548 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.206 9.799 4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.037 7.477 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.270 8.158 1.398 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.328 9.109 2.901 1.00 0.00 H new ATOM 464 N ARG A 31 -4.216 8.306 1.292 1.00 0.00 N ATOM 465 CA ARG A 31 -5.212 9.065 0.800 1.00 0.00 C ATOM 466 C ARG A 31 -5.856 8.373 -0.342 1.00 0.00 C ATOM 467 O ARG A 31 -5.254 7.517 -1.006 1.00 0.00 O ATOM 468 CB ARG A 31 -4.563 10.313 0.403 1.00 0.00 C ATOM 469 CG ARG A 31 -4.220 10.492 -1.063 1.00 0.00 C ATOM 470 CD ARG A 31 -3.313 11.686 -1.323 1.00 0.00 C ATOM 471 NE ARG A 31 -2.090 11.652 -0.440 1.00 0.00 N ATOM 472 CZ ARG A 31 -0.776 11.468 -0.821 1.00 0.00 C ATOM 473 NH1 ARG A 31 -0.419 11.407 -2.097 1.00 0.00 N ATOM 474 NH2 ARG A 31 0.181 11.367 0.095 1.00 0.00 N ATOM 0 H ARG A 31 -3.864 7.586 0.660 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.009 9.253 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.212 11.138 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.642 10.410 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.734 9.588 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.141 10.612 -1.633 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.008 11.692 -2.369 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.865 12.609 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.254 11.780 0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.124 11.497 -2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.560 11.270 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.053 11.425 1.086 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.150 11.231 -0.193 1.00 0.00 H new ATOM 488 N VAL A 32 -7.019 8.765 -0.575 1.00 0.00 N ATOM 489 CA VAL A 32 -7.816 8.196 -1.622 1.00 0.00 C ATOM 490 C VAL A 32 -8.012 9.195 -2.751 1.00 0.00 C ATOM 491 O VAL A 32 -8.505 10.302 -2.558 1.00 0.00 O ATOM 492 CB VAL A 32 -9.167 7.593 -1.098 1.00 0.00 C ATOM 493 CG1 VAL A 32 -10.012 8.629 -0.361 1.00 0.00 C ATOM 494 CG2 VAL A 32 -9.964 6.943 -2.226 1.00 0.00 C ATOM 0 H VAL A 32 -7.484 9.505 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.266 7.347 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.905 6.817 -0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.937 8.166 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.456 9.009 0.496 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.248 9.453 -1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.893 6.536 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.192 7.689 -2.987 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.377 6.139 -2.670 1.00 0.00 H new ATOM 504 N LYS A 33 -7.494 8.836 -3.885 1.00 0.00 N ATOM 505 CA LYS A 33 -7.610 9.593 -5.071 1.00 0.00 C ATOM 506 C LYS A 33 -8.280 8.816 -6.120 1.00 0.00 C ATOM 507 O LYS A 33 -8.364 7.589 -6.054 1.00 0.00 O ATOM 508 CB LYS A 33 -6.253 9.888 -5.523 1.00 0.00 C ATOM 509 CG LYS A 33 -5.703 11.182 -5.048 1.00 0.00 C ATOM 510 CD LYS A 33 -4.223 11.139 -5.148 1.00 0.00 C ATOM 511 CE LYS A 33 -3.630 12.533 -5.327 1.00 0.00 C ATOM 512 NZ LYS A 33 -4.192 13.241 -6.527 1.00 0.00 N ATOM 0 H LYS A 33 -6.961 7.974 -4.003 1.00 0.00 H new ATOM 0 HA LYS A 33 -8.190 10.496 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.593 9.086 -5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.240 9.882 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.098 12.002 -5.647 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.006 11.365 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.811 10.680 -4.249 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.933 10.509 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.825 13.126 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.547 12.455 -5.