USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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+ 176:sc= 1.17 (180deg=0.836) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0444 X(o=-0.044,f=0) USER MOD Single : A 20 SER OG : rot 150:sc= -0.141 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0819 F(o=-1.6,f=-0.082) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.948 21.366 -4.552 1.00 0.00 N ATOM 2 CA GLU A 1 9.725 22.209 -4.576 1.00 0.00 C ATOM 3 C GLU A 1 8.671 21.626 -5.513 1.00 0.00 C ATOM 4 O GLU A 1 8.113 22.335 -6.352 1.00 0.00 O ATOM 5 CB GLU A 1 10.116 23.618 -5.029 1.00 0.00 C ATOM 6 CG GLU A 1 10.547 24.526 -3.889 1.00 0.00 C ATOM 7 CD GLU A 1 12.006 24.346 -3.519 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.583 23.298 -3.872 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.572 25.255 -2.874 1.00 0.00 O ATOM 0 H1 GLU A 1 11.672 21.821 -3.960 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.718 20.431 -4.159 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.312 21.255 -5.520 1.00 0.00 H new ATOM 0 HA GLU A 1 9.291 22.241 -3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.929 23.546 -5.752 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.270 24.073 -5.545 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.373 25.564 -4.171 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.927 24.325 -3.015 1.00 0.00 H new ATOM 18 N ALA A 2 8.413 20.325 -5.363 1.00 0.00 N ATOM 19 CA ALA A 2 7.418 19.615 -6.201 1.00 0.00 C ATOM 20 C ALA A 2 8.010 19.152 -7.513 1.00 0.00 C ATOM 21 O ALA A 2 7.371 18.464 -8.300 1.00 0.00 O ATOM 22 CB ALA A 2 6.228 20.500 -6.476 1.00 0.00 C ATOM 0 H ALA A 2 8.874 19.733 -4.672 1.00 0.00 H new ATOM 0 HA ALA A 2 7.101 18.736 -5.640 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.509 19.961 -7.093 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.759 20.782 -5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.556 21.397 -7.001 1.00 0.00 H new ATOM 28 N GLU A 3 9.228 19.539 -7.722 1.00 0.00 N ATOM 29 CA GLU A 3 9.972 19.184 -8.919 1.00 0.00 C ATOM 30 C GLU A 3 10.601 17.828 -8.802 1.00 0.00 C ATOM 31 O GLU A 3 11.190 17.288 -9.737 1.00 0.00 O ATOM 32 CB GLU A 3 11.060 20.167 -9.116 1.00 0.00 C ATOM 33 CG GLU A 3 11.573 20.270 -10.543 1.00 0.00 C ATOM 34 CD GLU A 3 13.086 20.231 -10.622 1.00 0.00 C ATOM 35 OE1 GLU A 3 13.648 19.119 -10.710 1.00 0.00 O ATOM 36 OE2 GLU A 3 13.710 21.313 -10.594 1.00 0.00 O ATOM 0 H GLU A 3 9.753 20.118 -7.066 1.00 0.00 H new ATOM 0 HA GLU A 3 9.273 19.179 -9.755 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.706 21.148 -8.800 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.892 19.903 -8.463 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.161 19.452 -11.133 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.213 21.197 -10.989 1.00 0.00 H new ATOM 43 N ASP A 4 10.422 17.302 -7.647 1.00 0.00 N ATOM 44 CA ASP A 4 10.900 15.987 -7.298 1.00 0.00 C ATOM 45 C ASP A 4 9.762 15.064 -7.512 1.00 0.00 C ATOM 46 O ASP A 4 9.810 13.861 -7.257 1.00 0.00 O ATOM 47 CB ASP A 4 11.335 15.952 -5.850 1.00 0.00 C ATOM 48 CG ASP A 4 12.001 14.646 -5.464 1.00 0.00 C ATOM 49 OD1 ASP A 4 13.122 14.385 -5.950 1.00 0.00 O ATOM 50 OD2 ASP A 4 11.401 13.884 -4.677 1.00 0.00 O ATOM 0 H ASP A 4 9.929 17.774 -6.889 1.00 0.00 H new ATOM 0 HA ASP A 4 11.762 15.705 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.025 16.775 -5.664 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.467 16.114 -5.211 1.00 0.00 H new ATOM 55 N LEU A 5 8.726 15.695 -7.983 1.00 0.00 N ATOM 56 CA LEU A 5 7.498 15.028 -8.260 