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+ -146:sc= 0.0219 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.404 X(o=-0.4,f=-0.071) USER MOD Single : A 9 GLN : amide:sc= -5.58! C(o=-5.6!,f=-4!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.341 USER MOD Single : A 22 GLN : amide:sc= -2.34 K(o=-2.3,f=-5.7!) USER MOD Single : A 29 SER OG : rot -75:sc= 1.18 USER MOD Single : A 31 GLN : amide:sc= -3.16 K(o=-3.2,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.165 -7.197 -11.127 1.00 0.00 N ATOM 2 CA GLU A 1 23.338 -6.409 -12.079 1.00 0.00 C ATOM 3 C GLU A 1 22.515 -7.317 -12.978 1.00 0.00 C ATOM 4 O GLU A 1 22.685 -8.537 -12.960 1.00 0.00 O ATOM 5 CB GLU A 1 24.267 -5.529 -12.919 1.00 0.00 C ATOM 6 CG GLU A 1 23.717 -4.134 -13.177 1.00 0.00 C ATOM 7 CD GLU A 1 23.353 -3.406 -11.898 1.00 0.00 C ATOM 8 OE1 GLU A 1 24.272 -3.083 -11.116 1.00 0.00 O ATOM 9 OE2 GLU A 1 22.149 -3.159 -11.678 1.00 0.00 O ATOM 0 H1 GLU A 1 24.245 -6.682 -10.227 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.716 -8.120 -10.959 1.00 0.00 H new ATOM 0 H3 GLU A 1 25.114 -7.341 -11.528 1.00 0.00 H new ATOM 0 HA GLU A 1 22.640 -5.788 -11.517 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.228 -5.443 -12.413 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.453 -6.020 -13.874 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.457 -3.551 -13.725 1.00 0.00 H new ATOM 0 HG3 GLU A 1 22.835 -4.207 -13.813 1.00 0.00 H new ATOM 18 N ALA A 2 21.616 -6.713 -13.761 1.00 0.00 N ATOM 19 CA ALA A 2 20.747 -7.472 -14.680 1.00 0.00 C ATOM 20 C ALA A 2 19.483 -7.947 -14.005 1.00 0.00 C ATOM 21 O ALA A 2 18.599 -8.527 -14.624 1.00 0.00 O ATOM 22 CB ALA A 2 21.494 -8.654 -15.235 1.00 0.00 C ATOM 0 H ALA A 2 21.467 -5.704 -13.781 1.00 0.00 H new ATOM 0 HA ALA A 2 20.461 -6.798 -15.487 1.00 0.00 H new ATOM 0 HB1 ALA A 2 20.845 -9.209 -15.913 1.00 0.00 H new ATOM 0 HB2 ALA A 2 22.373 -8.307 -15.778 1.00 0.00 H new ATOM 0 HB3 ALA A 2 21.806 -9.304 -14.417 1.00 0.00 H new ATOM 28 N GLU A 3 19.418 -7.685 -12.738 1.00 0.00 N ATOM 29 CA GLU A 3 18.273 -8.053 -11.921 1.00 0.00 C ATOM 30 C GLU A 3 17.157 -7.056 -12.039 1.00 0.00 C ATOM 31 O GLU A 3 16.064 -7.222 -11.501 1.00 0.00 O ATOM 32 CB GLU A 3 18.668 -8.094 -10.494 1.00 0.00 C ATOM 33 CG GLU A 3 19.704 -9.152 -10.152 1.00 0.00 C ATOM 34 CD GLU A 3 20.015 -9.206 -8.668 1.00 0.00 C ATOM 35 OE1 GLU A 3 20.713 -8.296 -8.175 1.00 0.00 O ATOM 36 OE2 GLU A 3 19.559 -10.158 -8.001 1.00 0.00 O ATOM 0 H GLU A 3 20.157 -7.206 -12.224 1.00 0.00 H new ATOM 0 HA GLU A 3 17.933 -9.026 -12.274 1.00 0.00 H new ATOM 0 HB2 GLU A 3 19.059 -7.117 -10.211 1.00 0.00 H new ATOM 0 HB3 GLU A 3 17.778 -8.268 -9.889 1.00 0.00 H new ATOM 0 HG2 GLU A 3 19.344 -10.127 -10.480 1.00 0.00 H new ATOM 0 HG3 GLU A 3 20.621 -8.949 -10.705 1.00 0.00 H new ATOM 43 N ASP A 4 17.461 -6.055 -12.778 1.00 0.00 N ATOM 44 CA ASP A 4 16.539 -4.985 -13.069 1.00 0.00 C ATOM 45 C ASP A 4 15.928 -5.306 -14.381 1.00 0.00 C ATOM 46 O ASP A 4 15.140 -4.558 -14.960 1.00 0.00 O ATOM 47 CB ASP A 4 17.277 -3.665 -13.148 1.00 0.00 C ATOM 48 CG ASP A 4 16.344 -2.476 -13.258 1.00 0.00 C ATOM 49 OD1 