USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 463 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 Set 1.1: A 10 GLN : amide:sc= -7.29! C(o=-13!,f=-15!) USER MOD Set 1.2: A 42 SER OG : rot 49:sc= -5.83! USER MOD Single : A 1 THR N :NH3+ -168:sc= 0.0755 (180deg=0.049) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.6!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN :FLIP amide:sc= -2.67! C(o=-9.3!,f=-2.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -2.34! X(o=-2.3!,f=-2.1) USER MOD Single : A 12 ASN :FLIP amide:sc= -2.54! C(o=-5.4!,f=-2.5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.73 X(o=-0.73,f=-0.83) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.25 F(o=-4.3!,f=-3.2) USER MOD Single : A 24 ASN : amide:sc= -2.2! C(o=-2.2!,f=-8.5!) USER MOD Single : A 27 GLN : amide:sc= -0.281 X(o=-0.28,f=0) USER MOD Single : A 29 ASN : amide:sc=-0.00912 K(o=-0.0091,f=-1.1) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0175 F(o=-1.4!,f=-0.018) USER MOD Single : A 34 SER OG : rot 170:sc= -2.04! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -1.25! C(o=-5.3!,f=-1.2!) USER MOD Single : A 50 LYS NZ :NH3+ -152:sc= -1.11 (180deg=-2.77!) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= -0.0716 (180deg=-0.473) USER MOD Single : A 53 ASN : amide:sc= -3.39! C(o=-3.4!,f=-7.3!) USER MOD Single : A 56 GLN :FLIP amide:sc= -0.134 F(o=-3!,f=-0.13) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 20.389 -10.231 2.764 1.00 1.00 N ATOM 2 CA THR A 1 19.173 -10.715 3.463 1.00 1.00 C ATOM 3 C THR A 1 18.412 -9.542 4.067 1.00 1.00 C ATOM 4 O THR A 1 18.994 -8.678 4.694 1.00 1.00 O ATOM 5 CB THR A 1 19.565 -11.667 4.595 1.00 1.00 C ATOM 6 OG1 THR A 1 20.093 -12.811 3.953 1.00 1.00 O ATOM 7 CG2 THR A 1 18.320 -12.178 5.334 1.00 1.00 C ATOM 0 H1 THR A 1 20.788 -11.000 2.189 1.00 1.00 H new ATOM 0 H2 THR A 1 20.140 -9.431 2.148 1.00 1.00 H new ATOM 0 H3 THR A 1 21.092 -9.922 3.465 1.00 1.00 H new ATOM 0 HA THR A 1 18.545 -11.232 2.738 1.00 1.00 H new ATOM 0 HB THR A 1 20.239 -11.162 5.287 1.00 1.00 H new ATOM 0 HG1 THR A 1 20.368 -13.467 4.627 1.00 1.00 H new ATOM 0 HG21 THR A 1 18.623 -12.853 6.134 1.00 1.00 H new ATOM 0 HG22 THR A 1 17.776 -11.334 5.758 1.00 1.00 H new ATOM 0 HG23 THR A 1 17.675 -12.711 4.635 1.00 1.00 H new ATOM 17 N ALA A 2 17.125 -9.532 3.866 1.00 1.00 N ATOM 18 CA ALA A 2 16.309 -8.425 4.423 1.00 1.00 C ATOM 19 C ALA A 2 16.954 -7.070 4.143 1.00 1.00 C ATOM 20 O ALA A 2 17.358 -6.374 5.054 1.00 1.00 O ATOM 21 CB ALA A 2 16.206 -8.617 5.942 1.00 1.00 C ATOM 0 H ALA A 2 16.607 -10.239 3.343 1.00 1.00 H new ATOM 0 HA ALA A 2 15.325 -8.443 3.954 1.00 1.00 H new ATOM 0 HB1 ALA A 2 15.609 -7.812 6.371 1.00 1.00 H new ATOM 0 HB2 ALA A 2 15.731 -9.575 6.156 1.00 1.00 H new ATOM 0 HB3 ALA A 2 17.204 -8.601 6.379 1.00 1.00 H new ATOM 27 N ASP A 3 17.039 -6.723 2.887 1.00 1.00 N ATOM 28 CA ASP A 3 17.652 -5.418 2.525 1.00 1.00 C ATOM 29 C ASP A 3 16.572 -4.357 2.320 1.00 1.00 C ATOM 30 O ASP A 3 16.627 -3.582 1.386 1.00 1.00 O ATOM 31 CB ASP A 3 18.431 -5.593 1.212 1.00 1.00 C ATOM 32 CG ASP A 3 19.367 -6.799 1.336 1.00 1.00 C ATOM 33 OD1 ASP A 3 18.878 -7.891 1.100 1.00 1.00 O ATOM 34 OD2 ASP A 3 20.519 -6.558 1.659 1.00 1.00 O ATOM 0 H ASP A 3 16.712 -7.285 2.101 1.00 1.00 H new ATOM 0 HA ASP A 3 18.313 -5.097 3.330 1.00 1.00 H new ATOM 0 HB2 ASP A 3 17.740 -5.739 0.382 1.00 1.00 H new ATOM 0 HB3 ASP A 3 19.006 -4.693 0.994 1.00 1.00 H new ATOM 39 N ASN A 4 15.609 -4.350 3.200 1.00 1.00 N ATOM 40 CA ASN A 4 14.511 -3.355 3.083 1.00 1.00 C ATOM 41 C ASN A 4 15.060 -1.948 2.863 1.00 1.00 C ATOM 42 O ASN A 4 15.998 -1.535 3.515 1.00 1.00 O ATOM 43 CB ASN A 4 13.704 -3.375 4.391 1.00 1.00 C ATOM 44 CG ASN A 4 13.650 -1.962 4.981 1.00 1.00 C ATOM 45 OD1 ASN A 4 14.626 -1.455 5.499 1.00 1.00 O ATOM 46 ND2 ASN A 4 12.530 -1.295 4.924 1.00 1.00 N ATOM 0 H ASN A 4 15.537 -4.989 3.992 1.00 1.00 H new ATOM 0 HA ASN A 4 13.887 -3.616 2.228 1.00 1.00 H new ATOM 0 HB2 ASN A 4 12.695 -3.740 4.202 1.00 1.00 H new ATOM 0 HB3 ASN A 4 14.163 -4.061 5.103 1.00 1.00 H new ATOM 0 HD21 ASN A 4 12.477 -0.354 5.313 1.00 1.00 H new ATOM 0 HD22 ASN A 4 11.708 -1.715 4.491 1.00 1.00 H new ATOM 53 N LYS A 5 14.460 -1.236 1.946 1.00 1.00 N ATOM 54 CA LYS A 5 14.928 0.144 1.667 1.00 1.00 C ATOM 55 C LYS A 5 13.784 1.005 1.149 1.00 1.00 C ATOM 56 O LYS A 5 13.366 0.866 0.015 1.00 1.00 O ATOM 57 CB LYS A 5 16.021 0.075 0.586 1.00 1.00 C ATOM 58 CG LYS A 5 16.206 1.461 -0.055 1.00 1.00 C ATOM 59 CD LYS A 5 17.652 1.590 -0.563 1.00 1.00 C ATOM 60 CE LYS A 5 18.608 1.801 0.623 1.00 1.00 C ATOM 61 NZ LYS A 5 19.243 3.147 0.550 1.00 1.00 N ATOM 0 H LYS A 5 13.670 -1.552 1.383 1.00 1.00 H new ATOM 0 HA LYS A 5 15.312 0.585 2.587 1.00 1.00 H new ATOM 0 HB2 LYS A 5 16.960 -0.261 1.026 1.00 1.00 H new ATOM 0 HB3 LYS A 5 15.747 -0.655 -0.176 1.00 1.00 H new ATOM 0 HG2 LYS A 5 15.505 1.591 -0.879 1.00 1.00 H new ATOM 0 HG3 LYS A 5 15.992 2.244 0.673 1.00 1.00 H new ATOM 0 HD2 LYS A 5 17.934 0.693 -1.113 1.00 1.00 H new ATOM 0 HD3 LYS A 5 17.729 2.427 -1.257 1.00 1.00 H new ATOM 0 HE2 LYS A 5 18.061 1.701 1.561 1.00 1.00 H new ATOM 0 HE3 LYS A 5 19.377 1.029 0.619 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 19.885 3.272 1.358 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 19.782 3.229 -0.336 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 18.506 3.880 0.576 1.00 1.00 H new ATOM 75 N PHE A 6 13.294 1.878 1.986 1.00 1.00 N ATOM 76 CA PHE A 6 12.184 2.750 1.545 1.00 1.00 C ATOM 77 C PHE A 6 12.276 4.129 2.178 1.00 1.00 C ATOM 78 O PHE A 6 12.885 4.313 3.214 1.00 1.00 O ATOM 79 CB PHE A 6 10.860 2.104 1.937 1.00 1.00 C ATOM 80 CG PHE A 6 10.492 1.052 0.896 1.00 1.00 C ATOM 81 CD1 PHE A 6 10.224 1.423 -0.414 1.00 1.00 C ATOM 82 CD2 PHE A 6 10.398 -0.280 1.248 1.00 1.00 C ATOM 83 CE1 PHE A 6 9.868 0.475 -1.347 1.00 1.00 C ATOM 84 CE2 PHE A 6 10.040 -1.223 0.312 1.00 1.00 C ATOM 85 CZ PHE A 6 9.771 -0.844 -0.983 1.00 1.00 C ATOM 0 H PHE A 6 13.614 2.020 2.944 1.00 1.00 H new ATOM 0 HA PHE A 6 12.248 2.868 0.463 1.00 1.00 H new ATOM 0 HB2 PHE A 6 10.942 1.646 2.922 1.00 1.00 H new ATOM 0 HB3 PHE A 6 10.077 2.860 2.001 1.00 1.00 H new ATOM 0 HD1 PHE A 6 10.295 2.461 -0.703 1.00 1.00 H new ATOM 0 HD2 PHE A 6 10.607 -0.583 2.263 1.00 1.00 H new ATOM 0 HE1 PHE A 6 9.665 0.770 -2.366 1.00 1.00 H new ATOM 0 HE2 PHE A 6 9.970 -2.263 0.595 1.00 1.00 H new ATOM 0 HZ PHE A 6 9.483 -1.586 -1.714 1.00 1.00 H new ATOM 95 N ASN A 7 11.669 5.069 1.525 1.00 1.00 N ATOM 96 CA ASN A 7 11.690 6.462 2.019 1.00 1.00 C ATOM 97 C ASN A 7 10.598 7.289 1.359 1.00 1.00 C ATOM 98 O ASN A 7 10.019 8.150 1.978 1.00 1.00 O ATOM 99 CB ASN A 7 13.047 7.065 1.645 1.00 1.00 