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.503 13.940 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.388 12.549 -7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.074 13.725 -6.263 1.00 0.00 H new ATOM 526 N SER A 34 -8.695 9.505 -7.101 1.00 0.00 N ATOM 527 CA SER A 34 -9.333 8.907 -8.179 1.00 0.00 C ATOM 528 C SER A 34 -8.326 8.631 -9.300 1.00 0.00 C ATOM 529 O SER A 34 -7.142 8.981 -9.173 1.00 0.00 O ATOM 530 CB SER A 34 -10.509 9.759 -8.607 1.00 0.00 C ATOM 531 OG SER A 34 -10.121 11.132 -8.634 1.00 0.00 O ATOM 0 H SER A 34 -8.596 10.518 -7.173 1.00 0.00 H new ATOM 0 HA SER A 34 -9.739 7.936 -7.895 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.856 9.449 -9.593 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.342 9.620 -7.918 1.00 0.00 H new ATOM 0 HG SER A 34 -10.883 11.682 -8.913 1.00 0.00 H new ATOM 537 N GLY A 35 -8.769 7.954 -10.355 1.00 0.00 N ATOM 538 CA GLY A 35 -7.867 7.577 -11.434 1.00 0.00 C ATOM 539 C GLY A 35 -7.067 6.354 -11.043 1.00 0.00 C ATOM 540 O GLY A 35 -6.180 5.888 -11.775 1.00 0.00 O ATOM 0 H GLY A 35 -9.737 7.659 -10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.437 7.373 -12.340 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.194 8.404 -11.661 1.00 0.00 H new ATOM 544 N GLY A 36 -7.410 5.818 -9.885 1.00 0.00 N ATOM 545 CA GLY A 36 -6.699 4.720 -9.326 1.00 0.00 C ATOM 546 C GLY A 36 -5.418 5.190 -8.690 1.00 0.00 C ATOM 547 O GLY A 36 -4.475 4.440 -8.570 1.00 0.00 O ATOM 0 H GLY A 36 -8.193 6.144 -9.318 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.319 4.219 -8.582 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.479 3.988 -10.103 1.00 0.00 H new ATOM 551 N ARG A 37 -5.399 6.450 -8.273 1.00 0.00 N ATOM 552 CA ARG A 37 -4.232 7.044 -7.645 1.00 0.00 C ATOM 553 C ARG A 37 -4.376 6.962 -6.169 1.00 0.00 C ATOM 554 O ARG A 37 -4.034 7.879 -5.418 1.00 0.00 O ATOM 555 CB ARG A 37 -4.061 8.443 -8.111 1.00 0.00 C ATOM 556 CG ARG A 37 -2.585 8.876 -8.367 1.00 0.00 C ATOM 557 CD ARG A 37 -1.711 8.687 -7.122 1.00 0.00 C ATOM 558 NE ARG A 37 -0.332 9.243 -7.238 1.00 0.00 N ATOM 559 CZ ARG A 37 0.576 9.253 -6.213 1.00 0.00 C ATOM 560 NH1 ARG A 37 0.418 8.463 -5.170 1.00 0.00 N ATOM 561 NH2 ARG A 37 1.686 9.983 -6.280 1.00 0.00 N ATOM 0 H ARG A 37 -6.192 7.085 -8.362 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.333 6.497 -7.928 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.628 8.575 -9.033 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.497 9.113 -7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.173 8.294 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.561 9.922 -8.672 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.207 9.156 -6.272 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.641 7.622 -6.902 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.048 9.639 -8.134 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.386 7.837 -5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.100 8.477 -4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.874 10.550 -7.107 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.349 9.976 -5.505 1.00 0.00 H new ATOM 575 N VAL A 38 -4.850 5.858 -5.775 1.00 0.00 N ATOM 576 CA