USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 Set 1.1: A 22 GLN :FLIP amide:sc= 0.776 F(o=-5.3,f=-1.3) USER MOD Set 1.2: A 31 GLN :FLIP amide:sc= -2.1! C(o=-4.1!,f=-1.3!) USER MOD Single : A 1 GLU N :NH3+ -159:sc= -0.0174 (180deg=-0.245) USER MOD Single : A 6 GLN : amide:sc= -5.78! C(o=-5.8!,f=-10!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.13 USER MOD Single : A 29 SER OG : rot -45:sc= 0.369 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 19.493 27.813 -7.170 1.00 0.00 N ATOM 2 CA GLU A 1 20.870 27.350 -6.861 1.00 0.00 C ATOM 3 C GLU A 1 21.177 26.026 -7.554 1.00 0.00 C ATOM 4 O GLU A 1 22.217 25.879 -8.196 1.00 0.00 O ATOM 5 CB GLU A 1 21.003 27.194 -5.344 1.00 0.00 C ATOM 6 CG GLU A 1 21.046 28.517 -4.598 1.00 0.00 C ATOM 7 CD GLU A 1 20.655 28.377 -3.140 1.00 0.00 C ATOM 8 OE1 GLU A 1 19.840 27.482 -2.827 1.00 0.00 O ATOM 9 OE2 GLU A 1 21.161 29.161 -2.310 1.00 0.00 O ATOM 0 H1 GLU A 1 19.425 28.837 -7.002 1.00 0.00 H new ATOM 0 H2 GLU A 1 19.274 27.611 -8.166 1.00 0.00 H new ATOM 0 H3 GLU A 1 18.814 27.316 -6.559 1.00 0.00 H new ATOM 0 HA GLU A 1 21.585 28.086 -7.229 1.00 0.00 H new ATOM 0 HB2 GLU A 1 20.165 26.604 -4.973 1.00 0.00 H new ATOM 0 HB3 GLU A 1 21.911 26.632 -5.123 1.00 0.00 H new ATOM 0 HG2 GLU A 1 22.051 28.934 -4.662 1.00 0.00 H new ATOM 0 HG3 GLU A 1 20.375 29.226 -5.084 1.00 0.00 H new ATOM 18 N ALA A 2 20.262 25.063 -7.409 1.00 0.00 N ATOM 19 CA ALA A 2 20.426 23.725 -8.020 1.00 0.00 C ATOM 20 C ALA A 2 21.292 22.818 -7.180 1.00 0.00 C ATOM 21 O ALA A 2 21.524 21.655 -7.504 1.00 0.00 O ATOM 22 CB ALA A 2 21.031 23.837 -9.388 1.00 0.00 C ATOM 0 H ALA A 2 19.399 25.177 -6.877 1.00 0.00 H new ATOM 0 HA ALA A 2 19.429 23.290 -8.086 1.00 0.00 H new ATOM 0 HB1 ALA A 2 21.143 22.842 -9.819 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.382 24.438 -10.025 1.00 0.00 H new ATOM 0 HB3 ALA A 2 22.009 24.313 -9.315 1.00 0.00 H new ATOM 28 N GLU A 3 21.764 23.370 -6.114 1.00 0.00 N ATOM 29 CA GLU A 3 22.619 22.659 -5.183 1.00 0.00 C ATOM 30 C GLU A 3 21.845 21.721 -4.313 1.00 0.00 C ATOM 31 O GLU A 3 22.394 20.853 -3.643 1.00 0.00 O ATOM 32 CB GLU A 3 23.302 23.647 -4.309 1.00 0.00 C ATOM 33 CG GLU A 3 24.542 23.118 -3.607 1.00 0.00 C ATOM 34 CD GLU A 3 25.178 24.145 -2.691 1.00 0.00 C ATOM 35 OE1 GLU A 3 24.701 24.295 -1.547 1.00 0.00 O ATOM 36 OE2 GLU A 3 26.153 24.798 -3.117 1.00 0.00 O ATOM 0 H GLU A 3 21.574 24.336 -5.848 1.00 0.00 H new ATOM 0 HA GLU A 3 23.333 22.077 -5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 3 23.582 24.512 -4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.595 23.997 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.277 22.234 -3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.271 22.802 -4.354 1.00 0.00 H new ATOM 43 N ASP A 4 20.574 21.903 -4.371 1.00 0.00 N ATOM 44 CA ASP A 4 19.639 21.084 -3.635 1.00 0.00 C ATOM 45 C ASP A 4 18.919 20.264 -4.638 1.00 0.00 C ATOM 46 O ASP A 4 18.045 19.448 -4.343 1.00 0.00 O ATOM 47 CB ASP A 4 18.666 21.952 -2.863 1.00 0.00 C ATOM 48 CG ASP A 4 17.783 21.152 -1.925 1.00 0.00 C ATOM 49 OD1 ASP A 4 18.329 20.436 -1.062 1.00 0.00 O ATOM 50 OD2 ASP A 4 16.544 21.244 -2.056 1.00 0.00 O ATOM 0 H ASP A 4 20.134 22.631 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 4 20.154 20.455 -2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 4 19.223 22.692 -2.288 1.00 0.00 H new ATOM 0 HB3 ASP A 4 18.039 22.501 -3.566 1.00 0.00 H new ATOM 55 N LEU A 5 19.336 20.520 -5.841 1.00 0.00 N ATOM 56 CA LEU A 5 18.807 19.859 -6.988 1.00 0.00 C ATOM 57 C LEU A 5 19.610 18.614 -7.290 1.00 0.00 C ATOM 58 O LEU A 5 19.114 17.655 -7.882 1.00 0.00 O ATOM 59 CB LEU A 5 18.747 20.797 -8.147 1.00 0.00 C ATOM 60 CG LEU A 5 17.614 21.796 -8.006 1.00 0.00 C ATOM 61 CD1 LEU A 5 17.444 22.507 -9.293 1.00 0.00 C ATOM 62 CD2 LEU A 5 16.309 21.114 -7.608 1.00 0.00 C ATOM 0 H LEU A 5 20.063 21.203 -6.053 1.00 0.00 H new ATOM 0 HA LEU A 5 17.785 19.540 -6.784 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.694 21.331 -8.232 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.618 20.229 -9.068 1.00 0.00 H new ATOM 0 HG LEU A 5 17.866 22.502 -7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.632 23.229 -9.205 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.367 23.028 -9.545 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.207 21.788 -10.077 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.521 21.861 -7.517 1.00 0.00 H new ATOM 0 HD22 LEU A 5 16.032 20.386 -8.370 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.440 20.607 -6.652 1.00 0.00 H new ATOM 74 N GLN A 6 20.864 18.644 -6.855 1.00 0.00 N ATOM 75 CA GLN A 6 21.770 17.529 -7.044 1.00 0.00 C ATOM 76 C GLN A 6 22.617 17.297 -5.812 1.00 0.00 C ATOM 77 O GLN A 6 22.884 16.149 -5.470 1.00 0.00 O ATOM 78 CB GLN A 6 22.668 17.759 -8.254 1.00 0.00 C ATOM 79 CG GLN A 6 21.988 18.478 -9.411 1.00 0.00 C ATOM 80 CD GLN A 6 22.303 19.962 -9.454 1.00 0.00 C ATOM 81 OE1 GLN A 6 21.457 20.777 -9.822 1.00 0.00 O ATOM 82 NE2 GLN A 6 23.526 20.323 -9.079 1.00 0.00 N ATOM 0 H GLN A 6 21.275 19.439 -6.365 1.00 0.00 H new ATOM 0 HA GLN A 6 21.163 16.640 -7.219 1.00 0.00 H new ATOM 0 HB2 GLN A 6 23.537 18.338 -7.942 1.00 0.00 H new ATOM 0 HB3 GLN A 6 23.037 16.796 -8.606 1.00 0.00 H new ATOM 0 HG2 GLN A 6 22.298 18.019 -10.350 1.00 0.00 H new ATOM 0 HG3 GLN A 6 20.909 18.343 -9.332 1.00 0.00 H new ATOM 0 HE21 GLN A 6 24.198 19.616 -8.781 1.00 0.00 H new ATOM 0 HE22 GLN A 6 23.793 21.307 -9.090 1.00 0.00 H new ATOM 91 N VAL A 7 23.049 18.382 -5.164 1.00 0.00 N ATOM 92 CA VAL A 7 23.888 18.311 -3.967 1.00 0.00 C ATOM 93 C VAL A 7 25.194 17.564 -4.246 1.00 0.00 C ATOM 94 O VAL A 7 26.269 18.030 -3.865 1.00 0.00 O ATOM 95 CB VAL A 7 23.142 17.703 -2.752 1.00 0.00 C ATOM 96 CG1 VAL A 7 21.955 18.569 -2.390 1.00 0.00 C ATOM 97 CG2 VAL A 7 22.662 16.296 -3.019 1.00 0.00 C ATOM 0 H VAL A 7 22.826 19.334 -5.455 1.00 0.00 H new ATOM 0 HA VAL A 7 24.136 19.338 -3.700 1.00 0.00 H new ATOM 0 HB VAL A 7 23.853 17.665 -1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 7 21.436 18.136 -1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 7 22.300 19.571 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 7 21.273 18.625 