1.00 0.00 C ATOM 57 C LEU A 5 7.564 14.348 -9.599 1.00 0.00 C ATOM 58 O LEU A 5 7.039 13.254 -9.803 1.00 0.00 O ATOM 59 CB LEU A 5 6.368 15.994 -8.203 1.00 0.00 C ATOM 60 CG LEU A 5 6.142 16.503 -6.798 1.00 0.00 C ATOM 61 CD1 LEU A 5 4.874 17.263 -6.766 1.00 0.00 C ATOM 62 CD2 LEU A 5 6.094 15.361 -5.790 1.00 0.00 C ATOM 0 H LEU A 5 8.715 16.695 -8.185 1.00 0.00 H new ATOM 0 HA LEU A 5 7.330 14.262 -7.503 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.573 16.834 -8.866 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.460 15.514 -8.567 1.00 0.00 H new ATOM 0 HG LEU A 5 6.976 17.148 -6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.699 17.636 -5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.936 18.103 -7.458 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.051 16.611 -7.060 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.930 15.764 -4.791 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.279 14.684 -6.046 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.038 14.817 -5.811 1.00 0.00 H new ATOM 74 N GLN A 6 8.221 15.040 -10.517 1.00 0.00 N ATOM 75 CA GLN A 6 8.391 14.572 -11.870 1.00 0.00 C ATOM 76 C GLN A 6 9.413 15.431 -12.569 1.00 0.00 C ATOM 77 O GLN A 6 9.090 16.318 -13.360 1.00 0.00 O ATOM 78 CB GLN A 6 7.087 14.599 -12.627 1.00 0.00 C ATOM 79 CG GLN A 6 5.959 15.231 -11.862 1.00 0.00 C ATOM 80 CD GLN A 6 5.486 16.518 -12.486 1.00 0.00 C ATOM 81 OE1 GLN A 6 4.432 16.579 -13.117 1.00 0.00 O ATOM 82 NE2 GLN A 6 6.283 17.561 -12.301 1.00 0.00 N ATOM 0 H GLN A 6 8.651 15.947 -10.336 1.00 0.00 H new ATOM 0 HA GLN A 6 8.736 13.538 -11.839 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.230 15.142 -13.561 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.809 13.579 -12.891 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.126 14.531 -11.806 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.282 15.425 -10.839 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.147 17.455 -11.769 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.033 18.470 -12.691 1.00 0.00 H new ATOM 91 N VAL A 7 10.642 15.166 -12.229 1.00 0.00 N ATOM 92 CA VAL A 7 11.764 15.899 -12.759 1.00 0.00 C ATOM 93 C VAL A 7 11.800 15.833 -14.282 1.00 0.00 C ATOM 94 O VAL A 7 12.382 16.699 -14.934 1.00 0.00 O ATOM 95 CB VAL A 7 13.090 15.373 -12.184 1.00 0.00 C ATOM 96 CG1 VAL A 7 13.247 15.818 -10.741 1.00 0.00 C ATOM 97 CG2 VAL A 7 13.151 13.858 -12.280 1.00 0.00 C ATOM 0 H VAL A 7 10.899 14.430 -11.571 1.00 0.00 H new ATOM 0 HA VAL A 7 11.639 16.940 -12.460 1.00 0.00 H new ATOM 0 HB VAL A 7 13.911 15.786 -12.770 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.189 15.440 -10.344 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.244 16.907 -10.694 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.420 15.427 -10.148 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.097 13.505 -11.868 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.325 13.424 -11.716 1.00 0.00 H new ATOM 0 HG23 VAL A 7 13.075 13.556 -13.325 1.00 0.00 H new ATOM 107 N GLY A 8 11.150 14.819 -14.848 1.00 0.00 N ATOM 108 CA GLY A 8 11.101 14.691 -16.290 1.00 0.00 C ATOM 109 C GLY A 8 12.318 13.994 -16.865 1.00 0.00 C ATOM 110 O GLY A 8 12.826 14.382 -17.917 1.00 0.00 O ATOM 0 H GLY A 8 10.659 14.088 -14.334 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.206 14.136 -16.570 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.013 15.682 -16.734 1.00 0.00 H new ATOM 114 N GLN A 9 12.785 12.962 -16.175 1.00 0.00 N ATOM 115 CA GLN A 9 13.945 12.203 -16.618 1.00 0.00 C ATOM 116 C GLN A 9 14.167 11.000 -15.711 1.00 