ASP A 4 15.255 -2.516 -12.648 1.00 0.00 O ATOM 50 OD2 ASP A 4 16.702 -1.504 -13.956 1.00 0.00 O ATOM 0 H ASP A 4 18.375 -5.940 -13.215 1.00 0.00 H new ATOM 0 HA ASP A 4 15.782 -4.893 -12.290 1.00 0.00 H new ATOM 0 HB2 ASP A 4 17.902 -3.550 -12.262 1.00 0.00 H new ATOM 0 HB3 ASP A 4 17.944 -3.678 -14.010 1.00 0.00 H new ATOM 55 N LEU A 5 16.349 -6.450 -14.834 1.00 0.00 N ATOM 56 CA LEU A 5 15.923 -6.972 -16.088 1.00 0.00 C ATOM 57 C LEU A 5 14.592 -7.663 -15.953 1.00 0.00 C ATOM 58 O LEU A 5 13.732 -7.599 -16.831 1.00 0.00 O ATOM 59 CB LEU A 5 16.955 -7.893 -16.637 1.00 0.00 C ATOM 60 CG LEU A 5 18.224 -7.154 -16.996 1.00 0.00 C ATOM 61 CD1 LEU A 5 19.105 -8.064 -17.761 1.00 0.00 C ATOM 62 CD2 LEU A 5 17.931 -5.901 -17.812 1.00 0.00 C ATOM 0 H LEU A 5 17.005 -7.050 -14.334 1.00 0.00 H new ATOM 0 HA LEU A 5 15.797 -6.145 -16.787 1.00 0.00 H new ATOM 0 HB2 LEU A 5 17.179 -8.668 -15.904 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.563 -8.395 -17.521 1.00 0.00 H new ATOM 0 HG LEU A 5 18.716 -6.836 -16.077 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.025 -7.542 -18.026 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.345 -8.935 -17.152 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.595 -8.385 -18.669 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.867 -5.396 -18.052 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.422 -6.179 -18.735 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.295 -5.231 -17.234 1.00 0.00 H new ATOM 74 N GLN A 6 14.449 -8.335 -14.822 1.00 0.00 N ATOM 75 CA GLN A 6 13.250 -9.071 -14.503 1.00 0.00 C ATOM 76 C GLN A 6 13.250 -9.413 -13.036 1.00 0.00 C ATOM 77 O GLN A 6 13.525 -10.540 -12.626 1.00 0.00 O ATOM 78 CB GLN A 6 13.146 -10.324 -15.321 1.00 0.00 C ATOM 79 CG GLN A 6 14.391 -10.640 -16.085 1.00 0.00 C ATOM 80 CD GLN A 6 15.210 -11.719 -15.424 1.00 0.00 C ATOM 81 OE1 GLN A 6 15.525 -12.747 -16.025 1.00 0.00 O ATOM 82 NE2 GLN A 6 15.557 -11.477 -14.166 1.00 0.00 N ATOM 0 H GLN A 6 15.168 -8.382 -14.100 1.00 0.00 H new ATOM 0 HA GLN A 6 12.388 -8.446 -14.738 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.911 -11.160 -14.663 1.00 0.00 H new ATOM 0 HB3 GLN A 6 12.315 -10.225 -16.020 1.00 0.00 H new ATOM 0 HG2 GLN A 6 14.125 -10.956 -17.094 1.00 0.00 H new ATOM 0 HG3 GLN A 6 14.994 -9.737 -16.182 1.00 0.00 H new ATOM 0 HE21 GLN A 6 15.269 -10.608 -13.716 1.00 0.00 H new ATOM 0 HE22 GLN A 6 16.112 -12.160 -13.650 1.00 0.00 H new ATOM 91 N VAL A 7 12.973 -8.404 -12.267 1.00 0.00 N ATOM 92 CA VAL A 7 12.957 -8.508 -10.831 1.00 0.00 C ATOM 93 C VAL A 7 11.965 -9.565 -10.358 1.00 0.00 C ATOM 94 O VAL A 7 12.074 -10.072 -9.240 1.00 0.00 O ATOM 95 CB VAL A 7 12.625 -7.154 -10.181 1.00 0.00 C ATOM 96 CG1 VAL A 7 13.813 -6.212 -10.300 1.00 0.00 C ATOM 97 CG2 VAL A 7 11.392 -6.539 -10.824 1.00 0.00 C ATOM 0 H VAL A 7 12.749 -7.473 -12.618 1.00 0.00 H new ATOM 0 HA VAL A 7 13.957 -8.811 -10.522 1.00 0.00 H new ATOM 0 HB VAL A 7 12.412 -7.318 -9.125 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.567 -5.256 -9.837 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.675 -6.649 -9.796 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.049 -6.055 -11.353 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.174 -5.582 -10.350 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.575 -6.384 -11.887 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.542 -7.209 -10.696 1.00 0.00 H new ATOM 107 N GLY A 8 11.011 -9.912 -11.217 1.00 0.00 N ATOM 108 CA GLY A 8 10.036 -10.927 -10.860 1.00 0.00 C ATOM 109 C GLY A 8 9.543 -11.705 -12.065 1.00 0.00 C ATOM 110 O GLY A 8 9.365 -12.921 -12.000 1.00 0.00 O ATOM 0 H GLY A 8 10.896 -9.511 -12.148 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.480 -11.617 -10.142 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.188 -10.454 -10.365 1.00 0.00 H new ATOM 114 N GLN A 9 9.332 -10.998 -13.167 1.00 0.00 N ATOM 115 CA GLN A 9 8.867 -11.611 -14.403 1.00 0.00 C ATOM 116 C GLN A 9 9.177 -10.710 -15.595 1.00 0.00 C ATOM 117 O GLN A 9 9.428 -11.191 -16.701 1.00 0.00 O ATOM 118 CB GLN A 9 7.365 -11.894 -14.333 1.00 0.00 C ATOM 119 CG GLN A 9 6.536 -10.680 -13.952 1.00 0.00 C ATOM 120 CD GLN A 9 5.342 -10.477 -14.865 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.222 -10.260 -14.402 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.576 -10.548 -16.171 1.00 0.00 N ATOM 0 H GLN A 9 9.477 -9.990 -13.229 1.00 0.00 H new ATOM 0 HA GLN A 9 9.393 -12.557 -14.533 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.028 -12.265 -15.301 1.00 0.00 H new ATOM 0 HB3 GLN A 9 7.186 -12.688 -13.608 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.188 -10.790 -12.925 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.166 -9.791 -13.981 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.520 -10.730 -16.511 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.811 -10.421 -16.834 1.00 0.00 H new ATOM 131 N VAL A 10 9.168 -9.402 -15.357 1.00 0.00 N ATOM 132 CA VAL A 10 9.455 -8.429 -16.400 1.00 0.00 C ATOM 133 C VAL A 10 9.928 -7.111 -15.788 1.00 0.00 C ATOM 134 O VAL A 10 10.948 -6.558 -16.199 1.00 0.00 O ATOM 135 CB VAL A 10 8.222 -8.178 -17.303 1.00 0.00 C ATOM 136 CG1 VAL A 10 6.945 -8.071 -16.480 1.00 0.00 C ATOM 137 CG2 VAL A 10 8.415 -6.927 -18.150 1.00 0.00 C ATOM 0 H VAL A 10 8.964 -8.992 -14.446 1.00 0.00 H new ATOM 0 HA VAL A 10 10.250 -8.842 -17.021 1.00 0.00 H new ATOM 0 HB VAL A 10 8.123 -9.035 -17.969 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.098 -7.895 -17.143 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.788 -8.999 -15.930 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.034 -7.243 -15.777 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.536 -6.772 -18.776 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.553 -6.064 -17.498 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.294 -7.048 -18.783 1.00 0.00 H new ATOM 147 N GLU A 11 9.180 -6.610 -14.810 1.00 0.00 N ATOM 148 CA GLU A 11 9.503 -5.375 -14.149 1.00 0.00 C ATOM 149 C GLU A 11 8.644 -5.258 -12.905 1.00 0.00 C ATOM 150 O GLU A 11 9.118 -4.831 -11.856 1.00 0.00 O ATOM 151 CB GLU A 11 9.240 -4.212 -15.069 1.00 0.00 C ATOM 152 CG GLU A 11 7.989 -3.550 -14.652 1.00 0.00 C ATOM 153 CD GLU A 11 7.648 -2.307 -15.449 1.00 0.00 C ATOM 154 OE1 GLU A 11 