USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.18! C(o=-3.2!,f=-5.4!) USER MOD Single : A 9 GLN : amide:sc= -0.258 X(o=-0.26,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.946 K(o=-0.95,f=-4.4!) USER MOD Single : A 29 SER OG : rot -49:sc= 0.0735 USER MOD Single : A 31 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.636 25.916 -12.397 1.00 0.00 N ATOM 2 CA GLU A 1 -1.274 25.038 -11.382 1.00 0.00 C ATOM 3 C GLU A 1 -1.065 23.569 -11.714 1.00 0.00 C ATOM 4 O GLU A 1 -2.008 22.861 -12.068 1.00 0.00 O ATOM 5 CB GLU A 1 -2.769 25.364 -11.326 1.00 0.00 C ATOM 6 CG GLU A 1 -3.521 24.584 -10.261 1.00 0.00 C ATOM 7 CD GLU A 1 -5.024 24.630 -10.458 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.466 24.901 -11.594 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.758 24.394 -9.476 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.795 26.912 -12.144 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.386 25.726 -12.427 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.052 25.726 -13.331 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.814 25.220 -10.411 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.893 26.431 -11.139 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.214 25.157 -12.299 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.188 23.546 -10.273 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.274 24.987 -9.279 1.00 0.00 H new ATOM 18 N ALA A 2 0.181 23.110 -11.599 1.00 0.00 N ATOM 19 CA ALA A 2 0.506 21.717 -11.893 1.00 0.00 C ATOM 20 C ALA A 2 1.980 21.404 -11.726 1.00 0.00 C ATOM 21 O ALA A 2 2.403 20.248 -11.751 1.00 0.00 O ATOM 22 CB ALA A 2 0.075 21.384 -13.294 1.00 0.00 C ATOM 0 H ALA A 2 0.976 23.679 -11.306 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.033 21.105 -11.170 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.318 20.344 -13.512 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.001 21.533 -13.389 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.594 22.033 -13.999 1.00 0.00 H new ATOM 28 N GLU A 3 2.741 22.438 -11.559 1.00 0.00 N ATOM 29 CA GLU A 3 4.177 22.323 -11.375 1.00 0.00 C ATOM 30 C GLU A 3 4.523 21.930 -9.974 1.00 0.00 C ATOM 31 O GLU A 3 5.643 21.533 -9.662 1.00 0.00 O ATOM 32 CB GLU A 3 4.829 23.632 -11.658 1.00 0.00 C ATOM 33 CG GLU A 3 4.724 24.089 -13.104 1.00 0.00 C ATOM 34 CD GLU A 3 5.148 25.533 -13.291 1.00 0.00 C ATOM 35 OE1 GLU A 3 6.369 25.793 -13.333 1.00 0.00 O ATOM 36 OE2 GLU A 3 4.259 26.404 -13.395 1.00 0.00 O ATOM 0 H GLU A 3 2.395 23.397 -11.544 1.00 0.00 H new ATOM 0 HA GLU A 3 4.531 21.554 -12.061 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.383 24.392 -11.017 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.883 23.565 -11.387 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.345 23.448 -13.730 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.696 23.969 -13.446 1.00 0.00 H new ATOM 43 N ASP A 4 3.524 22.010 -9.171 1.00 0.00 N ATOM 44 CA ASP A 4 3.600 21.639 -7.783 1.00 0.00 C ATOM 45 C ASP A 4 2.962 20.304 -7.679 1.00 0.00 C ATOM 46 O ASP A 4 2.837 19.698 -6.615 1.00 0.00 O ATOM 47 CB ASP A 4 2.858 22.643 -6.926 1.00 0.00 C ATOM 48 CG ASP A 4 3.652 23.913 -6.689 1.00 0.00 C ATOM 49 OD1 ASP A 4 4.827 23.811 -6.277 1.00 0.00 O ATOM 50 OD2 ASP A 4 3.099 25.009 -6.915 1.00 0.00 O ATOM 0 H ASP A 4 2.603 22.342 -9.457 1.00 0.00 H new ATOM 0 HA ASP A 4 4.632 21.617 -7.434 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.912 22.895 -7.406 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.616 22.186 -5.966 1.00 0.00 H new ATOM 55 N LEU A 5 2.565 19.873 -8.843 