USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ 136:sc= 0.00447 (180deg=-0.136) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.21 USER MOD Single : A 5 GLN : amide:sc= -0.534 K(o=-0.53,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.0253 X(o=-0.025,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.202 K(o=-0.2,f=-1.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.779 1.169 -6.609 1.00 0.00 N ATOM 2 CA GLU A 1 12.921 1.283 -5.401 1.00 0.00 C ATOM 3 C GLU A 1 13.674 0.853 -4.147 1.00 0.00 C ATOM 4 O GLU A 1 14.440 -0.111 -4.170 1.00 0.00 O ATOM 5 CB GLU A 1 11.682 0.408 -5.599 1.00 0.00 C ATOM 6 CG GLU A 1 12.006 -1.061 -5.821 1.00 0.00 C ATOM 7 CD GLU A 1 11.185 -1.980 -4.937 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.059 -1.685 -3.729 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.669 -2.994 -5.451 1.00 0.00 O ATOM 0 H1 GLU A 1 13.234 0.737 -7.382 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.099 2.115 -6.898 1.00 0.00 H new ATOM 0 H3 GLU A 1 14.605 0.575 -6.393 1.00 0.00 H new ATOM 0 HA GLU A 1 12.629 2.324 -5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.037 0.502 -4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.117 0.780 -6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.828 -1.314 -6.866 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.066 -1.229 -5.628 1.00 0.00 H new ATOM 18 N THR A 2 13.450 1.573 -3.052 1.00 0.00 N ATOM 19 CA THR A 2 14.106 1.267 -1.786 1.00 0.00 C ATOM 20 C THR A 2 13.129 0.610 -0.814 1.00 0.00 C ATOM 21 O THR A 2 11.921 0.841 -0.885 1.00 0.00 O ATOM 22 CB THR A 2 14.689 2.542 -1.168 1.00 0.00 C ATOM 23 OG1 THR A 2 14.926 2.367 0.218 1.00 0.00 O ATOM 24 CG2 THR A 2 13.794 3.752 -1.331 1.00 0.00 C ATOM 0 H THR A 2 12.818 2.373 -3.016 1.00 0.00 H new ATOM 0 HA THR A 2 14.918 0.567 -1.983 1.00 0.00 H new ATOM 0 HB THR A 2 15.619 2.723 -1.708 1.00 0.00 H new ATOM 0 HG1 THR A 2 15.300 3.192 0.593 1.00 0.00 H new ATOM 0 HG21 THR A 2 14.267 4.619 -0.871 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.634 3.946 -2.392 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.835 3.563 -0.848 1.00 0.00 H new ATOM 32 N PRO A 3 13.639 -0.223 0.111 1.00 0.00 N ATOM 33 CA PRO A 3 12.804 -0.915 1.098 1.00 0.00 C ATOM 34 C PRO A 3 11.811 0.021 1.778 1.00 0.00 C ATOM 35 O PRO A 3 10.676 -0.362 2.062 1.00 0.00 O ATOM 36 CB PRO A 3 13.824 -1.441 2.107 1.00 0.00 C ATOM 37 CG PRO A 3 15.067 -1.641 1.311 1.00 0.00 C ATOM 38 CD PRO A 3 15.069 -0.557 0.266 1.00 0.00 C ATOM 0 HA PRO A 3 12.190 -1.693 0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.982 -0.731 2.918 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.489 -2.374 2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.951 -1.574 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.080 -2.628 0.849 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.650 0.308 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.504 -0.904 -0.671 1.00 0.00 H new ATOM 46 N ALA A 4 12.244 1.251 2.035 1.00 0.00 N ATOM 47 CA ALA A 4 11.391 2.241 2.678 1.00 0.00 C ATOM 48 C ALA A 4 10.200 2.590 1.793 1.00 0.00 C ATOM 49 O ALA A 4 9.063 2.653 2.260 1.00 0.00 O ATOM 50 CB ALA A 4 12.190 3.492 3.012 1.00 0.00 C ATOM 0 H ALA A 4 13.181 1.585 1.807 1.00 0.00 H new ATOM 0 HA ALA A 4 11.010 1.812 3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.539 4.222 3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 4 13.005 3.233 3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.599 3.918 2.096 1.00 0.00 H new ATOM 56 N GLN A 5 10.469 2.811 0.510 1.00 0.00 N ATOM 57 CA GLN A 5 9.421 3.149 -0.445 1.00 0.00 C ATOM 58 C GLN A 5 8.452 1.983 -0.615 1.00 0.00 C ATOM 59 O GLN A 5 7.234 2.161 -0.575 1.00 0.00 O ATOM 60 CB GLN A 