USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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+ -154:sc= -0.72 (180deg=-2.24!) USER MOD Single : A 6 GLN : amide:sc= -2.37 K(o=-2.4,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0325 USER MOD Single : A 31 GLN : amide:sc= -0.0128 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.654 14.943 -14.670 1.00 0.00 N ATOM 2 CA GLU A 1 10.626 15.743 -13.954 1.00 0.00 C ATOM 3 C GLU A 1 9.692 14.846 -13.149 1.00 0.00 C ATOM 4 O GLU A 1 8.540 14.631 -13.527 1.00 0.00 O ATOM 5 CB GLU A 1 9.830 16.547 -14.985 1.00 0.00 C ATOM 6 CG GLU A 1 10.701 17.394 -15.899 1.00 0.00 C ATOM 7 CD GLU A 1 11.369 16.577 -16.987 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.807 15.531 -17.374 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.455 16.982 -17.452 1.00 0.00 O ATOM 0 H1 GLU A 1 12.498 15.528 -14.832 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.912 14.115 -14.096 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.272 14.625 -15.584 1.00 0.00 H new ATOM 0 HA GLU A 1 11.119 16.416 -13.252 1.00 0.00 H new ATOM 0 HB2 GLU A 1 9.240 15.860 -15.592 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.126 17.196 -14.463 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.091 18.173 -16.357 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.465 17.895 -15.305 1.00 0.00 H new ATOM 18 N ALA A 2 10.200 14.322 -12.039 1.00 0.00 N ATOM 19 CA ALA A 2 9.424 13.445 -11.175 1.00 0.00 C ATOM 20 C ALA A 2 8.474 14.212 -10.289 1.00 0.00 C ATOM 21 O ALA A 2 7.674 13.643 -9.561 1.00 0.00 O ATOM 22 CB ALA A 2 10.361 12.630 -10.335 1.00 0.00 C ATOM 0 H ALA A 2 11.153 14.492 -11.716 1.00 0.00 H new ATOM 0 HA ALA A 2 8.820 12.796 -11.809 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.786 11.970 -9.685 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.003 12.033 -10.982 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.975 13.294 -9.727 1.00 0.00 H new ATOM 28 N GLU A 3 8.579 15.499 -10.370 1.00 0.00 N ATOM 29 CA GLU A 3 7.732 16.392 -9.601 1.00 0.00 C ATOM 30 C GLU A 3 6.404 16.601 -10.262 1.00 0.00 C ATOM 31 O GLU A 3 5.493 17.220 -9.724 1.00 0.00 O ATOM 32 CB GLU A 3 8.380 17.722 -9.475 1.00 0.00 C ATOM 33 CG GLU A 3 9.694 17.718 -8.711 1.00 0.00 C ATOM 34 CD GLU A 3 10.345 19.086 -8.664 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.622 20.078 -8.433 1.00 0.00 O ATOM 36 OE2 GLU A 3 11.576 19.165 -8.857 1.00 0.00 O ATOM 0 H GLU A 3 9.253 15.975 -10.970 1.00 0.00 H new ATOM 0 HA GLU A 3 7.585 15.930 -8.625 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.557 18.121 -10.474 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.688 18.402 -8.978 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.517 17.369 -7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.379 17.010 -9.177 1.00 0.00 H new ATOM 43 N ASP A 4 6.319 16.027 -11.405 1.00 0.00 N ATOM 44 CA ASP A 4 5.119 16.052 -12.209 1.00 0.00 C ATOM 45 C ASP A 4 4.376 14.812 -11.876 1.00 0.00 C ATOM 46 O ASP A 4 3.333 14.476 -12.438 1.00 0.00 O ATOM 47 CB ASP A 4 5.475 16.067 -13.680 1.00 0.00 C ATOM 48 CG ASP A 4 5.797 17.458 -14.192 1.00 0.00 C ATOM 49 OD1 ASP A 4 4.851 18.201 -14.529 1.00 0.00 O ATOM 50 OD2 ASP A 4 6.996 17.803 -14.257 1.00 0.00 O ATOM 0 H ASP A 4 7.089 15.512 -11.831 1.00 0.00 H new ATOM 0 HA ASP A 4 4.523 16.942 -12.008 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.332 15.415 -13.848 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.645 15.656 -14.254 1.00 0.00 H new ATOM 55 N LEU A 5 4.979 14.139 -10.940 1.00 0.00 N ATOM 56 CA LEU A 