USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 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+ -138:sc= 0.0253 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.74! C(o=-3.7!,f=-6!) USER MOD Single : A 9 GLN : amide:sc= -0.0871 X(o=-0.087,f=0) USER MOD Single : A 20 SER OG : rot 25:sc= 0.147 USER MOD Single : A 22 GLN : amide:sc= -4.15 K(o=-4.2,f=-3.5) USER MOD Single : A 29 SER OG : rot -49:sc= 0.203 USER MOD Single : A 31 GLN : amide:sc= -0.3 K(o=-0.3,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.742 24.114 -13.217 1.00 0.00 N ATOM 2 CA GLU A 1 -12.617 23.492 -11.873 1.00 0.00 C ATOM 3 C GLU A 1 -13.530 22.283 -11.739 1.00 0.00 C ATOM 4 O GLU A 1 -14.317 21.989 -12.637 1.00 0.00 O ATOM 5 CB GLU A 1 -12.961 24.542 -10.814 1.00 0.00 C ATOM 6 CG GLU A 1 -12.006 24.548 -9.632 1.00 0.00 C ATOM 7 CD GLU A 1 -12.384 25.576 -8.583 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.589 25.699 -8.280 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.474 26.258 -8.066 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.798 24.375 -13.568 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.181 23.437 -13.873 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.335 24.966 -13.151 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.594 23.143 -11.733 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.958 25.528 -11.278 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.973 24.363 -10.452 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.991 23.558 -9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.996 24.751 -9.987 1.00 0.00 H new ATOM 18 N ALA A 2 -13.406 21.581 -10.608 1.00 0.00 N ATOM 19 CA ALA A 2 -14.219 20.379 -10.340 1.00 0.00 C ATOM 20 C ALA A 2 -13.555 19.123 -10.863 1.00 0.00 C ATOM 21 O ALA A 2 -14.030 18.004 -10.667 1.00 0.00 O ATOM 22 CB ALA A 2 -15.574 20.517 -10.967 1.00 0.00 C ATOM 0 H ALA A 2 -12.753 21.820 -9.862 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.317 20.291 -9.258 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.163 19.623 -10.761 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.080 21.388 -10.552 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.465 20.640 -12.045 1.00 0.00 H new ATOM 28 N GLU A 3 -12.461 19.336 -11.522 1.00 0.00 N ATOM 29 CA GLU A 3 -11.668 18.262 -12.099 1.00 0.00 C ATOM 30 C GLU A 3 -10.832 17.579 -11.063 1.00 0.00 C ATOM 31 O GLU A 3 -10.293 16.494 -11.264 1.00 0.00 O ATOM 32 CB GLU A 3 -10.763 18.830 -13.135 1.00 0.00 C ATOM 33 CG GLU A 3 -10.217 17.813 -14.123 1.00 0.00 C ATOM 34 CD GLU A 3 -9.273 18.433 -15.135 1.00 0.00 C ATOM 35 OE1 GLU A 3 -9.741 19.239 -15.966 1.00 0.00 O ATOM 36 OE2 GLU A 3 -8.066 18.113 -15.096 1.00 0.00 O ATOM 0 H GLU A 3 -12.076 20.267 -11.685 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.352 17.532 -12.531 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.302 19.600 -13.687 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.926 19.320 -12.638 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.695 17.027 -13.578 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.047 17.340 -14.648 1.00 0.00 H new ATOM 43 N ASP A 4 -10.788 18.227 -9.954 1.00 0.00 N ATOM 44 CA ASP A 4 -10.086 17.749 -8.792 1.00 0.00 C ATOM 45 C ASP A 4 -11.124 17.229 -7.871 1.00 0.00 C ATOM 46 O ASP A 4 -10.864 16.739 -6.772 1.00 0.00 O ATOM 47 CB ASP A 4 -9.317 18.878 -8.137 1.00 0.00 C ATOM 48 CG ASP A 4 -8.424 18.402 -7.007 1.00 0.00 C ATOM 49 OD1 ASP A 4 -7.255 18.058 -7.279 1.00 0.00 O ATOM 50 OD2 ASP A 4 -8.894 18.376 -5.850 1.00 0.00 O ATOM 0 H ASP A 4 -11.247 19.127 -9.815 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.363 16.977 -9.054 