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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -12.2! C(o=-16!,f=-12!) USER MOD Single : A 9 GLN : amide:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.315 F(o=-1.3,f=-0.32) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.194 F(o=-0.72,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.762 6.671 -6.268 1.00 0.00 N ATOM 2 CA GLU A 1 -12.484 7.341 -5.909 1.00 0.00 C ATOM 3 C GLU A 1 -11.894 8.081 -7.104 1.00 0.00 C ATOM 4 O GLU A 1 -10.929 7.624 -7.715 1.00 0.00 O ATOM 5 CB GLU A 1 -11.503 6.280 -5.407 1.00 0.00 C ATOM 6 CG GLU A 1 -10.330 6.855 -4.631 1.00 0.00 C ATOM 7 CD GLU A 1 -9.416 5.781 -4.073 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.867 4.622 -3.954 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.251 6.098 -3.755 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.140 6.176 -5.435 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.449 7.383 -6.589 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.592 5.985 -7.031 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.673 8.078 -5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.038 5.575 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.123 5.716 -6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.755 7.513 -5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.707 7.468 -3.812 1.00 0.00 H new ATOM 18 N ALA A 2 -12.484 9.227 -7.434 1.00 0.00 N ATOM 19 CA ALA A 2 -12.025 10.032 -8.555 1.00 0.00 C ATOM 20 C ALA A 2 -10.748 10.779 -8.243 1.00 0.00 C ATOM 21 O ALA A 2 -10.146 11.425 -9.100 1.00 0.00 O ATOM 22 CB ALA A 2 -13.099 11.005 -8.932 1.00 0.00 C ATOM 0 H ALA A 2 -13.284 9.618 -6.937 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.810 9.357 -9.384 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.761 11.612 -9.772 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.000 10.461 -9.216 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.319 11.652 -8.082 1.00 0.00 H new ATOM 28 N GLU A 3 -10.358 10.681 -7.014 1.00 0.00 N ATOM 29 CA GLU A 3 -9.156 11.327 -6.525 1.00 0.00 C ATOM 30 C GLU A 3 -7.921 10.569 -6.889 1.00 0.00 C ATOM 31 O GLU A 3 -6.795 11.041 -6.747 1.00 0.00 O ATOM 32 CB GLU A 3 -9.209 11.417 -5.045 1.00 0.00 C ATOM 33 CG GLU A 3 -10.292 12.339 -4.506 1.00 0.00 C ATOM 34 CD GLU A 3 -11.393 11.586 -3.786 1.00 0.00 C ATOM 35 OE1 GLU A 3 -11.235 11.314 -2.577 1.00 0.00 O ATOM 36 OE2 GLU A 3 -12.415 11.270 -4.431 1.00 0.00 O ATOM 0 H GLU A 3 -10.861 10.148 -6.304 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.114 12.314 -6.986 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.365 10.418 -4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.242 11.762 -4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.843 13.060 -3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.724 12.907 -5.330 1.00 0.00 H new ATOM 43 N ASP A 4 -8.163 9.413 -7.379 1.00 0.00 N ATOM 44 CA ASP A 4 -7.113 8.533 -7.833 1.00 0.00 C ATOM 45 C ASP A 4 -7.247 8.460 -9.312 1.00 0.00 C ATOM 46 O ASP A 4 -6.527 7.757 -10.022 1.00 0.00 O ATOM 47 CB ASP A 4 -7.272 7.157 -7.220 1.00 0.00 C ATOM 48 CG ASP A 4 -6.715 7.074 -5.812 1.00 0.00 C ATOM 49 OD1 ASP A 4 -7.075 7.932 -4.980 1.00 0.00 O ATOM 50 OD2 ASP A 4 -5.918 6.151 -5.544 1.00 0.00 O ATOM 0 H ASP A 4 -9.102 9.030 -7.485 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.131 8.903 -7.540 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.329 6.891 -7.204 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.768 6.423 -7.849 1.00 0.00 H new ATOM 55 N LEU A 5 -8.229 9.204 -9.733 1.00 0.00 N ATOM 56 CA LEU A 5 -8.592 9.293 -11.116 1.00 