1.00 0.00 N ATOM 56 CA LEU A 5 1.923 18.607 -8.997 1.00 0.00 C ATOM 57 C LEU A 5 2.958 17.518 -9.163 1.00 0.00 C ATOM 58 O LEU A 5 2.722 16.352 -8.848 1.00 0.00 O ATOM 59 CB LEU A 5 0.940 18.608 -10.145 1.00 0.00 C ATOM 60 CG LEU A 5 -0.486 18.217 -9.747 1.00 0.00 C ATOM 61 CD1 LEU A 5 -0.704 18.273 -8.239 1.00 0.00 C ATOM 62 CD2 LEU A 5 -1.465 19.132 -10.426 1.00 0.00 C ATOM 0 H LEU A 5 2.680 20.395 -9.712 1.00 0.00 H new ATOM 0 HA LEU A 5 1.348 18.409 -8.092 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.921 19.602 -10.592 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.293 17.919 -10.913 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.642 17.186 -10.064 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.730 17.987 -8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.017 17.585 -7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.521 19.287 -7.882 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.480 18.854 -10.143 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.273 20.161 -10.122 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.354 19.046 -11.507 1.00 0.00 H new ATOM 74 N GLN A 6 4.115 17.922 -9.671 1.00 0.00 N ATOM 75 CA GLN A 6 5.212 17.006 -9.897 1.00 0.00 C ATOM 76 C GLN A 6 6.542 17.647 -9.572 1.00 0.00 C ATOM 77 O GLN A 6 7.409 16.995 -8.999 1.00 0.00 O ATOM 78 CB GLN A 6 5.215 16.534 -11.345 1.00 0.00 C ATOM 79 CG GLN A 6 3.831 16.360 -11.956 1.00 0.00 C ATOM 80 CD GLN A 6 3.424 17.528 -12.834 1.00 0.00 C ATOM 81 OE1 GLN A 6 2.257 17.914 -12.874 1.00 0.00 O ATOM 82 NE2 GLN A 6 4.389 18.096 -13.545 1.00 0.00 N ATOM 0 H GLN A 6 4.313 18.887 -9.934 1.00 0.00 H new ATOM 0 HA GLN A 6 5.071 16.152 -9.235 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.776 17.250 -11.946 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.746 15.584 -11.403 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.812 15.444 -12.546 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.099 16.240 -11.157 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.344 17.744 -13.482 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.176 18.885 -14.155 1.00 0.00 H new ATOM 91 N VAL A 7 6.703 18.909 -9.962 1.00 0.00 N ATOM 92 CA VAL A 7 7.942 19.655 -9.744 1.00 0.00 C ATOM 93 C VAL A 7 9.132 18.973 -10.423 1.00 0.00 C ATOM 94 O VAL A 7 9.940 19.643 -11.067 1.00 0.00 O ATOM 95 CB VAL A 7 8.236 19.920 -8.243 1.00 0.00 C ATOM 96 CG1 VAL A 7 7.105 20.713 -7.624 1.00 0.00 C ATOM 97 CG2 VAL A 7 8.441 18.642 -7.459 1.00 0.00 C ATOM 0 H VAL A 7 5.978 19.445 -10.439 1.00 0.00 H new ATOM 0 HA VAL A 7 7.793 20.630 -10.209 1.00 0.00 H new ATOM 0 HB VAL A 7 9.164 20.489 -8.197 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.321 20.894 -6.571 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.003 21.666 -8.142 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.175 20.151 -7.712 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.643 18.884 -6.416 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.542 18.029 -7.522 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.285 18.092 -7.874 1.00 0.00 H new ATOM 107 N GLY A 8 9.242 17.649 -10.298 1.00 0.00 N ATOM 108 CA GLY A 8 10.341 16.947 -10.933 1.00 0.00 C ATOM 109 C GLY A 8 11.484 16.721 -9.972 1.00 0.00 C ATOM 110 O GLY A 8 12.652 16.713 -10.357 1.00 0.00 O ATOM 0 H GLY A 8 8.596 17.059 -9.774 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.990 15.988 -11.314 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.693 17.521 -11.790 1.00 0.00 H new ATOM 114 N GLN A 9 11.126 16.548 -8.711 1.00 0.00 N ATOM 115 CA GLN A 9 