VAL A 38 -4.992 5.534 -4.396 1.00 0.00 C ATOM 577 C VAL A 38 -3.627 5.392 -3.791 1.00 0.00 C ATOM 578 O VAL A 38 -2.799 4.575 -4.220 1.00 0.00 O ATOM 579 CB VAL A 38 -5.895 4.309 -4.111 1.00 0.00 C ATOM 580 CG1 VAL A 38 -7.345 4.672 -4.340 1.00 0.00 C ATOM 581 CG2 VAL A 38 -5.522 3.113 -4.971 1.00 0.00 C ATOM 0 H VAL A 38 -5.164 5.122 -6.408 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.525 6.357 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.745 4.027 -3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.974 3.805 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.626 5.487 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.482 4.986 -5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.181 2.277 -4.737 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.627 3.375 -6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.489 2.828 -4.770 1.00 0.00 H new ATOM 591 N VAL A 39 -3.381 6.237 -2.867 1.00 0.00 N ATOM 592 CA VAL A 39 -2.102 6.382 -2.293 1.00 0.00 C ATOM 593 C VAL A 39 -1.954 5.529 -1.091 1.00 0.00 C ATOM 594 O VAL A 39 -2.765 5.597 -0.172 1.00 0.00 O ATOM 595 CB VAL A 39 -1.892 7.834 -1.884 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.567 8.023 -1.206 1.00 0.00 C ATOM 597 CG2 VAL A 39 -2.023 8.745 -3.078 1.00 0.00 C ATOM 0 H VAL A 39 -4.084 6.865 -2.477 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.363 6.079 -3.035 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.669 8.097 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.447 9.070 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.524 7.401 -0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.234 7.735 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.870 9.778 -2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.275 8.477 -3.824 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.019 8.640 -3.508 1.00 0.00 H new ATOM 607 N VAL A 40 -0.919 4.775 -1.078 1.00 0.00 N ATOM 608 CA VAL A 40 -0.583 3.969 0.031 1.00 0.00 C ATOM 609 C VAL A 40 0.904 4.110 0.215 1.00 0.00 C ATOM 610 O VAL A 40 1.618 4.463 -0.740 1.00 0.00 O ATOM 611 CB VAL A 40 -0.943 2.452 -0.169 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.442 2.225 -0.275 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.257 1.889 -1.396 1.00 0.00 C ATOM 0 H VAL A 40 -0.267 4.700 -1.858 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.155 4.299 0.899 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.585 1.929 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.640 1.162 -0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.928 2.570 0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.835 2.780 -1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.523 0.838 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.577 2.443 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.823 1.980 -1.283 1.00 0.00 H new ATOM 623 N GLN A 41 1.358 3.897 1.395 1.00 0.00 N ATOM 624 CA GLN A 41 2.759 3.958 1.668 1.00 0.00 C ATOM 625 C GLN A 41 3.164 2.759 2.471 1.00 0.00 C ATOM 626 O GLN A 41 2.543 2.452 3.511 1.00 0.00 O ATOM 627 CB GLN A 41 3.111 5.244 2.406 1.00 0.00 C ATOM 628 CG GLN A 41 4.579 5.399 2.777 1.00 0.00 C ATOM 629 CD GLN A 41 4.839 6.649 3.576 1.00 0.00 C ATOM 630 OE1 GLN A 41 5.102 7.701 3.035 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.785 6.531 4.874 1.00 0.00 N ATOM 0 H GLN A 41 0.776 3.675 2.203 1.00 0.00 H new ATOM 0 HA GLN A 41 3.305 3.957 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.818 6.091 1.786 