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 Set 1.1: A 22 GLN : amide:sc= -4.56 K(o=-6.6,f=-19!) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.07 K(o=-6.6,f=-11!) USER MOD Single : A 1 GLU N :NH3+ -151:sc= -0.0457 (180deg=-0.558) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.305 F(o=-1.6!,f=-0.3) USER MOD Single : A 9 GLN : amide:sc= -5.24! C(o=-5.2!,f=-12!) USER MOD Single : A 20 SER OG : rot -40:sc= 1.06 USER MOD Single : A 29 SER OG : rot -73:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.999 2.388 -22.803 1.00 0.00 N ATOM 2 CA GLU A 1 -2.690 1.699 -21.522 1.00 0.00 C ATOM 3 C GLU A 1 -1.239 1.228 -21.485 1.00 0.00 C ATOM 4 O GLU A 1 -0.957 0.038 -21.613 1.00 0.00 O ATOM 5 CB GLU A 1 -3.636 0.507 -21.369 1.00 0.00 C ATOM 6 CG GLU A 1 -5.102 0.900 -21.292 1.00 0.00 C ATOM 7 CD GLU A 1 -5.979 0.067 -22.207 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.658 -1.123 -22.415 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.987 0.602 -22.714 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.747 3.094 -22.646 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.144 2.862 -23.157 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.323 1.690 -23.503 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.829 2.398 -20.697 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.494 -0.170 -22.212 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.369 -0.045 -20.468 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.450 0.792 -20.265 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.206 1.953 -21.555 1.00 0.00 H new ATOM 18 N ALA A 2 -0.322 2.175 -21.312 1.00 0.00 N ATOM 19 CA ALA A 2 1.100 1.868 -21.260 1.00 0.00 C ATOM 20 C ALA A 2 1.505 1.264 -19.936 1.00 0.00 C ATOM 21 O ALA A 2 2.633 0.834 -19.742 1.00 0.00 O ATOM 22 CB ALA A 2 1.883 3.123 -21.510 1.00 0.00 C ATOM 0 H ALA A 2 -0.542 3.165 -21.205 1.00 0.00 H new ATOM 0 HA ALA A 2 1.314 1.128 -22.031 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.949 2.900 -21.472 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.630 3.520 -22.493 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.640 3.862 -20.746 1.00 0.00 H new ATOM 28 N GLU A 3 0.565 1.243 -19.043 1.00 0.00 N ATOM 29 CA GLU A 3 0.763 0.689 -17.713 1.00 0.00 C ATOM 30 C GLU A 3 0.598 -0.798 -17.699 1.00 0.00 C ATOM 31 O GLU A 3 0.836 -1.480 -16.705 1.00 0.00 O ATOM 32 CB GLU A 3 -0.242 1.266 -16.793 1.00 0.00 C ATOM 33 CG GLU A 3 0.150 1.233 -15.325 1.00 0.00 C ATOM 34 CD GLU A 3 -0.708 2.147 -14.473 1.00 0.00 C ATOM 35 OE1 GLU A 3 -0.350 3.336 -14.331 1.00 0.00 O ATOM 36 OE2 GLU A 3 -1.738 1.676 -13.948 1.00 0.00 O ATOM 0 H GLU A 3 -0.373 1.609 -19.204 1.00 0.00 H new ATOM 0 HA GLU A 3 1.779 0.934 -17.402 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.428 2.300 -17.082 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.181 0.726 -16.917 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.067 0.212 -14.953 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.196 1.525 -15.225 1.00 0.00 H new ATOM 43 N ASP A 4 0.229 -1.261 -18.835 1.00 0.00 N ATOM 44 CA ASP A 4 0.042 -2.663 -19.093 1.00 0.00 C ATOM 45 C ASP A 4 1.300 -3.136 -19.715 1.00 0.00 C ATOM 46 O ASP A 4 1.449 -4.278 -20.150 1.00 0.00 O ATOM 47 CB ASP A 4 -1.115 -2.869 -20.043 1.00 0.00 C ATOM 48 CG ASP A 4 -2.464 -2.785 -19.355 1.00 0.00 C ATOM 49 OD1 ASP A 4 -2.704 -1.791 -18.638 1.00 0.00 O ATOM 50 OD2 ASP A 4 -3.280 -3.713 -19.535 1.00 0.00 O ATOM 0 H ASP A 4 0.040 -0.668 -19.643 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.183 -3.210 -18.178 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.068 -2.119 -20.833 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.017 -3.843 -20.522 1.00 0.00 H new ATOM 55 N LEU A 5 2.195 -2.189 -19.761 1.00 0.00 N ATOM 56 CA LEU A 5 3.479 -2.399 -20.339 1.00 0.00 C ATOM 57 C LEU A 5 4.410 -3.047 -19.350 1.00 0.00 C ATOM 58 O LEU A 5 5.287 -3.831 -19.711 1.00 0.00 O ATOM 59 CB LEU A 5 4.037 -1.117 -20.846 1.00 0.00 C ATOM 60 CG LEU A 5 3.256 -0.601 -22.035 1.00 0.00 C ATOM 61 CD1 LEU A 5 3.983 0.548 -22.622 1.00 0.00 C ATOM 62 CD2 LEU A 5 3.059 -1.686 -23.086 1.00 0.00 C ATOM 0 H LEU A 5 2.047 -1.248 -19.395 1.00 0.00 H new ATOM 0 HA LEU A 5 3.371 -3.077 -21.185 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.022 -0.373 -20.050 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.080 -1.260 -21.129 1.00 0.00 H new ATOM 0 HG LEU A 5 2.268 -0.289 -21.697 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.429 0.929 -23.480 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.082 1.336 -21.875 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.974 0.226 -22.943 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.494 -1.281 -23.926 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.031 -2.034 -23.436 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.511 -2.521 -22.649 1.00 0.00 H new ATOM 74 N GLN A 6 4.210 -2.698 -18.084 1.00 0.00 N ATOM 75 CA GLN A 6 5.034 -3.234 -17.020 1.00 0.00 C ATOM 76 C GLN A 6 4.197 -3.670 -15.826 1.00 0.00 C ATOM 77 O GLN A 6 4.423 -4.740 -15.271 1.00 0.00 O ATOM 78 CB GLN A 6 6.069 -2.203 -16.584 1.00 0.00 C ATOM 79 CG GLN A 6 6.587 -1.307 -17.707 1.00 0.00 C ATOM 80 CD GLN A 6 6.307 0.171 -17.482 1.00 0.00 C ATOM 81 OE1 GLN A 6 5.275 0.478 -16.704 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 7.016 1.030 -18.006 1.00 0.00 N flip ATOM 0 H GLN A 6 3.486 -2.049 -17.776 1.00 0.00 H new ATOM 0 HA GLN A 6 5.544 -4.115 -17.410 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.632 -1.575 -15.808 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.914 -2.724 -16.134 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.662 -1.453 -17.811 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.131 -1.616 -18.647 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.800 0.753 -18.597 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.820 2.019 -17.849 1.00 0.00 H new ATOM 91 N VAL A 7 3.246 -2.830 -15.427 1.00 0.00 N ATOM 92 CA VAL A 7 2.368 -3.109 -14.284 1.00 0.00 C ATOM 93 C VAL A 7 3.138 -3.400 -12.987 1.00 0.00 C ATOM 94 O VAL A 7 2.549 -3.395 -11.905 1.00 0.00 O ATOM 95 CB VAL A 7 1.381 -4.266 -14.571 1.00 0.00 C ATOM 96 CG1 VAL A 7 0.573 -3.974 -15.821 1.00 0.00 C ATOM 97 CG2 VAL A 7 2.100 -5.595 -14.714 1.00 0.00 C ATOM 0 H VAL A 7 3.059 -1.937 -15.883 1.00 0.00 H new ATOM 0 HA VAL A 7 1.800 -2.190 -14.137 1.00 0.00 H new ATOM 0 HB VAL A 7 0.707 -4.341 -13.718 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.116 -4.797 -16.009 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.008 -3.052 -15.682 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.246 -3.863 -16.671 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.373 -6.382 -14.915 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.810 -5.538 -15.539 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.634 -5.821 -13.791 1.00 0.00 H new ATOM 107 N GLY A 8 4.448 -3.637 -13.082 1.00 0.00 N ATOM 108 CA GLY A 8 5.237 -3.901 -11.892 1.00 0.00 C ATOM 109 C GLY A 8 5.376 -5.380 -11.572 1.00 0.00 C ATOM 110 O GLY A 8 5.466 -5.756 -10.403 1.00 0.00 O ATOM 0 H GLY A 8 4.971 -3.650 -13.957 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.230 -3.471 -12.021 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.779 -3.395 -11.042 1.00 0.00 H new ATOM 114 N GLN A 9 5.405 -6.222 -12.602 1.00 0.00 N ATOM 115 CA GLN A 9 5.549 -7.662 -12.399 1.00 0.00 C ATOM 116 C GLN A 9 5.719 -8.396 -13.727 1.00 0.00 C ATOM 117 O GLN A 9 5.112 -9.444 -13.952 1.00 0.00 O ATOM 118 CB GLN A 9 4.342 -8.219 -11.638 1.00 0.00 C ATOM 119 CG GLN A 9 3.003 -7.769 -12.197 1.00 0.00 C ATOM 120 CD GLN A 9 2.573 -8.583 -13.402 1.00 0.00 C ATOM 121 OE1 GLN A 9 2.852 -8.219 -14.544 1.00 0.00 O ATOM 122 NE2 GLN A 9 1.888 -9.693 -13.152 1.00 0.00 N ATOM 0 H GLN A 9 5.331 -5.936 -13.578 1.00 0.00 H new ATOM 0 HA GLN A 9 6.448 -7.826 -11.805 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.385 -9.308 -11.655 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.410 -7.914 -10.594 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.243 -7.848 -11.419 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.065 -6.717 -12.476 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.679 -9.957 -12.189 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.571 -10.281 -13.923 1.00 0.00 H new ATOM 131 N VAL A 10 6.555 -7.844 -14.600 1.00 0.00 N ATOM 132 CA VAL A 10 6.813 -8.451 -15.905 1.00 0.00 C ATOM 133 C VAL A 10 8.106 -7.914 -16.525 1.00 0.00 C ATOM 134 O VAL A 10 8.794 -8.630 -17.251 1.00 0.00 O ATOM 135 CB VAL A 10 5.633 -8.238 -16.891 1.00 0.00 C ATOM 136 CG1 VAL A 10 4.812 -7.018 -16.510 1.00 0.00 C ATOM 137 CG2 VAL A 10 6.129 -8.111 -18.325 1.00 0.00 C ATOM 0 H VAL A 10 7.066 -6.978 -14.430 1.00 0.00 H new ATOM 0 HA VAL A 10 6.922 -9.521 -15.730 1.00 0.00 H new ATOM 0 HB VAL A 10 4.993 -9.118 -16.825 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.993 -6.895 -17.219 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.407 -7.151 -15.507 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.446 -6.132 -16.531 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.280 -7.963 -18.992 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.804 -7.259 -18.402 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.659 -9.020 -18.609 1.00 0.00 H new ATOM 147 N GLU A 11 8.425 -6.654 -16.248 1.00 0.00 N ATOM 148 CA GLU A 11 9.605 -6.028 -16.778 1.00 0.00 C ATOM 149 C GLU A 11 9.961 -4.856 -15.890 1.00 0.00 C ATOM 150 O GLU A 11 11.130 -4.638 -15.586 1.00 0.00 O ATOM 151 CB GLU A 11 9.348 -5.554 -18.186 1.00 0.00 C ATOM 152 CG GLU A 11 9.263 -4.080 -18.185 1.00 0.00 C ATOM 153 CD GLU A 11 9.095 -3.469 -19.562 1.00 0.00 C ATOM 154 OE1 GLU A 11 8.043 -3.708 -20.193 1.00 0.00 O ATOM 155 OE2 GLU A 11 10.013 -2.750 -20.009 1.00 0.00 O ATOM 0 H GLU A 11 7.865 -6.048 -15.648 1.00 0.00 H new ATOM 0 HA GLU A 11 10.430 -6.740 -16.802 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.149 -5.885 -18.847 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.422 -5.985 -18.566 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.424 -3.776 -17.559 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.165 -3.675 -17.727 1.00 0.00 H new ATOM 162 N LEU A 12 8.921 -4.122 -15.466 1.00 0.00 N ATOM 163 CA LEU A 12 9.059 -2.978 -14.597 1.00 0.00 C ATOM 164 C LEU A 12 10.371 -2.239 -14.812 1.00 0.00 C ATOM 165 O LEU A 12 10.406 -1.132 -15.348 1.00 0.00 O ATOM 166 CB LEU A 12 8.953 -3.401 -13.154 1.00 0.00 C ATOM 167 CG LEU A 12 8.521 -4.817 -12.845 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.513 -5.859 -13.345 1.00 0.00 C ATOM 169 CD2 LEU A 12 8.421 -4.892 -11.366 1.00 0.00 C ATOM 0 H LEU A 12 7.956 -4.321 -15.729 1.00 0.00 H new ATOM 0 HA LEU A 12 8.248 -2.294 -14.