8.502 -1.400 -15.527 1.00 0.00 O ATOM 155 OE2 GLU A 11 6.526 -2.242 -15.994 1.00 0.00 O ATOM 0 H GLU A 11 8.333 -7.059 -14.461 1.00 0.00 H new ATOM 0 HA GLU A 11 10.558 -5.364 -13.876 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.070 -3.507 -15.033 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.159 -4.557 -16.100 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.168 -4.261 -14.741 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.067 -3.282 -13.598 1.00 0.00 H new ATOM 162 N LEU A 12 7.368 -5.651 -13.059 1.00 0.00 N ATOM 163 CA LEU A 12 6.385 -5.619 -11.997 1.00 0.00 C ATOM 164 C LEU A 12 6.655 -4.522 -10.982 1.00 0.00 C ATOM 165 O LEU A 12 5.930 -3.531 -10.891 1.00 0.00 O ATOM 166 CB LEU A 12 6.325 -6.945 -11.285 1.00 0.00 C ATOM 167 CG LEU A 12 7.065 -8.114 -11.883 1.00 0.00 C ATOM 168 CD1 LEU A 12 8.569 -7.889 -11.925 1.00 0.00 C ATOM 169 CD2 LEU A 12 6.754 -9.275 -11.012 1.00 0.00 C ATOM 0 H LEU A 12 6.999 -6.002 -13.943 1.00 0.00 H new ATOM 0 HA LEU A 12 5.428 -5.408 -12.474 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.702 -6.796 -10.273 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.276 -7.227 -11.196 1.00 0.00 H new ATOM 0 HG LEU A 12 6.754 -8.267 -12.916 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.055 -8.760 -12.364 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.788 -7.008 -12.528 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.943 -7.737 -10.912 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.262 -10.161 -11.392 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.093 -9.069 -9.997 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.678 -9.448 -11.007 1.00 0.00 H new ATOM 181 N GLY A 13 7.715 -4.728 -10.225 1.00 0.00 N ATOM 182 CA GLY A 13 8.115 -3.787 -9.210 1.00 0.00 C ATOM 183 C GLY A 13 7.779 -4.265 -7.812 1.00 0.00 C ATOM 184 O GLY A 13 8.591 -4.138 -6.895 1.00 0.00 O ATOM 0 H GLY A 13 8.317 -5.548 -10.299 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.189 -3.613 -9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.624 -2.831 -9.392 1.00 0.00 H new ATOM 188 N GLY A 14 6.582 -4.819 -7.646 1.00 0.00 N ATOM 189 CA GLY A 14 6.168 -5.312 -6.346 1.00 0.00 C ATOM 190 C GLY A 14 4.672 -5.530 -6.261 1.00 0.00 C ATOM 191 O GLY A 14 3.984 -4.862 -5.491 1.00 0.00 O ATOM 0 H GLY A 14 5.892 -4.935 -8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.682 -6.250 -6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.473 -4.602 -5.577 1.00 0.00 H new ATOM 195 N GLY A 15 4.167 -6.465 -7.059 1.00 0.00 N ATOM 196 CA GLY A 15 2.754 -6.751 -7.060 1.00 0.00 C ATOM 197 C GLY A 15 2.292 -7.347 -8.377 1.00 0.00 C ATOM 198 O GLY A 15 2.005 -6.622 -9.325 1.00 0.00 O ATOM 0 H GLY A 15 4.718 -7.029 -7.706 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.524 -7.443 -6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.199 -5.834 -6.863 1.00 0.00 H new ATOM 202 N PRO A 16 2.200 -8.679 -8.474 1.00 0.00 N ATOM 203 CA PRO A 16 1.755 -9.349 -9.694 1.00 0.00 C ATOM 204 C PRO A 16 0.495 -8.737 -10.217 1.00 0.00 C ATOM 205 O PRO A 16 0.332 -8.428 -11.397 1.00 0.00 O ATOM 206 CB PRO A 16 1.490 -10.791 -9.241 1.00 0.00 C ATOM 207 CG PRO A 16 1.582 -10.770 -7.748 1.00 0.00 C ATOM 208 CD PRO A 16 2.505 -9.639 -7.416 1.00 0.00 C ATOM 0 HA PRO A 16 2.487 -9.275 -10.498 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.507 -11.130 -9.568 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.222 -11.476 -9.