5 10.036 3.523 -1.796 1.00 0.00 C ATOM 61 CG GLN A 5 9.981 5.011 -2.099 1.00 0.00 C ATOM 62 CD GLN A 5 10.581 5.354 -3.448 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.874 5.436 -4.453 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.893 5.557 -3.478 1.00 0.00 N ATOM 0 H GLN A 5 11.405 2.762 0.108 1.00 0.00 H new ATOM 0 HA GLN A 5 8.868 4.005 -0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.075 3.195 -1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.515 2.981 -2.585 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.944 5.346 -2.071 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.513 5.557 -1.320 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.441 5.479 -2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.353 5.791 -4.358 1.00 0.00 H new ATOM 73 N ARG A 6 9.005 0.788 -0.801 1.00 0.00 N ATOM 74 CA ARG A 6 8.196 -0.414 -0.974 1.00 0.00 C ATOM 75 C ARG A 6 7.249 -0.605 0.207 1.00 0.00 C ATOM 76 O ARG A 6 6.028 -0.611 0.043 1.00 0.00 O ATOM 77 CB ARG A 6 9.097 -1.641 -1.121 1.00 0.00 C ATOM 78 CG ARG A 6 8.362 -2.884 -1.593 1.00 0.00 C ATOM 79 CD ARG A 6 9.020 -3.491 -2.822 1.00 0.00 C ATOM 80 NE ARG A 6 8.525 -4.838 -3.099 1.00 0.00 N ATOM 81 CZ ARG A 6 9.185 -5.736 -3.827 1.00 0.00 C ATOM 82 NH1 ARG A 6 10.365 -5.436 -4.357 1.00 0.00 N ATOM 83 NH2 ARG A 6 8.664 -6.939 -4.027 1.00 0.00 N ATOM 0 H ARG A 6 10.011 0.626 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 6 7.601 -0.296 -1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.896 -1.412 -1.826 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.569 -1.851 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.340 -3.621 -0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.327 -2.630 -1.822 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.835 -2.852 -3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.100 -3.524 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 6 7.620 -5.106 -2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.771 -4.512 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.865 -6.129 -4.914 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.758 -7.176 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.169 -7.627 -4.585 1.00 0.00 H new ATOM 97 N GLN A 7 7.823 -0.756 1.398 1.00 0.00 N ATOM 98 CA GLN A 7 7.035 -0.944 2.612 1.00 0.00 C ATOM 99 C GLN A 7 5.946 0.118 2.721 1.00 0.00 C ATOM 100 O GLN A 7 4.824 -0.167 3.139 1.00 0.00 O ATOM 101 CB GLN A 7 7.940 -0.898 3.845 1.00 0.00 C ATOM 102 CG GLN A 7 7.710 -2.048 4.812 1.00 0.00 C ATOM 103 CD GLN A 7 6.459 -1.865 5.648 1.00 0.00 C ATOM 104 OE1 GLN A 7 5.519 -2.656 5.562 1.00 0.00 O ATOM 105 NE2 GLN A 7 6.441 -0.818 6.465 1.00 0.00 N ATOM 0 H GLN A 7 8.832 -0.752 1.548 1.00 0.00 H new ATOM 0 HA GLN A 7 6.558 -1.923 2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.981 -0.909 3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.779 0.044 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.635 -2.980 4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.573 -2.141 5.471 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.242 -0.188 6.504 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.626 -0.644 7.053 1.00 0.00 H new ATOM 114 N ALA A 8 6.285 1.341 2.331 1.00 0.00 N ATOM 115 CA ALA A 8 5.335 2.444 2.373 1.00 0.00 C ATOM 116 C ALA A 8 4.133 2.146 1.486 1.00 0.00 C ATOM 117 O ALA A 8 2.988 2.398 1.864 1.00 0.00 O ATOM 118 CB ALA A 8 6.007 3.740 1.944 1.00 0.00 C ATOM 0 H ALA A 8 7.210 1.593 1.983 1.00 0.00 H new ATOM 0 HA ALA A 8 4.985 2.560 3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.284 4.554 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.836 3.960 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.384 3.635 0.927 1.00 0.00 