12.084 16.329 -7.643 1.00 0.00 C ATOM 116 C GLN A 9 11.346 16.294 -6.315 1.00 0.00 C ATOM 117 O GLN A 9 10.294 16.918 -6.174 1.00 0.00 O ATOM 118 CB GLN A 9 13.140 17.436 -7.629 1.00 0.00 C ATOM 119 CG GLN A 9 12.560 18.831 -7.793 1.00 0.00 C ATOM 120 CD GLN A 9 13.232 19.850 -6.893 1.00 0.00 C ATOM 121 OE1 GLN A 9 12.575 20.716 -6.317 1.00 0.00 O ATOM 122 NE2 GLN A 9 14.550 19.751 -6.770 1.00 0.00 N ATOM 0 H GLN A 9 10.155 16.556 -8.398 1.00 0.00 H new ATOM 0 HA GLN A 9 12.592 15.379 -7.807 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.692 17.389 -6.690 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.857 17.253 -8.429 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.664 19.144 -8.832 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.493 18.805 -7.573 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.055 19.017 -7.266 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.058 20.409 -6.179 1.00 0.00 H new ATOM 131 N VAL A 10 11.881 15.548 -5.355 1.00 0.00 N ATOM 132 CA VAL A 10 11.276 15.409 -4.024 1.00 0.00 C ATOM 133 C VAL A 10 9.901 14.758 -4.100 1.00 0.00 C ATOM 134 O VAL A 10 9.376 14.286 -3.091 1.00 0.00 O ATOM 135 CB VAL A 10 11.166 16.765 -3.263 1.00 0.00 C ATOM 136 CG1 VAL A 10 11.592 17.929 -4.135 1.00 0.00 C ATOM 137 CG2 VAL A 10 9.751 16.997 -2.745 1.00 0.00 C ATOM 0 H VAL A 10 12.746 15.020 -5.472 1.00 0.00 H new ATOM 0 HA VAL A 10 11.951 14.763 -3.462 1.00 0.00 H new ATOM 0 HB VAL A 10 11.844 16.706 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.502 18.858 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.628 17.791 -4.445 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.953 17.976 -5.017 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.708 17.951 -2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 10 9.055 17.013 -3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.477 16.193 -2.061 1.00 0.00 H new ATOM 147 N GLU A 11 9.313 14.742 -5.286 1.00 0.00 N ATOM 148 CA GLU A 11 8.010 14.165 -5.472 1.00 0.00 C ATOM 149 C GLU A 11 7.898 13.685 -6.898 1.00 0.00 C ATOM 150 O GLU A 11 7.383 12.601 -7.152 1.00 0.00 O ATOM 151 CB GLU A 11 6.946 15.191 -5.182 1.00 0.00 C ATOM 152 CG GLU A 11 6.281 15.559 -6.447 1.00 0.00 C ATOM 153 CD GLU A 11 5.102 16.496 -6.279 1.00 0.00 C ATOM 154 OE1 GLU A 11 5.290 17.592 -5.712 1.00 0.00 O ATOM 155 OE2 GLU A 11 3.988 16.133 -6.715 1.00 0.00 O ATOM 0 H GLU A 11 9.729 15.127 -6.134 1.00 0.00 H new ATOM 0 HA GLU A 11 7.872 13.327 -4.789 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.218 14.791 -4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.389 16.073 -4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.012 16.027 -7.106 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.941 14.650 -6.943 1.00 0.00 H new ATOM 162 N LEU A 12 8.416 14.506 -7.817 1.00 0.00 N ATOM 163 CA LEU A 12 8.423 14.205 -9.225 1.00 0.00 C ATOM 164 C LEU A 12 7.217 13.380 -9.652 1.00 0.00 C ATOM 165 O LEU A 12 6.309 13.868 -10.322 1.00 0.00 O ATOM 166 CB LEU A 12 9.686 13.471 -9.591 1.00 0.00 C ATOM 167 CG LEU A 12 10.774 13.327 -8.549 1.00 0.00 C ATOM 168 CD1 LEU A 12 10.345 12.486 -7.354 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.914 12.675 -9.243 1.00 0.00 C ATOM 0 H LEU A 12 8.843 15.403 -7.587 1.00 0.00 H new ATOM 0 HA LEU A 12 8.375 15.158 -9.753 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.404 12.469 -9.914 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.121 13.973 -10.455 1.00 0.00 H new ATOM 0 HG LEU A 12 11.029 14.306 -8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.168 12.419 -6.642 