C ATOM 100 CG ASN A 7 13.701 6.192 0.568 1.00 1.00 C ATOM 101 OD1 ASN A 7 12.943 5.586 -0.304 1.00 1.00 O flip ATOM 102 ND2 ASN A 7 14.907 6.056 0.511 1.00 1.00 N flip ATOM 0 H ASN A 7 11.152 4.928 0.657 1.00 1.00 H new ATOM 0 HA ASN A 7 11.526 6.467 3.097 1.00 1.00 H new ATOM 0 HB2 ASN A 7 12.918 8.083 1.277 1.00 1.00 H new ATOM 0 HB3 ASN A 7 13.689 7.122 2.524 1.00 1.00 H new ATOM 0 HD21 ASN A 7 15.506 6.527 1.189 1.00 1.00 H new ATOM 0 HD22 ASN A 7 15.321 5.471 -0.215 1.00 1.00 H new ATOM 109 N LYS A 8 10.372 7.011 0.094 1.00 1.00 N ATOM 110 CA LYS A 8 9.327 7.751 -0.683 1.00 1.00 C ATOM 111 C LYS A 8 7.971 7.713 0.010 1.00 1.00 C ATOM 112 O LYS A 8 7.058 7.067 -0.465 1.00 1.00 O ATOM 113 CB LYS A 8 9.152 7.068 -2.045 1.00 1.00 C ATOM 114 CG LYS A 8 10.504 6.958 -2.769 1.00 1.00 C ATOM 115 CD LYS A 8 10.672 5.538 -3.347 1.00 1.00 C ATOM 116 CE LYS A 8 12.022 5.456 -4.061 1.00 1.00 C ATOM 117 NZ LYS A 8 12.393 4.038 -4.323 1.00 1.00 N ATOM 0 H LYS A 8 10.872 6.297 -0.436 1.00 1.00 H new ATOM 0 HA LYS A 8 9.656 8.786 -0.775 1.00 1.00 H new ATOM 0 HB2 LYS A 8 8.724 6.075 -1.908 1.00 1.00 H new ATOM 0 HB3 LYS A 8 8.451 7.636 -2.656 1.00 1.00 H new ATOM 0 HG2 LYS A 8 10.559 7.696 -3.570 1.00 1.00 H new ATOM 0 HG3 LYS A 8 11.317 7.177 -2.077 1.00 1.00 H new ATOM 0 HD2 LYS A 8 10.621 4.797 -2.549 1.00 1.00 H new ATOM 0 HD3 LYS A 8 9.863 5.315 -4.042 1.00 1.00 H new ATOM 0 HE2 LYS A 8 11.976 6.005 -5.002 1.00 1.00 H new ATOM 0 HE3 LYS A 8 12.791 5.932 -3.452 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 13.312 4.004 -4.808 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 12.458 3.524 -3.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 11.668 3.595 -4.923 1.00 1.00 H new ATOM 131 N GLU A 9 7.860 8.438 1.084 1.00 1.00 N ATOM 132 CA GLU A 9 6.577 8.471 1.850 1.00 1.00 C ATOM 133 C GLU A 9 5.891 7.107 1.827 1.00 1.00 C ATOM 134 O GLU A 9 4.691 7.007 1.966 1.00 1.00 O ATOM 135 CB GLU A 9 5.659 9.510 1.188 1.00 1.00 C ATOM 136 CG GLU A 9 5.247 10.546 2.233 1.00 1.00 C ATOM 137 CD GLU A 9 6.480 11.339 2.671 1.00 1.00 C ATOM 138 OE1 GLU A 9 6.837 12.238 1.928 1.00 1.00 O ATOM 139 OE2 GLU A 9 6.995 11.003 3.724 1.00 1.00 O ATOM 0 H GLU A 9 8.606 9.015 1.471 1.00 1.00 H new ATOM 0 HA GLU A 9 6.781 8.730 2.889 1.00 1.00 H new ATOM 0 HB2 GLU A 9 6.175 9.995 0.360 1.00 1.00 H new ATOM 0 HB3 GLU A 9 4.777 9.023 0.772 1.00 1.00 H new ATOM 0 HG2 GLU A 9 4.496 11.219 1.819 1.00 1.00 H new ATOM 0 HG3 GLU A 9 4.794 10.052 3.092 1.00 1.00 H new ATOM 146 N GLN A 10 6.681 6.085 1.659 1.00 1.00 N ATOM 147 CA GLN A 10 6.128 4.714 1.610 1.00 1.00 C ATOM 148 C GLN A 10 6.099 4.052 2.980 1.00 1.00 C ATOM 149 O GLN A 10 5.081 3.535 3.397 1.00 1.00 O ATOM 150 CB GLN A 10 7.045 3.899 0.698 1.00 1.00 C ATOM 151 CG GLN A 10 6.433 2.534 0.437 1.00 1.00 C ATOM 152 CD GLN A 10 6.698 1.616 1.625 1.00 1.00 C ATOM 153 OE1 GLN A 10 5.790 1.093 2.230 1.00 1.00 O ATOM 154 NE2 GLN A 10 7.929 1.395 1.990 1.00 1.00 N ATOM 0 H GLN A 10 7.694 6.146 1.553 1.00 1.00 H new ATOM 0 HA GLN A 10 5.101 4.758 1.248 1.00 1.00 H new ATOM 0 HB2 GLN A 10 7.197 4.425 -0.244 1.00 1.00 H new ATOM 0 HB3 GLN A 10 8.025 3.785 1.161 1.00 1.00 H new ATOM 0 HG2 GLN A 10 5.360 2.631 0.273 1.00 1.00 H new ATOM 0 HG3 GLN A 10 6.856 2.102 -0.470 1.00 1.00 H new ATOM 0 HE21 GLN A 10 8.698 1.834 1.483 1.00 1.00 H new ATOM 0 HE22 GLN A 10 8.124 0.783 2.783 1.00 1.00 H new ATOM 163 N GLN A 11 7.226 4.072 3.647 1.00 1.00 N ATOM 164 CA GLN A 11 7.304 3.447 4.990 1.00 1.00 C ATOM 165 C GLN A 11 6.025 3.726 5.785 1.00 1.00 C ATOM 166 O GLN A 11 5.284 2.810 6.170 1.00 1.00 O ATOM 167 CB GLN A 11 8.510 4.072 5.729 1.00 1.00 C ATOM 168 CG GLN A 11 9.770 4.014 4.831 1.00 1.00 C ATOM 169 CD GLN A 11 11.015 3.935 5.721 1.00 1.00 C ATOM 170 OE1 GLN A 11 11.064 3.182 6.673 1.00 1.00 O ATOM 171 NE2 GLN A 11 12.039 4.698 5.448 1.00 1.00 N ATOM 0 H GLN A 11 8.092 4.496 3.314 1.00 1.00 H new ATOM 0 HA GLN A 11 7.419 2.368 4.892 1.00 1.00 H new ATOM 0 HB2 GLN A 11 8.289 5.106 5.993 1.00 1.00 H new ATOM 0 HB3 GLN A 11 8.693 3.537 6.661 1.00 1.00 H new ATOM 0 HG2 GLN A 11 9.723 3.147 4.172 1.00 1.00 H new ATOM 0 HG3 GLN A 11 9.819 4.897 4.193 1.00 1.00 H new ATOM 0 HE21 GLN A 11 12.004 5.332 4.650 1.00 1.00 H new ATOM 0 HE22 GLN A 11 12.874 4.660 6.033 1.00 1.00 H new ATOM 180 N ASN A 12 5.777 4.987 5.990 1.00 1.00 N ATOM 181 CA ASN A 12 4.571 5.386 6.747 1.00 1.00 C ATOM 182 C ASN A 12 3.313 4.926 6.033 1.00 1.00 C ATOM 183 O ASN A 12 2.290 4.705 6.650 1.00 1.00 O ATOM 184 CB ASN A 12 4.557 6.920 6.847 1.00 1.00 C ATOM 185 CG ASN A 12 3.660 7.497 5.747 1.00 1.00 C ATOM 186 OD1 ASN A 12 3.888 7.172 4.502 1.00 1.00 O flip ATOM 187 ND2 ASN A 12 2.744 8.251 6.011 1.00 1.00 N flip ATOM 0 H ASN A 12 6.361 5.757 5.664 1.00 1.00 H new ATOM 0 HA ASN A 12 4.595 4.928 7.736 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.192 7.228 7.827 1.00 1.00 H new ATOM 0 HB3 ASN A 12 5.570 7.311 6.747 1.00 1.00 H new ATOM 0 HD21 ASN A 12 2.559 8.510 6.980 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.160 8.625 5.263 1.00 1.00 H new ATOM 194 N ALA A 13 3.406 4.786 4.742 1.00 1.00 N ATOM 195 CA ALA A 13 2.223 4.342 3.982 1.00 1.00 C ATOM 196 C ALA A 13 1.913 2.900 4.295 1.00 1.00 C ATOM 197 O ALA A 13 0.846 2.599 4.757 1.00 1.00 O ATOM 198 CB ALA A 13 2.523 4.466 2.494 1.00 1.00 C ATOM 0 H ALA A 13 4.246 4.960 4.190 1.00 1.00 H new ATOM 0 HA ALA A 13 1.368 4.960 4.256 1.00 1.00 H new ATOM 0 HB1 ALA A 13 1.656 4.141 1.920 1.00 1.00 H new ATOM 0 HB2 ALA A 13 2.748 5.505 2.254 1.00 1.00 H new ATOM 0 HB3 ALA A 13 3.380 3.841 2.242 1.00 1.00 H new ATOM 204 N PHE A 14 2.861 2.035 4.028 1.00 1.00 N ATOM 205 CA PHE A 14 2.638 0.594 4.309 1.00 1.00 C ATOM 206 C PHE A 14 1.909 0.415 5.625 1.00 1.00 C ATOM 207 O PHE A 14 0.774 -0.026 5.649 1.00 1.00 O ATOM 208 CB PHE A 14 4.005 -0.099 4.396 1.00 1.00 C ATOM 209 CG PHE A 14 3.869 -1.417 5.159 1.00 1.00 C ATOM 210 CD1 PHE A 14 3.015 -2.409 4.707 1.00 1.00 C ATOM 211 CD2 PHE A 14 4.614 -1.644 6.304 1.00 1.00 C ATOM 212 CE1 PHE A 14 2.912 -3.606 5.388 1.00 1.00 C ATOM 213 CE2 PHE A 14 4.507 -2.841 6.981 1.00 1.00 C ATOM 214 CZ PHE A 14 3.657 -3.819 6.524 1.00 1.00 C ATOM 0 H PHE A 14 3.771 2.268 3.631 1.00 1.00 H new ATOM 0 HA PHE A 14 2.033 0.160 3.513 1.00 1.00 H new ATOM 0 HB2 PHE A 14 4.393 -0.286 3.395 1.00 1.00 H new ATOM 0 HB3 PHE A 14 4.721 0.551 4.899 1.00 1.00 H new ATOM 0 HD1 PHE A 14 2.426 -2.246 3.817 1.00 1.00 H new ATOM 0 HD2 PHE A 14 5.283 -0.879 6.669 1.00 1.00 H new ATOM 0 HE1 PHE A 14 2.246 -4.376 5.028 1.00 1.00 H new ATOM 0 HE2 PHE A 14 5.093 -3.010 7.872 1.00 1.00 H new ATOM 0 HZ PHE A 14 3.574 -4.755 7.057 1.00 1.00 H new ATOM 224 N TYR A 15 2.538 0.798 6.706 1.00 1.00 N ATOM 225 