0.00 C ATOM 57 C LEU A 5 -7.897 10.445 -11.825 1.00 0.00 C ATOM 58 O LEU A 5 -7.679 10.400 -13.035 1.00 0.00 O ATOM 59 CB LEU A 5 -10.077 9.368 -11.252 1.00 0.00 C ATOM 60 CG LEU A 5 -10.739 8.028 -10.981 1.00 0.00 C ATOM 61 CD1 LEU A 5 -12.141 8.085 -11.454 1.00 0.00 C ATOM 62 CD2 LEU A 5 -10.002 6.885 -11.671 1.00 0.00 C ATOM 0 H LEU A 5 -8.808 9.774 -9.116 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.246 8.386 -11.612 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.468 10.113 -10.559 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.333 9.703 -12.257 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.708 7.835 -9.909 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.628 7.128 -11.265 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.673 8.874 -10.922 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.156 8.295 -12.524 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.506 5.943 -11.453 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.997 7.053 -12.748 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.976 6.841 -11.306 1.00 0.00 H new ATOM 74 N GLN A 6 -7.541 11.479 -11.062 1.00 0.00 N ATOM 75 CA GLN A 6 -6.859 12.637 -11.628 1.00 0.00 C ATOM 76 C GLN A 6 -5.354 12.454 -11.638 1.00 0.00 C ATOM 77 O GLN A 6 -4.588 13.410 -11.551 1.00 0.00 O ATOM 78 CB GLN A 6 -7.259 13.889 -10.894 1.00 0.00 C ATOM 79 CG GLN A 6 -6.439 14.160 -9.674 1.00 0.00 C ATOM 80 CD GLN A 6 -6.572 13.081 -8.618 1.00 0.00 C ATOM 81 OE1 GLN A 6 -5.859 11.974 -8.811 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 -7.298 13.245 -7.639 1.00 0.00 N flip ATOM 0 H GLN A 6 -7.713 11.536 -10.058 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.169 12.737 -12.668 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.177 14.739 -11.572 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.307 13.811 -10.606 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.391 14.253 -9.961 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.739 15.117 -9.247 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.826 14.112 -7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.373 12.514 -6.931 1.00 0.00 H new ATOM 91 N VAL A 7 -4.956 11.205 -11.759 1.00 0.00 N ATOM 92 CA VAL A 7 -3.583 10.816 -11.786 1.00 0.00 C ATOM 93 C VAL A 7 -3.454 9.486 -12.506 1.00 0.00 C ATOM 94 O VAL A 7 -2.527 8.715 -12.258 1.00 0.00 O ATOM 95 CB VAL A 7 -3.037 10.670 -10.357 1.00 0.00 C ATOM 96 CG1 VAL A 7 -2.887 12.028 -9.692 1.00 0.00 C ATOM 97 CG2 VAL A 7 -3.969 9.782 -9.549 1.00 0.00 C ATOM 0 H VAL A 7 -5.603 10.421 -11.843 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.010 11.583 -12.307 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.049 10.211 -10.402 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.499 11.898 -8.682 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.196 12.642 -10.270 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.858 12.520 -9.647 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.583 9.677 -8.535 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.961 10.232 -9.515 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.032 8.799 -10.017 1.00 0.00 H new ATOM 107 N GLY A 8 -4.408 9.223 -13.394 1.00 0.00 N ATOM 108 CA GLY A 8 -4.405 7.978 -14.134 1.00 0.00 C ATOM 109 C GLY A 8 -3.965 8.159 -15.573 1.00 0.00 C ATOM 110 O GLY A 8 -3.072 7.461 -16.051 1.00 0.00 O ATOM 0 H GLY A 8 -5.182 9.851 -13.613 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.741 7.268 -13.641 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.405 7.545 -14.115 1.00 0.00 H new ATOM 114 N GLN A 9 -4.595 9.104 -16.261 1.00 0.00 N ATOM 115 CA