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.485 12.951 -6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.075 11.485 -7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.738 12.541 -8.542 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.600 11.703 -9.624 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.241 13.302 -10.073 1.00 0.00 H new ATOM 181 N GLY A 13 7.231 12.121 -9.250 1.00 0.00 N ATOM 182 CA GLY A 13 6.155 11.216 -9.578 1.00 0.00 C ATOM 183 C GLY A 13 6.301 10.615 -10.963 1.00 0.00 C ATOM 184 O GLY A 13 6.285 9.394 -11.121 1.00 0.00 O ATOM 0 H GLY A 13 7.979 11.706 -8.695 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.121 10.415 -8.840 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.206 11.748 -9.515 1.00 0.00 H new ATOM 188 N GLY A 14 6.444 11.473 -11.969 1.00 0.00 N ATOM 189 CA GLY A 14 6.591 10.999 -13.333 1.00 0.00 C ATOM 190 C GLY A 14 5.369 11.287 -14.182 1.00 0.00 C ATOM 191 O GLY A 14 5.473 11.437 -15.400 1.00 0.00 O ATOM 0 H GLY A 14 6.461 12.487 -11.864 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.463 11.470 -13.786 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.778 9.925 -13.323 1.00 0.00 H new ATOM 195 N GLY A 15 4.209 11.363 -13.539 1.00 0.00 N ATOM 196 CA GLY A 15 2.978 11.635 -14.260 1.00 0.00 C ATOM 197 C GLY A 15 1.916 10.579 -14.013 1.00 0.00 C ATOM 198 O GLY A 15 0.782 10.907 -13.664 1.00 0.00 O ATOM 0 H GLY A 15 4.098 11.241 -12.532 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.593 12.610 -13.961 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.190 11.690 -15.328 1.00 0.00 H new ATOM 202 N PRO A 16 2.255 9.290 -14.191 1.00 0.00 N ATOM 203 CA PRO A 16 1.312 8.187 -13.983 1.00 0.00 C ATOM 204 C PRO A 16 0.901 8.054 -12.544 1.00 0.00 C ATOM 205 O PRO A 16 -0.278 8.068 -12.188 1.00 0.00 O ATOM 206 CB PRO A 16 2.089 6.941 -14.428 1.00 0.00 C ATOM 207 CG PRO A 16 3.278 7.451 -15.174 1.00 0.00 C ATOM 208 CD PRO A 16 3.579 8.807 -14.606 1.00 0.00 C ATOM 0 HA PRO A 16 0.387 8.343 -14.538 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.393 6.342 -13.570 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.474 6.302 -15.061 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.129 6.781 -15.054 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.070 7.514 -16.242 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.270 8.748 -13.765 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.035 9.464 -15.347 1.00 0.00 H new ATOM 216 N GLY A 17 1.908 7.946 -11.746 1.00 0.00 N ATOM 217 CA GLY A 17 1.745 7.826 -10.308 1.00 0.00 C ATOM 218 C GLY A 17 1.800 9.179 -9.632 1.00 0.00 C ATOM 219 O GLY A 17 2.085 9.281 -8.438 1.00 0.00 O ATOM 0 H GLY A 17 2.879 7.937 -12.058 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.792 7.346 -10.087 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.527 7.183 -9.904 1.00 0.00 H new ATOM 223 N ALA A 18 1.539 10.220 -10.414 1.00 0.00 N ATOM 224 CA ALA A 18 1.567 11.583 -9.937 1.00 0.00 C ATOM 225 C ALA A 18 0.359 11.930 -9.098 1.00 0.00 C ATOM 226 O ALA A 18 0.266 12.998 -8.493 1.00 0.00 O ATOM 227 CB ALA A 18 1.670 12.509 -11.119 1.00 0.00 C ATOM 0 H ALA A 18 1.301 10.133 -11.402 1.00 0.00 H new ATOM 0 HA ALA A 18 2.435 11.697 -9.288 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.692 13.542 -10.771 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.584 12.293 -11.672 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.809 12.364 -11.771 1.00 0.00 H new ATOM 233 N GLY A 19 -0.541 11.006 -9.087 1.00 0.00 N ATOM 234 CA GLY A 19 -1.777 11.142 -8.339 1.00 0.00 C ATOM 235 C GLY A 19 -1.748 10.387 -7.026 1.00 0.00 C ATOM 236 O GLY A 19 -1.433 10.958 -5.981 1.00 0.00 O ATOM 0 H GLY A 19 -0.454 10.125 -9.594 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.965 12.198 -8.143 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.606 10.778 -8.945 1.00 0.00 H new ATOM 240 N SER A 20 -2.073 9.100 -7.077 1.00 0.00 N ATOM 241 CA SER A 20 -2.082 8.265 -5.882 1.00 0.00 C ATOM 242 C SER A 20 -0.703 8.236 -5.231 1.00 0.00 C ATOM 243 O SER A 20 0.281 8.685 -5.820 1.00 0.00 O ATOM 244 CB SER A 20 -2.524 6.842 -6.230 1.00 0.00 C ATOM 245 OG SER A 20 -3.917 6.790 -6.486 1.00 0.00 O ATOM 0 H SER A 20 -2.334 8.612 -7.934 1.00 0.00 H new ATOM 0 HA SER A 20 -2.791 8.694 -5.174 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.977 6.491 -7.105 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.276 6.170 -5.409 1.00 0.00 H new ATOM 0 HG SER A 20 -4.175 5.871 -6.708 1.00 0.00 H new ATOM 251 N LEU A 21 -0.636 7.706 -4.014 1.00 0.00 N ATOM 252 CA LEU A 21 0.625 7.623 -3.287 1.00 0.00 C ATOM 253 C LEU A 21 1.275 6.266 -3.481 1.00 0.00 C ATOM 254 O LEU A 21 0.889 5.524 -4.381 1.00 0.00 O ATOM 255 CB LEU A 21 0.407 7.904 -1.799 1.00 0.00 C ATOM 256 CG LEU A 21 -0.620 8.994 -1.487 1.00 0.00 C ATOM 257 CD1 LEU A 21 -2.015 8.399 -1.385 1.00 0.00 C ATOM 258 CD2 LEU A 21 -0.252 9.721 -0.203 1.00 0.00 C ATOM 0 H LEU A 21 -1.439 7.328 -3.511 1.00 0.00 H new ATOM 0 HA LEU A 21 1.297 8.382 -3.689 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.092 6.980 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.361 8.188 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.615 9.716 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.732 9.189 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.279 7.925 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.036 7.655 -0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.993 10.493 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.228 9.011 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.730 10.181 -0.314 1.00 0.00 H new ATOM 270 N GLN A 22 2.271 5.966 -2.632 1.00 0.00 N ATOM 271 CA GLN A 22 3.019 4.705 -2.683 1.00 0.00 C ATOM 272 C GLN A 22 4.421 4.853 -3.314 1.00 0.00 C ATOM 273 O GLN A 22 5.269 3.987 -3.099 1.00 0.00 O ATOM 274 CB GLN A 22 2.255 3.623 -3.444 1.00 0.00 C ATOM 275 CG GLN A 22 2.469 3.709 -4.944 1.00 0.00 C ATOM 276 CD GLN A 22 3.484 2.700 -5.448 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.685 2.966 -5.462 1.00 0.00 O ATOM 278 NE2 GLN A 22 3.005 1.534 -5.866 1.00 0.00 N ATOM 0 H GLN A 22 2.579 6.594 -1.890 1.00 0.00 H new ATOM 0 HA GLN A 22 3.141 4.410 -1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.572 2.642 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.191 3.712 -3.226 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.519 3.548 -5.453 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.802 4.714 -5.203 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.001 1.355 -5.837 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.641 0.817 -6.216 1.00 0.00 H new ATOM 287 N PRO A 23 4.722 5.925 -4.096 1.00 0.00 N ATOM 288 CA PRO A 23 6.051 6.075 -4.693 1.00 0.00 C ATOM 289 C PRO A 23 7.057 6.469 -3.664 1.00 0.00 C ATOM 290 O PRO A 23 8.252 6.187 -3.739 1.00 0.00 O ATOM 291 CB PRO A 23 5.854 7.195 -5.691 1.00 0.00 C ATOM 292 CG PRO A 23 4.764 8.022 -5.142 1.00 0.00 C ATOM 293 CD PRO A 23 3.848 7.072 -4.447 1.00 0.00 C ATOM 0 HA PRO A 23 6.422 5.153 -5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.767 7.778 -5.812 1.00 0.00 H new ATOM 0 HB3 PRO A 23 5.593 6.804 -6.674 1.00 0.00 H new ATOM 0 HG2 PRO