0.00 C ATOM 117 O GLN A 9 15.297 10.692 -15.332 1.00 0.00 O ATOM 118 CB GLN A 9 15.191 13.092 -16.627 1.00 0.00 C ATOM 119 CG GLN A 9 15.332 13.954 -15.384 1.00 0.00 C ATOM 120 CD GLN A 9 16.774 14.123 -14.952 1.00 0.00 C ATOM 121 OE1 GLN A 9 17.294 15.238 -14.904 1.00 0.00 O ATOM 122 NE2 GLN A 9 17.431 13.013 -14.635 1.00 0.00 N ATOM 0 H GLN A 9 12.375 12.631 -15.302 1.00 0.00 H new ATOM 0 HA GLN A 9 13.760 11.849 -17.632 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.076 12.463 -16.725 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.160 13.737 -17.505 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.897 14.935 -15.575 1.00 0.00 H new ATOM 0 HG3 GLN A 9 14.763 13.506 -14.569 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.961 12.109 -14.689 1.00 0.00 H new ATOM 0 HE22 GLN A 9 18.405 13.064 -14.338 1.00 0.00 H new ATOM 131 N VAL A 10 13.075 10.333 -15.357 1.00 0.00 N ATOM 132 CA VAL A 10 13.142 9.170 -14.480 1.00 0.00 C ATOM 133 C VAL A 10 11.887 8.305 -14.599 1.00 0.00 C ATOM 134 O VAL A 10 11.964 7.079 -14.524 1.00 0.00 O ATOM 135 CB VAL A 10 13.339 9.592 -13.002 1.00 0.00 C ATOM 136 CG1 VAL A 10 12.704 10.948 -12.736 1.00 0.00 C ATOM 137 CG2 VAL A 10 12.772 8.547 -12.050 1.00 0.00 C ATOM 0 H VAL A 10 12.133 10.577 -15.663 1.00 0.00 H new ATOM 0 HA VAL A 10 14.003 8.583 -14.800 1.00 0.00 H new ATOM 0 HB VAL A 10 14.411 9.670 -12.822 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.856 11.222 -11.692 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.165 11.698 -13.379 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.636 10.897 -12.946 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.925 8.871 -11.021 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.705 8.425 -12.237 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.279 7.596 -12.210 1.00 0.00 H new ATOM 147 N GLU A 11 10.732 8.943 -14.766 1.00 0.00 N ATOM 148 CA GLU A 11 9.482 8.237 -14.871 1.00 0.00 C ATOM 149 C GLU A 11 8.462 9.154 -15.508 1.00 0.00 C ATOM 150 O GLU A 11 7.657 8.720 -16.326 1.00 0.00 O ATOM 151 CB GLU A 11 9.012 7.817 -13.502 1.00 0.00 C ATOM 152 CG GLU A 11 7.881 8.676 -13.102 1.00 0.00 C ATOM 153 CD GLU A 11 7.273 8.315 -11.760 1.00 0.00 C ATOM 154 OE1 GLU A 11 7.998 7.754 -10.913 1.00 0.00 O ATOM 155 OE2 GLU A 11 6.073 8.595 -11.558 1.00 0.00 O ATOM 0 H GLU A 11 10.648 9.957 -14.831 1.00 0.00 H new ATOM 0 HA GLU A 11 9.611 7.344 -15.482 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.706 6.771 -13.513 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.825 7.904 -12.781 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.219 9.712 -13.069 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.107 8.618 -13.867 1.00 0.00 H new ATOM 162 N LEU A 12 8.530 10.436 -15.122 1.00 0.00 N ATOM 163 CA LEU A 12 7.655 11.458 -15.629 1.00 0.00 C ATOM 164 C LEU A 12 6.260 10.929 -15.930 1.00 0.00 C ATOM 165 O LEU A 12 5.307 11.201 -15.200 1.00 0.00 O ATOM 166 CB LEU A 12 8.245 12.086 -16.867 1.00 0.00 C ATOM 167 CG LEU A 12 9.667 11.736 -17.251 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.842 10.265 -17.597 1.00 0.00 C ATOM 169 CD2 LEU A 12 9.981 12.569 -18.442 1.00 0.00 C ATOM 0 H LEU A 12 9.208 10.778 -14.441 1.00 0.00 H new ATOM 0 HA LEU A 12 7.557 12.212 -14.847 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.602 11.827 -17.708 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.192 13.168 -16.747 1.00 0.00 H new ATOM 0 HG LEU A 12 10.333 11.927 -16.409 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.882 10.075 -17.864 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.571 