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.927 -3.243 -12.690 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.253 -2.726 -12.662 1.00 0.00 H new ATOM 0 HG LEU A 12 7.579 -5.035 -13.348 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.150 -6.856 -13.095 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.618 -5.772 -14.426 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.481 -5.696 -12.872 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.111 -5.895 -11.073 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.392 -4.668 -10.924 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.686 -4.168 -11.014 1.00 0.00 H new ATOM 181 N GLY A 13 11.444 -2.883 -14.387 1.00 0.00 N ATOM 182 CA GLY A 13 12.764 -2.319 -14.526 1.00 0.00 C ATOM 183 C GLY A 13 13.214 -1.562 -13.292 1.00 0.00 C ATOM 184 O GLY A 13 14.251 -1.877 -12.708 1.00 0.00 O ATOM 0 H GLY A 13 11.421 -3.800 -13.942 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.475 -3.118 -14.735 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.778 -1.647 -15.384 1.00 0.00 H new ATOM 188 N GLY A 14 12.436 -0.561 -12.892 1.00 0.00 N ATOM 189 CA GLY A 14 12.787 0.224 -11.723 1.00 0.00 C ATOM 190 C GLY A 14 11.598 0.950 -11.125 1.00 0.00 C ATOM 191 O GLY A 14 11.186 1.993 -11.627 1.00 0.00 O ATOM 0 H GLY A 14 11.572 -0.280 -13.355 1.00 0.00 H new ATOM 0 HA2 GLY A 14 13.224 -0.431 -10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 14 13.552 0.951 -11.995 1.00 0.00 H new ATOM 195 N GLY A 15 11.055 0.398 -10.043 1.00 0.00 N ATOM 196 CA GLY A 15 9.913 1.004 -9.375 1.00 0.00 C ATOM 197 C GLY A 15 10.039 2.511 -9.199 1.00 0.00 C ATOM 198 O GLY A 15 9.068 3.239 -9.403 1.00 0.00 O ATOM 0 H GLY A 15 11.388 -0.465 -9.613 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.011 0.788 -9.947 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.788 0.541 -8.396 1.00 0.00 H new ATOM 202 N PRO A 16 11.223 3.020 -8.814 1.00 0.00 N ATOM 203 CA PRO A 16 11.425 4.457 -8.622 1.00 0.00 C ATOM 204 C PRO A 16 11.227 5.225 -9.896 1.00 0.00 C ATOM 205 O PRO A 16 10.451 6.177 -9.986 1.00 0.00 O ATOM 206 CB PRO A 16 12.879 4.576 -8.156 1.00 0.00 C ATOM 207 CG PRO A 16 13.278 3.203 -7.733 1.00 0.00 C ATOM 208 CD PRO A 16 12.444 2.249 -8.535 1.00 0.00 C ATOM 0 HA PRO A 16 10.710 4.870 -7.911 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.519 4.940 -8.959 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.970 5.282 -7.331 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.340 3.035 -7.913 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.110 3.062 -6.665 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.948 1.948 -9.453 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.226 1.338 -7.977 1.00 0.00 H new ATOM 216 N GLY A 17 11.938 4.760 -10.866 1.00 0.00 N ATOM 217 CA GLY A 17 11.893 5.331 -12.200 1.00 0.00 C ATOM 218 C GLY A 17 10.894 4.605 -13.075 1.00 0.00 C ATOM 219 O GLY A 17 11.016 4.586 -14.301 1.00 0.00 O ATOM 0 H GLY A 17 12.575 3.969 -10.772 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.626 6.386 -12.138 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.883 5.279 -12.654 1.00 0.00 H new ATOM 223 N ALA A 18 9.909 3.992 -12.428 1.00 0.00 N ATOM 224 CA ALA A 18 8.886 3.243 -13.094 1.00 0.00 C ATOM 225 C ALA A 18 7.668 4.097 -13.372 1.00 0.00 C ATOM 226 O ALA A 18 7.630 4.882 -14.319 1.00 0.00 O ATOM 227 CB ALA A 18 8.549 2.016 -12.253 1.00 0.00 C ATOM 0 H ALA A 18 9.810 4.010 -11.413 1.00 0.00 H new ATOM 0 HA ALA A 18 9.250 2.913 -14.067 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.771 1.437 -12.750 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.440 1.400 -12.135 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.195 2.333 -11.272 1.00 0.00 H new ATOM 233 N GLY A 19 6.692 3.927 -12.532 1.00 0.00 N ATOM 234 CA GLY A 19 5.446 4.663 -12.645 1.00 0.00 C ATOM 235 C GLY A 19 5.482 5.998 -11.920 1.00 0.00 C ATOM 236 O GLY A 19 4.437 6.585 -11.641 1.00 0.00 O ATOM 0 H GLY A 19 6.726 3.278 -11.746 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.224 4.833 -13.