A 23 5.151 8.770 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.243 8.559 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 23 3.404 7.522 -3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.026 6.765 -5.093 1.00 0.00 H new ATOM 301 N LEU A 24 6.500 7.115 -2.709 1.00 0.00 N ATOM 302 CA LEU A 24 7.215 7.617 -1.555 1.00 0.00 C ATOM 303 C LEU A 24 7.258 6.557 -0.457 1.00 0.00 C ATOM 304 O LEU A 24 8.090 6.615 0.448 1.00 0.00 O ATOM 305 CB LEU A 24 6.549 8.888 -1.028 1.00 0.00 C ATOM 306 CG LEU A 24 5.017 8.867 -1.009 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.490 9.315 0.346 1.00 0.00 C ATOM 308 CD2 LEU A 24 4.456 9.748 -2.116 1.00 0.00 C ATOM 0 H LEU A 24 5.502 7.325 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 24 8.235 7.854 -1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.906 9.071 -0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.877 9.730 -1.638 1.00 0.00 H new ATOM 0 HG LEU A 24 4.688 7.843 -1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.400 9.293 0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.861 8.644 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.831 10.330 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.367 9.720 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.797 10.773 -1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.802 9.382 -3.083 1.00 0.00 H new ATOM 320 N ALA A 25 6.353 5.587 -0.555 1.00 0.00 N ATOM 321 CA ALA A 25 6.274 4.505 0.413 1.00 0.00 C ATOM 322 C ALA A 25 7.584 3.735 0.490 1.00 0.00 C ATOM 323 O ALA A 25 8.073 3.228 -0.519 1.00 0.00 O ATOM 324 CB ALA A 25 5.138 3.558 0.036 1.00 0.00 C ATOM 0 H ALA A 25 5.661 5.531 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 25 6.080 4.940 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.082 2.749 0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.195 4.105 0.029 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.324 3.143 -0.955 1.00 0.00 H new ATOM 330 N LEU A 26 8.136 3.617 1.695 1.00 0.00 N ATOM 331 CA LEU A 26 9.371 2.867 1.879 1.00 0.00 C ATOM 332 C LEU A 26 9.071 1.377 1.939 1.00 0.00 C ATOM 333 O LEU A 26 9.954 0.547 2.150 1.00 0.00 O ATOM 334 CB LEU A 26 10.107 3.320 3.143 1.00 0.00 C ATOM 335 CG LEU A 26 9.220 3.501 4.379 1.00 0.00 C ATOM 336 CD1 LEU A 26 9.884 2.897 5.607 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.916 4.975 4.605 1.00 0.00 C ATOM 0 H LEU A 26 7.752 4.026 2.547 1.00 0.00 H new ATOM 0 HA LEU A 26 10.022 3.062 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.883 2.590 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.610 4.264 2.934 1.00 0.00 H new ATOM 0 HG LEU A 26 8.279 2.978 4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.239 3.035 6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.050 1.832 5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.840 3.390 5.783 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.285 5.085 5.487 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.848 5.520 4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.397 5.377 3.735 1.00 0.00 H new ATOM 349 N GLU A 27 7.804 1.067 1.730 1.00 0.00 N ATOM 350 CA GLU A 27 7.310 -0.294 1.725 1.00 0.00 C ATOM 351 C GLU A 27 7.638 -0.979 0.404 1.00 0.00 C ATOM 352 O GLU A 27 8.794 -1.015 -0.020 1.00 0.00 O ATOM 353 CB GLU A 27 5.808 -0.288 2.015 1.00 0.00 C ATOM 354 CG GLU A 27 5.264 -1.637 2.461 1.00 0.00 C ATOM 355 CD GLU A 27 3.819 -1.845 2.053 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.532 -1.800 0.839 1.00 0.00 O ATOM 357 OE2 GLU A 27 2.974 -2.052 2.950 1.00 0.00 O ATOM 0 H GLU A 27 7.081 1.765 