CA TYR A 15 1.835 0.626 8.007 1.00 1.00 C ATOM 226 C TYR A 15 0.429 1.213 7.919 1.00 1.00 C ATOM 227 O TYR A 15 -0.471 0.794 8.619 1.00 1.00 O ATOM 228 CB TYR A 15 2.620 1.362 9.109 1.00 1.00 C ATOM 229 CG TYR A 15 4.046 0.803 9.195 1.00 1.00 C ATOM 230 CD1 TYR A 15 4.264 -0.516 9.538 1.00 1.00 C ATOM 231 CD2 TYR A 15 5.135 1.617 8.943 1.00 1.00 C ATOM 232 CE1 TYR A 15 5.549 -1.015 9.627 1.00 1.00 C ATOM 233 CE2 TYR A 15 6.420 1.116 9.032 1.00 1.00 C ATOM 234 CZ TYR A 15 6.636 -0.203 9.376 1.00 1.00 C ATOM 235 OH TYR A 15 7.921 -0.702 9.463 1.00 1.00 O ATOM 0 H TYR A 15 3.472 1.207 6.745 1.00 1.00 H new ATOM 0 HA TYR A 15 1.769 -0.436 8.242 1.00 1.00 H new ATOM 0 HB2 TYR A 15 2.651 2.430 8.894 1.00 1.00 H new ATOM 0 HB3 TYR A 15 2.115 1.244 10.068 1.00 1.00 H new ATOM 0 HD1 TYR A 15 3.423 -1.163 9.738 1.00 1.00 H new ATOM 0 HD2 TYR A 15 4.980 2.652 8.675 1.00 1.00 H new ATOM 0 HE1 TYR A 15 5.704 -2.050 9.895 1.00 1.00 H new ATOM 0 HE2 TYR A 15 7.262 1.762 8.831 1.00 1.00 H new ATOM 0 HH TYR A 15 8.563 0.008 9.253 1.00 1.00 H new ATOM 245 N GLU A 16 0.272 2.175 7.055 1.00 1.00 N ATOM 246 CA GLU A 16 -1.063 2.809 6.893 1.00 1.00 C ATOM 247 C GLU A 16 -1.896 2.098 5.814 1.00 1.00 C ATOM 248 O GLU A 16 -3.106 2.206 5.799 1.00 1.00 O ATOM 249 CB GLU A 16 -0.854 4.271 6.472 1.00 1.00 C ATOM 250 CG GLU A 16 -2.135 5.059 6.746 1.00 1.00 C ATOM 251 CD GLU A 16 -2.260 5.313 8.250 1.00 1.00 C ATOM 252 OE1 GLU A 16 -1.739 6.332 8.671 1.00 1.00 O ATOM 253 OE2 GLU A 16 -2.868 4.472 8.893 1.00 1.00 O ATOM 0 H GLU A 16 1.008 2.548 6.456 1.00 1.00 H new ATOM 0 HA GLU A 16 -1.600 2.740 7.839 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.020 4.705 7.023 1.00 1.00 H new ATOM 0 HB3 GLU A 16 -0.599 4.325 5.414 1.00 1.00 H new ATOM 0 HG2 GLU A 16 -2.116 6.006 6.206 1.00 1.00 H new ATOM 0 HG3 GLU A 16 -3.001 4.504 6.386 1.00 1.00 H new ATOM 260 N ILE A 17 -1.233 1.383 4.930 1.00 1.00 N ATOM 261 CA ILE A 17 -1.985 0.667 3.859 1.00 1.00 C ATOM 262 C ILE A 17 -2.809 -0.444 4.465 1.00 1.00 C ATOM 263 O ILE A 17 -3.776 -0.900 3.888 1.00 1.00 O ATOM 264 CB ILE A 17 -0.985 0.007 2.886 1.00 1.00 C ATOM 265 CG1 ILE A 17 -0.268 1.059 2.047 1.00 1.00 C ATOM 266 CG2 ILE A 17 -1.785 -0.896 1.938 1.00 1.00 C ATOM 267 CD1 ILE A 17 0.821 0.397 1.179 1.00 1.00 C ATOM 0 H ILE A 17 -0.220 1.269 4.908 1.00 1.00 H new ATOM 0 HA ILE A 17 -2.623 1.386 3.345 1.00 1.00 H new ATOM 0 HB ILE A 17 -0.244 -0.554 3.456 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -0.985 1.578 1.411 1.00 1.00 H new ATOM 0 HG13 ILE A 17 0.182 1.809 2.698 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -1.106 -1.379 1.236 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -2.310 -1.657 2.516 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -2.509 -0.295 1.388 1.00 1.00 H new ATOM 0 HD11 ILE A 17 1.326 1.159 0.585 1.00 1.00 H new ATOM 0 HD12 ILE A 17 1.546 -0.101 1.822 1.00 1.00 H new ATOM 0 HD13 ILE A 17 0.362 -0.336 0.515 1.00 1.00 H new ATOM 279 N LEU A 18 -2.399 -0.861 5.619 1.00 1.00 N ATOM 280 CA LEU A 18 -3.121 -1.955 6.302 1.00 1.00 C ATOM 281 C LEU A 18 -4.219 -1.424 7.202 1.00 1.00 C ATOM 282 O LEU A 18 -4.428 -1.923 8.292 1.00 1.00 O ATOM 283 CB LEU A 18 -2.090 -2.705 7.159 1.00 1.00 C ATOM 284 CG LEU A 18 -1.306 -3.715 6.294 1.00 1.00 C ATOM 285 CD1 LEU A 18 -2.270 -4.764 5.694 1.00 1.00 C ATOM 286 CD2 LEU A 18 -0.589 -2.963 5.170 1.00 1.00 C ATOM 0 H LEU A 18 -1.592 -0.491 6.121 1.00 1.00 H new ATOM 0 HA LEU A 18 -3.589 -2.603 5.561 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -1.401 -1.995 7.615 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -2.594 -3.227 7.972 1.00 1.00 H new ATOM 0 HG LEU A 18 -0.574 -4.231 6.915 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -1.706 -5.471 5.086 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -2.773 -5.299 6.500 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -3.012 -4.263 5.073 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -0.033 -3.671 4.555 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -1.323 -2.445 4.553 1.00 1.00 H new ATOM 0 HD23 LEU A 18 0.101 -2.237 5.600 1.00 1.00 H new ATOM 298 N HIS A 19 -4.901 -0.427 6.736 1.00 1.00 N ATOM 299 CA HIS A 19 -5.993 0.140 7.568 1.00 1.00 C ATOM 300 C HIS A 19 -7.238 0.533 6.754 1.00 1.00 C ATOM 301 O HIS A 19 -8.311 0.619 7.309 1.00 1.00 O ATOM 302 CB HIS A 19 -5.432 1.358 8.281 1.00 1.00 C ATOM 303 CG HIS A 19 -4.587 0.844 9.430 1.00 1.00 C ATOM 304 ND1 HIS A 19 -3.379 1.082 9.593 1.00 1.00 N ATOM 305 CD2 HIS A 19 -4.938 -0.005 10.462 1.00 1.00 C ATOM 306 CE1 HIS A 19 -2.931 0.483 10.609 1.00 1.00 C ATOM 307 NE2 HIS A 19 -3.856 -0.236 11.230 1.00 1.00 N ATOM 0 H HIS A 19 -4.756 0.017 5.829 1.00 1.00 H new ATOM 0 HA HIS A 19 -6.327 -0.625 8.269 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -4.832 1.962 7.600 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.236 1.995 8.648 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -5.923 -0.417 10.627 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -1.904 0.549 10.938 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -3.771 -0.812 12.068 1.00 1.00 H new ATOM 315 N LEU A 20 -7.078 0.731 5.455 1.00 1.00 N ATOM 316 CA LEU A 20 -8.262 1.119 4.599 1.00 1.00 C ATOM 317 C LEU A 20 -9.552 0.359 5.058 1.00 1.00 C ATOM 318 O LEU A 20 -9.783 -0.773 4.652 1.00 1.00 O ATOM 319 CB LEU A 20 -7.931 0.713 3.155 1.00 1.00 C ATOM 320 CG LEU A 20 -6.860 1.675 2.603 1.00 1.00 C ATOM 321 CD1 LEU A 20 -6.323 1.133 1.279 1.00 1.00 C ATOM 322 CD2 LEU A 20 -7.466 3.066 2.364 1.00 1.00 C ATOM 0 H LEU A 20 -6.192 0.642 4.957 1.00 1.00 H new ATOM 0 HA LEU A 20 -8.448 2.190 4.685 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -7.567 -0.314 3.125 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -8.828 0.752 2.537 1.00 1.00 H new ATOM 0 HG LEU A 20 -6.052 1.755 3.330 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.566 1.813 0.888 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.880 0.150 1.441 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -7.140 1.049 0.562 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -6.699 3.735 1.974 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -8.280 2.989 1.644 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -7.849 3.462 3.304 1.00 1.00 H new ATOM 334 N PRO A 21 -10.407 1.020 5.866 1.00 1.00 N ATOM 335 CA PRO A 21 -11.639 0.380 6.376 1.00 1.00 C ATOM 336 C PRO A 21 -12.699 0.069 5.311 1.00 1.00 C ATOM 337 O PRO A 21 -13.601 -0.704 5.568 1.00 1.00 O ATOM 338 CB PRO A 21 -12.230 1.408 7.366 1.00 1.00 C ATOM 339 CG PRO A 21 -11.369 2.699 7.283 1.00 1.00 C ATOM 340 CD PRO A 21 -10.240 2.439 6.284 1.00 1.00 C ATOM 0 HA PRO A 21 -11.379 -0.587 6.806 