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.515 5.295 3.317 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.900 4.530 3.352 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.181 5.420 1.868 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.560 5.630 5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.967 7.340 5.468 1.00 0.00 H new ATOM 640 N SER A 42 4.154 2.070 1.979 1.00 0.00 N ATOM 641 CA SER A 42 4.719 0.919 2.654 1.00 0.00 C ATOM 642 C SER A 42 5.512 1.379 3.877 1.00 0.00 C ATOM 643 O SER A 42 5.895 2.560 3.966 1.00 0.00 O ATOM 644 CB SER A 42 5.643 0.164 1.695 1.00 0.00 C ATOM 645 OG SER A 42 4.971 -0.286 0.556 1.00 0.00 O ATOM 0 H SER A 42 4.602 2.288 1.089 1.00 0.00 H new ATOM 0 HA SER A 42 3.914 0.258 2.975 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.464 0.816 1.396 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.084 -0.687 2.214 1.00 0.00 H new ATOM 0 HG SER A 42 5.596 -0.326 -0.198 1.00 0.00 H new ATOM 651 N ASP A 43 5.784 0.455 4.802 1.00 0.00 N ATOM 652 CA ASP A 43 6.568 0.763 6.025 1.00 0.00 C ATOM 653 C ASP A 43 7.969 1.295 5.737 1.00 0.00 C ATOM 654 O ASP A 43 8.598 1.888 6.593 1.00 0.00 O ATOM 655 CB ASP A 43 6.645 -0.419 7.012 1.00 0.00 C ATOM 656 CG ASP A 43 5.440 -0.513 7.913 1.00 0.00 C ATOM 657 OD1 ASP A 43 4.546 -1.362 7.692 1.00 0.00 O ATOM 658 OD2 ASP A 43 5.316 0.293 8.847 1.00 0.00 O ATOM 0 H ASP A 43 5.478 -0.516 4.737 1.00 0.00 H new ATOM 0 HA ASP A 43 6.004 1.565 6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.746 -1.348 6.451 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.542 -0.317 7.623 1.00 0.00 H new ATOM 663 N GLN A 44 8.431 1.124 4.513 1.00 0.00 N ATOM 664 CA GLN A 44 9.747 1.599 4.127 1.00 0.00 C ATOM 665 C GLN A 44 9.684 3.060 3.644 1.00 0.00 C ATOM 666 O GLN A 44 10.620 3.551 3.030 1.00 0.00 O ATOM 667 CB GLN A 44 10.393 0.699 3.047 1.00 0.00 C ATOM 668 CG GLN A 44 10.568 -0.771 3.447 1.00 0.00 C ATOM 669 CD GLN A 44 9.305 -1.614 3.278 1.00 0.00 C ATOM 670 OE1 GLN A 44 8.547 -1.366 2.227 1.00 0.00 O flip ATOM 671 NE2 GLN A 44 9.056 -2.528 4.037 1.00 0.00 N flip ATOM 0 H GLN A 44 7.914 0.659 3.767 1.00 0.00 H new ATOM 0 HA GLN A 44 10.378 1.552 5.015 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.782 0.744 2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.370 1.109 2.791 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.367 -1.208 2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.888 -0.818 4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 44 9.657 -2.700 4.843 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.246 -3.124 3.869 1.00 0.00 H new ATOM 680 N GLY A 45 8.554 3.723 3.910 1.00 0.00 N ATOM 681 CA GLY A 45 8.387 5.140 3.588 1.00 0.00 C ATOM 682 C GLY A 45 8.310 5.405 2.105 1.00 0.00 C ATOM 683 O GLY A 45 8.808 6.405 1.611 1.00 0.00 O ATOM 0 H GLY A 45 7.739 3.296 4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.479 5.510 4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.220 5.703 4.009 1.00 0.00 H new ATOM 687 N ARG A 46 7.700 4.502 1.403 1.00 0.00 N ATOM 688 CA ARG A 46 7.564 4.585 0.007 1.00 0.00 C ATOM 689 C ARG A 46 6.110 4.757 -0.365 1.00 0.00 C ATOM 690 O ARG A 46 5.306 3.848 -0.139 1.00 0.00 O ATOM 691 CB ARG A 46 8.149 3.311 -0.565 1.00 0.00 C ATOM 692 CG ARG A 46 9.641 3.292 -0.538 1.00 0.00 C ATOM 693 CD ARG A 46 10.182 1.887 -0.505 1.00 0.00 C ATOM 694 NE ARG A 46 9.846 1.065 -1.669 1.00 0.00 N ATOM 695 CZ ARG A 46 10.694 0.767 -2.670 1.00 0.00 C ATOM 696 NH1 ARG A 46 11.848 1.441 -2.808 1.00 0.00 N ATOM 697 NH2 ARG A 46 10.383 -0.187 -3.524 1.00 0.00 N ATOM 0 H ARG A 46 7.276 3.668 1.810 1.00 0.00 H new ATOM 0 HA ARG A 46 8.090 5.449 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.770 2.458 -0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.808 3.191 -1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.027 3.810 -1.416 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.996 3.839 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.267 1.934 -0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.808 1.391 0.391 1.00 0.00 H new ATOM 0 HE ARG A 46 8.899 0.691 -1.725 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.086 2.184 -2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.486 1.209 -3.569 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.504 -0.694 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.021 -0.418 -4.285 1.00 0.00 H new ATOM 711 N GLU A 47 5.765 5.948 -0.833 1.00 0.00 N ATOM 712 CA GLU A 47 4.422 6.236 -1.309 1.00 0.00 C ATOM 713 C GLU A 47 4.341 5.780 -2.754 1.00 0.00 C ATOM 714 O GLU A 47 5.301 5.947 -3.515 1.00 0.00 O ATOM 715 CB GLU A 47 4.114 7.758 -1.298 1.00 0.00 C ATOM 716 CG GLU A 47 2.677 8.046 -1.734 1.00 0.00 C ATOM 717 CD GLU A 47 2.377 9.456 -2.246 1.00 0.00 C ATOM 718 OE1 GLU A 47 2.160 10.384 -1.427 1.00 0.00 O ATOM 719 OE2 GLU A 47 2.217 9.616 -3.495 1.00 0.00 O ATOM 0 H GLU A 47 6.407 6.739 -0.893 1.00 0.00 H new ATOM 0 HA GLU A 47 3.712 5.728 -0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.277 8.155 -0.296 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.807 8.275 -1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.412 7.337 -2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.019 7.846 -0.888 1.00 0.00 H new ATOM 726 N PHE A 48 3.236 5.212 -3.123 1.00 0.00 N ATOM 727 CA PHE A 48 3.010 4.797 -4.476 1.00 0.00 C ATOM 728 C PHE A 48 1.535 4.756 -4.759 1.00 0.00 C ATOM 729 O PHE A 48 0.710 4.892 -3.841 1.00 0.00 O ATOM 730 CB PHE A 48 3.702 3.441 -4.795 1.00 0.00 C ATOM 731 CG PHE A 48 3.411 2.332 -3.818 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.047 2.310 -2.597 1.00 0.00 C ATOM 733 CD2 PHE A 48 2.521 1.318 -4.121 1.00 0.00 C ATOM 734 CE1 PHE A 48 3.810 1.321 -1.693 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.279 0.310 -3.209 1.00 0.00 C ATOM 736 CZ PHE A 48 2.930 0.319 -1.985 1.00 0.00 C ATOM 0 H PHE A 48 2.458 5.021 -2.491 1.00 0.00 H new ATOM 0 HA PHE A 48 3.467 5.531 -5.139 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.394 3.118 -5.790 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.780 3.600 -4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.748 3.094 -2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.013 1.314 -5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.320 1.329 -0.741 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.585 -0.482 -3.448 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.742 -0.464 -1.265 1.00 0.00 H new ATOM 746 N THR A 49 1.204 4.616 -6.005 1.00 0.00 N ATOM 747 CA THR A 49 -0.151 4.532 -6.417 1.00 0.00 C ATOM 748 C THR A 49 -0.484 3.065 -6.580 1.00 0.00 C ATOM 749 O THR A 49 0.226 2.325 -7.267 1.00 0.00 O ATOM 750 CB THR A 49 -0.402 5.354 -7.732 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.769 5.318 -8.135 1.00 0.00 O ATOM 752 CG2 THR A 49 0.497 4.920 -8.890 1.00 0.00 C ATOM 0 H THR A 49 1.878 4.557 -6.768 1.00 0.00 H new ATOM 0 HA THR A 49 -0.809 4.975 -5.669 1.00 0.00 H new ATOM 0 HB THR A 49 -0.141 6.382 -7.481 