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 22.146 15.914 -2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 7 21.978 16.300 -3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 7 23.516 15.657 -3.245 1.00 0.00 H new ATOM 107 N GLY A 8 25.113 16.433 -4.942 1.00 0.00 N ATOM 108 CA GLY A 8 26.312 15.692 -5.285 1.00 0.00 C ATOM 109 C GLY A 8 26.770 14.737 -4.200 1.00 0.00 C ATOM 110 O GLY A 8 27.749 15.003 -3.504 1.00 0.00 O ATOM 0 H GLY A 8 24.242 16.019 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 8 26.131 15.128 -6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 8 27.115 16.397 -5.499 1.00 0.00 H new ATOM 114 N GLN A 9 26.067 13.616 -4.066 1.00 0.00 N ATOM 115 CA GLN A 9 26.410 12.606 -3.067 1.00 0.00 C ATOM 116 C GLN A 9 26.028 13.079 -1.673 1.00 0.00 C ATOM 117 O GLN A 9 26.857 13.111 -0.763 1.00 0.00 O ATOM 118 CB GLN A 9 27.905 12.274 -3.120 1.00 0.00 C ATOM 119 CG GLN A 9 28.437 12.072 -4.530 1.00 0.00 C ATOM 120 CD GLN A 9 28.666 10.610 -4.863 1.00 0.00 C ATOM 121 OE1 GLN A 9 29.753 10.075 -4.646 1.00 0.00 O ATOM 122 NE2 GLN A 9 27.639 9.955 -5.393 1.00 0.00 N ATOM 0 H GLN A 9 25.255 13.383 -4.637 1.00 0.00 H new ATOM 0 HA GLN A 9 25.846 11.702 -3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 9 28.464 13.079 -2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 9 28.088 11.370 -2.539 1.00 0.00 H new ATOM 0 HG2 GLN A 9 27.733 12.498 -5.245 1.00 0.00 H new ATOM 0 HG3 GLN A 9 29.374 12.618 -4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 9 26.755 10.438 -5.556 1.00 0.00 H new ATOM 0 HE22 GLN A 9 27.734 8.969 -5.637 1.00 0.00 H new ATOM 131 N VAL A 10 24.766 13.448 -1.517 1.00 0.00 N ATOM 132 CA VAL A 10 24.266 13.926 -0.234 1.00 0.00 C ATOM 133 C VAL A 10 22.739 13.811 -0.129 1.00 0.00 C ATOM 134 O VAL A 10 22.199 13.792 0.976 1.00 0.00 O ATOM 135 CB VAL A 10 24.718 15.387 0.052 1.00 0.00 C ATOM 136 CG1 VAL A 10 25.422 15.989 -1.156 1.00 0.00 C ATOM 137 CG2 VAL A 10 23.549 16.267 0.483 1.00 0.00 C ATOM 0 H VAL A 10 24.069 13.426 -2.261 1.00 0.00 H new ATOM 0 HA VAL A 10 24.703 13.278 0.525 1.00 0.00 H new ATOM 0 HB VAL A 10 25.426 15.347 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 10 25.727 17.010 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 10 26.302 15.393 -1.399 1.00 0.00 H new ATOM 0 HG13 VAL A 10 24.742 15.995 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 10 23.906 17.279 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 10 22.799 16.289 -0.308 1.00 0.00 H new ATOM 0 HG23 VAL A 10 23.105 15.862 1.392 1.00 0.00 H new ATOM 147 N GLU A 11 22.038 13.739 -1.265 1.00 0.00 N ATOM 148 CA GLU A 11 20.606 13.636 -1.256 1.00 0.00 C ATOM 149 C GLU A 11 20.162 13.023 -2.567 1.00 0.00 C ATOM 150 O GLU A 11 19.301 12.151 -2.588 1.00 0.00 O ATOM 151 CB GLU A 11 19.994 15.001 -1.084 1.00 0.00 C ATOM 152 CG GLU A 11 19.338 15.389 -2.346 1.00 0.00 C ATOM 153 CD GLU A 11 18.560 16.687 -2.268 1.00 0.00 C ATOM 154 OE1 GLU A 11 18.764 17.444 -1.296 1.00 0.00 O ATOM 155 OE2 GLU A 11 17.745 16.947 -3.179 1.00 0.00 O ATOM 0 H GLU A 11 22.455 13.751 -2.196 1.00 0.00 H new ATOM 