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -13.269 1.625 7.116 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -12.223 1.009 8.380 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -11.977 3.545 6.962 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -10.963 2.952 8.262 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -10.308 3.112 5.429 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.264 2.602 6.741 1.00 1.00 H new ATOM 348 N ASN A 22 -12.594 0.649 4.147 1.00 1.00 N ATOM 349 CA ASN A 22 -13.632 0.356 3.120 1.00 1.00 C ATOM 350 C ASN A 22 -13.316 -0.848 2.230 1.00 1.00 C ATOM 351 O ASN A 22 -14.038 -1.081 1.278 1.00 1.00 O ATOM 352 CB ASN A 22 -13.762 1.576 2.220 1.00 1.00 C ATOM 353 CG ASN A 22 -14.596 2.644 2.926 1.00 1.00 C ATOM 354 OD1 ASN A 22 -14.262 3.897 2.790 1.00 1.00 O flip ATOM 355 ND2 ASN A 22 -15.558 2.348 3.608 1.00 1.00 N flip ATOM 0 H ASN A 22 -11.856 1.295 3.867 1.00 1.00 H new ATOM 0 HA ASN A 22 -14.548 0.119 3.661 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -12.775 1.971 1.980 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -14.232 1.297 1.277 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -15.824 1.369 3.718 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -16.099 3.078 4.070 1.00 1.00 H new ATOM 362 N LEU A 23 -12.269 -1.594 2.518 1.00 1.00 N ATOM 363 CA LEU A 23 -11.978 -2.766 1.635 1.00 1.00 C ATOM 364 C LEU A 23 -11.540 -3.988 2.416 1.00 1.00 C ATOM 365 O LEU A 23 -11.298 -3.931 3.606 1.00 1.00 O ATOM 366 CB LEU A 23 -10.813 -2.431 0.688 1.00 1.00 C ATOM 367 CG LEU A 23 -10.626 -0.921 0.489 1.00 1.00 C ATOM 368 CD1 LEU A 23 -9.232 -0.714 -0.048 1.00 1.00 C ATOM 369 CD2 LEU A 23 -11.618 -0.410 -0.547 1.00 1.00 C ATOM 0 H LEU A 23 -11.627 -1.448 3.297 1.00 1.00 H new ATOM 0 HA LEU A 23 -12.905 -2.978 1.102 1.00 1.00 H new ATOM 0 HB2 LEU A 23 -9.892 -2.857 1.086 1.00 1.00 H new ATOM 0 HB3 LEU A 23 -10.990 -2.902 -0.279 1.00 1.00 H new ATOM 0 HG LEU A 23 -10.782 -0.391 1.429 1.00 1.00 H new ATOM 0 HD11 LEU A 23 -9.057 0.350 -0.204 1.00 1.00 H new ATOM 0 HD12 LEU A 23 -8.506 -1.100 0.667 1.00 1.00 H new ATOM 0 HD13 LEU A 23 -9.125 -1.242 -0.995 1.00 1.00 H new ATOM 0 HD21 LEU A 23 -11.481 0.663 -0.684 1.00 1.00 H new ATOM 0 HD22 LEU A 23 -11.450 -0.922 -1.495 1.00 1.00 H new ATOM 0 HD23 LEU A 23 -12.634 -0.605 -0.205 1.00 1.00 H new ATOM 381 N ASN A 24 -11.451 -5.089 1.708 1.00 1.00 N ATOM 382 CA ASN A 24 -11.017 -6.342 2.351 1.00 1.00 C ATOM 383 C ASN A 24 -9.526 -6.523 2.127 1.00 1.00 C ATOM 384 O ASN A 24 -8.963 -6.019 1.155 1.00 1.00 O ATOM 385 CB ASN A 24 -11.762 -7.507 1.737 1.00 1.00 C ATOM 386 CG ASN A 24 -11.513 -7.510 0.247 1.00 1.00 C ATOM 387 OD1 ASN A 24 -11.600 -6.494 -0.413 1.00 1.00 O ATOM 388 ND2 ASN A 24 -11.203 -8.619 -0.324 1.00 1.00 N ATOM 0 H ASN A 24 -11.663 -5.161 0.713 1.00 1.00 H new ATOM 0 HA ASN A 24 -11.228 -6.300 3.420 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -11.426 -8.445 2.178 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -12.829 -7.423 1.942 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -11.031 -8.644 -1.329 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.129 -9.474 0.228 1.00 1.00 H new ATOM 395 N GLU A 25 -8.901 -7.265 2.975 1.00 1.00 N ATOM 396 CA GLU A 25 -7.454 -7.436 2.792 1.00 1.00 C ATOM 397 C GLU A 25 -7.093 -8.386 1.669 1.00 1.00 C ATOM 398 O GLU A 25 -5.947 -8.482 1.304 1.00 1.00 O ATOM 399 CB GLU A 25 -6.819 -7.901 4.091 1.00 1.00 C ATOM 400 CG GLU A 25 -5.737 -6.883 4.458 1.00 1.00 C ATOM 401 CD GLU A 25 -5.000 -7.348 5.714 1.00 1.00 C ATOM 402 OE1 GLU A 25 -5.652 -7.376 6.745 1.00 1.00 O ATOM 403 OE2 GLU A 25 -3.827 -7.650 5.571 1.00 1.00 O ATOM 0 H GLU A 25 -9.318 -7.750 3.770 1.00 1.00 H new ATOM 0 HA GLU A 25 -7.061 -6.460 2.507 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -7.566 -7.969 4.881 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -6.388 -8.895 3.974 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -5.034 -6.771 3.632 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -6.187 -5.905 4.629 1.00 1.00 H new ATOM 410 N GLU A 26 -8.034 -9.088 1.139 1.00 1.00 N ATOM 411 CA GLU A 26 -7.649 -9.984 0.039 1.00 1.00 C ATOM 412 C GLU A 26 -6.974 -9.125 -1.027 1.00 1.00 C ATOM 413 O GLU A 26 -5.843 -9.367 -1.429 1.00 1.00 O ATOM 414 CB GLU A 26 -8.912 -10.640 -0.540 1.00 1.00 C ATOM 415 CG GLU A 26 -8.652 -12.131 -0.766 1.00 1.00 C ATOM 416 CD GLU A 26 -9.946 -12.808 -1.220 1.00 1.00 C ATOM 417 OE1 GLU A 26 -10.953 -12.522 -0.594 1.00 1.00 O ATOM 418 OE2 GLU A 26 -9.852 -13.573 -2.164 1.00 1.00 O ATOM 0 H GLU A 26 -9.018 -9.084 1.406 1.00 1.00 H new ATOM 0 HA GLU A 26 -6.974 -10.768 0.383 1.00 1.00 H new ATOM 0 HB2 GLU A 26 -9.751 -10.505 0.143 1.00 1.00 H new ATOM 0 HB3 GLU A 26 -9.186 -10.161 -1.480 1.00 1.00 H new ATOM 0 HG2 GLU A 26 -7.874 -12.266 -1.518 1.00 1.00 H new ATOM 0 HG3 GLU A 26 -8.290 -12.592 0.153 1.00 1.00 H new ATOM 425 N GLN A 27 -7.672 -8.097 -1.424 1.00 1.00 N ATOM 426 CA GLN A 27 -7.121 -7.187 -2.450 1.00 1.00 C ATOM 427 C GLN A 27 -5.905 -6.443 -1.903 1.00 1.00 C ATOM 428 O GLN A 27 -4.858 -6.371 -2.556 1.00 1.00 O ATOM 429 CB GLN A 27 -8.203 -6.161 -2.823 1.00 1.00 C ATOM 430 CG GLN A 27 -9.558 -6.867 -2.934 1.00 1.00 C ATOM 431 CD GLN A 27 -10.587 -5.904 -3.528 1.00 1.00 C ATOM 432 OE1 GLN A 27 -11.387 -6.271 -4.365 1.00 1.00 O ATOM 433 NE2 GLN A 27 -10.600 -4.665 -3.122 1.00 1.00 N ATOM 0 H GLN A 27 -8.600 -7.853 -1.078 1.00 1.00 H new ATOM 0 HA GLN A 27 -6.819 -7.767 -3.322 1.00 1.00 H new ATOM 0 HB2 GLN A 27 -8.251 -5.376 -2.068 1.00 1.00 H new ATOM 0 HB3 GLN A 27 -7.953 -5.680 -3.769 1.00 1.00 H new ATOM 0 HG2 GLN A 27 -9.468 -7.753 -3.562 1.00 1.00 H new ATOM 0 HG3 GLN A 27 -9.886 -7.205 -1.951 1.00 1.00 H new ATOM 0 HE21 GLN A 27 -9.930 -4.352 -2.419 1.00 1.00 H new ATOM 0 HE22 GLN A 27 -11.280 -4.009 -3.507 1.00 1.00 H new ATOM 442 N ARG A 28 -6.032 -5.893 -0.706 1.00 1.00 N ATOM 443 CA ARG A 28 -4.852 -5.172 -0.172 1.00 1.00 C ATOM 444 C ARG A 28 -3.711 -6.126 0.018 1.00 1.00 C ATOM 445 O ARG A 28 -2.651 -5.923 -0.531 1.00 1.00 O ATOM 446 CB ARG A 28 -5.185 -4.483 1.160 1.00 1.00 C ATOM 447 CG ARG A 28 -6.520 -3.750 1.032 1.00 1.00 C ATOM 448 CD ARG A 28 -6.724 -2.851 2.252 1.00 1.00 C ATOM 449 NE ARG A 28 -6.581 -3.666 3.491 1.00 1.00 N ATOM 450 CZ ARG A 28 -6.943 -3.158 4.639 1.00 1.00 C ATOM 451 NH1 ARG A 28 -8.039 -2.451 4.703 1.00 1.00 N ATOM 452 NH2 ARG A 28 -6.199 -3.375 5.688 1.00 1.00 N ATOM 0 H ARG A 28 -6.862 -5.916 -0.114 1.00 1.00 H new ATOM 0 HA ARG A 28 -4.566 -4.406 -0.892 1.00 1.00 H new ATOM 0 HB2 ARG A 28 -5.238 -5.221 1.961 1.00 1.00 H new ATOM 0 HB3 ARG A 28 -4.396 -3.780 1.426 1.00 1.00 H new ATOM 0 HG2 ARG A 28 -6.534 -3.153 0.120 1.00 1.00 