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.634 4.058 -12.242 1.00 0.00 H new ATOM 240 N SER A 20 6.686 6.481 -11.619 1.00 0.00 N ATOM 241 CA SER A 20 6.853 7.756 -10.928 1.00 0.00 C ATOM 242 C SER A 20 6.278 7.708 -9.512 1.00 0.00 C ATOM 243 O SER A 20 6.081 8.746 -8.883 1.00 0.00 O ATOM 244 CB SER A 20 6.189 8.883 -11.724 1.00 0.00 C ATOM 245 OG SER A 20 4.818 9.012 -11.387 1.00 0.00 O ATOM 0 H SER A 20 7.561 6.007 -11.844 1.00 0.00 H new ATOM 0 HA SER A 20 7.923 7.951 -10.850 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.704 9.823 -11.527 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.286 8.684 -12.791 1.00 0.00 H new ATOM 0 HG SER A 20 4.424 8.122 -11.272 1.00 0.00 H new ATOM 251 N LEU A 21 6.016 6.502 -9.013 1.00 0.00 N ATOM 252 CA LEU A 21 5.469 6.338 -7.669 1.00 0.00 C ATOM 253 C LEU A 21 5.958 5.052 -7.040 1.00 0.00 C ATOM 254 O LEU A 21 6.514 4.200 -7.728 1.00 0.00 O ATOM 255 CB LEU A 21 3.937 6.370 -7.703 1.00 0.00 C ATOM 256 CG LEU A 21 3.285 7.501 -6.904 1.00 0.00 C ATOM 257 CD1 LEU A 21 3.421 7.249 -5.411 1.00 0.00 C ATOM 258 CD2 LEU A 21 3.896 8.844 -7.276 1.00 0.00 C ATOM 0 H LEU A 21 6.173 5.629 -9.516 1.00 0.00 H new ATOM 0 HA LEU A 21 5.819 7.170 -7.058 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.615 6.450 -8.741 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.562 5.419 -7.325 1.00 0.00 H new ATOM 0 HG LEU A 21 2.224 7.527 -7.153 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.951 8.064 -4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.932 6.309 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.477 7.193 -5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.418 9.634 -6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.964 8.830 -7.059 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.744 9.031 -8.339 1.00 0.00 H new ATOM 270 N GLN A 22 5.748 4.938 -5.718 1.00 0.00 N ATOM 271 CA GLN A 22 6.162 3.773 -4.932 1.00 0.00 C ATOM 272 C GLN A 22 7.422 4.031 -4.079 1.00 0.00 C ATOM 273 O GLN A 22 7.674 3.276 -3.141 1.00 0.00 O ATOM 274 CB GLN A 22 6.422 2.561 -5.819 1.00 0.00 C ATOM 275 CG GLN A 22 7.800 2.603 -6.449 1.00 0.00 C ATOM 276 CD GLN A 22 8.785 1.671 -5.769 1.00 0.00 C ATOM 277 OE1 GLN A 22 9.455 2.054 -4.810 1.00 0.00 O ATOM 278 NE2 GLN A 22 8.879 0.442 -6.261 1.00 0.00 N ATOM 0 H GLN A 22 5.283 5.658 -5.165 1.00 0.00 H new ATOM 0 HA GLN A 22 5.326 3.575 -4.261 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.321 1.651 -5.228 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.666 2.517 -6.603 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.721 2.335 -7.503 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.183 3.623 -6.407 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.305 0.166 -7.057 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.526 -0.227 -5.843 1.00 0.00 H new ATOM 287 N PRO A 23 8.247 5.079 -4.353 1.00 0.00 N ATOM 288 CA PRO A 23 9.439 5.327 -3.541 1.00 0.00 C ATOM 289 C PRO A 23 9.071 5.905 -2.216 1.00 0.00 C ATOM 290 O PRO A 23 9.716 5.709 -1.186 1.00 0.00 O ATOM 291 CB PRO A 23 10.209 6.341 -4.361 1.00 0.00 C ATOM 292 CG PRO A 23 9.190 7.087 -5.121 1.00 0.00 C ATOM 293 CD PRO A 23 8.105 6.105 -5.417 1.00 0.00 C ATOM 0 HA PRO A 23 10.004 4.420 -3.328 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.786 7.007 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.916 