5 4.479 12.896 -10.448 1.00 0.00 C ATOM 57 C LEU A 5 3.397 13.127 -9.426 1.00 0.00 C ATOM 58 O LEU A 5 2.459 12.342 -9.288 1.00 0.00 O ATOM 59 CB LEU A 5 5.587 12.078 -9.887 1.00 0.00 C ATOM 60 CG LEU A 5 6.536 11.606 -10.968 1.00 0.00 C ATOM 61 CD1 LEU A 5 7.481 10.629 -10.382 1.00 0.00 C ATOM 62 CD2 LEU A 5 5.784 10.975 -12.133 1.00 0.00 C ATOM 0 H LEU A 5 5.843 14.445 -10.493 1.00 0.00 H new ATOM 0 HA LEU A 5 4.039 12.343 -11.278 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.136 12.665 -9.151 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.174 11.216 -9.363 1.00 0.00 H new ATOM 0 HG LEU A 5 7.080 12.466 -11.358 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.170 10.282 -11.152 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.044 11.104 -9.579 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.926 9.780 -9.983 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.496 10.647 -12.891 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.214 10.118 -11.776 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.104 11.708 -12.567 1.00 0.00 H new ATOM 74 N GLN A 6 3.545 14.233 -8.711 1.00 0.00 N ATOM 75 CA GLN A 6 2.604 14.620 -7.687 1.00 0.00 C ATOM 76 C GLN A 6 3.099 15.887 -6.993 1.00 0.00 C ATOM 77 O GLN A 6 3.697 15.852 -5.918 1.00 0.00 O ATOM 78 CB GLN A 6 2.377 13.447 -6.726 1.00 0.00 C ATOM 79 CG GLN A 6 2.304 13.810 -5.257 1.00 0.00 C ATOM 80 CD GLN A 6 3.599 13.491 -4.532 1.00 0.00 C ATOM 81 OE1 GLN A 6 3.598 13.168 -3.344 1.00 0.00 O ATOM 82 NE2 GLN A 6 4.718 13.583 -5.253 1.00 0.00 N ATOM 0 H GLN A 6 4.323 14.882 -8.829 1.00 0.00 H new ATOM 0 HA GLN A 6 1.634 14.858 -8.123 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.450 12.946 -7.005 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.183 12.726 -6.864 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.083 14.873 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.482 13.268 -4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.671 13.854 -6.235 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.620 13.382 -4.822 1.00 0.00 H new ATOM 91 N VAL A 7 2.866 17.006 -7.658 1.00 0.00 N ATOM 92 CA VAL A 7 3.283 18.296 -7.170 1.00 0.00 C ATOM 93 C VAL A 7 2.589 18.645 -5.856 1.00 0.00 C ATOM 94 O VAL A 7 3.172 19.306 -4.996 1.00 0.00 O ATOM 95 CB VAL A 7 2.986 19.402 -8.201 1.00 0.00 C ATOM 96 CG1 VAL A 7 3.945 19.306 -9.371 1.00 0.00 C ATOM 97 CG2 VAL A 7 1.551 19.309 -8.692 1.00 0.00 C ATOM 0 H VAL A 7 2.380 17.038 -8.554 1.00 0.00 H new ATOM 0 HA VAL A 7 4.358 18.237 -7.001 1.00 0.00 H new ATOM 0 HB VAL A 7 3.122 20.367 -7.713 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.722 20.094 -10.090 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.968 19.421 -9.013 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.836 18.334 -9.852 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.363 20.099 -9.419 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.389 18.338 -9.161 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.870 19.422 -7.849 1.00 0.00 H new ATOM 107 N GLY A 8 1.344 18.197 -5.701 1.00 0.00 N ATOM 108 CA GLY A 8 0.608 18.480 -4.480 1.00 0.00 C ATOM 109 C GLY A 8 -0.673 19.250 -4.738 1.00 0.00 C ATOM 110 O GLY A 8 -1.242 19.849 -3.826 1.00 0.00 O ATOM 0 H GLY A 8 0.836 17.647 -6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.369 17.542 -3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.242 19.052 -3.802 1.00 0.00 H new ATOM 114 N GLN A 9 -1.121 19.229 -5.985 1.00 0.00 N ATOM 115 CA GLN A 9 -2.340 19.924 -6.378 1.00 0.00 C ATOM 116 C GLN A 9 -2.705 19.617 -7.830 1.00 