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.708 19.381 -8.888 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.021 19.616 -7.752 1.00 0.00 H new ATOM 55 N LEU A 5 -12.320 17.352 -8.378 1.00 0.00 N ATOM 56 CA LEU A 5 -13.484 16.913 -7.673 1.00 0.00 C ATOM 57 C LEU A 5 -13.725 15.444 -7.939 1.00 0.00 C ATOM 58 O LEU A 5 -14.303 14.729 -7.122 1.00 0.00 O ATOM 59 CB LEU A 5 -14.700 17.739 -8.024 1.00 0.00 C ATOM 60 CG LEU A 5 -15.362 18.421 -6.822 1.00 0.00 C ATOM 61 CD1 LEU A 5 -14.475 18.401 -5.580 1.00 0.00 C ATOM 62 CD2 LEU A 5 -15.700 19.843 -7.172 1.00 0.00 C ATOM 0 H LEU A 5 -12.511 17.760 -9.293 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.307 17.052 -6.607 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -14.411 18.502 -8.747 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -15.433 17.097 -8.513 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.267 17.861 -6.588 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.990 18.896 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.259 17.369 -5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.542 18.923 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.171 20.326 -6.316 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.788 20.379 -7.436 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -16.386 19.856 -8.019 1.00 0.00 H new ATOM 74 N GLN A 6 -13.272 15.010 -9.107 1.00 0.00 N ATOM 75 CA GLN A 6 -13.424 13.630 -9.520 1.00 0.00 C ATOM 76 C GLN A 6 -12.198 13.119 -10.236 1.00 0.00 C ATOM 77 O GLN A 6 -11.845 11.956 -10.070 1.00 0.00 O ATOM 78 CB GLN A 6 -14.647 13.474 -10.414 1.00 0.00 C ATOM 79 CG GLN A 6 -15.799 14.410 -10.076 1.00 0.00 C ATOM 80 CD GLN A 6 -15.845 15.640 -10.965 1.00 0.00 C ATOM 81 OE1 GLN A 6 -16.196 16.731 -10.517 1.00 0.00 O ATOM 82 NE2 GLN A 6 -15.494 15.469 -12.234 1.00 0.00 N ATOM 0 H GLN A 6 -12.794 15.602 -9.786 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.557 13.035 -8.617 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.349 13.644 -11.449 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.000 12.445 -10.349 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -16.740 13.867 -10.168 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -15.712 14.724 -9.036 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.209 14.547 -12.565 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -15.509 16.260 -12.878 1.00 0.00 H new ATOM 91 N VAL A 7 -11.568 13.973 -11.040 1.00 0.00 N ATOM 92 CA VAL A 7 -10.380 13.603 -11.803 1.00 0.00 C ATOM 93 C VAL A 7 -10.662 12.421 -12.736 1.00 0.00 C ATOM 94 O VAL A 7 -10.331 12.477 -13.920 1.00 0.00 O ATOM 95 CB VAL A 7 -9.153 13.332 -10.894 1.00 0.00 C ATOM 96 CG1 VAL A 7 -8.773 14.600 -10.158 1.00 0.00 C ATOM 97 CG2 VAL A 7 -9.407 12.232 -9.884 1.00 0.00 C ATOM 0 H VAL A 7 -11.866 14.938 -11.180 1.00 0.00 H new ATOM 0 HA VAL A 7 -10.124 14.462 -12.423 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.341 13.004 -11.544 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.911 14.406 -9.520 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.523 15.378 -10.879 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.611 14.930 -9.544 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.515 12.085 -9.275 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.242 12.513 -9.243 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.646 11.306 -10.407 1.00 0.00 H new ATOM 107 N GLY A 8 -11.299 11.368 -12.222 1.00 0.00 N ATOM 108 CA GLY A 8 -11.631 10.239 -13.043 1.00 0.00 C ATOM 109 C GLY A 8 -12.179 9.095 -12.222 1.00 0.00 C ATOM 110 O GLY A 8 -12.983 8.310 -12.716 1.00 0.00 O ATOM 0 H GLY A 8 -11.587 11.288 -11.247 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.367 10.536 -13.790 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.744 9.908 -13.583 1.00 0.00 H new ATOM 114 N GLN A 9 -11.739 8.998 -10.963 1.00 0.00 N ATOM 115 CA GLN A 9 -12.182 7.926 -10.070 1.00 0.00 C ATOM 116 C GLN A 9 -11.680 6.588 -10.598 1.00 0.00 C ATOM 117 O GLN A 9 -10.903 5.890 -9.948 1.00 0.00 O ATOM 118 CB GLN A 9 -13.708 7.910 -9.957 1.00 0.00 C ATOM 119 CG GLN A 9 -14.301 9.250 -9.551 1.00 0.00 C ATOM 120 CD GLN A 9 -14.571 9.340 -8.062 1.00 0.00 C ATOM 121 OE1 GLN A 9 -13.981 10.162 -7.361 1.00 0.00 O ATOM 122 NE2 GLN A 9 -15.468 8.493 -7.571 1.00 0.00 N ATOM 0 H GLN A 9 -11.077 9.649 -10.541 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.771 8.102 -9.076 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -14.132 7.609 -10.915 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.002 7.156 -9.227 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.618 10.048 -9.842 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -15.231 9.412 -10.096 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -15.933 7.828 -8.189 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.692 8.507 -6.576 1.00 0.00 H new ATOM 131 N VAL A 10 -12.113 6.272 -11.805 1.00 0.00 N ATOM 132 CA VAL A 10 -11.715 5.057 -12.497 1.00 0.00 C ATOM 133 C VAL A 10 -10.361 5.257 -13.175 1.00 0.00 C ATOM 134 O VAL A 10 -9.769 4.307 -13.689 1.00 0.00 O ATOM 135 CB VAL A 10 -12.760 4.661 -13.579 1.00 0.00 C ATOM 136 CG1 VAL A 10 -13.841 5.719 -13.692 1.00 0.00 C ATOM 137 CG2 VAL A 10 -12.099 4.472 -14.936 1.00 0.00 C ATOM 0 H VAL A 10 -12.757 6.856 -12.338 1.00 0.00 H new ATOM 0 HA VAL A 10 -11.649 4.261 -11.755 1.00 0.00 H new ATOM 0 HB VAL A 10 -13.209 3.717 -13.270 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -14.562 5.423 -14.454 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -14.349 5.824 -12.733 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -13.390 6.672 -13.970 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.853 4.196 -15.673 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.619 5.402 -15.240 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.351 3.682 -14.869 1.00 0.00 H new ATOM 147 N GLU A 11 -9.882 6.499 -13.198 1.00 0.00 N ATOM 148 CA GLU A 11 -8.628 6.809 -13.842 1.00 0.00 C ATOM 149 C GLU A 11 -7.918 7.844 -13.014 1.00 0.00 C ATOM 150 O GLU A 11 -6.706 7.782 -12.834 1.00 0.00 O ATOM 151 CB GLU A 11 -8.882 7.333 -15.233 1.00 0.00 C ATOM 152 CG GLU A 11 -8.514 8.763 -15.287 1.00 0.00 C ATOM 153 CD GLU A 11 -8.624 9.377 -16.669 1.00 0.00 C ATOM 154 OE1 GLU A 11 -9.763 9.574 -17.142 1.00 0.00 O ATOM 155 OE2 GLU A 11 -7.571 9.662 -17.277 1.00 0.00 O ATOM 0 H GLU A 11 -10.351 7.300 -12.775 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.012 5.914 -13.923 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.299 6.767 -15.960 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.932 7.205 -15.497 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.155 9.318 -14.602 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.490 8.878 -14.930 1.00 0.00 H new ATOM 162 N LEU A 12 -8.709 8.766 -12.479 1.00 0.00 N ATOM 163 CA LEU A 12 -8.230 9.799 -11.623 1.00 0.00 C ATOM 164 C LEU A 12 -6.869 10.336 -12.043 1.00 0.00 C ATOM 165 O LEU A 12 -6.758 11.439 -12.579 1.00 0.00 O ATOM 166 CB LEU A 12 -8.172 9.283 -10.208 1.00 0.00 C ATOM 167 CG LEU A 12 -8.710 7.896 -9.907 1.00 0.00 C ATOM 168 CD1 LEU A 12 -7.882 6.783 -10.534 1.00 0.00 C ATOM 169 CD2 LEU A 12 -8.680 7.767 -8.428 1.00 0.00 C ATOM 0 H LEU A 12 -9.715 8.801 -12.642 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.927 10.634 -11.695 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.129 9.307 -9.892 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.713 9.989 -9.578 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.710 7.792 -10.327 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.320 5.817 -10.281 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.871 6.904 -11.617 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.862 6.830 -10.153 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.057 6.785 -8.141 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.656 7.881 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.306 8.540 -7.983 1.00 0.00 H new ATOM 181 N GLY A 13 -5.840 9.546 -11.783 1.00 0.00 N ATOM 182 CA GLY A 13 -4.494 9.944 -12.124 1.00 0.00 C ATOM 183 C GLY A 13 -4.101 11.253 -11.468 1.00 0.00 C ATOM 184 O GLY A 13 -3.722 12.207 -12.147 1.00 0.00 O ATOM 0 H GLY A 13 -5.915 8.631 -11.339 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.798 9.163 -11.819 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.409 10.042 -13.206 1.00 0.00 H new ATOM 188 N GLY A 14 -4.206 11.298 -10.142 1.00 0.00 N ATOM 189 CA GLY A 14 -3.864 12.501 -9.401 1.00 0.00 C ATOM 190 C GLY A 14 -2.533 13.102 -9.818 1.00 0.00 C ATOM 191 O GLY A 14 -1.844 12.566 -10.685 1.00 0.00 O ATOM 0 H GLY A 14 -4.523 10.519 -9.565 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.650 13.243 -9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.833 12.268 -8.337 1.00 0.00 H new ATOM 195 N GLY A 15 -2.176 14.223 -9.200 1.00 0.00 N ATOM 196 CA GLY A 15 -0.926 14.885 -9.528 1.00 0.00 C ATOM 197 C GLY A 15 0.069 14.889 -8.379 1.00 0.00 C ATOM 198 O GLY A 15 1.101 14.223 -8.452 1.00 0.00 O ATOM 0 H GLY A 15 -2.729 14.685 -8.478 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.475 14.391 -10.389 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.134 15.913 -9.824 1.00 0.00 H new ATOM 202 N PRO A 16 -0.209 15.645 -7.301 1.00 0.00 N ATOM 203 CA PRO A 16 0.687 15.734 -6.142 1.00 0.00 C ATOM 204 C PRO A 16 0.784 14.442 -5.379 1.00 0.00 C ATOM 205 O PRO A 16 1.858 13.885 -5.155 1.00 0.00 O ATOM 206 CB PRO A 16 0.054 16.820 -5.263 1.00 0.00 C ATOM 207 CG PRO A 16 -0.954 17.501 -6.127 1.00 0.00 C ATOM 208 CD PRO A 16 -1.405 16.480 -7.128 1.00 0.00 C ATOM 0 HA PRO A 16 1.707 15.960 -6.452 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.416 16.385 -4.381 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.806 17.525 -4.909 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.794 17.862 -5.534 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.518 18.368 -6.624 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.253 15.901 -6.762 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.715 16.942 -8.065 1.00 0.00 H new ATOM 216 N GLY A 17 -0.366 13.992 -5.007 1.00 0.00 N ATOM 217 CA GLY A 17 -0.499 12.750 -4.268 1.00 0.00 C ATOM 218 C GLY A 17 -0.247 11.550 -5.154 1.00 0.00 C ATOM 219 O GLY A 17 -0.121 10.421 -4.679 1.00 0.00 O ATOM 0 H GLY A 17 -1.250 14.463 -5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.204 12.743 -3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.500 12.685 -3.841 1.00 0.00 H new ATOM 223 N ALA A 18 -0.181 11.811 -6.453 1.00 0.00 N ATOM 224 CA ALA A 18 0.046 10.792 -7.448 1.00 0.00 C ATOM 225 C ALA A 18 1.477 10.309 -7.465 1.00 0.00 C ATOM 226 O ALA A 18 1.834 9.338 -8.131 1.00 0.00 O ATOM 227 CB ALA A 18 -0.339 11.347 -8.793 1.00 0.00 C ATOM 0 H ALA A 18 -0.286 12.748 -6.841 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.567 9.925 -7.201 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.174 10.590 -9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.392 