0 HA GLU A 11 20.280 13.009 -0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 11 19.270 14.990 -0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.761 15.728 -0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 11 20.096 15.479 -3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 11 18.661 14.591 -2.651 1.00 0.00 H new ATOM 162 N LEU A 12 20.788 13.493 -3.654 1.00 0.00 N ATOM 163 CA LEU A 12 20.513 13.023 -4.993 1.00 0.00 C ATOM 164 C LEU A 12 19.075 12.563 -5.173 1.00 0.00 C ATOM 165 O LEU A 12 18.276 13.201 -5.857 1.00 0.00 O ATOM 166 CB LEU A 12 21.437 11.889 -5.353 1.00 0.00 C ATOM 167 CG LEU A 12 22.583 11.568 -4.422 1.00 0.00 C ATOM 168 CD1 LEU A 12 22.112 11.087 -3.056 1.00 0.00 C ATOM 169 CD2 LEU A 12 23.361 10.498 -5.094 1.00 0.00 C ATOM 0 H LEU A 12 21.505 14.218 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 12 20.678 13.873 -5.655 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.832 10.988 -5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.858 12.104 -6.335 1.00 0.00 H new ATOM 0 HG LEU A 12 23.174 12.465 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 12 22.977 10.871 -2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.507 11.862 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.515 10.183 -3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.209 10.218 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.723 9.628 -5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.723 10.861 -6.056 1.00 0.00 H new ATOM 181 N GLY A 13 18.774 11.439 -4.547 1.00 0.00 N ATOM 182 CA GLY A 13 17.453 10.865 -4.625 1.00 0.00 C ATOM 183 C GLY A 13 17.267 10.024 -5.872 1.00 0.00 C ATOM 184 O GLY A 13 16.963 8.835 -5.785 1.00 0.00 O ATOM 0 H GLY A 13 19.433 10.908 -3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 13 17.274 10.249 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.711 11.663 -4.613 1.00 0.00 H new ATOM 188 N GLY A 14 17.461 10.647 -7.035 1.00 0.00 N ATOM 189 CA GLY A 14 17.321 9.948 -8.306 1.00 0.00 C ATOM 190 C GLY A 14 16.203 8.918 -8.314 1.00 0.00 C ATOM 191 O GLY A 14 16.416 7.769 -8.702 1.00 0.00 O ATOM 0 H GLY A 14 17.715 11.631 -7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.137 10.678 -9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.262 9.452 -8.544 1.00 0.00 H new ATOM 195 N GLY A 15 15.010 9.325 -7.888 1.00 0.00 N ATOM 196 CA GLY A 15 13.884 8.409 -7.865 1.00 0.00 C ATOM 197 C GLY A 15 12.686 8.958 -7.112 1.00 0.00 C ATOM 198 O GLY A 15 11.622 9.155 -7.699 1.00 0.00 O ATOM 0 H GLY A 15 14.804 10.269 -7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 15 13.588 8.180 -8.889 1.00 0.00 H new ATOM 0 HA3 GLY A 15 14.196 7.471 -7.406 1.00 0.00 H new ATOM 202 N PRO A 16 12.824 9.211 -5.799 1.00 0.00 N ATOM 203 CA PRO A 16 11.725 9.732 -4.984 1.00 0.00 C ATOM 204 C PRO A 16 11.382 11.157 -5.317 1.00 0.00 C ATOM 205 O PRO A 16 10.275 11.486 -5.740 1.00 0.00 O ATOM 206 CB PRO A 16 12.239 9.622 -3.547 1.00 0.00 C ATOM 207 CG PRO A 16 13.726 9.522 -3.645 1.00 0.00 C ATOM 208 CD PRO A 16 14.055 8.997 -5.017 1.00 0.00 C ATOM 0 HA PRO A 16 10.805 9.174 