0.00 C ATOM 117 O GLN A 9 -3.619 20.225 -8.387 1.00 0.00 O ATOM 118 CB GLN A 9 -2.173 21.433 -6.190 1.00 0.00 C ATOM 119 CG GLN A 9 -1.117 22.046 -7.097 1.00 0.00 C ATOM 120 CD GLN A 9 -0.073 22.834 -6.330 1.00 0.00 C ATOM 121 OE1 GLN A 9 -0.276 24.006 -6.009 1.00 0.00 O ATOM 122 NE2 GLN A 9 1.053 22.195 -6.034 1.00 0.00 N ATOM 0 H GLN A 9 -0.656 18.735 -6.747 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.150 19.571 -5.739 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.129 21.922 -6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.910 21.634 -5.152 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.626 21.254 -7.663 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.602 22.701 -7.821 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.179 21.224 -6.320 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.792 22.675 -5.521 1.00 0.00 H new ATOM 131 N VAL A 10 -1.992 18.671 -8.442 1.00 0.00 N ATOM 132 CA VAL A 10 -2.259 18.297 -9.821 1.00 0.00 C ATOM 133 C VAL A 10 -3.414 17.304 -9.897 1.00 0.00 C ATOM 134 O VAL A 10 -4.332 17.484 -10.696 1.00 0.00 O ATOM 135 CB VAL A 10 -1.006 17.718 -10.538 1.00 0.00 C ATOM 136 CG1 VAL A 10 -0.188 16.817 -9.622 1.00 0.00 C ATOM 137 CG2 VAL A 10 -1.403 16.968 -11.801 1.00 0.00 C ATOM 0 H VAL A 10 -1.230 18.155 -8.003 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.536 19.212 -10.344 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.377 18.564 -10.814 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.677 16.435 -10.165 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.149 17.388 -8.757 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.804 15.982 -9.288 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.510 16.572 -12.285 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.070 16.146 -11.541 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.914 17.648 -12.483 1.00 0.00 H new ATOM 147 N GLU A 11 -3.373 16.253 -9.078 1.00 0.00 N ATOM 148 CA GLU A 11 -4.435 15.260 -9.100 1.00 0.00 C ATOM 149 C GLU A 11 -4.361 14.400 -7.858 1.00 0.00 C ATOM 150 O GLU A 11 -5.374 14.077 -7.235 1.00 0.00 O ATOM 151 CB GLU A 11 -4.299 14.400 -10.330 1.00 0.00 C ATOM 152 CG GLU A 11 -3.541 13.178 -9.982 1.00 0.00 C ATOM 153 CD GLU A 11 -3.436 12.169 -11.108 1.00 0.00 C ATOM 154 OE1 GLU A 11 -3.510 12.583 -12.285 1.00 0.00 O ATOM 155 OE2 GLU A 11 -3.281 10.966 -10.815 1.00 0.00 O ATOM 0 H GLU A 11 -2.629 16.073 -8.404 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.400 15.766 -9.122 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.284 14.135 -10.715 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.786 14.950 -11.119 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.536 13.464 -9.671 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.017 12.701 -9.125 1.00 0.00 H new ATOM 162 N LEU A 12 -3.128 14.054 -7.510 1.00 0.00 N ATOM 163 CA LEU A 12 -2.814 13.257 -6.352 1.00 0.00 C ATOM 164 C LEU A 12 -3.766 13.538 -5.224 1.00 0.00 C ATOM 165 O LEU A 12 -4.172 12.661 -4.462 1.00 0.00 O ATOM 166 CB LEU A 12 -1.436 13.644 -5.948 1.00 0.00 C ATOM 167 CG LEU A 12 -1.221 15.119 -5.709 1.00 0.00 C ATOM 168 CD1 LEU A 12 -0.718 15.326 -4.303 1.00 0.00 C ATOM 169 CD2 LEU A 12 -0.257 15.667 -6.739 1.00 0.00 C ATOM 0 H LEU A 12 -2.305 14.331 -8.045 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.894 12.195 -6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.178 13.104 -5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.743 13.314 -6.722 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.161 15.661 -5.815 