H new ATOM 124 N ARG A 9 4.404 1.598 0.305 1.00 0.00 N ATOM 125 CA ARG A 9 3.347 1.253 -0.636 1.00 0.00 C ATOM 126 C ARG A 9 2.445 0.173 -0.051 1.00 0.00 C ATOM 127 O ARG A 9 1.222 0.236 -0.176 1.00 0.00 O ATOM 128 CB ARG A 9 3.945 0.775 -1.960 1.00 0.00 C ATOM 129 CG ARG A 9 2.914 0.596 -3.062 1.00 0.00 C ATOM 130 CD ARG A 9 3.502 0.901 -4.431 1.00 0.00 C ATOM 131 NE ARG A 9 4.559 -0.040 -4.794 1.00 0.00 N ATOM 132 CZ ARG A 9 5.421 0.162 -5.788 1.00 0.00 C ATOM 133 NH1 ARG A 9 5.355 1.268 -6.519 1.00 0.00 N ATOM 134 NH2 ARG A 9 6.353 -0.744 -6.051 1.00 0.00 N ATOM 0 H ARG A 9 5.346 1.384 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 9 2.750 2.146 -0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.697 1.492 -2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.458 -0.172 -1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.537 -0.427 -3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.064 1.252 -2.876 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.712 0.866 -5.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.902 1.915 -4.436 1.00 0.00 H new ATOM 0 HE ARG A 9 4.641 -0.902 -4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.641 1.969 -6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.018 1.417 -7.279 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.409 -1.595 -5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.014 -0.590 -6.813 1.00 0.00 H new ATOM 148 N LEU A 10 3.057 -0.816 0.595 1.00 0.00 N ATOM 149 CA LEU A 10 2.308 -1.906 1.205 1.00 0.00 C ATOM 150 C LEU A 10 1.362 -1.372 2.275 1.00 0.00 C ATOM 151 O LEU A 10 0.237 -1.850 2.419 1.00 0.00 O ATOM 152 CB LEU A 10 3.261 -2.933 1.821 1.00 0.00 C ATOM 153 CG LEU A 10 4.533 -3.215 1.017 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.272 -4.412 1.595 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.200 -3.450 -0.450 1.00 0.00 C ATOM 0 H LEU A 10 4.068 -0.883 0.708 1.00 0.00 H new ATOM 0 HA LEU A 10 1.721 -2.392 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.549 -2.587 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.721 -3.870 1.954 1.00 0.00 H new ATOM 0 HG LEU A 10 5.183 -2.342 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.174 -4.599 1.012 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.545 -4.206 2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.627 -5.290 1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.117 -3.649 -1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.530 -4.305 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.714 -2.564 -0.859 1.00 0.00 H new ATOM 167 N LEU A 11 1.828 -0.377 3.023 1.00 0.00 N ATOM 168 CA LEU A 11 1.029 0.226 4.078 1.00 0.00 C ATOM 169 C LEU A 11 -0.163 0.978 3.496 1.00 0.00 C ATOM 170 O LEU A 11 -1.291 0.833 3.967 1.00 0.00 O ATOM 171 CB LEU A 11 1.886 1.171 4.911 1.00 0.00 C ATOM 172 CG LEU A 11 1.453 1.324 6.370 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.068 1.945 6.455 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.486 -0.020 7.081 1.00 0.00 C ATOM 0 H LEU A 11 2.758 0.028 2.916 1.00 0.00 H new ATOM 0 HA LEU A 11 0.652 -0.572 4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.916 0.816 4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.877 2.154 4.441 1.00 0.00 H new ATOM 0 HG LEU A 11 2.156 1.991 6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.222 2.046 7.501 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.081 2.929 5.986 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.649 1.307 5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.175 0.109 8.118 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.808 -0.712 6.582 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.499 -0.421 7.054 1.00 0.00 H new ATOM 185 