H new ATOM 0 HG3 ARG A 28 -7.336 -4.468 0.955 1.00 1.00 H new ATOM 0 HD2 ARG A 28 -5.994 -2.042 2.248 1.00 1.00 H new ATOM 0 HD3 ARG A 28 -7.711 -2.390 2.218 1.00 1.00 H new ATOM 0 HE ARG A 28 -6.204 -4.612 3.443 1.00 1.00 H new ATOM 0 HH11 ARG A 28 -8.599 -2.302 3.864 1.00 1.00 H new ATOM 0 HH12 ARG A 28 -8.335 -2.048 5.592 1.00 1.00 H new ATOM 0 HH21 ARG A 28 -5.350 -3.934 5.604 1.00 1.00 H new ATOM 0 HH22 ARG A 28 -6.466 -2.986 6.592 1.00 1.00 H new ATOM 466 N ASN A 29 -3.930 -7.151 0.798 1.00 1.00 N ATOM 467 CA ASN A 29 -2.847 -8.140 1.010 1.00 1.00 C ATOM 468 C ASN A 29 -2.163 -8.412 -0.319 1.00 1.00 C ATOM 469 O ASN A 29 -1.024 -8.815 -0.364 1.00 1.00 O ATOM 470 CB ASN A 29 -3.468 -9.447 1.529 1.00 1.00 C ATOM 471 CG ASN A 29 -2.357 -10.449 1.836 1.00 1.00 C ATOM 472 OD1 ASN A 29 -1.262 -10.082 2.213 1.00 1.00 O ATOM 473 ND2 ASN A 29 -2.595 -11.722 1.686 1.00 1.00 N ATOM 0 H ASN A 29 -4.803 -7.341 1.290 1.00 1.00 H new ATOM 0 HA ASN A 29 -2.123 -7.757 1.729 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -4.055 -9.252 2.426 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -4.150 -9.859 0.785 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.864 -12.404 1.885 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -3.513 -12.035 1.370 1.00 1.00 H new ATOM 480 N GLY A 30 -2.897 -8.168 -1.389 1.00 1.00 N ATOM 481 CA GLY A 30 -2.338 -8.388 -2.745 1.00 1.00 C ATOM 482 C GLY A 30 -1.224 -7.368 -3.080 1.00 1.00 C ATOM 483 O GLY A 30 -0.053 -7.740 -3.203 1.00 1.00 O ATOM 0 H GLY A 30 -3.858 -7.826 -1.368 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -1.937 -9.399 -2.813 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -3.136 -8.311 -3.484 1.00 1.00 H new ATOM 487 N PHE A 31 -1.561 -6.089 -3.214 1.00 1.00 N ATOM 488 CA PHE A 31 -0.449 -5.163 -3.549 1.00 1.00 C ATOM 489 C PHE A 31 0.674 -5.305 -2.560 1.00 1.00 C ATOM 490 O PHE A 31 1.831 -5.470 -2.928 1.00 1.00 O ATOM 491 CB PHE A 31 -0.845 -3.659 -3.568 1.00 1.00 C ATOM 492 CG PHE A 31 -2.115 -3.300 -2.846 1.00 1.00 C ATOM 493 CD1 PHE A 31 -2.050 -2.874 -1.540 1.00 1.00 C ATOM 494 CD2 PHE A 31 -3.303 -3.166 -3.532 1.00 1.00 C ATOM 495 CE1 PHE A 31 -3.140 -2.319 -0.934 1.00 1.00 C ATOM 496 CE2 PHE A 31 -4.398 -2.602 -2.918 1.00 1.00 C ATOM 497 CZ PHE A 31 -4.308 -2.178 -1.611 1.00 1.00 C ATOM 0 H PHE A 31 -2.492 -5.684 -3.112 1.00 1.00 H new ATOM 0 HA PHE A 31 -0.153 -5.451 -4.558 1.00 1.00 H new ATOM 0 HB2 PHE A 31 -0.028 -3.084 -3.132 1.00 1.00 H new ATOM 0 HB3 PHE A 31 -0.939 -3.342 -4.607 1.00 1.00 H new ATOM 0 HD1 PHE A 31 -1.127 -2.980 -0.988 1.00 1.00 H new ATOM 0 HD2 PHE A 31 -3.375 -3.505 -4.555 1.00 1.00 H new ATOM 0 HE1 PHE A 31 -3.073 -1.989 0.092 1.00 1.00 H new ATOM 0 HE2 PHE A 31 -5.326 -2.492 -3.460 1.00 1.00 H new ATOM 0 HZ PHE A 31 -5.165 -1.734 -1.126 1.00 1.00 H new ATOM 507 N ILE A 32 0.353 -5.265 -1.326 1.00 1.00 N ATOM 508 CA ILE A 32 1.429 -5.387 -0.371 1.00 1.00 C ATOM 509 C ILE A 32 2.036 -6.769 -0.392 1.00 1.00 C ATOM 510 O ILE A 32 3.124 -6.954 0.083 1.00 1.00 O ATOM 511 CB ILE A 32 0.947 -5.019 1.013 1.00 1.00 C ATOM 512 CG1 ILE A 32 -0.542 -5.276 1.139 1.00 1.00 C ATOM 513 CG2 ILE A 32 1.218 -3.516 1.174 1.00 1.00 C ATOM 514 CD1 ILE A 32 -0.975 -5.121 2.600 1.00 1.00 C ATOM 0 H ILE A 32 -0.588 -5.155 -0.947 1.00 1.00 H new ATOM 0 HA ILE A 32 2.216 -4.689 -0.657 1.00 1.00 H new ATOM 0 HB ILE A 32 1.456 -5.610 1.774 1.00 1.00 H new ATOM 0 HG12 ILE A 32 -1.095 -4.578 0.511 1.00 1.00 H new ATOM 0 HG13 ILE A 32 -0.778 -6.279 0.785 1.00 1.00 H new ATOM 0 HG21 ILE A 32 0.888 -3.191 2.161 1.00 1.00 H new ATOM 0 HG22 ILE A 32 2.286 -3.325 1.067 1.00 1.00 H new ATOM 0 HG23 ILE A 32 0.672 -2.964 0.409 1.00 1.00 H new ATOM 0 HD11 ILE A 32 -2.046 -5.307 2.684 1.00 1.00 H new ATOM 0 HD12 ILE A 32 -0.433 -5.837 3.218 1.00 1.00 H new ATOM 0 HD13 ILE A 32 -0.755 -4.109 2.939 1.00 1.00 H new ATOM 526 N GLN A 33 1.353 -7.745 -0.926 1.00 1.00 N ATOM 527 CA GLN A 33 2.015 -9.053 -0.924 1.00 1.00 C ATOM 528 C GLN A 33 3.319 -8.856 -1.644 1.00 1.00 C ATOM 529 O GLN A 33 4.319 -9.466 -1.325 1.00 1.00 O ATOM 530 CB GLN A 33 1.184 -10.121 -1.670 1.00 1.00 C ATOM 531 CG GLN A 33 0.871 -11.276 -0.713 1.00 1.00 C ATOM 532 CD GLN A 33 0.128 -12.383 -1.474 1.00 1.00 C ATOM 533 OE1 GLN A 33 0.276 -12.477 -2.769 1.00 1.00 O flip ATOM 534 NE2 GLN A 33 -0.592 -13.172 -0.894 1.00 1.00 N flip ATOM 0 H GLN A 33 0.421 -7.692 -1.338 1.00 1.00 H new ATOM 0 HA GLN A 33 2.144 -9.406 0.099 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.259 -9.683 -2.045 1.00 1.00 H new ATOM 0 HB3 GLN A 33 1.736 -10.489 -2.535 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.794 -11.669 -0.286 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.262 -10.919 0.118 1.00 1.00 H new ATOM 0 HE21 GLN A 33 -0.712 -13.105 0.117 1.00 1.00 H new ATOM 0 HE22 GLN A 33 -1.076 -13.901 -1.418 1.00 1.00 H new ATOM 543 N SER A 34 3.275 -7.987 -2.623 1.00 1.00 N ATOM 544 CA SER A 34 4.509 -7.702 -3.380 1.00 1.00 C ATOM 545 C SER A 34 5.467 -6.919 -2.481 1.00 1.00 C ATOM 546 O SER A 34 6.663 -7.101 -2.539 1.00 1.00 O ATOM 547 CB SER A 34 4.161 -6.852 -4.608 1.00 1.00 C ATOM 548 OG SER A 34 5.022 -5.727 -4.508 1.00 1.00 O ATOM 0 H SER A 34 2.445 -7.474 -2.920 1.00 1.00 H new ATOM 0 HA SER A 34 4.975 -8.634 -3.700 1.00 1.00 H new ATOM 0 HB2 SER A 34 4.330 -7.402 -5.534 1.00 1.00 H new ATOM 0 HB3 SER A 34 3.113 -6.553 -4.602 1.00 1.00 H new ATOM 0 HG SER A 34 4.981 -5.209 -5.339 1.00 1.00 H new ATOM 554 N LEU A 35 4.911 -6.036 -1.672 1.00 1.00 N ATOM 555 CA LEU A 35 5.761 -5.243 -0.760 1.00 1.00 C ATOM 556 C LEU A 35 6.598 -6.173 0.122 1.00 1.00 C ATOM 557 O LEU A 35 7.718 -5.858 0.476 1.00 1.00 O ATOM 558 CB LEU A 35 4.810 -4.396 0.118 1.00 1.00 C ATOM 559 CG LEU A 35 5.601 -3.646 1.198 1.00 1.00 C ATOM 560 CD1 LEU A 35 4.984 -2.247 1.458 1.00 1.00 C ATOM 561 CD2 LEU A 35 5.551 -4.421 2.535 1.00 1.00 C ATOM 0 H LEU A 35 3.911 -5.843 -1.616 1.00 1.00 H new ATOM 0 HA LEU A 35 6.446 -4.607 -1.321 1.00 1.00 H new ATOM 0 HB2 LEU A 35 4.268 -3.684 -0.505 1.00 1.00 H new ATOM 0 HB3 LEU A 35 4.066 -5.041 0.586 1.00 1.00 H new ATOM 0 HG LEU A 35 6.627 -3.551 0.842 1.00 1.00 H new ATOM 0 HD11 LEU A 35 5.560 -1.732 2.227 1.00 1.00 H new ATOM 0 HD12 LEU A 35 5.005 -1.663 0.538 1.00 1.00 H new ATOM 0 HD13 LEU A 35 3.953 -2.361 1.792 1.00 1.00 H new ATOM 0 HD21 LEU A 35 6.116 -3.877 3.292 1.00 1.00 H new ATOM 0 HD22 LEU A 35 4.515 -4.522 2.859 1.00 1.00 H new ATOM 0 HD23 LEU A 35 5.986 -5.411 2.398 1.00 1.00 H new ATOM 573 N LYS A 36 6.033 -7.311 0.464 1.00 1.00 N ATOM 574 CA LYS A 36 6.778 -8.280 1.325 1.00 1.00 C ATOM 575 C LYS A 36 7.762 -9.099 0.498 1.00 1.00 C ATOM 576 O LYS A 36 8.956 -9.036 0.706 1.00 1.00 O ATOM 577 CB LYS A 36 