GLN A 9 -4.267 9.387 -17.654 1.00 0.00 C ATOM 116 C GLN A 9 -4.973 10.650 -18.154 1.00 0.00 C ATOM 117 O GLN A 9 -4.987 10.925 -19.354 1.00 0.00 O ATOM 118 CB GLN A 9 -4.645 8.196 -18.538 1.00 0.00 C ATOM 119 CG GLN A 9 -6.085 7.742 -18.365 1.00 0.00 C ATOM 120 CD GLN A 9 -6.232 6.235 -18.420 1.00 0.00 C ATOM 121 OE1 GLN A 9 -6.852 5.627 -17.546 1.00 0.00 O ATOM 122 NE2 GLN A 9 -5.659 5.621 -19.449 1.00 0.00 N ATOM 0 H GLN A 9 -5.337 9.688 -15.876 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.192 9.557 -17.712 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.480 8.462 -19.582 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.980 7.362 -18.313 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.464 8.106 -17.410 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.700 8.192 -19.144 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.155 6.164 -20.150 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.723 4.607 -19.538 1.00 0.00 H new ATOM 131 N VAL A 10 -5.553 11.417 -17.233 1.00 0.00 N ATOM 132 CA VAL A 10 -6.250 12.646 -17.592 1.00 0.00 C ATOM 133 C VAL A 10 -5.277 13.819 -17.682 1.00 0.00 C ATOM 134 O VAL A 10 -5.382 14.657 -18.579 1.00 0.00 O ATOM 135 CB VAL A 10 -7.388 12.985 -16.590 1.00 0.00 C ATOM 136 CG1 VAL A 10 -7.037 12.539 -15.177 1.00 0.00 C ATOM 137 CG2 VAL A 10 -7.712 14.472 -16.611 1.00 0.00 C ATOM 0 H VAL A 10 -5.553 11.208 -16.235 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.700 12.477 -18.570 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.274 12.435 -16.908 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -7.855 12.792 -14.502 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.876 11.461 -15.165 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.128 13.045 -14.851 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.512 14.680 -15.900 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.824 15.042 -16.336 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.032 14.761 -17.612 1.00 0.00 H new ATOM 147 N GLU A 11 -4.339 13.881 -16.744 1.00 0.00 N ATOM 148 CA GLU A 11 -3.364 14.939 -16.701 1.00 0.00 C ATOM 149 C GLU A 11 -2.217 14.497 -15.817 1.00 0.00 C ATOM 150 O GLU A 11 -1.056 14.742 -16.132 1.00 0.00 O ATOM 151 CB GLU A 11 -3.989 16.194 -16.151 1.00 0.00 C ATOM 152 CG GLU A 11 -3.504 16.403 -14.771 1.00 0.00 C ATOM 153 CD GLU A 11 -4.019 17.672 -14.119 1.00 0.00 C ATOM 154 OE1 GLU A 11 -5.175 17.668 -13.645 1.00 0.00 O ATOM 155 OE2 GLU A 11 -3.267 18.668 -14.084 1.00 0.00 O ATOM 0 H GLU A 11 -4.242 13.194 -15.996 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.998 15.151 -17.706 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.730 17.049 -16.775 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.076 16.110 -16.160 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.798 15.549 -14.161 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.414 16.428 -14.780 1.00 0.00 H new ATOM 162 N LEU A 12 -2.576 13.827 -14.711 1.00 0.00 N ATOM 163 CA LEU A 12 -1.629 13.313 -13.752 1.00 0.00 C ATOM 164 C LEU A 12 -0.390 14.187 -13.628 1.00 0.00 C ATOM 165 O LEU A 12 -0.186 14.876 -12.629 1.00 0.00 O ATOM 166 CB LEU A 12 -1.221 11.909 -14.113 1.00 0.00 C ATOM 167 CG LEU A 12 -1.986 11.194 -15.204 1.00 0.00 C ATOM 168 CD1 LEU A 12 -1.832 11.860 -16.565 1.00 0.00 C ATOM 169 CD2 LEU A 12 -1.423 9.822 -15.252 1.00 0.00 C ATOM 0 H LEU A 12 -3.548 13.633 -14.469 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.133 13.315 -12.785 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.171 11.934 -14.406 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.286 11.302 -13.210 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.053 11.210 -14.983 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.402 11.304 -17.309 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.204 12.883 -16.513 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.779 11.870 -16.848 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.933 9.246 -16.