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.561 16.390 -4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.453 14.944 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.224 14.794 -4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.104 16.732 -6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.697 15.145 -6.659 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.668 15.519 -7.737 1.00 0.00 H new ATOM 181 N GLY A 13 -4.094 14.795 -5.156 1.00 0.00 N ATOM 182 CA GLY A 13 -4.997 15.302 -4.149 1.00 0.00 C ATOM 183 C GLY A 13 -4.340 15.456 -2.787 1.00 0.00 C ATOM 184 O GLY A 13 -4.747 16.304 -1.992 1.00 0.00 O ATOM 0 H GLY A 13 -3.744 15.506 -5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.386 16.268 -4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.850 14.629 -4.061 1.00 0.00 H new ATOM 188 N GLY A 14 -3.326 14.637 -2.512 1.00 0.00 N ATOM 189 CA GLY A 14 -2.640 14.709 -1.236 1.00 0.00 C ATOM 190 C GLY A 14 -2.567 13.361 -0.546 1.00 0.00 C ATOM 191 O GLY A 14 -3.571 12.864 -0.035 1.00 0.00 O ATOM 0 H GLY A 14 -2.969 13.926 -3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.631 15.091 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.155 15.419 -0.589 1.00 0.00 H new ATOM 195 N GLY A 15 -1.379 12.765 -0.535 1.00 0.00 N ATOM 196 CA GLY A 15 -1.203 11.479 0.091 1.00 0.00 C ATOM 197 C GLY A 15 -0.089 10.674 -0.559 1.00 0.00 C ATOM 198 O GLY A 15 -0.293 10.046 -1.594 1.00 0.00 O ATOM 0 H GLY A 15 -0.535 13.157 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.979 11.619 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.136 10.918 0.034 1.00 0.00 H new ATOM 202 N PRO A 16 1.113 10.668 0.029 1.00 0.00 N ATOM 203 CA PRO A 16 2.254 9.919 -0.502 1.00 0.00 C ATOM 204 C PRO A 16 1.875 8.511 -0.842 1.00 0.00 C ATOM 205 O PRO A 16 2.218 7.950 -1.884 1.00 0.00 O ATOM 206 CB PRO A 16 3.255 9.916 0.660 1.00 0.00 C ATOM 207 CG PRO A 16 2.516 10.475 1.835 1.00 0.00 C ATOM 208 CD PRO A 16 1.467 11.372 1.259 1.00 0.00 C ATOM 0 HA PRO A 16 2.644 10.361 -1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.612 8.907 0.866 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.130 10.522 0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.068 9.680 2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.186 11.028 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.613 11.483 1.927 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.849 12.373 1.061 1.00 0.00 H new ATOM 216 N GLY A 17 1.149 7.994 0.078 1.00 0.00 N ATOM 217 CA GLY A 17 0.631 6.641 -0.002 1.00 0.00 C ATOM 218 C GLY A 17 -0.789 6.619 -0.524 1.00 0.00 C ATOM 219 O GLY A 17 -1.562 5.709 -0.226 1.00 0.00 O ATOM 0 H GLY A 17 0.882 8.490 0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.269 6.045 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.664 6.179 0.985 1.00 0.00 H new ATOM 223 N ALA A 18 -1.129 7.645 -1.297 1.00 0.00 N ATOM 224 CA ALA A 18 -2.450 7.787 -1.864 1.00 0.00 C ATOM 225 C ALA A 18 -2.652 6.926 -3.089 1.00 0.00 C ATOM 226 O ALA A 18 -3.734 6.856 -3.673 1.00 0.00 O ATOM 227 CB ALA A 18 -2.683 9.235 -2.196 1.00 0.00 C ATOM 0 H ALA A 18 -0.489 8.400 -1.544 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.174 7.446 -1.124 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.678 9.354 -2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.605 9.833 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.935 9.568 -2.916 1.00 0.00 H new ATOM 233 N GLY A 19 -1.590 6.287 -3.442 1.00 0.00 N ATOM 234 CA GLY A 19 -1.566 5.400 -4.590 1.00 0.00 C ATOM 235 C GLY A 19 -1.307 6.139 -5.890 1.00 0.00 C ATOM 236 O