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.601 -10.620 -7.297 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.967 -11.715 -7.366 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.309 -9.230 -6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.550 -9.947 -7.433 1.00 0.00 H new ATOM 216 N GLY A 17 -0.358 -8.562 -9.277 1.00 0.00 N ATOM 217 CA GLY A 17 -1.657 -7.960 -9.505 1.00 0.00 C ATOM 218 C GLY A 17 -1.636 -6.478 -9.201 1.00 0.00 C ATOM 219 O GLY A 17 -2.644 -5.899 -8.794 1.00 0.00 O ATOM 0 H GLY A 17 -0.190 -8.830 -8.307 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.956 -8.117 -10.541 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.403 -8.451 -8.880 1.00 0.00 H new ATOM 223 N ALA A 18 -0.470 -5.870 -9.386 1.00 0.00 N ATOM 224 CA ALA A 18 -0.273 -4.477 -9.131 1.00 0.00 C ATOM 225 C ALA A 18 -0.312 -3.671 -10.410 1.00 0.00 C ATOM 226 O ALA A 18 -1.368 -3.434 -10.998 1.00 0.00 O ATOM 227 CB ALA A 18 1.035 -4.289 -8.368 1.00 0.00 C ATOM 0 H ALA A 18 0.365 -6.350 -9.722 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.090 -4.102 -8.514 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.192 -3.229 -8.170 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.986 -4.831 -7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.863 -4.673 -8.965 1.00 0.00 H new ATOM 233 N GLY A 19 0.849 -3.261 -10.813 1.00 0.00 N ATOM 234 CA GLY A 19 1.007 -2.468 -12.018 1.00 0.00 C ATOM 235 C GLY A 19 0.653 -1.010 -11.795 1.00 0.00 C ATOM 236 O GLY A 19 0.237 -0.316 -12.723 1.00 0.00 O ATOM 0 H GLY A 19 1.722 -3.460 -10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.037 -2.541 -12.366 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.375 -2.877 -12.806 1.00 0.00 H new ATOM 240 N SER A 20 0.818 -0.549 -10.560 1.00 0.00 N ATOM 241 CA SER A 20 0.512 0.832 -10.208 1.00 0.00 C ATOM 242 C SER A 20 1.632 1.428 -9.353 1.00 0.00 C ATOM 243 O SER A 20 2.788 1.023 -9.472 1.00 0.00 O ATOM 244 CB SER A 20 -0.826 0.896 -9.464 1.00 0.00 C ATOM 245 OG SER A 20 -0.665 0.565 -8.095 1.00 0.00 O ATOM 0 H SER A 20 1.163 -1.114 -9.784 1.00 0.00 H new ATOM 0 HA SER A 20 0.434 1.420 -11.123 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.247 1.898 -9.552 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.536 0.210 -9.926 1.00 0.00 H new ATOM 0 HG SER A 20 -1.533 0.615 -7.642 1.00 0.00 H new ATOM 251 N LEU A 21 1.290 2.388 -8.494 1.00 0.00 N ATOM 252 CA LEU A 21 2.277 3.026 -7.628 1.00 0.00 C ATOM 253 C LEU A 21 2.935 2.002 -6.715 1.00 0.00 C ATOM 254 O LEU A 21 2.966 0.823 -7.050 1.00 0.00 O ATOM 255 CB LEU A 21 1.620 4.147 -6.814 1.00 0.00 C ATOM 256 CG LEU A 21 0.687 3.681 -5.695 1.00 0.00 C ATOM 257 CD1 LEU A 21 0.731 4.651 -4.525 1.00 0.00 C ATOM 258 CD2 LEU A 21 -0.735 3.533 -6.215 1.00 0.00 C ATOM 0 H LEU A 21 0.339 2.739 -8.380 1.00 0.00 H new ATOM 0 HA LEU A 21 3.056 