9.654 -16.736 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.199 10.010 -18.439 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.999 12.363 -18.772 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.284 12.331 -19.246 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.890 13.624 -18.183 1.00 0.00 H new ATOM 181 N GLY A 13 6.168 10.166 -17.012 1.00 0.00 N ATOM 182 CA GLY A 13 4.906 9.577 -17.433 1.00 0.00 C ATOM 183 C GLY A 13 3.707 10.472 -17.165 1.00 0.00 C ATOM 184 O GLY A 13 2.621 9.987 -16.847 1.00 0.00 O ATOM 0 H GLY A 13 6.958 9.940 -17.616 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.954 9.355 -18.499 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.765 8.628 -16.916 1.00 0.00 H new ATOM 188 N GLY A 14 3.907 11.780 -17.285 1.00 0.00 N ATOM 189 CA GLY A 14 2.829 12.719 -17.038 1.00 0.00 C ATOM 190 C GLY A 14 2.723 13.088 -15.572 1.00 0.00 C ATOM 191 O GLY A 14 2.757 14.266 -15.216 1.00 0.00 O ATOM 0 H GLY A 14 4.795 12.206 -17.549 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.991 13.621 -17.628 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.886 12.285 -17.372 1.00 0.00 H new ATOM 195 N GLY A 15 2.601 12.074 -14.720 1.00 0.00 N ATOM 196 CA GLY A 15 2.500 12.309 -13.291 1.00 0.00 C ATOM 197 C GLY A 15 1.330 11.576 -12.660 1.00 0.00 C ATOM 198 O GLY A 15 1.506 10.849 -11.682 1.00 0.00 O ATOM 0 H GLY A 15 2.570 11.092 -14.995 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.425 11.993 -12.808 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.395 13.379 -13.109 1.00 0.00 H new ATOM 202 N PRO A 16 0.111 11.758 -13.196 1.00 0.00 N ATOM 203 CA PRO A 16 -1.086 11.113 -12.664 1.00 0.00 C ATOM 204 C PRO A 16 -1.272 9.698 -13.147 1.00 0.00 C ATOM 205 O PRO A 16 -1.355 8.743 -12.374 1.00 0.00 O ATOM 206 CB PRO A 16 -2.219 12.002 -13.173 1.00 0.00 C ATOM 207 CG PRO A 16 -1.696 12.685 -14.397 1.00 0.00 C ATOM 208 CD PRO A 16 -0.188 12.619 -14.353 1.00 0.00 C ATOM 0 HA PRO A 16 -1.038 11.023 -11.579 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.104 11.410 -13.406 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.513 12.730 -12.417 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.074 12.199 -15.297 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.032 13.721 -14.429 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.218 12.201 -15.274 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.249 13.610 -14.233 1.00 0.00 H new ATOM 216 N GLY A 17 -1.329 9.608 -14.430 1.00 0.00 N ATOM 217 CA GLY A 17 -1.500 8.338 -15.111 1.00 0.00 C ATOM 218 C GLY A 17 -0.176 7.763 -15.556 1.00 0.00 C ATOM 219 O GLY A 17 -0.105 6.985 -16.507 1.00 0.00 O ATOM 0 H GLY A 17 -1.259 10.410 -15.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.999 7.632 -14.447 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.148 8.473 -15.977 1.00 0.00 H new ATOM 223 N ALA A 18 0.878 8.172 -14.864 1.00 0.00 N ATOM 224 CA ALA A 18 2.222 7.739 -15.161 1.00 0.00 C ATOM 225 C ALA A 18 2.439 6.272 -14.863 1.00 0.00 C ATOM 226 O ALA A 18 3.427 5.661 -15.268 1.00 0.00 O ATOM 227 CB ALA A 18 3.187 8.602 -14.388 1.00 0.00 C ATOM 0 H ALA A 18 0.817 8.818 -14.077 1.00 0.00 H new ATOM 0 HA ALA A 18 2.395 7.853 -16.231 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.208 8.287 -14.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.059 9.644 -14.682 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.992 8.500 -13.321 1.00 0.00 H new ATOM 233 N GLY A 19 1.488 5.742 -14.162 1.00 0.00 N ATOM 234 CA GLY A 19 1.496 4.340 -13.774 1.00 0.00 C ATOM 235 C GLY A 19 2.848 3.867 -13.279 1.00 0.00 C ATOM 236 O GLY A 19 3.332 2.811 -13.688 1.00 0.00 O ATOM 0 H GLY A 19 0.673 6.260 -13.