GLY A 19 -2.147 6.137 -6.789 1.00 0.00 O ATOM 0 H GLY A 19 -0.700 6.355 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.794 4.644 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.518 4.874 -4.658 1.00 0.00 H new ATOM 240 N SER A 20 -0.143 6.771 -5.987 1.00 0.00 N ATOM 241 CA SER A 20 0.222 7.518 -7.186 1.00 0.00 C ATOM 242 C SER A 20 1.428 6.890 -7.880 1.00 0.00 C ATOM 243 O SER A 20 1.568 6.980 -9.100 1.00 0.00 O ATOM 244 CB SER A 20 0.527 8.974 -6.831 1.00 0.00 C ATOM 245 OG SER A 20 1.491 9.057 -5.795 1.00 0.00 O ATOM 0 H SER A 20 0.564 6.781 -5.251 1.00 0.00 H new ATOM 0 HA SER A 20 -0.624 7.485 -7.872 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.892 9.498 -7.714 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.390 9.475 -6.520 1.00 0.00 H new ATOM 0 HG SER A 20 1.669 9.998 -5.589 1.00 0.00 H new ATOM 251 N LEU A 21 2.298 6.259 -7.098 1.00 0.00 N ATOM 252 CA LEU A 21 3.491 5.622 -7.643 1.00 0.00 C ATOM 253 C LEU A 21 3.674 4.221 -7.071 1.00 0.00 C ATOM 254 O LEU A 21 3.473 3.251 -7.793 1.00 0.00 O ATOM 255 CB LEU A 21 4.718 6.499 -7.381 1.00 0.00 C ATOM 256 CG LEU A 21 5.829 6.388 -8.429 1.00 0.00 C ATOM 257 CD1 LEU A 21 5.334 6.873 -9.785 1.00 0.00 C ATOM 258 CD2 LEU A 21 7.057 7.175 -7.993 1.00 0.00 C ATOM 0 H LEU A 21 2.199 6.175 -6.086 1.00 0.00 H new ATOM 0 HA LEU A 21 3.370 5.516 -8.721 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.397 7.539 -7.323 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.131 6.238 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 21 6.111 5.339 -8.522 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.137 6.787 -10.517 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.487 6.265 -10.102 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.024 7.915 -9.708 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.835 7.084 -8.751 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.791 8.225 -7.870 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.425 6.780 -7.046 1.00 0.00 H new ATOM 270 N GLN A 22 4.027 4.126 -5.778 1.00 0.00 N ATOM 271 CA GLN A 22 4.213 2.833 -5.083 1.00 0.00 C ATOM 272 C GLN A 22 5.674 2.539 -4.686 1.00 0.00 C ATOM 273 O GLN A 22 5.903 1.796 -3.732 1.00 0.00 O ATOM 274 CB GLN A 22 3.665 1.651 -5.899 1.00 0.00 C ATOM 275 CG GLN A 22 4.633 1.128 -6.952 1.00 0.00 C ATOM 276 CD GLN A 22 4.770 -0.381 -6.917 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.016 -1.100 -7.574 1.00 0.00 O ATOM 278 NE2 GLN A 22 5.735 -0.869 -6.145 1.00 0.00 N ATOM 0 H GLN A 22 4.192 4.938 -5.183 1.00 0.00 H new ATOM 0 HA GLN A 22 3.637 2.939 -4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.410 0.839 -5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.741 1.958 -6.389 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.291 1.436 -7.940 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.612 1.582 -6.798 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.336 -0.235 -5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.875 -1.877 -6.079 1.00 0.00 H new ATOM 287 N PRO A 23 6.690 3.092 -5.385 1.00 0.00 N ATOM 288 CA PRO A 23 8.085 2.833 -5.035 1.00 0.00 C ATOM 289 C PRO A 23 8.499 3.596 -3.816 1.00 0.00 C ATOM 290 O PRO A 23 9.284 3.155 -2.976 1.00 0.00 O ATOM 291 CB PRO A 23 8.842 3.328 -6.253 1.00 0.00 C ATOM 292 CG PRO A 23 7.996 4.377 -6.854 1.00 0.00 C ATOM 293 CD PRO A 23 6.583 4.009 -6.536 1.00 0.00 C ATOM 0 HA PRO A 23 8.270 1.785 -4.799 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.817 3.726 -5.972 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.020 2.517 -6.959 