5.850 -5.030 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.809 7.929 -4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.609 7.496 -6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.122 6.576 -5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.221 5.669 -6.409 1.00 0.00 H new ATOM 301 N LEU A 24 8.000 6.600 -2.305 1.00 0.00 N ATOM 302 CA LEU A 24 7.383 7.271 -1.180 1.00 0.00 C ATOM 303 C LEU A 24 6.337 6.369 -0.529 1.00 0.00 C ATOM 304 O LEU A 24 5.614 6.789 0.374 1.00 0.00 O ATOM 305 CB LEU A 24 6.737 8.578 -1.635 1.00 0.00 C ATOM 306 CG LEU A 24 5.955 8.500 -2.952 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.580 9.131 -2.797 1.00 0.00 C ATOM 308 CD2 LEU A 24 6.730 9.175 -4.077 1.00 0.00 C ATOM 0 H LEU A 24 7.498 6.734 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 24 8.156 7.496 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.063 8.923 -0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.517 9.332 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 24 5.823 7.449 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.041 9.066 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.022 8.603 -2.024 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.690 10.178 -2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.159 9.109 -5.003 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.896 10.223 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.691 8.677 -4.207 1.00 0.00 H new ATOM 320 N ALA A 25 6.263 5.128 -1.003 1.00 0.00 N ATOM 321 CA ALA A 25 5.310 4.158 -0.484 1.00 0.00 C ATOM 322 C ALA A 25 5.727 3.635 0.886 1.00 0.00 C ATOM 323 O ALA A 25 4.953 2.946 1.550 1.00 0.00 O ATOM 324 CB ALA A 25 5.169 3.002 -1.467 1.00 0.00 C ATOM 0 H ALA A 25 6.857 4.771 -1.751 1.00 0.00 H new ATOM 0 HA ALA A 25 4.349 4.658 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.455 2.277 -1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.814 3.381 -2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.137 2.520 -1.603 1.00 0.00 H new ATOM 330 N LEU A 26 6.956 3.944 1.305 1.00 0.00 N ATOM 331 CA LEU A 26 7.456 3.471 2.593 1.00 0.00 C ATOM 332 C LEU A 26 7.190 1.975 2.723 1.00 0.00 C ATOM 333 O LEU A 26 6.941 1.461 3.813 1.00 0.00 O ATOM 334 CB LEU A 26 6.786 4.233 3.740 1.00 0.00 C ATOM 335 CG LEU A 26 7.629 5.352 4.353 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.865 4.780 5.031 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.023 6.365 3.290 1.00 0.00 C ATOM 0 H LEU A 26 7.616 4.514 0.776 1.00 0.00 H new ATOM 0 HA LEU A 26 8.530 3.650 2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.852 4.661 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.526 3.523 4.525 1.00 0.00 H new ATOM 0 HG LEU A 26 7.029 5.861 5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.452 5.591 5.461 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.562 4.093 5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.468 4.245 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.622 7.154 3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.604 5.869 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.125 6.799 2.850 1.00 0.00 H new ATOM 349 N GLU A 27 7.224 1.294 1.582 1.00 0.00 N ATOM 350 CA GLU A 27 6.967 -0.131 1.520 1.00 0.00 C ATOM 351 C GLU A 27 7.405 -0.694 0.170 1.00 0.00 C ATOM 352 O GLU A 27 8.489 -0.378 -0.320 1.00 0.00 O ATOM 353 CB GLU A 27 5.487 -0.391 1.793 1.00 0.00 C ATOM 354 CG GLU A 27 5.200 -1.776 2.354 1.00 0.00 C ATOM 355 CD GLU A 27 4.937 -1.756 3.847 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.866 -1.257 4.255 1.00 0.00 O ATOM 357 OE2 GLU A 27 5.801 -2.240 4.609 1.00 0.00 O