11.629 -8.782 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.270 12.224 -9.012 1.00 0.00 H new ATOM 233 N GLY A 19 2.267 11.016 -6.727 1.00 0.00 N ATOM 234 CA GLY A 19 3.680 10.725 -6.611 1.00 0.00 C ATOM 235 C GLY A 19 4.112 10.480 -5.180 1.00 0.00 C ATOM 236 O GLY A 19 5.090 11.065 -4.712 1.00 0.00 O ATOM 0 H GLY A 19 1.960 11.820 -6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.916 9.847 -7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.253 11.557 -7.022 1.00 0.00 H new ATOM 240 N SER A 20 3.387 9.613 -4.481 1.00 0.00 N ATOM 241 CA SER A 20 3.708 9.296 -3.095 1.00 0.00 C ATOM 242 C SER A 20 2.843 8.153 -2.577 1.00 0.00 C ATOM 243 O SER A 20 1.623 8.162 -2.738 1.00 0.00 O ATOM 244 CB SER A 20 3.522 10.532 -2.211 1.00 0.00 C ATOM 245 OG SER A 20 2.171 10.961 -2.213 1.00 0.00 O ATOM 0 H SER A 20 2.575 9.119 -4.851 1.00 0.00 H new ATOM 0 HA SER A 20 4.751 8.981 -3.056 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.833 10.304 -1.191 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.163 11.338 -2.567 1.00 0.00 H new ATOM 0 HG SER A 20 1.588 10.204 -2.431 1.00 0.00 H new ATOM 251 N LEU A 21 3.487 7.172 -1.948 1.00 0.00 N ATOM 252 CA LEU A 21 2.791 6.012 -1.392 1.00 0.00 C ATOM 253 C LEU A 21 2.278 5.090 -2.491 1.00 0.00 C ATOM 254 O LEU A 21 1.258 4.419 -2.330 1.00 0.00 O ATOM 255 CB LEU A 21 1.639 6.454 -0.481 1.00 0.00 C ATOM 256 CG LEU A 21 1.850 6.175 1.008 1.00 0.00 C ATOM 257 CD1 LEU A 21 0.934 7.051 1.850 1.00 0.00 C ATOM 258 CD2 LEU A 21 1.612 4.703 1.312 1.00 0.00 C ATOM 0 H LEU A 21 4.497 7.157 -1.810 1.00 0.00 H new ATOM 0 HA LEU A 21 3.511 5.452 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.479 7.524 -0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.727 5.952 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 21 2.882 6.416 1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.098 6.839 2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.152 8.101 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.105 6.842 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.766 4.522 2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.590 4.437 1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.309 4.095 0.735 1.00 0.00 H new ATOM 270 N GLN A 22 2.993 5.062 -3.610 1.00 0.00 N ATOM 271 CA GLN A 22 2.611 4.219 -4.742 1.00 0.00 C ATOM 272 C GLN A 22 3.783 3.976 -5.694 1.00 0.00 C ATOM 273 O GLN A 22 4.293 2.857 -5.764 1.00 0.00 O ATOM 274 CB GLN A 22 1.410 4.813 -5.488 1.00 0.00 C ATOM 275 CG GLN A 22 0.902 6.118 -4.890 1.00 0.00 C ATOM 276 CD GLN A 22 -0.317 5.910 -4.013 1.00 0.00 C ATOM 277 OE1 GLN A 22 -1.269 5.235 -4.404 1.00 0.00 O ATOM 278 NE2 GLN A 22 -0.295 6.489 -2.820 1.00 0.00 N ATOM 0 H GLN A 22 3.839 5.611 -3.760 1.00 0.00 H new ATOM 0 HA GLN A 22 2.317 3.250 -4.339 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.688 4.984 -6.528 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.599 4.085 -5.491 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.696 6.580 -4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.655 6.812 -5.693 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.515 7.040 -2.535 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.088 6.383 -2.187 1.00 0.00 H new ATOM 287 N PRO A 23 4.260 5.003 -6.424 1.00 0.00 N ATOM 288 CA PRO A 23 5.395 4.836 -7.323 1.00 0.00 C ATOM 289 C PRO A 23 6.600 4.411 -6.550 1.00 0.00 C ATOM 290 O PRO A 23 7.367 3.521 -6.916 1.00 0.00 O ATOM 291 CB PRO A 23 5.624 6.234 -7.893 1.00 0.00 C ATOM 292 CG PRO A 23 4.381 6.987 -7.635 1.00 0.00 C ATOM 293 CD PRO A 23 3.781 6.392 -6.409 1.00 0.00 C ATOM 0 HA PRO A 23 5.215 4.084 -8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.478 6.715 -7.416 1.00 0.00 H new ATOM 0 HB3 PRO A 23 5.839 6.190 -8.961 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.591 8.047 -7.491 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.697 6.910 -8.480 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.104 6.917 -5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.692 6.440 -6.432 1.00 0.00 H new ATOM 301 N LEU A 24 6.699 5.091 -5.465 1.00 0.00 N ATOM 302 CA LEU A 24 7.756 4.905 -4.491 1.00 0.00 C ATOM 303 C LEU A 24 7.244 4.110 -3.295 1.00 0.00 C ATOM 304 O LEU A 24 7.471 2.905 -3.194 1.00 0.00 O ATOM 305 CB LEU A 24 8.320 6.254 -4.029 1.00 0.00 C ATOM 306 CG LEU A 24 7.366 7.447 -4.150 1.00 0.00 C ATOM 307 CD1 LEU A 24 7.692 8.498 -3.099 1.00 0.00 C ATOM 308 CD2 LEU A 24 7.438 8.047 -5.546 1.00 0.00 C ATOM 0 H LEU A 24 6.034 5.820 -5.206 1.00 0.00 H new ATOM 0 HA LEU A 24 8.560 4.344 -4.968 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.627 6.162 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.218 6.470 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 24 6.349 7.094 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.005 9.338 -3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.590 8.062 -2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.715 8.847 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.754 8.893 -5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.455 8.386 -5.745 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.157 7.293 -6.281 1.00 0.00 H new ATOM 320 N ALA A 25 6.542 4.795 -2.396 1.00 0.00 N ATOM 321 CA ALA A 25 5.984 4.160 -1.210 1.00 0.00 C ATOM 322 C ALA A 25 7.077 3.562 -0.334 1.00 0.00 C ATOM 323 O ALA A 25 7.857 2.726 -0.786 1.00 0.00 O ATOM 324 CB ALA A 25 4.985 3.079 -1.610 1.00 0.00 C ATOM 0 H ALA A 25 6.347 5.793 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 25 5.470 4.928 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.576 2.612 -0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.176 3.527 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.488 2.324 -2.214 1.00 0.00 H new ATOM 330 N LEU A 26 7.116 3.974 0.929 1.00 0.00 N ATOM 331 CA LEU A 26 8.100 3.448 1.867 1.00 0.00 C ATOM 332 C LEU A 26 7.720 2.023 2.249 1.00 0.00 C ATOM 333 O LEU A 26 7.493 1.714 3.419 1.00 0.00 O ATOM 334 CB LEU A 26 8.179 4.331 3.115 1.00 0.00 C ATOM 335 CG LEU A 26 9.013 5.603 2.957 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.148 6.749 2.455 1.00 0.00 C ATOM 337 CD2 LEU A 26 9.678 5.971 4.274 1.00 0.00 C ATOM 0 H LEU A 26 6.481 4.667 1.325 1.00 0.00 H new ATOM 0 HA LEU A 26 9.081 3.445 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.167 4.612 3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.594 3.742 3.933 1.00 0.00 H new ATOM 0 HG LEU A 26 9.793 5.414 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.758 7.646 2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.719 6.485 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.346 6.939 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.267 6.879 4.143 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.914 6.141 5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.330 5.158 4.592 1.00 0.00 H new ATOM 349 N GLU A 27 7.626 1.167 1.237 1.00 0.00 N ATOM 350 CA GLU A 27 7.246 -0.219 1.425 1.00 0.00 C ATOM 351 C GLU A 27 7.494 -1.015 0.149 1.00 0.00 C ATOM 352 O GLU A 27 8.607 -1.033 -0.376 1.00 0.00 O ATOM 353 CB GLU A 27 5.786 -0.292 1.875 1.00 0.00 C ATOM 354 CG GLU A 27 5.394 -1.633 2.476 1.00 0.00 C ATOM 355 CD GLU A 27 4.034 -2.108 2.004 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.699 -1.871 0.824 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.304 -2.717 2.813 1.00 0.00 O ATOM 0 H GLU A 27 7.812 1.419 0.266 1.00 0.00 H new ATOM 0 HA GLU A 27 7.861 -0.667 2.206 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.603 0.492 2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.142 -0.085 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.146 -2.378 2.215 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.390 -1.552 3.563 1.00 0.00 H new ATOM 364 N GLY A 28 6.465 -1.675 -0.333 1.00 0.00 N ATOM 365 CA GLY A 28 6.587 -2.477 -1.537 1.00 0.00 C ATOM 366 C GLY A 28 7.629 -3.561 -1.374 1.00 0.00 C ATOM 367 O GLY A 28 8.349 -3.893 -2.315 1.00 0.00 O ATOM 0 H GLY A 28 5.535 -1.675 0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.624 -2.929 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.854 -1.836 -2.377 1.00 0.00 H new ATOM 371 N SER A 29 7.717 -4.096 -0.161 1.00 0.00 N ATOM 372 CA SER A 29 8.687 -5.137 0.159 1.00 0.00 C ATOM 373 C SER A 29 10.085 -4.542 0.289 1.00 0.00 C ATOM 374 O SER A 29 11.080 -5.259 0.212 1.00 0.00 O ATOM 375 CB SER A 29 8.678 -6.237 -0.906 1.00 0.00 C ATOM 376 OG SER A 29 9.294 -7.419 -0.424 1.00 0.00 O ATOM 0 H SER A 29 7.123 -3.823 0.622 1.00 0.00 H new ATOM 0 HA SER A 29 8.404 -5.581 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.651 -6.453 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.200 -5.889 -1.797 1.00 0.00 H new ATOM 0 HG SER A 29 10.160 -7.196 -0.023 1.00 0.00 H new ATOM 382 N LEU A 30 10.137 -3.217 0.447 1.00 0.00 N ATOM 383 CA LEU A 30 11.391 -2.473 0.549 1.00 0.00 C ATOM 384 C LEU A 30 11.839 -2.157 -0.846 1.00 0.00 C ATOM 385 O LEU A 30 13.004 -2.287 -1.223 1.00 0.00 O ATOM 386 CB LEU A 30 12.462 -3.232 1.334 1.00 0.00 C ATOM 387 CG LEU A 30 12.193 -3.291 2.833 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.104 -1.883 3.398 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.905 -4.051 3.106 1.00 0.00 C ATOM 0 H LEU A 30 9.306 -2.629 0.508 1.00 0.00 H new ATOM 0 HA LEU A 30 11.228 -1.554 1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.533 -4.248 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.429 -2.758 1.165 1.00 0.00 H new ATOM 0 HG LEU A 30 13.015 -3.815 3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.912 -1.933 4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.044 -1.360 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.292 -1.345 2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.724 -4.086 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.073 -3.546 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.993 -5.066 2.719 1.00 0.00 H new ATOM 401 N GLN A 31 10.840 -1.748 -1.598 1.00 0.00 N ATOM 402 CA GLN A 31 10.976 -1.391 -2.985 1.00 0.00 C ATOM 403 C GLN A 31 11.702 -2.479 -3.772 1.00 0.00 C ATOM 404 O GLN A 31 11.019 -3.381 -4.300 1.00 0.00 O ATOM 405 CB GLN A 31 11.693 -0.049 -3.135 1.00 0.00 C ATOM 406 CG GLN A 31 11.189 1.022 -2.180 1.00 0.00 C ATOM 407 CD GLN A 31 12.282 1.571 -1.287 1.00 0.00 C ATOM 408 OE1 GLN A 31 13.470 1.423 -1.576 1.00 0.00 O ATOM 409 NE2 GLN A 31 11.888 2.211 -0.193 1.00 0.00 N ATOM 410 OXT GLN A 31 12.946 -2.416 -3.855 1.00 0.00 O ATOM 0 H GLN A 31 9.887 -1.654 -1.248 1.00 0.00 H new ATOM 0 HA GLN A 31 9.972 -1.293 -3.399 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.760 -0.197 -2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.574 0.304 -4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.751 1.838 -2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.394 0.606 -1.561 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.893 2.311 0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.580 2.603 0.446 1.00 0.00 H new TER 419 GLN A 31