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.359 9.873 -15.481 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.563 9.337 -14.286 1.00 0.00 H new ATOM 181 N GLY A 13 0.429 14.142 -14.664 1.00 0.00 N ATOM 182 CA GLY A 13 1.650 14.920 -14.694 1.00 0.00 C ATOM 183 C GLY A 13 2.549 14.644 -13.504 1.00 0.00 C ATOM 184 O GLY A 13 2.933 15.565 -12.781 1.00 0.00 O ATOM 0 H GLY A 13 0.268 13.573 -15.495 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.193 14.701 -15.613 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.400 15.981 -14.717 1.00 0.00 H new ATOM 188 N GLY A 14 2.888 13.375 -13.300 1.00 0.00 N ATOM 189 CA GLY A 14 3.745 13.005 -12.188 1.00 0.00 C ATOM 190 C GLY A 14 3.706 11.519 -11.893 1.00 0.00 C ATOM 191 O GLY A 14 3.140 10.745 -12.662 1.00 0.00 O ATOM 0 H GLY A 14 2.585 12.596 -13.885 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.770 13.301 -12.410 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.439 13.557 -11.299 1.00 0.00 H new ATOM 195 N GLY A 15 4.322 11.122 -10.782 1.00 0.00 N ATOM 196 CA GLY A 15 4.358 9.729 -10.403 1.00 0.00 C ATOM 197 C GLY A 15 3.660 9.414 -9.080 1.00 0.00 C ATOM 198 O GLY A 15 4.076 8.482 -8.393 1.00 0.00 O ATOM 0 H GLY A 15 4.799 11.751 -10.136 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.895 9.138 -11.193 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.398 9.411 -10.335 1.00 0.00 H new ATOM 202 N PRO A 16 2.578 10.131 -8.682 1.00 0.00 N ATOM 203 CA PRO A 16 1.881 9.822 -7.442 1.00 0.00 C ATOM 204 C PRO A 16 0.937 8.661 -7.641 1.00 0.00 C ATOM 205 O PRO A 16 1.251 7.511 -7.335 1.00 0.00 O ATOM 206 CB PRO A 16 1.152 11.126 -7.095 1.00 0.00 C ATOM 207 CG PRO A 16 0.996 11.869 -8.387 1.00 0.00 C ATOM 208 CD PRO A 16 1.930 11.247 -9.403 1.00 0.00 C ATOM 0 HA PRO A 16 2.544 9.509 -6.635 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.181 10.922 -6.643 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.723 11.712 -6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.036 11.815 -8.735 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.231 12.924 -8.250 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.384 10.890 -10.277 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.665 11.969 -9.759 1.00 0.00 H new ATOM 216 N GLY A 17 -0.174 8.975 -8.228 1.00 0.00 N ATOM 217 CA GLY A 17 -1.158 7.977 -8.580 1.00 0.00 C ATOM 218 C GLY A 17 -0.911 7.522 -10.005 1.00 0.00 C ATOM 219 O GLY A 17 -1.723 6.820 -10.607 1.00 0.00 O ATOM 0 H GLY A 17 -0.433 9.928 -8.481 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.095 7.129 -7.898 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.163 8.389 -8.485 1.00 0.00 H new ATOM 223 N ALA A 18 0.237 7.960 -10.535 1.00 0.00 N ATOM 224 CA ALA A 18 0.668 7.664 -11.883 1.00 0.00 C ATOM 225 C ALA A 18 0.851 6.182 -12.131 1.00 0.00 C ATOM 226 O ALA A 18 1.004 5.725 -13.262 1.00 0.00 O ATOM 227 CB ALA A 18 1.957 8.411 -12.158 1.00 0.00 C ATOM 0 H ALA A 18 0.897 8.541 -10.018 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.116 7.991 -12.566 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.293 8.196 -13.172 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.786 9.482 -12.052 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.720 8.093 -11.448 1.00 0.00 H new ATOM 233 N GLY A 19 0.825 5.467 -11.055 1.00 0.00 N ATOM 234 CA GLY A 19 0.977 4.032 -11.085 1.00 0.00 C ATOM 235 C GLY A 19 1.755 3.501 -9.898 1.00 0.00 C ATOM 236 O GLY A 19 2.975 3.359 -9.959 1.00 0.00 O ATOM 0 H GLY A 19 0.698 5.855 -10.120 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.009 3.567 -11.