3.465 -8.251 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.405 4.764 -6.377 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.055 4.784 -7.494 1.00 0.00 H new ATOM 0 HG LEU A 21 1.028 2.707 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.061 4.303 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.748 4.707 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.415 5.639 -4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.386 3.201 -5.406 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.086 4.493 -6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.753 2.799 -7.020 1.00 0.00 H new ATOM 270 N GLN A 22 3.466 2.467 -5.572 1.00 0.00 N ATOM 271 CA GLN A 22 4.149 1.610 -4.593 1.00 0.00 C ATOM 272 C GLN A 22 5.672 1.839 -4.556 1.00 0.00 C ATOM 273 O GLN A 22 6.302 1.521 -3.548 1.00 0.00 O ATOM 274 CB GLN A 22 3.878 0.120 -4.841 1.00 0.00 C ATOM 275 CG GLN A 22 4.779 -0.482 -5.908 1.00 0.00 C ATOM 276 CD GLN A 22 5.671 -1.582 -5.367 1.00 0.00 C ATOM 277 OE1 GLN A 22 5.275 -2.746 -5.309 1.00 0.00 O ATOM 278 NE2 GLN A 22 6.883 -1.217 -4.966 1.00 0.00 N ATOM 0 H GLN A 22 3.433 3.450 -5.302 1.00 0.00 H new ATOM 0 HA GLN A 22 3.732 1.897 -3.628 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.014 -0.428 -3.908 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.837 -0.009 -5.138 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.164 -0.882 -6.714 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.399 0.304 -6.340 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.170 -0.240 -5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.528 -1.913 -4.592 1.00 0.00 H new ATOM 287 N PRO A 23 6.312 2.382 -5.626 1.00 0.00 N ATOM 288 CA PRO A 23 7.758 2.604 -5.607 1.00 0.00 C ATOM 289 C PRO A 23 8.120 3.790 -4.772 1.00 0.00 C ATOM 290 O PRO A 23 9.157 3.860 -4.110 1.00 0.00 O ATOM 291 CB PRO A 23 8.087 2.864 -7.063 1.00 0.00 C ATOM 292 CG PRO A 23 6.864 3.442 -7.653 1.00 0.00 C ATOM 293 CD PRO A 23 5.719 2.837 -6.909 1.00 0.00 C ATOM 0 HA PRO A 23 8.304 1.764 -5.178 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.929 3.550 -7.157 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.369 1.942 -7.571 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.861 4.528 -7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.800 3.216 -8.717 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.924 3.564 -6.744 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.281 2.006 -7.461 1.00 0.00 H new ATOM 301 N LEU A 24 7.215 4.691 -4.832 1.00 0.00 N ATOM 302 CA LEU A 24 7.282 5.948 -4.115 1.00 0.00 C ATOM 303 C LEU A 24 6.598 5.825 -2.757 1.00 0.00 C ATOM 304 O LEU A 24 6.011 6.783 -2.255 1.00 0.00 O ATOM 305 CB LEU A 24 6.624 7.059 -4.932 1.00 0.00 C ATOM 306 CG LEU A 24 5.307 6.676 -5.615 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.226 7.702 -5.304 1.00 0.00 C ATOM 308 CD2 LEU A 24 5.501 6.544 -7.119 1.00 0.00 C ATOM 0 H LEU A 24 6.370 4.590 -5.395 1.00 0.00 H new ATOM 0 HA LEU A 24 8.331 6.199 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.440 7.910 -4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.327 7.391 -5.696 1.00 0.00 H new