N ARG A 12 0.094 1.781 2.468 1.00 0.00 N ATOM 186 CA ARG A 12 -0.960 2.554 1.821 1.00 0.00 C ATOM 187 C ARG A 12 -1.925 1.637 1.076 1.00 0.00 C ATOM 188 O ARG A 12 -3.143 1.765 1.204 1.00 0.00 O ATOM 189 CB ARG A 12 -0.354 3.572 0.853 1.00 0.00 C ATOM 190 CG ARG A 12 -1.241 4.782 0.609 1.00 0.00 C ATOM 191 CD ARG A 12 -1.302 5.685 1.831 1.00 0.00 C ATOM 192 NE ARG A 12 -0.068 6.446 2.011 1.00 0.00 N ATOM 193 CZ ARG A 12 0.283 7.028 3.156 1.00 0.00 C ATOM 194 NH1 ARG A 12 -0.502 6.937 4.223 1.00 0.00 N ATOM 195 NH2 ARG A 12 1.422 7.702 3.235 1.00 0.00 N ATOM 0 H ARG A 12 1.022 1.913 2.066 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.515 3.085 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.605 3.908 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.154 3.081 -0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.862 5.346 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.247 4.451 0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.141 6.373 1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.488 5.081 2.719 1.00 0.00 H new ATOM 0 HE ARG A 12 0.561 6.537 1.213 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.379 6.419 4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.228 7.385 5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.029 7.775 2.419 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.691 8.148 4.112 1.00 0.00 H new ATOM 209 N MET A 13 -1.372 0.710 0.299 1.00 0.00 N ATOM 210 CA MET A 13 -2.184 -0.232 -0.465 1.00 0.00 C ATOM 211 C MET A 13 -3.130 -0.998 0.453 1.00 0.00 C ATOM 212 O MET A 13 -4.349 -0.939 0.293 1.00 0.00 O ATOM 213 CB MET A 13 -1.289 -1.210 -1.228 1.00 0.00 C ATOM 214 CG MET A 13 -1.894 -1.696 -2.535 1.00 0.00 C ATOM 215 SD MET A 13 -1.684 -3.470 -2.784 1.00 0.00 S ATOM 216 CE MET A 13 -0.178 -3.501 -3.753 1.00 0.00 C ATOM 0 H MET A 13 -0.366 0.591 0.182 1.00 0.00 H new ATOM 0 HA MET A 13 -2.779 0.335 -1.181 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.334 -0.728 -1.437 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.080 -2.070 -0.592 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.957 -1.455 -2.550 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.434 -1.160 -3.365 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.083 -4.533 -3.987 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.330 -2.946 -4.679 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.631 -3.043 -3.184 1.00 0.00 H new ATOM 226 N SER A 14 -2.560 -1.712 1.418 1.00 0.00 N ATOM 227 CA SER A 14 -3.353 -2.483 2.365 1.00 0.00 C ATOM 228 C SER A 14 -4.254 -1.564 3.183 1.00 0.00 C ATOM 229 O SER A 14 -5.346 -1.953 3.597 1.00 0.00 O ATOM 230 CB SER A 14 -2.439 -3.286 3.294 1.00 0.00 C ATOM 231 OG SER A 14 -2.859 -4.637 3.382 1.00 0.00 O ATOM 0 H SER A 14 -1.552 -1.772 1.564 1.00 0.00 H new ATOM 0 HA SER A 14 -3.981 -3.175 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.414 -3.244 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.440 -2.837 4.287 1.00 0.00 H new ATOM 0 HG SER A 14 -2.258 -5.128 3.980 1.00 0.00 H new ATOM 237 N ALA A 15 -3.788 -0.338 3.409 1.00 0.00 N ATOM 238 CA ALA A 15 -4.549 0.642 4.173 1.00 0.00 C ATOM 239 C ALA A 15 -5.916 0.883 3.542 1.00 0.00 C ATOM 240 O ALA A 15 -6.949 0.582 4.140 1.00 0.00 O ATOM 241 CB ALA A 15 -3.774 1.948 4.274 1.00 0.00 C ATOM 0 H ALA A 15 -2.886 -0.001 3.073 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.704 0.246 5.177 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.354 2.672 4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.822 1.768 4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.591 2.341 3.274 1.00 0.00 H new ATOM 247 N TYR A 16 -5.914 1.424 2.328 1.00 0.00 N ATOM 248 CA TYR A 16 -7.153 1.702 1.614 1.00 