1.557 1.00 0.00 H new ATOM 0 HA GLU A 27 7.804 -0.869 2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.600 0.451 2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.275 0.030 1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.876 -2.431 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.347 -1.718 3.545 1.00 0.00 H new ATOM 364 N GLY A 28 6.624 -1.529 -0.229 1.00 0.00 N ATOM 365 CA GLY A 28 6.813 -2.222 -1.488 1.00 0.00 C ATOM 366 C GLY A 28 7.809 -3.351 -1.353 1.00 0.00 C ATOM 367 O GLY A 28 8.609 -3.603 -2.255 1.00 0.00 O ATOM 0 H GLY A 28 5.661 -1.511 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.858 -2.617 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.160 -1.518 -2.244 1.00 0.00 H new ATOM 371 N SER A 29 7.771 -4.018 -0.204 1.00 0.00 N ATOM 372 CA SER A 29 8.686 -5.114 0.081 1.00 0.00 C ATOM 373 C SER A 29 10.101 -4.584 0.278 1.00 0.00 C ATOM 374 O SER A 29 11.071 -5.333 0.187 1.00 0.00 O ATOM 375 CB SER A 29 8.660 -6.151 -1.044 1.00 0.00 C ATOM 376 OG SER A 29 9.136 -7.407 -0.592 1.00 0.00 O ATOM 0 H SER A 29 7.112 -3.816 0.548 1.00 0.00 H new ATOM 0 HA SER A 29 8.361 -5.599 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.643 -6.258 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.273 -5.805 -1.876 1.00 0.00 H new ATOM 0 HG SER A 29 9.985 -7.284 -0.118 1.00 0.00 H new ATOM 382 N LEU A 30 10.197 -3.271 0.505 1.00 0.00 N ATOM 383 CA LEU A 30 11.473 -2.579 0.676 1.00 0.00 C ATOM 384 C LEU A 30 11.971 -2.216 -0.690 1.00 0.00 C ATOM 385 O LEU A 30 13.144 -2.356 -1.036 1.00 0.00 O ATOM 386 CB LEU A 30 12.493 -3.414 1.453 1.00 0.00 C ATOM 387 CG LEU A 30 12.172 -3.543 2.939 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.082 -2.163 3.570 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.864 -4.294 3.128 1.00 0.00 C ATOM 0 H LEU A 30 9.386 -2.657 0.575 1.00 0.00 H new ATOM 0 HA LEU A 30 11.328 -1.682 1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.545 -4.410 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.479 -2.964 1.341 1.00 0.00 H new ATOM 0 HG LEU A 30 12.969 -4.103 3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.853 -2.262 4.631 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.034 -1.646 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.295 -1.590 3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.645 -4.380 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.058 -3.751 2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.950 -5.290 2.693 1.00 0.00 H new ATOM 401 N GLN A 31 11.004 -1.753 -1.453 1.00 0.00 N ATOM 402 CA GLN A 31 11.189 -1.341 -2.818 1.00 0.00 C ATOM 403 C GLN A 31 11.917 -2.409 -3.631 1.00 0.00 C ATOM 404 O GLN A 31 12.287 -2.122 -4.788 1.00 0.00 O ATOM 405 CB GLN A 31 11.937 -0.009 -2.890 1.00 0.00 C ATOM 406 CG GLN A 31 11.021 1.199 -2.982 1.00 0.00 C ATOM 407 CD GLN A 31 11.426 2.313 -2.038 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.527 3.474 -2.435 1.00 0.00 O ATOM 409 NE2 GLN A 31 11.662 1.965 -0.778 1.00 0.00 N ATOM 410 OXT GLN A 31 12.109 -3.524 -3.103 1.00 0.00 O ATOM 0 H GLN A 31 10.043 -1.652 -1.127 1.00 0.00 H new ATOM 0 HA GLN A 31 10.200 -1.205 -3.255 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.569 0.091 -2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.598 -0.020 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.025 1.576 -4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.999 0.893 -2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.566 0.991 -0.492 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.939 2.672 -0.097 1.00 0.00 H new TER 419 GLN A 31