5.773 -9.266 1.960 1.00 1.00 C ATOM 578 CG LYS A 36 5.042 -8.610 3.147 1.00 1.00 C ATOM 579 CD LYS A 36 3.895 -7.746 2.623 1.00 1.00 C ATOM 580 CE LYS A 36 3.053 -7.255 3.797 1.00 1.00 C ATOM 581 NZ LYS A 36 1.678 -7.825 3.718 1.00 1.00 N ATOM 0 H LYS A 36 5.097 -7.605 0.185 1.00 1.00 H new ATOM 0 HA LYS A 36 7.318 -7.714 2.084 1.00 1.00 H new ATOM 0 HB2 LYS A 36 5.048 -9.586 1.212 1.00 1.00 H new ATOM 0 HB3 LYS A 36 6.297 -10.160 2.298 1.00 1.00 H new ATOM 0 HG2 LYS A 36 4.657 -9.376 3.819 1.00 1.00 H new ATOM 0 HG3 LYS A 36 5.737 -8.000 3.724 1.00 1.00 H new ATOM 0 HD2 LYS A 36 4.290 -6.897 2.065 1.00 1.00 H new ATOM 0 HD3 LYS A 36 3.277 -8.321 1.934 1.00 1.00 H new ATOM 0 HE2 LYS A 36 3.522 -7.546 4.737 1.00 1.00 H new ATOM 0 HE3 LYS A 36 3.004 -6.166 3.789 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 1.114 -7.484 4.522 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 1.229 -7.526 2.829 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 1.730 -8.863 3.748 1.00 1.00 H new ATOM 595 N ASP A 37 7.234 -9.868 -0.421 1.00 1.00 N ATOM 596 CA ASP A 37 8.122 -10.710 -1.274 1.00 1.00 C ATOM 597 C ASP A 37 9.020 -9.857 -2.171 1.00 1.00 C ATOM 598 O ASP A 37 10.033 -10.321 -2.653 1.00 1.00 O ATOM 599 CB ASP A 37 7.234 -11.594 -2.162 1.00 1.00 C ATOM 600 CG ASP A 37 7.558 -13.068 -1.898 1.00 1.00 C ATOM 601 OD1 ASP A 37 8.694 -13.429 -2.160 1.00 1.00 O ATOM 602 OD2 ASP A 37 6.651 -13.748 -1.448 1.00 1.00 O ATOM 0 H ASP A 37 6.236 -9.948 -0.615 1.00 1.00 H new ATOM 0 HA ASP A 37 8.763 -11.308 -0.626 1.00 1.00 H new ATOM 0 HB2 ASP A 37 6.182 -11.398 -1.953 1.00 1.00 H new ATOM 0 HB3 ASP A 37 7.400 -11.356 -3.213 1.00 1.00 H new ATOM 607 N ASP A 38 8.640 -8.630 -2.371 1.00 1.00 N ATOM 608 CA ASP A 38 9.464 -7.743 -3.236 1.00 1.00 C ATOM 609 C ASP A 38 9.389 -6.281 -2.765 1.00 1.00 C ATOM 610 O ASP A 38 8.700 -5.469 -3.350 1.00 1.00 O ATOM 611 CB ASP A 38 8.907 -7.828 -4.665 1.00 1.00 C ATOM 612 CG ASP A 38 9.640 -8.935 -5.428 1.00 1.00 C ATOM 613 OD1 ASP A 38 10.859 -8.869 -5.439 1.00 1.00 O ATOM 614 OD2 ASP A 38 8.939 -9.781 -5.956 1.00 1.00 O ATOM 0 H ASP A 38 7.801 -8.204 -1.977 1.00 1.00 H new ATOM 0 HA ASP A 38 10.504 -8.065 -3.190 1.00 1.00 H new ATOM 0 HB2 ASP A 38 7.837 -8.035 -4.639 1.00 1.00 H new ATOM 0 HB3 ASP A 38 9.034 -6.873 -5.175 1.00 1.00 H new ATOM 619 N PRO A 39 10.101 -5.976 -1.698 1.00 1.00 N ATOM 620 CA PRO A 39 10.118 -4.620 -1.145 1.00 1.00 C ATOM 621 C PRO A 39 10.899 -3.662 -2.055 1.00 1.00 C ATOM 622 O PRO A 39 11.523 -2.726 -1.594 1.00 1.00 O ATOM 623 CB PRO A 39 10.842 -4.768 0.218 1.00 1.00 C ATOM 624 CG PRO A 39 11.295 -6.253 0.344 1.00 1.00 C ATOM 625 CD PRO A 39 10.907 -6.959 -0.961 1.00 1.00 C ATOM 0 HA PRO A 39 9.114 -4.206 -1.050 1.00 1.00 H new ATOM 0 HB2 PRO A 39 11.701 -4.099 0.272 1.00 1.00 H new ATOM 0 HB3 PRO A 39 10.176 -4.499 1.038 1.00 1.00 H new ATOM 0 HG2 PRO A 39 12.371 -6.314 0.509 1.00 1.00 H new ATOM 0 HG3 PRO A 39 10.814 -6.731 1.197 1.00 1.00 H new ATOM 0 HD2 PRO A 39 11.790 -7.252 -1.529 1.00 1.00 H new ATOM 0 HD3 PRO A 39 10.339 -7.868 -0.764 1.00 1.00 H new ATOM 633 N SER A 40 10.832 -3.907 -3.338 1.00 1.00 N ATOM 634 CA SER A 40 11.566 -3.029 -4.289 1.00 1.00 C ATOM 635 C SER A 40 10.709 -1.856 -4.775 1.00 1.00 C ATOM 636 O SER A 40 11.239 -0.836 -5.164 1.00 1.00 O ATOM 637 CB SER A 40 11.979 -3.876 -5.506 1.00 1.00 C ATOM 638 OG SER A 40 12.713 -4.956 -4.945 1.00 1.00 O ATOM 0 H SER A 40 10.305 -4.670 -3.763 1.00 1.00 H new ATOM 0 HA SER A 40 12.432 -2.616 -3.772 1.00 1.00 H new ATOM 0 HB2 SER A 40 11.109 -4.230 -6.059 1.00 1.00 H new ATOM 0 HB3 SER A 40 12.587 -3.301 -6.204 1.00 1.00 H new ATOM 0 HG SER A 40 13.016 -5.553 -5.661 1.00 1.00 H new ATOM 644 N GLN A 41 9.402 -2.011 -4.748 1.00 1.00 N ATOM 645 CA GLN A 41 8.534 -0.889 -5.218 1.00 1.00 C ATOM 646 C GLN A 41 7.229 -0.783 -4.419 1.00 1.00 C ATOM 647 O GLN A 41 6.152 -0.642 -4.985 1.00 1.00 O ATOM 648 CB GLN A 41 8.194 -1.135 -6.692 1.00 1.00 C ATOM 649 CG GLN A 41 9.482 -1.132 -7.517 1.00 1.00 C ATOM 650 CD GLN A 41 9.130 -0.889 -8.985 1.00 1.00 C ATOM 651 OE1 GLN A 41 8.659 -1.768 -9.677 1.00 1.00 O ATOM 652 NE2 GLN A 41 9.342 0.293 -9.499 1.00 1.00 N ATOM 0 H GLN A 41 8.912 -2.847 -4.428 1.00 1.00 H new ATOM 0 HA GLN A 41 9.079 0.044 -5.078 1.00 1.00 H new ATOM 0 HB2 GLN A 41 7.680 -2.089 -6.804 1.00 1.00 H new ATOM 0 HB3 GLN A 41 7.515 -0.363 -7.054 1.00 1.00 H new ATOM 0 HG2 GLN A 41 10.158 -0.356 -7.158 1.00 1.00 H new ATOM 0 HG3 GLN A 41 10.002 -2.083 -7.407 1.00 1.00 H new ATOM 0 HE21 GLN A 41 9.738 1.036 -8.923 1.00 1.00 H new ATOM 0 HE22 GLN A 41 9.112 0.473 -10.476 1.00 1.00 H new ATOM 661 N SER A 42 7.342 -0.842 -3.121 1.00 1.00 N ATOM 662 CA SER A 42 6.124 -0.735 -2.281 1.00 1.00 C ATOM 663 C SER A 42 5.421 0.558 -2.596 1.00 1.00 C ATOM 664 O SER A 42 4.228 0.606 -2.825 1.00 1.00 O ATOM 665 CB SER A 42 6.540 -0.666 -0.820 1.00 1.00 C ATOM 666 OG SER A 42 5.465 0.013 -0.192 1.00 1.00 O ATOM 0 H SER A 42 8.218 -0.959 -2.612 1.00 1.00 H new ATOM 0 HA SER A 42 5.478 -1.592 -2.472 1.00 1.00 H new ATOM 0 HB2 SER A 42 6.685 -1.661 -0.398 1.00 1.00 H new ATOM 0 HB3 SER A 42 7.480 -0.127 -0.697 1.00 1.00 H new ATOM 0 HG SER A 42 4.617 -0.396 -0.463 1.00 1.00 H new ATOM 672 N ALA A 43 6.205 1.588 -2.592 1.00 1.00 N ATOM 673 CA ALA A 43 5.688 2.931 -2.872 1.00 1.00 C ATOM 674 C ALA A 43 4.758 2.922 -4.076 1.00 1.00 C ATOM 675 O ALA A 43 3.677 3.480 -4.039 1.00 1.00 O ATOM 676 CB ALA A 43 6.905 3.812 -3.176 1.00 1.00 C ATOM 0 H ALA A 43 7.206 1.547 -2.401 1.00 1.00 H new ATOM 0 HA ALA A 43 5.117 3.301 -2.020 1.00 1.00 H new ATOM 0 HB1 ALA A 43 6.574 4.828 -3.392 1.00 1.00 H new ATOM 0 HB2 ALA A 43 7.571 3.823 -2.313 1.00 1.00 H new ATOM 0 HB3 ALA A 43 7.437 3.412 -4.039 1.00 1.00 H new ATOM 682 N ASN A 44 5.194 2.280 -5.113 1.00 1.00 N ATOM 683 CA ASN A 44 4.364 2.217 -6.332 1.00 1.00 C ATOM 684 C ASN A 44 3.004 1.562 -6.048 1.00 1.00 C ATOM 685 O ASN A 44 1.971 2.130 -6.360 1.00 1.00 O ATOM 686 CB ASN A 44 5.135 1.398 -7.367 1.00 1.00 C ATOM 687 CG ASN A 44 4.253 1.150 -8.592 1.00 1.00 C ATOM 688 OD1 ASN A 44 3.192 0.407 -8.467 1.00 1.00 O flip ATOM 689 ND2 ASN A 44 4.526 1.635 -9.674 1.00 1.00 N flip ATOM 0 H ASN A 44 6.090 1.796 -5.168 1.00 1.00 H new ATOM 0 HA ASN A 44 4.165 3.224 -6.698 1.00 1.00 H new ATOM 0 HB2 ASN A 44 6.041 1.927 -7.661 1.00 1.00 H new ATOM 0 HB3 ASN A 44 5.447 0.448 -6.934 1.00 1.00 H new ATOM 0 HD21 ASN A 44 5.357 2.218 -9.777 1.00 1.00 H new ATOM 0 HD22 ASN A 44 3.924 1.459 -10.478 1.00 1.00 H new ATOM 696 N LEU A 45 3.010 0.381 -5.461 1.00 1.00 N ATOM 697 CA LEU A 45 1.698 -0.272 -5.168 1.00 1.00 C ATOM 698 C LEU A 45 0.882 0.644 -4.282 1.00 1.00 C ATOM 699 O LEU A 45 -0.312 0.781 -4.451 1.00 1.00 