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.754 4.182 -12.992 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.195 3.732 -14.627 1.00 0.00 H new ATOM 240 N SER A 20 3.463 4.648 -12.397 1.00 0.00 N ATOM 241 CA SER A 20 4.768 4.297 -11.850 1.00 0.00 C ATOM 242 C SER A 20 4.723 4.234 -10.322 1.00 0.00 C ATOM 243 O SER A 20 4.481 3.173 -9.746 1.00 0.00 O ATOM 244 CB SER A 20 5.826 5.302 -12.312 1.00 0.00 C ATOM 245 OG SER A 20 6.998 5.210 -11.519 1.00 0.00 O ATOM 0 H SER A 20 3.080 5.526 -12.047 1.00 0.00 H new ATOM 0 HA SER A 20 5.037 3.308 -12.221 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.075 5.118 -13.357 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.422 6.313 -12.254 1.00 0.00 H new ATOM 0 HG SER A 20 7.778 5.455 -12.059 1.00 0.00 H new ATOM 251 N LEU A 21 4.960 5.372 -9.670 1.00 0.00 N ATOM 252 CA LEU A 21 4.948 5.446 -8.210 1.00 0.00 C ATOM 253 C LEU A 21 5.719 4.297 -7.591 1.00 0.00 C ATOM 254 O LEU A 21 6.451 3.604 -8.290 1.00 0.00 O ATOM 255 CB LEU A 21 3.510 5.468 -7.685 1.00 0.00 C ATOM 256 CG LEU A 21 2.545 6.358 -8.472 1.00 0.00 C ATOM 257 CD1 LEU A 21 1.158 5.737 -8.508 1.00 0.00 C ATOM 258 CD2 LEU A 21 2.493 7.751 -7.865 1.00 0.00 C ATOM 0 H LEU A 21 5.163 6.258 -10.132 1.00 0.00 H new ATOM 0 HA LEU A 21 5.442 6.374 -7.921 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.123 4.449 -7.687 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.524 5.802 -6.647 1.00 0.00 H new ATOM 0 HG LEU A 21 2.909 6.443 -9.496 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.485 6.383 -9.071 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.209 4.760 -8.988 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.784 5.623 -7.491 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.802 8.371 -8.436 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.152 7.685 -6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.487 8.197 -7.891 1.00 0.00 H new ATOM 270 N GLN A 22 5.549 4.123 -6.271 1.00 0.00 N ATOM 271 CA GLN A 22 6.226 3.075 -5.497 1.00 0.00 C ATOM 272 C GLN A 22 7.288 3.644 -4.536 1.00 0.00 C ATOM 273 O GLN A 22 7.621 2.987 -3.549 1.00 0.00 O ATOM 274 CB GLN A 22 6.882 2.021 -6.400 1.00 0.00 C ATOM 275 CG GLN A 22 8.243 2.445 -6.929 1.00 0.00 C ATOM 276 CD GLN A 22 9.347 1.480 -6.544 1.00 0.00 C ATOM 277 OE1 GLN A 22 9.924 1.682 -5.364 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 9.677 0.563 -7.296 1.00 0.00 N flip ATOM 0 H GLN A 22 4.933 4.710 -5.709 1.00 0.00 H new ATOM 0 HA GLN A 22 5.441 2.600 -4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.991 1.091 -5.842 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.222 1.812 -7.242 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.198 2.524 -8.015 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.484 3.437 -6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.207 0.445 -8.193 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.421 -0.079 -7.022 1.00 0.00 H new ATOM 287 N PRO A 23 7.856 4.856 -4.783 1.00 0.00 N ATOM 288 CA PRO A 23 8.873 5.413 -3.890 1.00 0.00 C ATOM 289 C PRO A 23 8.276 6.009 -2.653 1.00 0.00 C ATOM 290 O PRO A 23 8.839 5.992 -1.558 1.00 0.00 O ATOM 291 CB PRO A 23 9.506 6.499 -4.738 1.00 0.00 C ATOM 292 CG PRO A 23 8.442 6.968 -5.645 1.00 0.00 C ATOM 293 CD PRO A 23 7.574 5.781 -5.914 1.00 0.00 C ATOM 0 HA PRO A 23 9.571 4.655 -3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.878 7.314 -4.117 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.356 6.112 -5.299 