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.485 3.744 -12.005 1.00 0.00 H new ATOM 240 N SER A 20 1.042 3.204 -8.816 1.00 0.00 N ATOM 241 CA SER A 20 1.666 2.679 -7.604 1.00 0.00 C ATOM 242 C SER A 20 2.623 3.698 -6.994 1.00 0.00 C ATOM 243 O SER A 20 3.071 4.628 -7.665 1.00 0.00 O ATOM 244 CB SER A 20 2.413 1.380 -7.910 1.00 0.00 C ATOM 245 OG SER A 20 1.586 0.251 -7.683 1.00 0.00 O ATOM 0 H SER A 20 0.030 3.318 -8.753 1.00 0.00 H new ATOM 0 HA SER A 20 0.876 2.475 -6.881 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.750 1.386 -8.947 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.304 1.313 -7.286 1.00 0.00 H new ATOM 0 HG SER A 20 2.086 -0.567 -7.887 1.00 0.00 H new ATOM 251 N LEU A 21 2.934 3.512 -5.715 1.00 0.00 N ATOM 252 CA LEU A 21 3.841 4.409 -5.005 1.00 0.00 C ATOM 253 C LEU A 21 5.080 3.658 -4.526 1.00 0.00 C ATOM 254 O LEU A 21 5.016 2.465 -4.224 1.00 0.00 O ATOM 255 CB LEU A 21 3.130 5.067 -3.814 1.00 0.00 C ATOM 256 CG LEU A 21 1.832 4.387 -3.366 1.00 0.00 C ATOM 257 CD1 LEU A 21 2.120 3.009 -2.792 1.00 0.00 C ATOM 258 CD2 LEU A 21 1.106 5.251 -2.345 1.00 0.00 C ATOM 0 H LEU A 21 2.571 2.746 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 21 4.154 5.189 -5.699 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.818 5.090 -2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.907 6.102 -4.072 1.00 0.00 H new ATOM 0 HG LEU A 21 1.188 4.266 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.186 2.542 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.598 2.391 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.783 3.104 -1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.186 4.754 -2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.746 5.402 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.865 6.216 -2.791 1.00 0.00 H new ATOM 270 N GLN A 22 6.205 4.361 -4.461 1.00 0.00 N ATOM 271 CA GLN A 22 7.461 3.755 -4.022 1.00 0.00 C ATOM 272 C GLN A 22 8.164 4.621 -2.974 1.00 0.00 C ATOM 273 O GLN A 22 8.219 4.242 -1.803 1.00 0.00 O ATOM 274 CB GLN A 22 8.383 3.471 -5.216 1.00 0.00 C ATOM 275 CG GLN A 22 7.794 3.877 -6.562 1.00 0.00 C ATOM 276 CD GLN A 22 6.907 2.802 -7.155 1.00 0.00 C ATOM 277 OE1 GLN A 22 5.646 3.142 -7.399 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 7.348 1.678 -7.394 1.00 0.00 N flip ATOM 0 H GLN A 22 6.275 5.349 -4.706 1.00 0.00 H new ATOM 0 HA GLN A 22 7.220 2.802 -3.551 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.325 3.999 -5.069 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.615 2.406 -5.238 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.217 4.794 -6.441 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.604 4.100 -7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.323 1.459 -7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.738 0.966 -7.795 1.00 0.00 H new ATOM 287 N PRO A 23 8.688 5.809 -3.344 1.00 0.00 N ATOM 288 CA PRO A 23 9.341 6.692 -2.381 1.00 0.00 C ATOM 289 C PRO A 23 8.383 7.091 -1.309 1.00 0.00 C ATOM 290 O PRO A 23 8.688 7.175 -0.119 1.00 0.00 O ATOM 291 CB PRO A 23 9.708 7.922 -3.204 1.00 0.00 C ATOM 292 CG PRO A 23 9.686 7.484 -4.612 1.00 0.00 C ATOM 293 CD PRO A 23 8.663 6.407 -4.689 1.00 0.00 C ATOM 0 HA PRO A 23 10.196 6.219 -1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.998 8.732 -3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.693 