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 Single : A 1 GLU N :NH3+ -110:sc= 0.096 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.47! C(o=-3.5!,f=-8.1!) USER MOD Single : A 9 GLN : amide:sc= 0.762 K(o=0.76,f=-0.08) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.303 K(o=-0.3,f=-0.93) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.522 F(o=-1.8,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.928 7.896 -20.681 1.00 0.00 N ATOM 2 CA GLU A 1 -0.008 7.027 -19.901 1.00 0.00 C ATOM 3 C GLU A 1 -0.776 5.939 -19.157 1.00 0.00 C ATOM 4 O GLU A 1 -2.007 5.936 -19.140 1.00 0.00 O ATOM 5 CB GLU A 1 0.763 7.900 -18.910 1.00 0.00 C ATOM 6 CG GLU A 1 2.072 8.440 -19.465 1.00 0.00 C ATOM 7 CD GLU A 1 2.297 9.898 -19.113 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.456 10.738 -19.497 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.314 10.199 -18.453 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.793 7.720 -21.697 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.912 7.683 -20.420 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.723 8.894 -20.472 1.00 0.00 H new ATOM 0 HA GLU A 1 0.683 6.533 -20.584 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.133 8.737 -18.609 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.971 7.319 -18.012 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.899 7.845 -19.078 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.077 8.327 -20.549 1.00 0.00 H new ATOM 18 N ALA A 2 -0.041 5.017 -18.543 1.00 0.00 N ATOM 19 CA ALA A 2 -0.655 3.922 -17.795 1.00 0.00 C ATOM 20 C ALA A 2 -0.468 4.086 -16.302 1.00 0.00 C ATOM 21 O ALA A 2 -1.004 3.327 -15.501 1.00 0.00 O ATOM 22 CB ALA A 2 -0.076 2.604 -18.241 1.00 0.00 C ATOM 0 H ALA A 2 0.979 5.005 -18.548 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.725 3.941 -18.001 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.540 1.794 -17.678 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.268 2.463 -19.305 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.999 2.600 -18.063 1.00 0.00 H new ATOM 28 N GLU A 3 0.294 5.087 -15.960 1.00 0.00 N ATOM 29 CA GLU A 3 0.596 5.417 -14.568 1.00 0.00 C ATOM 30 C GLU A 3 -0.547 6.128 -13.896 1.00 0.00 C ATOM 31 O GLU A 3 -0.558 6.378 -12.695 1.00 0.00 O ATOM 32 CB GLU A 3 1.778 6.318 -14.516 1.00 0.00 C ATOM 33 CG GLU A 3 3.065 5.701 -15.038 1.00 0.00 C ATOM 34 CD GLU A 3 4.254 6.633 -14.907 1.00 0.00 C ATOM 35 OE1 GLU A 3 4.235 7.711 -15.539 1.00 0.00 O ATOM 36 OE2 GLU A 3 5.203 6.287 -14.174 1.00 0.00 O ATOM 0 H GLU A 3 0.734 5.712 -16.636 1.00 0.00 H new ATOM 0 HA GLU A 3 0.785 4.477 -14.049 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.560 7.216 -15.094 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.934 6.633 -13.484 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.269 4.779 -14.493 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.935 5.430 -16.086 1.00 0.00 H new ATOM 43 N ASP A 4 -1.512 6.372 -14.691 1.00 0.00 N ATOM 44 CA ASP A 4 -2.744 6.975 -14.275 1.00 0.00 C ATOM 45 C ASP A 4 -3.698 5.841 -14.201 1.00 0.00 C ATOM 46 O ASP A 4 -4.895 5.979 -13.959 1.00 0.00 O ATOM 47 CB ASP A 4 -3.207 7.990 -15.296 1.00 0.00 C ATOM 48 CG ASP A 4 -2.540 9.341 -15.128 1.00 0.00 C ATOM 49 OD1 ASP A 4 -1.367 9.375 -14.700 1.00 0.00 O ATOM 50 OD2 ASP A 4 -3.191 10.365 -15.425 1.00 0.00 O ATOM 0 H ASP A 4 -1.480 6.156 -15.687 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.651 7.507 -13.328 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.002 7.611 -16.297 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.287 8.111 -15.217 1.00 0.00 H new ATOM 55 N LEU A 5 -3.082 4.705 -14.433 1.00 0.00 N ATOM 56 CA LEU A 5 -3.742 3.438 -14.446 1.00 0.00 C ATOM 57 C LEU A 5 -2.885 2.371 -13.827 1.00 0.00 C ATOM 58 O LEU A 5 -3.201 1.183 -13.897 1.00 0.00 O ATOM 59 CB LEU A 5 -4.146 3.048 -15.846 1.00 0.00 C ATOM 60 CG LEU A 5 -5.639 3.198 -16.154 1.00 0.00 C ATOM 61 CD1 LEU A 5 -6.363 4.107 -15.166 1.00 0.00 C ATOM 62 CD2 LEU A 5 -5.785 3.766 -17.525 1.00 0.00 C ATOM 0 H LEU A 5 -2.081 4.645 -14.622 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.647 3.535 -13.846 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.582 3.655 -16.553 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.858 2.011 -16.016 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.091 2.209 -16.075 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.417 4.173 -15.437 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.272 3.697 -14.160 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.918 5.102 -15.