0.00 C ATOM 249 C TYR A 16 -7.896 0.407 1.300 1.00 0.00 C ATOM 250 O TYR A 16 -9.126 0.378 1.264 1.00 0.00 O ATOM 251 CB TYR A 16 -6.863 2.465 0.321 1.00 0.00 C ATOM 252 CG TYR A 16 -8.097 3.047 -0.330 1.00 0.00 C ATOM 253 CD1 TYR A 16 -9.040 3.739 0.420 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.320 2.905 -1.694 1.00 0.00 C ATOM 255 CE1 TYR A 16 -10.170 4.273 -0.171 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.447 3.436 -2.292 1.00 0.00 C ATOM 257 CZ TYR A 16 -10.368 4.119 -1.526 1.00 0.00 C ATOM 258 OH TYR A 16 -11.491 4.649 -2.118 1.00 0.00 O ATOM 0 H TYR A 16 -5.068 1.678 1.819 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.784 2.319 2.254 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.161 3.271 0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.373 1.794 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.888 3.862 1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.601 2.371 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.894 4.808 0.426 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.606 3.317 -3.354 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.478 4.453 -3.078 1.00 0.00 H new ATOM 268 N ALA A 17 -7.139 -0.661 1.074 1.00 0.00 N ATOM 269 CA ALA A 17 -7.723 -1.960 0.763 1.00 0.00 C ATOM 270 C ALA A 17 -8.575 -2.468 1.921 1.00 0.00 C ATOM 271 O ALA A 17 -9.771 -2.714 1.764 1.00 0.00 O ATOM 272 CB ALA A 17 -6.629 -2.964 0.430 1.00 0.00 C ATOM 0 H ALA A 17 -6.119 -0.653 1.100 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.370 -1.843 -0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.079 -3.930 0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.063 -2.613 -0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.960 -3.070 1.284 1.00 0.00 H new ATOM 278 N ALA A 18 -7.951 -2.622 3.084 1.00 0.00 N ATOM 279 CA ALA A 18 -8.652 -3.100 4.269 1.00 0.00 C ATOM 280 C ALA A 18 -9.790 -2.160 4.648 1.00 0.00 C ATOM 281 O ALA A 18 -10.851 -2.599 5.093 1.00 0.00 O ATOM 282 CB ALA A 18 -7.682 -3.254 5.431 1.00 0.00 C ATOM 0 H ALA A 18 -6.961 -2.423 3.231 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.082 -4.075 4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.220 -3.612 6.309 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.905 -3.971 5.164 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.225 -2.290 5.653 1.00 0.00 H new ATOM 288 N LYS A 19 -9.563 -0.862 4.470 1.00 0.00 N ATOM 289 CA LYS A 19 -10.569 0.142 4.792 1.00 0.00 C ATOM 290 C LYS A 19 -11.824 -0.055 3.947 1.00 0.00 C ATOM 291 O LYS A 19 -12.933 -0.136 4.474 1.00 0.00 O ATOM 292 CB LYS A 19 -10.007 1.547 4.571 1.00 0.00 C ATOM 293 CG LYS A 19 -9.275 2.107 5.780 1.00 0.00 C ATOM 294 CD LYS A 19 -8.771 3.517 5.522 1.00 0.00 C ATOM 295 CE LYS A 19 -7.629 3.880 6.457 1.00 0.00 C ATOM 296 NZ LYS A 19 -6.770 4.959 5.894 1.00 0.00 N ATOM 0 H LYS A 19 -8.690 -0.482 4.104 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.838 0.027 5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.325 1.527 3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.824 2.219 4.308 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.943 2.110 6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.435 1.459 6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.437 3.602 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.588 4.226 5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.034 4.202 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.022 2.995 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.003 5.177 6.