O ATOM 700 CB LEU A 45 1.911 -1.592 -4.404 1.00 1.00 C ATOM 701 CG LEU A 45 3.337 -2.087 -4.548 1.00 1.00 C ATOM 702 CD1 LEU A 45 3.468 -3.421 -3.820 1.00 1.00 C ATOM 703 CD2 LEU A 45 3.672 -2.283 -6.030 1.00 1.00 C ATOM 0 H LEU A 45 3.841 -0.140 -5.182 1.00 1.00 H new ATOM 0 HA LEU A 45 1.190 -0.469 -6.112 1.00 1.00 H new ATOM 0 HB2 LEU A 45 1.679 -1.446 -3.349 1.00 1.00 H new ATOM 0 HB3 LEU A 45 1.222 -2.348 -4.780 1.00 1.00 H new ATOM 0 HG LEU A 45 4.024 -1.356 -4.121 1.00 1.00 H new ATOM 0 HD11 LEU A 45 4.490 -3.789 -3.916 1.00 1.00 H new ATOM 0 HD12 LEU A 45 3.228 -3.285 -2.765 1.00 1.00 H new ATOM 0 HD13 LEU A 45 2.780 -4.144 -4.258 1.00 1.00 H new ATOM 0 HD21 LEU A 45 4.698 -2.639 -6.127 1.00 1.00 H new ATOM 0 HD22 LEU A 45 2.991 -3.016 -6.463 1.00 1.00 H new ATOM 0 HD23 LEU A 45 3.566 -1.334 -6.556 1.00 1.00 H new ATOM 715 N LEU A 46 1.550 1.261 -3.345 1.00 1.00 N ATOM 716 CA LEU A 46 0.836 2.176 -2.434 1.00 1.00 C ATOM 717 C LEU A 46 -0.064 3.106 -3.240 1.00 1.00 C ATOM 718 O LEU A 46 -1.216 3.287 -2.918 1.00 1.00 O ATOM 719 CB LEU A 46 1.908 2.976 -1.612 1.00 1.00 C ATOM 720 CG LEU A 46 1.730 4.508 -1.745 1.00 1.00 C ATOM 721 CD1 LEU A 46 0.370 4.920 -1.156 1.00 1.00 C ATOM 722 CD2 LEU A 46 2.855 5.207 -0.977 1.00 1.00 C ATOM 0 H LEU A 46 2.552 1.167 -3.178 1.00 1.00 H new ATOM 0 HA LEU A 46 0.198 1.623 -1.745 1.00 1.00 H new ATOM 0 HB2 LEU A 46 1.840 2.695 -0.561 1.00 1.00 H new ATOM 0 HB3 LEU A 46 2.905 2.698 -1.953 1.00 1.00 H new ATOM 0 HG LEU A 46 1.767 4.795 -2.796 1.00 1.00 H new ATOM 0 HD11 LEU A 46 0.245 5.999 -1.250 1.00 1.00 H new ATOM 0 HD12 LEU A 46 -0.429 4.414 -1.697 1.00 1.00 H new ATOM 0 HD13 LEU A 46 0.330 4.640 -0.103 1.00 1.00 H new ATOM 0 HD21 LEU A 46 2.739 6.287 -1.064 1.00 1.00 H new ATOM 0 HD22 LEU A 46 2.810 4.921 0.074 1.00 1.00 H new ATOM 0 HD23 LEU A 46 3.818 4.911 -1.393 1.00 1.00 H new ATOM 734 N ALA A 47 0.470 3.667 -4.284 1.00 1.00 N ATOM 735 CA ALA A 47 -0.354 4.580 -5.106 1.00 1.00 C ATOM 736 C ALA A 47 -1.543 3.835 -5.686 1.00 1.00 C ATOM 737 O ALA A 47 -2.685 4.202 -5.466 1.00 1.00 O ATOM 738 CB ALA A 47 0.517 5.110 -6.253 1.00 1.00 C ATOM 0 H ALA A 47 1.431 3.534 -4.599 1.00 1.00 H new ATOM 0 HA ALA A 47 -0.721 5.400 -4.489 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -0.071 5.787 -6.873 1.00 1.00 H new ATOM 0 HB2 ALA A 47 1.373 5.646 -5.842 1.00 1.00 H new ATOM 0 HB3 ALA A 47 0.868 4.275 -6.859 1.00 1.00 H new ATOM 744 N GLU A 48 -1.255 2.794 -6.409 1.00 1.00 N ATOM 745 CA GLU A 48 -2.349 2.006 -7.014 1.00 1.00 C ATOM 746 C GLU A 48 -3.356 1.569 -5.958 1.00 1.00 C ATOM 747 O GLU A 48 -4.530 1.409 -6.244 1.00 1.00 O ATOM 748 CB GLU A 48 -1.738 0.749 -7.648 1.00 1.00 C ATOM 749 CG GLU A 48 -1.650 0.937 -9.162 1.00 1.00 C ATOM 750 CD GLU A 48 -0.736 -0.142 -9.747 1.00 1.00 C ATOM 751 OE1 GLU A 48 0.372 -0.242 -9.245 1.00 1.00 O ATOM 752 OE2 GLU A 48 -1.198 -0.808 -10.658 1.00 1.00 O ATOM 0 H GLU A 48 -0.312 2.458 -6.605 1.00 1.00 H new ATOM 0 HA GLU A 48 -2.861 2.621 -7.754 1.00 1.00 H new ATOM 0 HB2 GLU A 48 -0.746 0.565 -7.235 1.00 1.00 H new ATOM 0 HB3 GLU A 48 -2.348 -0.123 -7.413 1.00 1.00 H new ATOM 0 HG2 GLU A 48 -2.643 0.871 -9.608 1.00 1.00 H new ATOM 0 HG3 GLU A 48 -1.260 1.928 -9.396 1.00 1.00 H new ATOM 759 N ALA A 49 -2.892 1.395 -4.746 1.00 1.00 N ATOM 760 CA ALA A 49 -3.832 0.959 -3.688 1.00 1.00 C ATOM 761 C ALA A 49 -4.720 2.084 -3.208 1.00 1.00 C ATOM 762 O ALA A 49 -5.902 2.064 -3.441 1.00 1.00 O ATOM 763 CB ALA A 49 -3.057 0.446 -2.482 1.00 1.00 C ATOM 0 H ALA A 49 -1.925 1.534 -4.454 1.00 1.00 H new ATOM 0 HA ALA A 49 -4.451 0.178 -4.128 1.00 1.00 H new ATOM 0 HB1 ALA A 49 -3.756 0.128 -1.709 1.00 1.00 H new ATOM 0 HB2 ALA A 49 -2.437 -0.399 -2.781 1.00 1.00 H new ATOM 0 HB3 ALA A 49 -2.423 1.242 -2.092 1.00 1.00 H new ATOM 769 N LYS A 50 -4.140 3.055 -2.536 1.00 1.00 N ATOM 770 CA LYS A 50 -4.981 4.180 -2.037 1.00 1.00 C ATOM 771 C LYS A 50 -6.020 4.549 -3.088 1.00 1.00 C ATOM 772 O LYS A 50 -7.063 5.087 -2.773 1.00 1.00 O ATOM 773 CB LYS A 50 -4.092 5.400 -1.707 1.00 1.00 C ATOM 774 CG LYS A 50 -2.920 4.980 -0.783 1.00 1.00 C ATOM 775 CD LYS A 50 -3.400 4.781 0.664 1.00 1.00 C ATOM 776 CE LYS A 50 -2.593 3.639 1.310 1.00 1.00 C ATOM 777 NZ LYS A 50 -2.722 3.696 2.792 1.00 1.00 N ATOM 0 H LYS A 50 -3.145 3.113 -2.318 1.00 1.00 H new ATOM 0 HA LYS A 50 -5.494 3.869 -1.127 1.00 1.00 H new ATOM 0 HB2 LYS A 50 -3.701 5.833 -2.628 1.00 1.00 H new ATOM 0 HB3 LYS A 50 -4.688 6.172 -1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 50 -2.475 4.056 -1.152 1.00 1.00 H new ATOM 0 HG3 LYS A 50 -2.141 5.742 -0.809 1.00 1.00 H new ATOM 0 HD2 LYS A 50 -3.271 5.702 1.233 1.00 1.00 H new ATOM 0 HD3 LYS A 50 -4.464 4.544 0.678 1.00 1.00 H new ATOM 0 HE2 LYS A 50 -2.951 2.677 0.943 1.00 1.00 H new ATOM 0 HE3 LYS A 50 -1.544 3.718 1.025 1.00 1.00 H new ATOM 0 HZ1 LYS A 50 -1.872 3.287 3.230 1.00 1.00 H new ATOM 0 HZ2 LYS A 50 -2.825 4.686 3.094 1.00 1.00 H new ATOM 0 HZ3 LYS A 50 -3.559 3.155 3.089 1.00 1.00 H new ATOM 791 N LYS A 51 -5.713 4.251 -4.328 1.00 1.00 N ATOM 792 CA LYS A 51 -6.680 4.551 -5.393 1.00 1.00 C ATOM 793 C LYS A 51 -7.840 3.549 -5.293 1.00 1.00 C ATOM 794 O LYS A 51 -8.993 3.928 -5.345 1.00 1.00 O ATOM 795 CB LYS A 51 -5.987 4.396 -6.759 1.00 1.00 C ATOM 796 CG LYS A 51 -6.926 4.917 -7.855 1.00 1.00 C ATOM 797 CD LYS A 51 -6.152 5.058 -9.172 1.00 1.00 C ATOM 798 CE LYS A 51 -7.016 5.817 -10.185 1.00 1.00 C ATOM 799 NZ LYS A 51 -8.408 5.285 -10.194 1.00 1.00 N ATOM 0 H LYS A 51 -4.841 3.818 -4.632 1.00 1.00 H new ATOM 0 HA LYS A 51 -7.055 5.569 -5.289 1.00 1.00 H new ATOM 0 HB2 LYS A 51 -5.049 4.951 -6.771 1.00 1.00 H new ATOM 0 HB3 LYS A 51 -5.740 3.350 -6.940 1.00 1.00 H new ATOM 0 HG2 LYS A 51 -7.764 4.232 -7.986 1.00 1.00 H new ATOM 0 HG3 LYS A 51 -7.344 5.880 -7.562 1.00 1.00 H new ATOM 0 HD2 LYS A 51 -5.216 5.591 -9.003 1.00 1.00 H new ATOM 0 HD3 LYS A 51 -5.892 4.074 -9.562 1.00 1.00 H new ATOM 0 HE2 LYS A 51 -7.029 6.878 -9.937 1.00 1.00 H new ATOM 0 HE3 LYS A 51 -6.581 5.728 -11.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 51 -8.876 5.553 -11.083 1.00 1.00 H new ATOM 0 HZ2 LYS A 51 -8.384 4.248 -10.