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.854 5.689 -9.038 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.275 5.525 -9.769 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.542 5.055 -8.610 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.316 3.870 -9.117 1.00 0.00 H new ATOM 760 N ALA A 50 -1.503 2.634 -5.922 1.00 0.00 N ATOM 761 CA ALA A 50 -1.842 1.247 -5.948 1.00 0.00 C ATOM 762 C ALA A 50 -3.025 1.003 -6.850 1.00 0.00 C ATOM 763 O ALA A 50 -3.688 1.933 -7.288 1.00 0.00 O ATOM 764 CB ALA A 50 -2.116 0.750 -4.542 1.00 0.00 C ATOM 0 H ALA A 50 -2.119 3.219 -5.358 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.997 0.688 -6.351 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.373 -0.309 -4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.227 0.889 -3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.945 1.312 -4.113 1.00 0.00 H new ATOM 770 N ARG A 51 -3.264 -0.234 -7.159 1.00 0.00 N ATOM 771 CA ARG A 51 -4.407 -0.608 -7.939 1.00 0.00 C ATOM 772 C ARG A 51 -5.195 -1.585 -7.107 1.00 0.00 C ATOM 773 O ARG A 51 -4.610 -2.259 -6.277 1.00 0.00 O ATOM 774 CB ARG A 51 -3.987 -1.225 -9.290 1.00 0.00 C ATOM 775 CG ARG A 51 -3.143 -0.293 -10.175 1.00 0.00 C ATOM 776 CD ARG A 51 -3.897 0.986 -10.543 1.00 0.00 C ATOM 777 NE ARG A 51 -3.071 1.916 -11.340 1.00 0.00 N ATOM 778 CZ ARG A 51 -3.490 3.109 -11.820 1.00 0.00 C ATOM 779 NH1 ARG A 51 -4.758 3.484 -11.665 1.00 0.00 N ATOM 780 NH2 ARG A 51 -2.640 3.906 -12.472 1.00 0.00 N ATOM 0 H ARG A 51 -2.672 -1.016 -6.878 1.00 0.00 H new ATOM 0 HA ARG A 51 -5.012 0.265 -8.184 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.421 -2.137 -9.100 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.883 -1.515 -9.838 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.222 -0.033 -9.653 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.856 -0.819 -11.085 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.794 0.727 -11.106 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.226 1.486 -9.632 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.111 1.637 -11.544 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.416 2.871 -11.183 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.072 4.384 -12.028 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.672 3.616 -12.609 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.959 4.805 -12.833 1.00 0.00 H new ATOM 794 N GLY A 52 -6.498 -1.675 -7.332 1.00 0.00 N ATOM 795 CA GLY A 52 -7.377 -2.517 -6.493 1.00 0.00 C ATOM 796 C GLY A 52 -7.006 -3.995 -6.444 1.00 0.00 C ATOM 797 O GLY A 52 -7.392 -4.697 -5.534 1.00 0.00 O ATOM 0 H GLY A 52 -6.981 -1.182 -8.083 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.369 -2.123 -5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.399 -2.427 -6.861 1.00 0.00 H new ATOM 801 N ASN A 53 -6.254 -4.461 -7.410 1.00 0.00 N ATOM 802 CA ASN A 53 -5.842 -5.861 -7.431 1.00 0.00 C ATOM 803 C ASN A 53 -4.523 -6.048 -6.710 1.00 0.00 C ATOM 804 O ASN A 53 -4.080 -7.160 -6.485 1.00 0.00 O ATOM 805 CB ASN A 53 -5.752 -6.397 -8.865 1.00 0.00 C ATOM 806 CG ASN A 53 -7.098 -6.444 -9.578 1.00 0.00 C ATOM 807 OD1 ASN A 53 -8.164 -6.709 -8.850 1.00 0.00 O flip ATOM 808 ND2 ASN A 53 -7.174 -6.254 -10.776 1.00 0.00 N flip ATOM 0 H ASN A 53 -5.911 -3.903 -8.192 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.606 -6.435 -6.906 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.068 -5.771 -9.437 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.325 -7.400 -8.844 