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.363 4.643 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.343 5.812 5.735 1.00 0.00 H new ATOM 310 N ARG A 20 -11.639 -0.131 2.633 1.00 0.00 N ATOM 311 CA ARG A 20 -12.756 -0.319 1.714 1.00 0.00 C ATOM 312 C ARG A 20 -12.386 -1.294 0.600 1.00 0.00 C ATOM 313 O ARG A 20 -11.220 -1.406 0.221 1.00 0.00 O ATOM 314 CB ARG A 20 -13.182 1.025 1.116 1.00 0.00 C ATOM 315 CG ARG A 20 -14.648 1.354 1.345 1.00 0.00 C ATOM 316 CD ARG A 20 -14.863 2.044 2.682 1.00 0.00 C ATOM 317 NE ARG A 20 -14.977 3.494 2.538 1.00 0.00 N ATOM 318 CZ ARG A 20 -14.813 4.354 3.541 1.00 0.00 C ATOM 319 NH1 ARG A 20 -14.529 3.915 4.761 1.00 0.00 N ATOM 320 NH2 ARG A 20 -14.934 5.656 3.323 1.00 0.00 N ATOM 0 H ARG A 20 -10.727 -0.065 2.181 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.591 -0.739 2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.569 1.816 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.983 1.016 0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.007 1.996 0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.237 0.438 1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.767 1.654 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.033 1.810 3.348 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.195 3.869 1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.435 2.914 4.934 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.404 4.579 5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.153 5.998 2.387 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.809 6.315 4.091 1.00 0.00 H new ATOM 334 N GLN A 21 -13.386 -1.997 0.080 1.00 0.00 N ATOM 335 CA GLN A 21 -13.166 -2.963 -0.990 1.00 0.00 C ATOM 336 C GLN A 21 -14.231 -2.827 -2.074 1.00 0.00 C ATOM 337 O GLN A 21 -15.405 -2.601 -1.780 1.00 0.00 O ATOM 338 CB GLN A 21 -13.168 -4.387 -0.428 1.00 0.00 C ATOM 339 CG GLN A 21 -11.782 -5.002 -0.325 1.00 0.00 C ATOM 340 CD GLN A 21 -11.766 -6.469 -0.708 1.00 0.00 C ATOM 341 OE1 GLN A 21 -12.811 -7.115 -0.781 1.00 0.00 O ATOM 342 NE2 GLN A 21 -10.575 -7.002 -0.955 1.00 0.00 N ATOM 0 H GLN A 21 -14.357 -1.916 0.382 1.00 0.00 H new ATOM 0 HA GLN A 21 -12.193 -2.759 -1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -13.627 -4.378 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -13.790 -5.018 -1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -11.096 -4.454 -0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -11.415 -4.892 0.695 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.735 -6.429 -0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.501 -7.985 -1.217 1.00 0.00 H new ATOM 351 N ALA A 22 -13.813 -2.967 -3.328 1.00 0.00 N ATOM 352 CA ALA A 22 -14.731 -2.860 -4.455 1.00 0.00 C ATOM 353 C ALA A 22 -15.820 -3.924 -4.379 1.00 0.00 C ATOM 354 O ALA A 22 -16.945 -3.709 -4.832 1.00 0.00 O ATOM 355 CB ALA A 22 -13.969 -2.975 -5.767 1.00 0.00 C ATOM 0 H ALA A 22 -12.845 -3.155 -3.589 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.211 -1.883 -4.410 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.666 -2.894 -6.601 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.232 -2.175 -5.831 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.463 -3.939 -5.810 1.00 0.00 H new ATOM 361 N SER A 23 -15.480 -5.072 -3.802 1.00 0.00 N ATOM 362 CA SER A 23 -16.430 -6.170 -3.666 1.00 0.00 C ATOM 363 C SER A 23 -16.904 -6.652 -5.034 1.00 0.00 C ATOM 364 O SER A 23 -17.894 -6.089 -5.548 1.00 0.00 O ATOM 365 CB SER A 23 -17.628 -5.734 -2.822 1.00 0.00 C ATOM 366 OG SER A 23 -17.396 -5.973 -1.444 1.00 0.00 O ATOM 367 OXT SER A 23 -16.281 -7.586 -5.580 1.00 0.00 O ATOM 0 H SER A 23 -14.554 -5.266 -3.421 1.00 0.00 H new ATOM 0 HA SER A 23 -15.924 -6.996 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.823 -4.674 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.519 -6.274 -3.143 1.00 0.00 H new ATOM 0 HG SER A 23 -18.176 -5.684 -0.926 1.00 0.00 H new TER 373 SER A 23