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.868 7.775 -5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.864 7.360 -6.570 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.520 6.058 -5.948 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.814 5.322 -6.873 1.00 0.00 H new ATOM 301 N LEU A 24 7.126 6.517 -2.889 1.00 0.00 N ATOM 302 CA LEU A 24 6.308 7.159 -1.878 1.00 0.00 C ATOM 303 C LEU A 24 5.316 6.164 -1.291 1.00 0.00 C ATOM 304 O LEU A 24 4.161 6.499 -1.026 1.00 0.00 O ATOM 305 CB LEU A 24 5.563 8.359 -2.470 1.00 0.00 C ATOM 306 CG LEU A 24 5.141 8.215 -3.934 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.292 6.968 -4.126 1.00 0.00 C ATOM 308 CD2 LEU A 24 4.385 9.453 -4.393 1.00 0.00 C ATOM 0 H LEU A 24 6.696 6.508 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 24 6.962 7.515 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.672 8.544 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.198 9.240 -2.378 1.00 0.00 H new ATOM 0 HG LEU A 24 6.039 8.114 -4.543 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.002 6.883 -5.173 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.867 6.088 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.398 7.038 -3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.092 9.334 -5.436 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.494 9.584 -3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.026 10.329 -4.294 1.00 0.00 H new ATOM 320 N ALA A 25 5.776 4.934 -1.106 1.00 0.00 N ATOM 321 CA ALA A 25 4.939 3.874 -0.568 1.00 0.00 C ATOM 322 C ALA A 25 5.425 3.419 0.804 1.00 0.00 C ATOM 323 O ALA A 25 4.701 2.730 1.523 1.00 0.00 O ATOM 324 CB ALA A 25 4.919 2.700 -1.537 1.00 0.00 C ATOM 0 H ALA A 25 6.730 4.646 -1.323 1.00 0.00 H new ATOM 0 HA ALA A 25 3.929 4.264 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.291 1.906 -1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.518 3.027 -2.496 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.933 2.326 -1.676 1.00 0.00 H new ATOM 330 N LEU A 26 6.657 3.786 1.161 1.00 0.00 N ATOM 331 CA LEU A 26 7.224 3.382 2.445 1.00 0.00 C ATOM 332 C LEU A 26 7.016 1.886 2.646 1.00 0.00 C ATOM 333 O LEU A 26 6.842 1.409 3.768 1.00 0.00 O ATOM 334 CB LEU A 26 6.576 4.166 3.588 1.00 0.00 C ATOM 335 CG LEU A 26 7.535 4.608 4.695 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.133 5.967 4.370 1.00 0.00 C ATOM 337 CD2 LEU A 26 6.819 4.645 6.036 1.00 0.00 C ATOM 0 H LEU A 26 7.275 4.357 0.584 1.00 0.00 H new ATOM 0 HA LEU A 26 8.292 3.599 2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.092 5.050 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.792 3.552 4.031 1.00 0.00 H new ATOM 0 HG LEU A 26 8.346 3.883 4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.813 6.266 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.681 5.908 3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.335 6.703 4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.516 4.961 6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.988 5.349 5.986 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.439 3.651 6.273 1.00 0.00 H new ATOM 349 N GLU A 27 7.012 1.162 1.533 1.00 0.00 N ATOM 350 CA GLU A 27 6.800 -0.271 1.539 1.00 0.00 C ATOM 351 C GLU A 27 7.180 -0.872 0.188 1.00 0.00 C ATOM 352 O GLU A 27 8.226 -0.545 -0.372 1.00 0.00 O ATOM 353 CB GLU A 27 5.347 -0.568 1.904 1.00 0.00 C ATOM 354 CG GLU A 27 5.137 -1.938 2.529 1.00 0.00 C ATOM 355 CD GLU A 27 4.982 -1.874 4.035 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.973 -1.310 4.505 1.00 0.00 O ATOM 357 OE2 GLU A 27 5.871 -2.389 4.746 1.00 0.00 O ATOM 0 H GLU A 