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.244 5.357 -6.447 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.151 4.431 -7.932 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.990 4.889 -6.288 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.098 3.526 -7.384 1.00 0.00 H new ATOM 301 N LEU A 24 7.916 4.734 -3.763 1.00 0.00 N ATOM 302 CA LEU A 24 8.100 5.686 -2.684 1.00 0.00 C ATOM 303 C LEU A 24 6.985 5.530 -1.659 1.00 0.00 C ATOM 304 O LEU A 24 6.551 6.500 -1.036 1.00 0.00 O ATOM 305 CB LEU A 24 8.119 7.118 -3.224 1.00 0.00 C ATOM 306 CG LEU A 24 7.220 7.372 -4.436 1.00 0.00 C ATOM 307 CD1 LEU A 24 5.778 7.014 -4.114 1.00 0.00 C ATOM 308 CD2 LEU A 24 7.325 8.824 -4.881 1.00 0.00 C ATOM 0 H LEU A 24 7.272 5.059 -4.484 1.00 0.00 H new ATOM 0 HA LEU A 24 9.058 5.486 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.821 7.795 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.144 7.374 -3.493 1.00 0.00 H new ATOM 0 HG LEU A 24 7.556 6.736 -5.255 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.153 7.201 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.717 5.960 -3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.429 7.624 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.679 8.988 -5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.014 9.478 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.357 9.048 -5.152 1.00 0.00 H new ATOM 320 N ALA A 25 6.514 4.299 -1.510 1.00 0.00 N ATOM 321 CA ALA A 25 5.435 3.988 -0.589 1.00 0.00 C ATOM 322 C ALA A 25 5.962 3.540 0.768 1.00 0.00 C ATOM 323 O ALA A 25 5.243 2.897 1.532 1.00 0.00 O ATOM 324 CB ALA A 25 4.563 2.899 -1.198 1.00 0.00 C ATOM 0 H ALA A 25 6.869 3.492 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 25 4.848 4.892 -0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.750 2.659 -0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.150 3.250 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.165 2.007 -1.374 1.00 0.00 H new ATOM 330 N LEU A 26 7.223 3.862 1.064 1.00 0.00 N ATOM 331 CA LEU A 26 7.828 3.461 2.333 1.00 0.00 C ATOM 332 C LEU A 26 7.525 1.991 2.604 1.00 0.00 C ATOM 333 O LEU A 26 7.368 1.570 3.749 1.00 0.00 O ATOM 334 CB LEU A 26 7.298 4.328 3.478 1.00 0.00 C ATOM 335 CG LEU A 26 8.318 4.656 4.571 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.792 3.385 5.259 1.00 0.00 C ATOM 337 CD2 LEU A 26 9.497 5.419 3.987 1.00 0.00 C ATOM 0 H LEU A 26 7.839 4.394 0.449 1.00 0.00 H new ATOM 0 HA LEU A 26 8.907 3.600 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.922 5.263 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.450 3.819 3.936 1.00 0.00 H new ATOM 0 HG LEU A 26 7.833 5.288 5.315 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.517 3.639 6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.940 2.877 5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.259 2.727 4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.212 5.644 4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.981 4.811 3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.144 6.349 3.542 1.00 0.00 H new ATOM 349 N GLU A 27 7.421 1.228 1.521 1.00 0.00 N ATOM 350 CA GLU A 27 7.108 -0.187 1.593 1.00 0.00 C ATOM 351 C GLU A 27 7.387 -0.861 0.253 1.00 0.00 C ATOM 352 O GLU A 27 8.443 -0.655 -0.346 1.00 0.00 O ATOM 353 CB GLU A 27 5.654 -0.364 2.030 1.00 0.00 C ATOM 354 CG GLU A 27 5.362 -1.718 2.659 1.00 0.00 C ATOM 355 CD GLU A 27 4.057 -2.318 2.174 1.00 0.00 C ATOM 356 OE1 GLU A 27 2.988 -1.778 2.528 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.103 -3.327 1.439 1.00 0.00 O ATOM 0 H GLU A 27 7.552 