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.945 10.492 -2.960 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.822 8.746 -3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.187 10.497 -3.487 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.117 8.856 -2.876 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.900 9.529 -5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 16 14.326 7.942 -4.984 1.00 0.00 H new ATOM 216 N GLY A 17 12.365 11.969 -5.132 1.00 0.00 N ATOM 217 CA GLY A 17 12.256 13.388 -5.413 1.00 0.00 C ATOM 218 C GLY A 17 12.661 13.683 -6.837 1.00 0.00 C ATOM 219 O GLY A 17 13.314 14.687 -7.122 1.00 0.00 O ATOM 0 H GLY A 17 13.278 11.681 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.231 13.719 -5.245 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.889 13.949 -4.726 1.00 0.00 H new ATOM 223 N ALA A 18 12.285 12.774 -7.728 1.00 0.00 N ATOM 224 CA ALA A 18 12.598 12.866 -9.113 1.00 0.00 C ATOM 225 C ALA A 18 11.359 13.143 -9.936 1.00 0.00 C ATOM 226 O ALA A 18 10.792 14.235 -9.913 1.00 0.00 O ATOM 227 CB ALA A 18 13.301 11.579 -9.528 1.00 0.00 C ATOM 0 H ALA A 18 11.745 11.944 -7.484 1.00 0.00 H new ATOM 0 HA ALA A 18 13.267 13.707 -9.295 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.551 11.627 -10.588 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.214 11.459 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.641 10.730 -9.349 1.00 0.00 H new ATOM 233 N GLY A 19 10.967 12.140 -10.657 1.00 0.00 N ATOM 234 CA GLY A 19 9.805 12.219 -11.514 1.00 0.00 C ATOM 235 C GLY A 19 8.919 10.991 -11.422 1.00 0.00 C ATOM 236 O GLY A 19 8.490 10.452 -12.441 1.00 0.00 O ATOM 0 H GLY A 19 11.439 11.236 -10.674 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.223 13.101 -11.248 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.129 12.350 -12.546 1.00 0.00 H new ATOM 240 N SER A 20 8.643 10.549 -10.199 1.00 0.00 N ATOM 241 CA SER A 20 7.801 9.377 -9.982 1.00 0.00 C ATOM 242 C SER A 20 7.651 9.084 -8.492 1.00 0.00 C ATOM 243 O SER A 20 8.461 9.528 -7.679 1.00 0.00 O ATOM 244 CB SER A 20 8.389 8.157 -10.694 1.00 0.00 C ATOM 245 OG SER A 20 7.653 6.984 -10.392 1.00 0.00 O ATOM 0 H SER A 20 8.990 10.984 -9.344 1.00 0.00 H new ATOM 0 HA SER A 20 6.815 9.590 -10.396 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.386 8.324 -11.771 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.429 8.024 -10.395 1.00 0.00 H new ATOM 0 HG SER A 20 8.049 6.220 -10.861 1.00 0.00 H new ATOM 251 N LEU A 21 6.612 8.331 -8.140 1.00 0.00 N ATOM 252 CA LEU A 21 6.363 7.980 -6.746 1.00 0.00 C ATOM 253 C LEU A 21 6.431 6.485 -6.542 1.00 0.00 C ATOM 254 O LEU A 21 6.678 5.745 -7.487 1.00 0.00 O ATOM 255 CB LEU A 21 5.008 8.520 -6.286 1.00 0.00 C ATOM 256 CG LEU A 21 3.851 8.275 -7.257 1.00 0.00 C ATOM 257 CD1 LEU A 21 2.542 8.112 -6.501 1.00 0.00 C ATOM 258 CD2 LEU A 21 3.751 9.412 -8.262 1.00 0.00 C ATOM 0 H LEU A 21 5.931 7.953 -8.799 1.00 0.00 H new ATOM 0 HA LEU A 21 7.143 8.441 -6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.760 8.066 -5.327 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.100 