27 7.156 1.557 0.604 1.00 0.00 H new ATOM 0 HA GLU A 27 7.442 -0.734 2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.994 0.195 2.597 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.734 -0.491 1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.249 -2.399 2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.983 -2.580 2.281 1.00 0.00 H new ATOM 364 N GLY A 28 6.344 -1.756 -0.319 1.00 0.00 N ATOM 365 CA GLY A 28 6.619 -2.400 -1.589 1.00 0.00 C ATOM 366 C GLY A 28 7.695 -3.455 -1.450 1.00 0.00 C ATOM 367 O GLY A 28 8.457 -3.709 -2.383 1.00 0.00 O ATOM 0 H GLY A 28 5.473 -2.044 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.707 -2.857 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.932 -1.652 -2.318 1.00 0.00 H new ATOM 371 N SER A 29 7.762 -4.059 -0.266 1.00 0.00 N ATOM 372 CA SER A 29 8.755 -5.084 0.028 1.00 0.00 C ATOM 373 C SER A 29 10.130 -4.463 0.244 1.00 0.00 C ATOM 374 O SER A 29 11.142 -5.161 0.237 1.00 0.00 O ATOM 375 CB SER A 29 8.814 -6.126 -1.093 1.00 0.00 C ATOM 376 OG SER A 29 9.196 -7.395 -0.592 1.00 0.00 O ATOM 0 H SER A 29 7.133 -3.852 0.510 1.00 0.00 H new ATOM 0 HA SER A 29 8.454 -5.584 0.948 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.839 -6.201 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.523 -5.804 -1.855 1.00 0.00 H new ATOM 0 HG SER A 29 9.224 -8.042 -1.327 1.00 0.00 H new ATOM 382 N LEU A 30 10.147 -3.139 0.392 1.00 0.00 N ATOM 383 CA LEU A 30 11.376 -2.371 0.570 1.00 0.00 C ATOM 384 C LEU A 30 11.931 -2.099 -0.794 1.00 0.00 C ATOM 385 O LEU A 30 13.125 -2.213 -1.070 1.00 0.00 O ATOM 386 CB LEU A 30 12.385 -3.089 1.468 1.00 0.00 C ATOM 387 CG LEU A 30 11.976 -3.126 2.937 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.773 -1.711 3.452 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.700 -3.935 3.107 1.00 0.00 C ATOM 0 H LEU A 30 9.303 -2.567 0.392 1.00 0.00 H new ATOM 0 HA LEU A 30 11.159 -1.434 1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.515 -4.110 1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.353 -2.595 1.381 1.00 0.00 H new ATOM 0 HG LEU A 30 12.769 -3.602 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.481 -1.744 4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.702 -1.150 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.990 -1.222 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.419 -3.954 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.899 -3.478 2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.866 -4.954 2.758 1.00 0.00 H new ATOM 401 N GLN A 31 10.987 -1.747 -1.641 1.00 0.00 N ATOM 402 CA GLN A 31 11.224 -1.443 -3.025 1.00 0.00 C ATOM 403 C GLN A 31 12.012 -2.555 -3.713 1.00 0.00 C ATOM 404 O GLN A 31 11.381 -3.533 -4.164 1.00 0.00 O ATOM 405 CB GLN A 31 11.946 -0.102 -3.175 1.00 0.00 C ATOM 406 CG GLN A 31 11.157 1.077 -2.633 1.00 0.00 C ATOM 407 CD GLN A 31 11.579 1.467 -1.230 1.00 0.00 C ATOM 408 OE1 GLN A 31 10.748 1.590 -0.331 1.00 0.00 O ATOM 409 NE2 GLN A 31 12.879 1.663 -1.036 1.00 0.00 N ATOM 410 OXT GLN A 31 13.253 -2.436 -3.795 1.00 0.00 O ATOM 0 H GLN A 31 10.007 -1.664 -1.372 1.00 0.00 H new ATOM 0 HA GLN A 31 10.253 -1.368 -3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.905 -0.155 -2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.161 0.069 -4.230 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.285 1.931 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.095 0.830 -2.633 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.533 1.550 -1.811 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.223 1.926 -0.113 1.00 0.00 H new TER 419 GLN A 31