ATOM 0 H GLU A 27 7.431 1.719 0.678 1.00 0.00 H new ATOM 0 HA GLU A 27 7.550 -0.644 2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.119 0.358 2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.928 -0.262 0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.336 -2.200 1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.046 -2.431 2.146 1.00 0.00 H new ATOM 364 N GLY A 28 6.574 -1.536 -0.414 1.00 0.00 N ATOM 365 CA GLY A 28 6.903 -2.142 -1.688 1.00 0.00 C ATOM 366 C GLY A 28 7.894 -3.275 -1.523 1.00 0.00 C ATOM 367 O GLY A 28 8.691 -3.555 -2.417 1.00 0.00 O ATOM 0 H GLY A 28 5.671 -1.814 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.995 -2.517 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.319 -1.387 -2.355 1.00 0.00 H new ATOM 371 N SER A 29 7.847 -3.915 -0.357 1.00 0.00 N ATOM 372 CA SER A 29 8.745 -5.019 -0.035 1.00 0.00 C ATOM 373 C SER A 29 10.137 -4.506 0.318 1.00 0.00 C ATOM 374 O SER A 29 11.096 -5.274 0.368 1.00 0.00 O ATOM 375 CB SER A 29 8.823 -6.019 -1.195 1.00 0.00 C ATOM 376 OG SER A 29 9.879 -5.697 -2.085 1.00 0.00 O ATOM 0 H SER A 29 7.189 -3.684 0.387 1.00 0.00 H new ATOM 0 HA SER A 29 8.338 -5.534 0.836 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.971 -7.025 -0.801 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.877 -6.025 -1.737 1.00 0.00 H new ATOM 0 HG SER A 29 9.633 -4.909 -2.613 1.00 0.00 H new ATOM 382 N LEU A 30 10.233 -3.193 0.521 1.00 0.00 N ATOM 383 CA LEU A 30 11.494 -2.524 0.831 1.00 0.00 C ATOM 384 C LEU A 30 12.183 -2.249 -0.469 1.00 0.00 C ATOM 385 O LEU A 30 13.386 -2.442 -0.646 1.00 0.00 O ATOM 386 CB LEU A 30 12.366 -3.340 1.786 1.00 0.00 C ATOM 387 CG LEU A 30 11.829 -3.390 3.212 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.688 -1.979 3.759 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.487 -4.102 3.243 1.00 0.00 C ATOM 0 H LEU A 30 9.434 -2.561 0.475 1.00 0.00 H new ATOM 0 HA LEU A 30 11.301 -1.590 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.455 -4.357 1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.370 -2.916 1.800 1.00 0.00 H new ATOM 0 HG LEU A 30 12.530 -3.944 3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.304 -2.021 4.778 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.662 -1.489 3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.997 -1.414 3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.114 -4.131 4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.776 -3.567 2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.606 -5.120 2.871 1.00 0.00 H new ATOM 401 N GLN A 31 11.345 -1.800 -1.377 1.00 0.00 N ATOM 402 CA GLN A 31 11.723 -1.468 -2.723 1.00 0.00 C ATOM 403 C GLN A 31 12.465 -2.622 -3.393 1.00 0.00 C ATOM 404 O GLN A 31 13.710 -2.661 -3.294 1.00 0.00 O ATOM 405 CB GLN A 31 12.572 -0.196 -2.755 1.00 0.00 C ATOM 406 CG GLN A 31 12.041 0.916 -1.863 1.00 0.00 C ATOM 407 CD GLN A 31 11.008 1.779 -2.560 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.349 2.670 -3.337 1.00 0.00 O ATOM 409 NE2 GLN A 31 9.736 1.517 -2.284 1.00 0.00 N ATOM 410 OXT GLN A 31 11.795 -3.476 -4.010 1.00 0.00 O ATOM 0 H GLN A 31 10.353 -1.653 -1.188 1.00 0.00 H new ATOM 0 HA GLN A 31 10.807 -1.285 -3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.589 -0.441 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.627 0.168 -3.781 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.599 0.479 -0.968 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.871 1.542 -1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.499 0.768 -1.633 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.996 2.064 -2.723 1.00 0.00 H new TER 419 GLN A 31