9.593 -6.117 1.00 0.00 H new ATOM 0 HG LEU A 21 4.048 7.351 -7.801 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.732 7.939 -7.209 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.618 7.263 -5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.337 9.017 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.923 9.222 -8.945 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.578 10.350 -7.734 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.680 9.480 -8.828 1.00 0.00 H new ATOM 270 N GLN A 22 6.221 6.067 -5.284 1.00 0.00 N ATOM 271 CA GLN A 22 6.266 4.660 -4.878 1.00 0.00 C ATOM 272 C GLN A 22 7.479 4.353 -3.976 1.00 0.00 C ATOM 273 O GLN A 22 7.438 3.382 -3.220 1.00 0.00 O ATOM 274 CB GLN A 22 6.277 3.709 -6.084 1.00 0.00 C ATOM 275 CG GLN A 22 7.652 3.550 -6.714 1.00 0.00 C ATOM 276 CD GLN A 22 8.103 2.104 -6.776 1.00 0.00 C ATOM 277 OE1 GLN A 22 8.734 1.635 -5.706 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 7.885 1.415 -7.774 1.00 0.00 N flip ATOM 0 H GLN A 22 6.014 6.705 -4.515 1.00 0.00 H new ATOM 0 HA GLN A 22 5.353 4.490 -4.307 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.914 2.731 -5.769 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.581 4.080 -6.837 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.636 3.965 -7.722 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.378 4.129 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.396 1.817 -8.574 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.193 0.443 -7.800 1.00 0.00 H new ATOM 287 N PRO A 23 8.587 5.146 -4.024 1.00 0.00 N ATOM 288 CA PRO A 23 9.758 4.875 -3.185 1.00 0.00 C ATOM 289 C PRO A 23 9.589 5.372 -1.782 1.00 0.00 C ATOM 290 O PRO A 23 10.124 4.840 -0.809 1.00 0.00 O ATOM 291 CB PRO A 23 10.848 5.662 -3.881 1.00 0.00 C ATOM 292 CG PRO A 23 10.167 6.831 -4.470 1.00 0.00 C ATOM 293 CD PRO A 23 8.809 6.352 -4.870 1.00 0.00 C ATOM 0 HA PRO A 23 9.955 3.808 -3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.621 5.970 -3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 23 11.337 5.063 -4.649 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.098 7.647 -3.750 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.717 7.211 -5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.049 7.112 -4.689 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.769 6.108 -5.931 1.00 0.00 H new ATOM 301 N LEU A 24 8.825 6.397 -1.738 1.00 0.00 N ATOM 302 CA LEU A 24 8.473 7.090 -0.517 1.00 0.00 C ATOM 303 C LEU A 24 7.190 6.509 0.053 1.00 0.00 C ATOM 304 O LEU A 24 6.257 7.234 0.399 1.00 0.00 O ATOM 305 CB LEU A 24 8.302 8.586 -0.784 1.00 0.00 C ATOM 306 CG LEU A 24 7.572 8.942 -2.083 1.00 0.00 C ATOM 307 CD1 LEU A 24 6.462 9.948 -1.816 1.00 0.00 C ATOM 308 CD2 LEU A 24 8.550 9.485 -3.116 1.00 0.00 C ATOM 0 H LEU A 24 8.402 6.807 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 24 9.277 6.958 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.758 9.027 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.288 9.050 -0.803 1.00 0.00 H new ATOM 0 HG LEU A 24 7.121 8.033 -2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.956 