8.299 -2.927 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.432 8.312 -5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.664 7.116 -4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.678 6.806 -4.932 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.909 5.675 -5.458 1.00 0.00 H new ATOM 301 N LEU A 24 7.222 7.327 -1.805 1.00 0.00 N ATOM 302 CA LEU A 24 6.077 7.737 -1.009 1.00 0.00 C ATOM 303 C LEU A 24 5.205 6.537 -0.659 1.00 0.00 C ATOM 304 O LEU A 24 3.988 6.660 -0.513 1.00 0.00 O ATOM 305 CB LEU A 24 5.245 8.803 -1.742 1.00 0.00 C ATOM 306 CG LEU A 24 5.530 8.954 -3.239 1.00 0.00 C ATOM 307 CD1 LEU A 24 5.014 7.747 -4.006 1.00 0.00 C ATOM 308 CD2 LEU A 24 4.905 10.234 -3.772 1.00 0.00 C ATOM 0 H LEU A 24 7.016 7.244 -2.801 1.00 0.00 H new ATOM 0 HA LEU A 24 6.455 8.175 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.189 8.565 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.415 9.765 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 24 6.609 9.013 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.226 7.873 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.508 6.846 -3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.938 7.655 -3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.117 10.326 -4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.826 10.204 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.323 11.091 -3.243 1.00 0.00 H new ATOM 320 N ALA A 25 5.834 5.376 -0.530 1.00 0.00 N ATOM 321 CA ALA A 25 5.118 4.151 -0.205 1.00 0.00 C ATOM 322 C ALA A 25 5.551 3.590 1.144 1.00 0.00 C ATOM 323 O ALA A 25 4.803 2.851 1.782 1.00 0.00 O ATOM 324 CB ALA A 25 5.336 3.113 -1.299 1.00 0.00 C ATOM 0 H ALA A 25 6.840 5.258 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 25 4.057 4.391 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.797 2.200 -1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.968 3.502 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.400 2.893 -1.385 1.00 0.00 H new ATOM 330 N LEU A 26 6.770 3.924 1.570 1.00 0.00 N ATOM 331 CA LEU A 26 7.292 3.423 2.838 1.00 0.00 C ATOM 332 C LEU A 26 7.083 1.915 2.913 1.00 0.00 C ATOM 333 O LEU A 26 6.849 1.353 3.983 1.00 0.00 O ATOM 334 CB LEU A 26 6.598 4.112 4.015 1.00 0.00 C ATOM 335 CG LEU A 26 7.498 4.394 5.223 1.00 0.00 C ATOM 336 CD1 LEU A 26 7.572 5.887 5.501 1.00 0.00 C ATOM 337 CD2 LEU A 26 6.998 3.646 6.449 1.00 0.00 C ATOM 0 H LEU A 26 7.408 4.534 1.059 1.00 0.00 H new ATOM 0 HA LEU A 26 8.358 3.643 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.176 5.055 3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.764 3.490 4.340 1.00 0.00 H new ATOM 0 HG LEU A 26 8.502 4.040 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.216 6.065 6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.981 6.399 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.572 6.268 5.710 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.650 3.859 7.296 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.983 3.967 6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.002 2.575 6.248 1.00 0.00 H new ATOM 349 N GLU A 27 7.149 1.279 1.748 1.00 0.00 N ATOM 350 CA GLU A 27 6.947 -0.153 1.633 1.00 0.00 C ATOM 351 C GLU A 27 7.411 -0.648 0.266 1.00 0.00 C ATOM 352 O GLU A 27 8.497 -0.298 -0.195 1.00 0.00 O ATOM 353 CB GLU A 27 5.478 -0.481 1.892 1.00 0.00 C ATOM 354 CG GLU A 27 5.243 -1.905 2.374 1.00 0.00 C ATOM 355 CD GLU A 27 4.999 -1.981 3.868 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.916 -1.626 4.638 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.891 -2.397 4.269 1.00 0.00 O ATOM 0 H GLU A 27 7.344 1.744 0.861 