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 51 -8.937 5.682 -9.391 1.00 1.00 H new ATOM 813 N LEU A 52 -7.505 2.271 -5.143 1.00 1.00 N ATOM 814 CA LEU A 52 -8.585 1.245 -5.026 1.00 1.00 C ATOM 815 C LEU A 52 -9.584 1.669 -3.960 1.00 1.00 C ATOM 816 O LEU A 52 -10.735 1.288 -3.999 1.00 1.00 O ATOM 817 CB LEU A 52 -7.945 -0.175 -4.698 1.00 1.00 C ATOM 818 CG LEU A 52 -8.171 -0.668 -3.202 1.00 1.00 C ATOM 819 CD1 LEU A 52 -7.986 -2.211 -3.138 1.00 1.00 C ATOM 820 CD2 LEU A 52 -7.138 0.009 -2.262 1.00 1.00 C ATOM 0 H LEU A 52 -6.551 1.914 -5.099 1.00 1.00 H new ATOM 0 HA LEU A 52 -9.120 1.161 -5.972 1.00 1.00 H new ATOM 0 HB2 LEU A 52 -8.365 -0.915 -5.379 1.00 1.00 H new ATOM 0 HB3 LEU A 52 -6.874 -0.132 -4.896 1.00 1.00 H new ATOM 0 HG LEU A 52 -9.178 -0.400 -2.883 1.00 1.00 H new ATOM 0 HD11 LEU A 52 -8.140 -2.554 -2.115 1.00 1.00 H new ATOM 0 HD12 LEU A 52 -8.711 -2.692 -3.795 1.00 1.00 H new ATOM 0 HD13 LEU A 52 -6.977 -2.470 -3.460 1.00 1.00 H new ATOM 0 HD21 LEU A 52 -7.298 -0.333 -1.239 1.00 1.00 H new ATOM 0 HD22 LEU A 52 -6.129 -0.255 -2.579 1.00 1.00 H new ATOM 0 HD23 LEU A 52 -7.260 1.091 -2.306 1.00 1.00 H new ATOM 832 N ASN A 53 -9.127 2.453 -3.022 1.00 1.00 N ATOM 833 CA ASN A 53 -10.047 2.906 -1.954 1.00 1.00 C ATOM 834 C ASN A 53 -10.914 4.064 -2.437 1.00 1.00 C ATOM 835 O ASN A 53 -12.116 4.029 -2.315 1.00 1.00 O ATOM 836 CB ASN A 53 -9.204 3.380 -0.769 1.00 1.00 C ATOM 837 CG ASN A 53 -10.117 3.619 0.439 1.00 1.00 C ATOM 838 OD1 ASN A 53 -10.896 2.768 0.819 1.00 1.00 O ATOM 839 ND2 ASN A 53 -10.052 4.760 1.069 1.00 1.00 N ATOM 0 H ASN A 53 -8.168 2.793 -2.953 1.00 1.00 H new ATOM 0 HA ASN A 53 -10.700 2.081 -1.669 1.00 1.00 H new ATOM 0 HB2 ASN A 53 -8.447 2.635 -0.525 1.00 1.00 H new ATOM 0 HB3 ASN A 53 -8.676 4.298 -1.028 1.00 1.00 H new ATOM 0 HD21 ASN A 53 -10.653 4.933 1.875 1.00 1.00 H new ATOM 0 HD22 ASN A 53 -9.400 5.479 0.756 1.00 1.00 H new ATOM 846 N ASP A 54 -10.283 5.064 -2.985 1.00 1.00 N ATOM 847 CA ASP A 54 -11.054 6.238 -3.481 1.00 1.00 C ATOM 848 C ASP A 54 -12.247 5.809 -4.340 1.00 1.00 C ATOM 849 O ASP A 54 -13.291 6.429 -4.304 1.00 1.00 O ATOM 850 CB ASP A 54 -10.118 7.094 -4.348 1.00 1.00 C ATOM 851 CG ASP A 54 -9.259 7.985 -3.446 1.00 1.00 C ATOM 852 OD1 ASP A 54 -9.237 7.697 -2.261 1.00 1.00 O ATOM 853 OD2 ASP A 54 -8.675 8.907 -3.995 1.00 1.00 O ATOM 0 H ASP A 54 -9.272 5.120 -3.111 1.00 1.00 H new ATOM 0 HA ASP A 54 -11.431 6.792 -2.622 1.00 1.00 H new ATOM 0 HB2 ASP A 54 -9.481 6.452 -4.957 1.00 1.00 H new ATOM 0 HB3 ASP A 54 -10.701 7.708 -5.035 1.00 1.00 H new ATOM 858 N ALA A 55 -12.071 4.757 -5.095 1.00 1.00 N ATOM 859 CA ALA A 55 -13.188 4.284 -5.963 1.00 1.00 C ATOM 860 C ALA A 55 -14.148 3.368 -5.206 1.00 1.00 C ATOM 861 O ALA A 55 -15.232 3.087 -5.679 1.00 1.00 O ATOM 862 CB ALA A 55 -12.585 3.495 -7.133 1.00 1.00 C ATOM 0 H ALA A 55 -11.212 4.210 -5.148 1.00 1.00 H new ATOM 0 HA ALA A 55 -13.748 5.153 -6.307 1.00 1.00 H new ATOM 0 HB1 ALA A 55 -13.385 3.139 -7.782 1.00 1.00 H new ATOM 0 HB2 ALA A 55 -11.917 4.142 -7.702 1.00 1.00 H new ATOM 0 HB3 ALA A 55 -12.024 2.644 -6.747 1.00 1.00 H new ATOM 868 N GLN A 56 -13.729 2.919 -4.051 1.00 1.00 N ATOM 869 CA GLN A 56 -14.602 2.017 -3.247 1.00 1.00 C ATOM 870 C GLN A 56 -14.667 2.476 -1.790 1.00 1.00 C ATOM 871 O GLN A 56 -14.980 1.703 -0.905 1.00 1.00 O ATOM 872 CB GLN A 56 -14.000 0.598 -3.305 1.00 1.00 C ATOM 873 CG GLN A 56 -14.772 -0.235 -4.329 1.00 1.00 C ATOM 874 CD GLN A 56 -16.061 -0.747 -3.684 1.00 1.00 C ATOM 875 OE1 GLN A 56 -16.548 -0.108 -2.654 1.00 1.00 O flip ATOM 876 NE2 GLN A 56 -16.634 -1.729 -4.108 1.00 1.00 N flip ATOM 0 H GLN A 56 -12.825 3.137 -3.633 1.00 1.00 H new ATOM 0 HA GLN A 56 -15.613 2.033 -3.654 1.00 1.00 H new ATOM 0 HB2 GLN A 56 -12.946 0.648 -3.579 1.00 1.00 H new ATOM 0 HB3 GLN A 56 -14.052 0.128 -2.323 1.00 1.00 H new ATOM 0 HG2 GLN A 56 -15.004 0.368 -5.207 1.00 1.00 H new ATOM 0 HG3 GLN A 56 -14.163 -1.072 -4.669 1.00 1.00 H new ATOM 0 HE21 GLN A 56 -16.258 -2.232 -4.912 1.00 1.00 H new ATOM 0 HE22 GLN A 56 -17.492 -2.052 -3.660 1.00 1.00 H new ATOM 885 N ALA A 57 -14.384 3.730 -1.567 1.00 1.00 N ATOM 886 CA ALA A 57 -14.428 4.233 -0.181 1.00 1.00 C ATOM 887 C ALA A 57 -15.849 4.640 0.253 1.00 1.00 C ATOM 888 O ALA A 57 -16.267 4.323 1.347 1.00 1.00 O ATOM 889 CB ALA A 57 -13.497 5.443 -0.047 1.00 1.00 C ATOM 0 H ALA A 57 -14.128 4.414 -2.279 1.00 1.00 H new ATOM 0 HA ALA A 57 -14.103 3.421 0.469 1.00 1.00 H new ATOM 0 HB1 ALA A 57 -13.529 5.815 0.977 1.00 1.00 H new ATOM 0 HB2 ALA A 57 -12.477 5.147 -0.294 1.00 1.00 H new ATOM 0 HB3 ALA A 57 -13.821 6.229 -0.729 1.00 1.00 H new ATOM 895 N PRO A 58 -16.576 5.340 -0.611 1.00 1.00 N ATOM 896 CA PRO A 58 -17.935 5.770 -0.273 1.00 1.00 C ATOM 897 C PRO A 58 -18.853 4.576 -0.027 1.00 1.00 C ATOM 898 O PRO A 58 -18.412 3.445 -0.005 1.00 1.00 O ATOM 899 CB PRO A 58 -18.417 6.567 -1.501 1.00 1.00 C ATOM 900 CG PRO A 58 -17.208 6.688 -2.474 1.00 1.00 C ATOM 901 CD PRO A 58 -16.110 5.750 -1.949 1.00 1.00 C ATOM 0 HA PRO A 58 -17.949 6.361 0.643 1.00 1.00 H new ATOM 0 HB2 PRO A 58 -19.252 6.060 -1.985 1.00 1.00 H new ATOM 0 HB3 PRO A 58 -18.772 7.554 -1.204 1.00 1.00 H new ATOM 0 HG2 PRO A 58 -17.500 6.411 -3.487 1.00 1.00 H new ATOM 0 HG3 PRO A 58 -16.849 7.716 -2.516 1.00 1.00 H new ATOM 0 HD2 PRO A 58 -15.979 4.889 -2.604 1.00 1.00 H new ATOM 0 HD3 PRO A 58 -15.147 6.259 -1.894 1.00 1.00 H new ATOM 909 N LYS A 59 -20.116 4.848 0.151 1.00 1.00 N ATOM 910 CA LYS A 59 -21.072 3.740 0.401 1.00 1.00 C ATOM 911 C LYS A 59 -21.548 3.117 -0.907 1.00 1.00 C ATOM 912 O LYS A 59 -22.649 3.377 -1.357 1.00 1.00 O ATOM 913 CB LYS A 59 -22.290 4.306 1.149 1.00 1.00 C ATOM 914 CG LYS A 59 -21.833 4.939 2.475 1.00 1.00 C ATOM 915 CD LYS A 59 -22.772 6.099 2.834 1.00 1.00 C ATOM 916 CE LYS A 59 -22.436 7.325 1.974 1.00 1.00 C ATOM 917 NZ LYS A 59 -23.680 7.896 1.384 1.00 1.00 N ATOM 0 H LYS A 59 -20.523 5.783 0.134 1.00 1.00 H new ATOM 0 HA LYS A 59 -20.570 2.971 0.989 1.00 1.00 H new ATOM 0 HB2 LYS A 59 -22.794 5.051 0.533 1.00 1.00 H new ATOM 0 HB3 LYS A 59 -23.011 3.512 1.343 1.00 1.00 H new ATOM 0 HG2 LYS A 59 -21.839 4.192 3.269 1.00 1.00 H new ATOM 0 HG3 LYS A 59 -20.808 5.300 2.385 1.00 1.00 H new ATOM 0 HD2 LYS A 59 -23.809 5.803 2.673 1.00 1.00 H new ATOM 0 HD3 LYS A 59 -22.672 6.346 3.891 1.00 1.00 H new ATOM 0 HE2 LYS A 59 -21.934 8.078 2.582 1.00 1.00 H new ATOM 0 HE3 LYS A 59 -21.744 7.043 1.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 59 -23.440 8.725 0.804 1.00 1.00 H new ATOM 0 HZ2 LYS A 59 -24.143 7.179 0.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 59 -24.326 8.182 2.147 1.00 1.00 H new ATOM 931 N ALA A 60 -20.712 2.302 -1.494 1.00 1.00 N ATOM 932 CA ALA A 60 -21.099 1.651 -2.771 1.00 1.00 C ATOM 933 C ALA A 60 -21.768 2.650 -3.712 1.00 1.00 C ATOM 934 O ALA A 60 -22.986 2.710 -3.661 1.00 1.00 O ATOM 935 CB ALA A 60 -22.093 0.524 -2.457 1.00 1.00 C ATOM 936 OXT ALA A 60 -21.026 3.297 -4.434 1.00 1.00 O ATOM 0 H ALA A 60 -19.784 2.062 -1.144 1.00 1.00 H new ATOM 0 HA ALA A 60 -20.204 1.262 -3.257 1.00 1.00 H new ATOM 0 HB1 ALA A 60 -22.390 0.032 -3.383 1.00 1.00 H new ATOM 0 HB2 ALA A 60 -21.622 -0.203 -1.795 1.00 1.00 H new ATOM 0 HB3 ALA A 60 -22.974 0.941 -1.969 1.00 1.00 H new TER 942 ALA A 60