10.188 -2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.745 9.521 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.889 10.857 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.012 9.732 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.032 10.381 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.307 8.731 -3.332 1.00 0.00 H new ATOM 320 N ALA A 25 7.149 5.188 0.120 1.00 0.00 N ATOM 321 CA ALA A 25 5.986 4.479 0.616 1.00 0.00 C ATOM 322 C ALA A 25 6.295 3.709 1.896 1.00 0.00 C ATOM 323 O ALA A 25 5.451 2.962 2.391 1.00 0.00 O ATOM 324 CB ALA A 25 5.490 3.532 -0.468 1.00 0.00 C ATOM 0 H ALA A 25 7.918 4.582 -0.167 1.00 0.00 H new ATOM 0 HA ALA A 25 5.212 5.206 0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.615 2.992 -0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.223 4.104 -1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.277 2.821 -0.718 1.00 0.00 H new ATOM 330 N LEU A 26 7.510 3.879 2.425 1.00 0.00 N ATOM 331 CA LEU A 26 7.915 3.176 3.641 1.00 0.00 C ATOM 332 C LEU A 26 7.523 1.705 3.543 1.00 0.00 C ATOM 333 O LEU A 26 7.188 1.065 4.539 1.00 0.00 O ATOM 334 CB LEU A 26 7.265 3.812 4.871 1.00 0.00 C ATOM 335 CG LEU A 26 7.988 5.043 5.420 1.00 0.00 C ATOM 336 CD1 LEU A 26 7.491 6.305 4.730 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.795 5.145 6.925 1.00 0.00 C ATOM 0 H LEU A 26 8.224 4.493 2.033 1.00 0.00 H new ATOM 0 HA LEU A 26 8.997 3.252 3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.242 4.092 4.619 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.205 3.062 5.660 1.00 0.00 H new ATOM 0 HG LEU A 26 9.054 4.938 5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.016 7.171 5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.680 6.232 3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.421 6.417 4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.316 6.026 7.300 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.732 5.228 7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.199 4.254 7.405 1.00 0.00 H new ATOM 349 N GLU A 27 7.551 1.193 2.318 1.00 0.00 N ATOM 350 CA GLU A 27 7.183 -0.183 2.045 1.00 0.00 C ATOM 351 C GLU A 27 7.612 -0.583 0.636 1.00 0.00 C ATOM 352 O GLU A 27 8.736 -0.306 0.219 1.00 0.00 O ATOM 353 CB GLU A 27 5.680 -0.358 2.255 1.00 0.00 C ATOM 354 CG GLU A 27 5.264 -1.791 2.548 1.00 0.00 C ATOM 355 CD GLU A 27 3.894 -2.124 1.990 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.028 -1.225 1.966 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.687 -3.285 1.577 1.00 0.00 O ATOM 0 H GLU A 27 7.829 1.722 1.491 1.00 0.00 H new ATOM 0 HA GLU A 27 7.703 -0.846 2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.361 0.279 3.080 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.155 -0.012 1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.001 -2.474 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.263 -1.952 3.626 1.00 0.00 H new ATOM 364 N GLY A 28 6.726 -1.245 -0.081 1.00 0.00 N ATOM 365 CA GLY A 28 7.036 -1.690 -1.425 1.00 0.00 C ATOM 366 C GLY A 28 7.976 -2.874 -1.408 1.00 0.00 C ATOM 367 O GLY A 28 