1.00 0.00 H new ATOM 0 HA GLU A 27 7.547 -0.671 2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.086 0.214 2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.912 -0.320 0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.386 -2.326 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.107 -2.518 2.119 1.00 0.00 H new ATOM 364 N GLY A 28 6.599 -1.472 -0.366 1.00 0.00 N ATOM 365 CA GLY A 28 6.950 -2.018 -1.662 1.00 0.00 C ATOM 366 C GLY A 28 7.938 -3.158 -1.530 1.00 0.00 C ATOM 367 O GLY A 28 8.741 -3.407 -2.429 1.00 0.00 O ATOM 0 H GLY A 28 5.695 -1.777 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.050 -2.370 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.378 -1.233 -2.286 1.00 0.00 H new ATOM 371 N SER A 29 7.881 -3.841 -0.390 1.00 0.00 N ATOM 372 CA SER A 29 8.776 -4.959 -0.105 1.00 0.00 C ATOM 373 C SER A 29 10.165 -4.459 0.274 1.00 0.00 C ATOM 374 O SER A 29 11.123 -5.229 0.305 1.00 0.00 O ATOM 375 CB SER A 29 8.863 -5.908 -1.303 1.00 0.00 C ATOM 376 OG SER A 29 8.877 -7.261 -0.881 1.00 0.00 O ATOM 0 H SER A 29 7.218 -3.637 0.358 1.00 0.00 H new ATOM 0 HA SER A 29 8.364 -5.509 0.741 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.015 -5.739 -1.967 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.765 -5.693 -1.877 1.00 0.00 H new ATOM 0 HG SER A 29 8.931 -7.847 -1.664 1.00 0.00 H new ATOM 382 N LEU A 30 10.260 -3.154 0.524 1.00 0.00 N ATOM 383 CA LEU A 30 11.518 -2.497 0.865 1.00 0.00 C ATOM 384 C LEU A 30 12.219 -2.183 -0.420 1.00 0.00 C ATOM 385 O LEU A 30 13.426 -2.363 -0.589 1.00 0.00 O ATOM 386 CB LEU A 30 12.382 -3.344 1.801 1.00 0.00 C ATOM 387 CG LEU A 30 11.831 -3.439 3.219 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.680 -2.047 3.810 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.490 -4.156 3.215 1.00 0.00 C ATOM 0 H LEU A 30 9.461 -2.520 0.495 1.00 0.00 H new ATOM 0 HA LEU A 30 11.320 -1.580 1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.474 -4.348 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.386 -2.921 1.838 1.00 0.00 H new ATOM 0 HG LEU A 30 12.529 -4.010 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.286 -2.123 4.823 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.652 -1.555 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.994 -1.464 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.107 -4.217 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.784 -3.604 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.616 -5.162 2.814 1.00 0.00 H new ATOM 401 N GLN A 31 11.387 -1.716 -1.326 1.00 0.00 N ATOM 402 CA GLN A 31 11.777 -1.346 -2.658 1.00 0.00 C ATOM 403 C GLN A 31 12.566 -2.462 -3.338 1.00 0.00 C ATOM 404 O GLN A 31 11.955 -3.231 -4.111 1.00 0.00 O ATOM 405 CB GLN A 31 12.584 -0.046 -2.649 1.00 0.00 C ATOM 406 CG GLN A 31 11.950 1.059 -1.821 1.00 0.00 C ATOM 407 CD GLN A 31 10.949 1.877 -2.612 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.806 1.276 -2.922 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 11.199 3.038 -2.939 1.00 0.00 N flip ATOM 410 OXT GLN A 31 13.787 -2.557 -3.094 1.00 0.00 O ATOM 0 H GLN A 31 10.392 -1.582 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 31 10.866 -1.182 -3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.582 -0.251 -2.262 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.705 0.304 -3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.453 0.620 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.731 1.717 -1.440 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.090 3.460 -2.679 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.515 3.577 -3.469 1.00 0.00 H new TER 419 GLN A 31