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -6.332 -6.051 -11.315 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.080 -6.298 -11.243 1.00 0.00 H new ATOM 815 N GLN A 54 -3.911 -4.943 -6.334 1.00 0.00 N ATOM 816 CA GLN A 54 -2.655 -4.969 -5.639 1.00 0.00 C ATOM 817 C GLN A 54 -2.888 -4.659 -4.179 1.00 0.00 C ATOM 818 O GLN A 54 -1.945 -4.597 -3.401 1.00 0.00 O ATOM 819 CB GLN A 54 -1.712 -3.916 -6.210 1.00 0.00 C ATOM 820 CG GLN A 54 -1.439 -4.037 -7.695 1.00 0.00 C ATOM 821 CD GLN A 54 -0.430 -3.013 -8.194 1.00 0.00 C ATOM 822 OE1 GLN A 54 0.569 -2.702 -7.390 1.00 0.00 O flip ATOM 823 NE2 GLN A 54 -0.528 -2.546 -9.321 1.00 0.00 N flip ATOM 0 H GLN A 54 -4.276 -4.006 -6.505 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.211 -5.958 -5.756 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.131 -2.929 -6.012 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.763 -3.972 -5.676 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.070 -5.039 -7.911 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.374 -3.916 -8.243 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.314 -2.809 -9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.176 -1.894 -9.666 1.00 0.00 H new ATOM 832 N VAL A 55 -4.142 -4.455 -3.812 1.00 0.00 N ATOM 833 CA VAL A 55 -4.482 -4.092 -2.450 1.00 0.00 C ATOM 834 C VAL A 55 -5.422 -5.086 -1.898 1.00 0.00 C ATOM 835 O VAL A 55 -6.388 -5.489 -2.546 1.00 0.00 O ATOM 836 CB VAL A 55 -5.137 -2.681 -2.322 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.345 -2.279 -0.861 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.360 -1.618 -3.069 1.00 0.00 C ATOM 0 H VAL A 55 -4.941 -4.535 -4.441 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.542 -4.069 -1.898 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.119 -2.756 -2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.803 -1.291 -0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.998 -3.003 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.383 -2.256 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.855 -0.654 -2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.348 -1.558 -2.668 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.317 -1.875 -4.127 1.00 0.00 H new ATOM 848 N ARG A 56 -5.130 -5.501 -0.723 1.00 0.00 N ATOM 849 CA ARG A 56 -5.917 -6.398 -0.032 1.00 0.00 C ATOM 850 C ARG A 56 -6.012 -5.961 1.380 1.00 0.00 C ATOM 851 O ARG A 56 -5.025 -5.553 1.987 1.00 0.00 O ATOM 852 CB ARG A 56 -5.291 -7.748 -0.104 1.00 0.00 C ATOM 853 CG ARG A 56 -5.329 -8.364 -1.483 1.00 0.00 C ATOM 854 CD ARG A 56 -6.693 -8.935 -1.799 1.00 0.00 C ATOM 855 NE ARG A 56 -7.128 -9.841 -0.731 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.386 -10.157 -0.421 1.00 0.00 C ATOM 857 NH1 ARG A 56 -9.411 -9.758 -1.166 1.00 0.00 N ATOM 858 NH2 ARG A 56 -8.613 -10.857 0.633 1.00 0.00 N ATOM 0 H ARG A 56 -4.299 -5.202 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.915 -6.440 -0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.254 -7.675 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.800 -8.412 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.068 -7.611 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.579 -9.152 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.415 -8.126 -1.915 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.659 -9.471 -2.748 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.395 -10.273 -0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.246 -9.194 -2.000 