8.789 -3.051 -2.315 1.00 0.00 O ATOM 0 H GLY A 28 5.789 -1.486 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.116 -1.961 -1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.488 -0.872 -1.986 1.00 0.00 H new ATOM 371 N SER A 29 7.870 -3.676 -0.353 1.00 0.00 N ATOM 372 CA SER A 29 8.718 -4.850 -0.181 1.00 0.00 C ATOM 373 C SER A 29 10.140 -4.444 0.185 1.00 0.00 C ATOM 374 O SER A 29 11.063 -5.253 0.113 1.00 0.00 O ATOM 375 CB SER A 29 8.722 -5.710 -1.448 1.00 0.00 C ATOM 376 OG SER A 29 9.267 -6.993 -1.191 1.00 0.00 O ATOM 0 H SER A 29 7.199 -3.532 0.402 1.00 0.00 H new ATOM 0 HA SER A 29 8.307 -5.441 0.637 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.704 -5.812 -1.825 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.302 -5.214 -2.226 1.00 0.00 H new ATOM 0 HG SER A 29 10.082 -6.901 -0.655 1.00 0.00 H new ATOM 382 N LEU A 30 10.303 -3.169 0.538 1.00 0.00 N ATOM 383 CA LEU A 30 11.603 -2.599 0.882 1.00 0.00 C ATOM 384 C LEU A 30 12.275 -2.221 -0.402 1.00 0.00 C ATOM 385 O LEU A 30 13.467 -2.429 -0.624 1.00 0.00 O ATOM 386 CB LEU A 30 12.458 -3.556 1.715 1.00 0.00 C ATOM 387 CG LEU A 30 11.950 -3.751 3.139 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.856 -2.408 3.843 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.592 -4.434 3.124 1.00 0.00 C ATOM 0 H LEU A 30 9.534 -2.501 0.593 1.00 0.00 H new ATOM 0 HA LEU A 30 11.468 -1.721 1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.494 -4.524 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.480 -3.178 1.752 1.00 0.00 H new ATOM 0 HG LEU A 30 12.651 -4.385 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.492 -2.555 4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.842 -1.943 3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.167 -1.761 3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.240 -4.567 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.881 -3.818 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.679 -5.407 2.641 1.00 0.00 H new ATOM 401 N GLN A 31 11.431 -1.667 -1.245 1.00 0.00 N ATOM 402 CA GLN A 31 11.792 -1.222 -2.563 1.00 0.00 C ATOM 403 C GLN A 31 12.529 -2.311 -3.338 1.00 0.00 C ATOM 404 O GLN A 31 13.777 -2.300 -3.331 1.00 0.00 O ATOM 405 CB GLN A 31 12.636 0.053 -2.497 1.00 0.00 C ATOM 406 CG GLN A 31 11.823 1.307 -2.220 1.00 0.00 C ATOM 407 CD GLN A 31 10.659 1.469 -3.177 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.506 0.926 -2.805 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 10.797 2.076 -4.240 1.00 0.00 N flip ATOM 410 OXT GLN A 31 11.849 -3.166 -3.944 1.00 0.00 O ATOM 0 H GLN A 31 10.448 -1.512 -1.021 1.00 0.00 H new ATOM 0 HA GLN A 31 10.868 -0.998 -3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.390 -0.060 -1.718 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.168 0.176 -3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.446 1.273 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.472 2.180 -2.292 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.702 2.477 -4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.006 2.178 -4.876 1.00 0.00 H new TER 419 GLN A 31