ATOM 0 HG LEU A 24 4.987 5.710 -5.225 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.298 7.414 -5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.066 7.746 -4.227 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.539 8.682 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.554 6.272 -7.585 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.846 7.494 -7.526 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.242 5.771 -7.324 1.00 0.00 H new ATOM 320 N ALA A 25 6.670 4.631 -2.175 1.00 0.00 N ATOM 321 CA ALA A 25 6.053 4.366 -0.883 1.00 0.00 C ATOM 322 C ALA A 25 7.071 3.835 0.115 1.00 0.00 C ATOM 323 O ALA A 25 8.107 3.293 -0.271 1.00 0.00 O ATOM 324 CB ALA A 25 4.920 3.362 -1.052 1.00 0.00 C ATOM 0 H ALA A 25 7.152 3.830 -2.582 1.00 0.00 H new ATOM 0 HA ALA A 25 5.657 5.304 -0.494 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.460 3.166 -0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.172 3.768 -1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.316 2.432 -1.461 1.00 0.00 H new ATOM 330 N LEU A 26 6.760 3.964 1.399 1.00 0.00 N ATOM 331 CA LEU A 26 7.637 3.465 2.449 1.00 0.00 C ATOM 332 C LEU A 26 7.370 1.980 2.663 1.00 0.00 C ATOM 333 O LEU A 26 7.120 1.531 3.781 1.00 0.00 O ATOM 334 CB LEU A 26 7.413 4.239 3.751 1.00 0.00 C ATOM 335 CG LEU A 26 8.677 4.523 4.562 1.00 0.00 C ATOM 336 CD1 LEU A 26 9.379 5.766 4.038 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.338 4.681 6.036 1.00 0.00 C ATOM 0 H LEU A 26 5.907 4.410 1.737 1.00 0.00 H new ATOM 0 HA LEU A 26 8.674 3.607 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.932 5.188 3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.718 3.677 4.375 1.00 0.00 H new ATOM 0 HG LEU A 26 9.354 3.676 4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.277 5.953 4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.655 5.615 2.994 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.709 6.622 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.249 4.883 6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.642 5.510 6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.879 3.763 6.404 1.00 0.00 H new ATOM 349 N GLU A 27 7.402 1.231 1.566 1.00 0.00 N ATOM 350 CA GLU A 27 7.141 -0.195 1.592 1.00 0.00 C ATOM 351 C GLU A 27 7.543 -0.835 0.269 1.00 0.00 C ATOM 352 O GLU A 27 8.700 -0.753 -0.148 1.00 0.00 O ATOM 353 CB GLU A 27 5.668 -0.438 1.926 1.00 0.00 C ATOM 354 CG GLU A 27 5.358 -1.871 2.333 1.00 0.00 C ATOM 355 CD GLU A 27 5.216 -2.033 3.833 1.00 0.00 C ATOM 356 OE1 GLU A 27 6.248 -1.991 4.536 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.072 -2.201 4.307 1.00 0.00 O ATOM 0 H GLU A 27 7.610 1.599 0.638 1.00 0.00 H new ATOM 0 HA GLU A 27 7.744 -0.665 2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.373 0.231 2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.061 -0.177 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.436 -2.191 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.151 -2.527 1.974 1.00 0.00 H new ATOM 364 N GLY A 28 6.596 -1.477 -0.374 1.00 0.00 N ATOM 365 CA GLY A 28 6.863 -2.138 -1.636 1.00 0.00 C ATOM 366 C GLY A 28 7.831 -3.288 -1.459 