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.363 -10.015 -0.904 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.836 -11.163 1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.570 -11.107 0.883 1.00 0.00 H new ATOM 872 N LEU A 57 -7.185 -6.007 1.878 1.00 0.00 N ATOM 873 CA LEU A 57 -7.453 -5.723 3.269 1.00 0.00 C ATOM 874 C LEU A 57 -6.890 -6.853 4.138 1.00 0.00 C ATOM 875 O LEU A 57 -6.211 -7.762 3.631 1.00 0.00 O ATOM 876 CB LEU A 57 -8.967 -5.556 3.533 1.00 0.00 C ATOM 877 CG LEU A 57 -9.839 -6.814 3.390 1.00 0.00 C ATOM 878 CD1 LEU A 57 -11.197 -6.595 4.036 1.00 0.00 C ATOM 879 CD2 LEU A 57 -10.034 -7.232 1.931 1.00 0.00 C ATOM 0 H LEU A 57 -8.016 -6.246 1.337 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.967 -4.782 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.095 -5.167 4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.349 -4.798 2.849 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.309 -7.619 3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.802 -7.495 3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -11.065 -6.374 5.095 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.700 -5.758 3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.657 -8.125 1.889 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -10.520 -6.425 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -9.064 -7.444 1.481 1.00 0.00 H new ATOM 891 N ILE A 58 -7.123 -6.789 5.426 1.00 0.00 N ATOM 892 CA ILE A 58 -6.718 -7.864 6.315 1.00 0.00 C ATOM 893 C ILE A 58 -7.580 -9.131 6.136 1.00 0.00 C ATOM 894 O ILE A 58 -8.469 -9.436 6.916 1.00 0.00 O ATOM 895 CB ILE A 58 -6.618 -7.445 7.797 1.00 0.00 C ATOM 896 CG1 ILE A 58 -7.914 -6.754 8.286 1.00 0.00 C ATOM 897 CG2 ILE A 58 -5.393 -6.555 8.012 1.00 0.00 C ATOM 898 CD1 ILE A 58 -7.906 -6.374 9.757 1.00 0.00 C ATOM 0 H ILE A 58 -7.590 -6.008 5.887 1.00 0.00 H new ATOM 0 HA ILE A 58 -5.702 -8.114 6.010 1.00 0.00 H new ATOM 0 HB ILE A 58 -6.498 -8.347 8.397 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -8.078 -5.855 7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -8.758 -7.418 8.099 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.333 -6.266 9.061 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -4.492 -7.103 7.734 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.479 -5.661 7.394 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -8.851 -5.896 10.014 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -7.776 -7.270 10.364 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -7.085 -5.683 9.950 1.00 0.00 H new ATOM 910 N GLU A 59 -7.316 -9.772 5.048 1.00 0.00 N ATOM 911 CA GLU A 59 -7.933 -10.987 4.602 1.00 0.00 C ATOM 912 C GLU A 59 -6.891 -11.626 3.674 1.00 0.00 C ATOM 913 O GLU A 59 -6.040 -12.385 4.149 1.00 0.00 O ATOM 914 CB GLU A 59 -9.242 -10.649 3.839 1.00 0.00 C ATOM 915 CG GLU A 59 -10.071 -11.848 3.366 1.00 0.00 C ATOM 916 CD GLU A 59 -11.275 -11.427 2.519 1.00 0.00 C ATOM 917 OE1 GLU A 59 -11.082 -11.166 1.283 1.00 0.00 O ATOM 918 OE2 GLU A 59 -12.387 -11.353 3.049 1.00 0.00 O ATOM 919 OXT GLU A 59 -6.783 -11.215 2.485 1.00 0.00 O ATOM 0 H GLU A 59 -6.609 -9.438 4.393 1.00 0.00 H new ATOM 0 HA GLU A 59 -8.209 -11.659 5.415 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -9.867 -10.032 4.485 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -8.987 -10.043 2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.437 -12.518 2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -10.419 -12.411 4.233 1.00 0.00 H new TER 926 GLU A 59