1.577 0.571 1.00 0.00 H new ATOM 0 HA GLU A 27 7.746 -0.669 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.401 0.420 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.005 -0.228 1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.179 -2.403 2.432 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.327 -1.611 3.743 1.00 0.00 H new ATOM 364 N GLY A 28 6.452 -1.671 -0.203 1.00 0.00 N ATOM 365 CA GLY A 28 6.626 -2.373 -1.459 1.00 0.00 C ATOM 366 C GLY A 28 7.684 -3.449 -1.349 1.00 0.00 C ATOM 367 O GLY A 28 8.397 -3.737 -2.310 1.00 0.00 O ATOM 0 H GLY A 28 5.570 -1.859 0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.679 -2.821 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.906 -1.664 -2.238 1.00 0.00 H new ATOM 371 N SER A 29 7.789 -4.033 -0.159 1.00 0.00 N ATOM 372 CA SER A 29 8.771 -5.078 0.111 1.00 0.00 C ATOM 373 C SER A 29 10.163 -4.484 0.288 1.00 0.00 C ATOM 374 O SER A 29 11.162 -5.199 0.234 1.00 0.00 O ATOM 375 CB SER A 29 8.781 -6.123 -1.009 1.00 0.00 C ATOM 376 OG SER A 29 7.463 -6.445 -1.418 1.00 0.00 O ATOM 0 H SER A 29 7.200 -3.797 0.640 1.00 0.00 H new ATOM 0 HA SER A 29 8.484 -5.570 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.347 -5.743 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.289 -7.024 -0.665 1.00 0.00 H new ATOM 0 HG SER A 29 7.497 -7.113 -2.135 1.00 0.00 H new ATOM 382 N LEU A 30 10.211 -3.163 0.461 1.00 0.00 N ATOM 383 CA LEU A 30 11.461 -2.421 0.611 1.00 0.00 C ATOM 384 C LEU A 30 11.966 -2.118 -0.768 1.00 0.00 C ATOM 385 O LEU A 30 13.145 -2.250 -1.095 1.00 0.00 O ATOM 386 CB LEU A 30 12.494 -3.180 1.445 1.00 0.00 C ATOM 387 CG LEU A 30 12.153 -3.241 2.930 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.025 -1.833 3.488 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.860 -4.011 3.141 1.00 0.00 C ATOM 0 H LEU A 30 9.378 -2.575 0.501 1.00 0.00 H new ATOM 0 HA LEU A 30 11.280 -1.497 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.585 -4.195 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.467 -2.705 1.323 1.00 0.00 H new ATOM 0 HG LEU A 30 12.954 -3.759 3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.781 -1.883 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.968 -1.303 3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.234 -1.302 2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.628 -4.047 4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.049 -3.513 2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.974 -5.026 2.760 1.00 0.00 H new ATOM 401 N GLN A 31 10.997 -1.720 -1.563 1.00 0.00 N ATOM 402 CA GLN A 31 11.186 -1.378 -2.945 1.00 0.00 C ATOM 403 C GLN A 31 11.914 -2.488 -3.699 1.00 0.00 C ATOM 404 O GLN A 31 13.162 -2.513 -3.654 1.00 0.00 O ATOM 405 CB GLN A 31 11.940 -0.054 -3.081 1.00 0.00 C ATOM 406 CG GLN A 31 11.125 1.156 -2.654 1.00 0.00 C ATOM 407 CD GLN A 31 11.818 1.980 -1.585 1.00 0.00 C ATOM 408 OE1 GLN A 31 12.227 3.115 -1.828 1.00 0.00 O ATOM 409 NE2 GLN A 31 11.954 1.410 -0.393 1.00 0.00 N ATOM 410 OXT GLN A 31 11.229 -3.322 -4.329 1.00 0.00 O ATOM 0 H GLN A 31 10.030 -1.625 -1.251 1.00 0.00 H new ATOM 0 HA GLN A 31 10.199 -1.261 -3.392 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.849 -0.100 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.249 0.074 -4.118 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.932 1.784 -3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.157 0.823 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.600 0.467 -0.235 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.413 1.916 0.365 1.00 0.00 H new TER 419 GLN A 31