1.00 0.00 C ATOM 367 O GLY A 28 8.624 -3.590 -2.351 1.00 0.00 O ATOM 0 H GLY A 28 5.633 -1.557 -0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.929 -2.507 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.274 -1.420 -2.346 1.00 0.00 H new ATOM 371 N SER A 29 7.769 -3.916 -0.289 1.00 0.00 N ATOM 372 CA SER A 29 8.647 -5.032 0.044 1.00 0.00 C ATOM 373 C SER A 29 10.042 -4.532 0.402 1.00 0.00 C ATOM 374 O SER A 29 11.003 -5.299 0.398 1.00 0.00 O ATOM 375 CB SER A 29 8.720 -6.036 -1.113 1.00 0.00 C ATOM 376 OG SER A 29 9.793 -5.737 -1.990 1.00 0.00 O ATOM 0 H SER A 29 7.113 -3.667 0.451 1.00 0.00 H new ATOM 0 HA SER A 29 8.228 -5.541 0.912 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.843 -7.043 -0.715 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.781 -6.024 -1.667 1.00 0.00 H new ATOM 0 HG SER A 29 9.559 -4.961 -2.541 1.00 0.00 H new ATOM 382 N LEU A 30 10.138 -3.228 0.669 1.00 0.00 N ATOM 383 CA LEU A 30 11.401 -2.569 0.993 1.00 0.00 C ATOM 384 C LEU A 30 12.053 -2.191 -0.301 1.00 0.00 C ATOM 385 O LEU A 30 13.251 -2.369 -0.527 1.00 0.00 O ATOM 386 CB LEU A 30 12.312 -3.441 1.858 1.00 0.00 C ATOM 387 CG LEU A 30 11.833 -3.585 3.298 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.738 -2.215 3.950 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.482 -4.281 3.336 1.00 0.00 C ATOM 0 H LEU A 30 9.336 -2.598 0.666 1.00 0.00 H new ATOM 0 HA LEU A 30 11.208 -1.680 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.387 -4.431 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.315 -3.015 1.859 1.00 0.00 H new ATOM 0 HG LEU A 30 12.551 -4.191 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.395 -2.325 4.979 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.719 -1.740 3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.032 -1.597 3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.151 -4.378 4.370 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.754 -3.694 2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.570 -5.271 2.889 1.00 0.00 H new ATOM 401 N GLN A 31 11.192 -1.673 -1.149 1.00 0.00 N ATOM 402 CA GLN A 31 11.536 -1.236 -2.473 1.00 0.00 C ATOM 403 C GLN A 31 12.294 -2.318 -3.239 1.00 0.00 C ATOM 404 O GLN A 31 11.663 -3.008 -4.067 1.00 0.00 O ATOM 405 CB GLN A 31 12.350 0.058 -2.427 1.00 0.00 C ATOM 406 CG GLN A 31 11.577 1.244 -1.877 1.00 0.00 C ATOM 407 CD GLN A 31 11.093 2.181 -2.967 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.287 3.393 -2.889 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.458 1.620 -3.989 1.00 0.00 N ATOM 410 OXT GLN A 31 13.511 -2.465 -3.003 1.00 0.00 O ATOM 0 H GLN A 31 10.206 -1.543 -0.924 1.00 0.00 H new ATOM 0 HA GLN A 31 10.605 -1.039 -3.005 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.237 -0.102 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.696 0.296 -3.433 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.721 0.882 -1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.211 1.796 -1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.320 0.610 -4.011 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.108 2.199 -4.752 1.00 0.00 H new TER 419 GLN A 31