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.843 3.880 -17.761 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.297 4.740 -17.569 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.322 3.095 -18.248 1.00 0.00 H new ATOM 74 N GLN A 6 -1.813 2.798 -13.188 1.00 0.00 N ATOM 75 CA GLN A 6 -0.951 1.870 -12.531 1.00 0.00 C ATOM 76 C GLN A 6 0.070 2.579 -11.674 1.00 0.00 C ATOM 77 O GLN A 6 1.248 2.675 -12.016 1.00 0.00 O ATOM 78 CB GLN A 6 -0.260 0.944 -13.532 1.00 0.00 C ATOM 79 CG GLN A 6 -0.817 -0.473 -13.583 1.00 0.00 C ATOM 80 CD GLN A 6 -1.631 -0.869 -12.367 1.00 0.00 C ATOM 81 OE1 GLN A 6 -2.836 -1.085 -12.459 1.00 0.00 O ATOM 82 NE2 GLN A 6 -0.972 -0.981 -11.223 1.00 0.00 N ATOM 0 H GLN A 6 -1.531 3.776 -13.117 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.575 1.258 -11.879 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.336 1.385 -14.526 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.801 0.894 -13.286 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.441 -0.574 -14.471 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.012 -1.172 -13.694 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.030 -0.792 -11.191 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.467 -1.256 -10.374 1.00 0.00 H new ATOM 91 N VAL A 7 -0.407 3.055 -10.549 1.00 0.00 N ATOM 92 CA VAL A 7 0.426 3.746 -9.598 1.00 0.00 C ATOM 93 C VAL A 7 -0.140 3.723 -8.177 1.00 0.00 C ATOM 94 O VAL A 7 0.532 4.176 -7.249 1.00 0.00 O ATOM 95 CB VAL A 7 0.677 5.211 -9.999 1.00 0.00 C ATOM 96 CG1 VAL A 7 1.437 5.291 -11.313 1.00 0.00 C ATOM 97 CG2 VAL A 7 -0.636 5.973 -10.078 1.00 0.00 C ATOM 0 H VAL A 7 -1.384 2.973 -10.268 1.00 0.00 H new ATOM 0 HA VAL A 7 1.368 3.198 -9.608 1.00 0.00 H new ATOM 0 HB VAL A 7 1.294 5.677 -9.231 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.602 6.336 -11.575 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.398 4.787 -11.209 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.857 4.807 -12.099 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.440 7.007 -10.363 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.282 5.508 -10.822 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.128 5.951 -9.106 1.00 0.00 H new ATOM 107 N GLY A 8 -1.356 3.205 -7.983 1.00 0.00 N ATOM 108 CA GLY A 8 -1.907 3.175 -6.638 1.00 0.00 C ATOM 109 C GLY A 8 -2.226 1.773 -6.168 1.00 0.00 C ATOM 110 O GLY A 8 -2.025 1.441 -5.000 1.00 0.00 O ATOM 0 H GLY A 8 -1.953 2.816 -8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.197 3.632 -5.949 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.814 3.779 -6.608 1.00 0.00 H new ATOM 114 N GLN A 9 -2.726 0.949 -7.078 1.00 0.00 N ATOM 115 CA GLN A 9 -3.075 -0.428 -6.753 1.00 0.00 C ATOM 116 C GLN A 9 -3.709 -1.125 -7.951 1.00 0.00 C ATOM 117 O GLN A 9 -3.626 -2.346 -8.085 1.00 0.00 O ATOM 118 CB GLN A 9 -4.031 -0.473 -5.557 1.00 0.00 C ATOM 119 CG GLN A 9 -5.182 0.515 -5.657 1.00 0.00 C ATOM 120 CD GLN A 9 -5.497 1.180 -4.331 1.00 0.00 C ATOM 121 OE1 GLN A 9 -6.649 1.213 -3.899 1.00 0.00 O ATOM 122 NE2 GLN A 9 -4.471 1.715 -3.678 1.00 0.00 N ATOM 0 H GLN A 9 -2.900 1.210 -8.049 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.157 -0.954 -6.491 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.436 -1.481 -5.465 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.468 -0.271 -4.646 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.936 1.280 -6.394 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.070 -0.003 -6.019 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.532 1.664 -4.074 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.622 2.176 -2.781 1.00 0.00 H new ATOM 131 N VAL A 10 -4.348 -0.345 -8.818 1.00 0.00 N ATOM 132 CA VAL A 10 -4.996 -0.899 -9.997 1.00 0.00 C ATOM 133 C VAL A 10 -5.189 0.160 -11.082 1.00 0.00 C ATOM 134 O VAL A 10 -4.909 -0.086 -12.254 1.00 0.00 O ATOM 135 CB VAL A 10 -6.367 -1.523 -9.641 1.00 0.00 C ATOM 136 CG1 VAL A 10 -7.126 -0.645 -8.655 1.00 0.00 C ATOM 137 CG2 VAL A 10 -7.200 -1.757 -10.893 1.00 0.00 C ATOM 0 H VAL A 10 -4.430 0.667 -8.725 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.338 -1.678 -10.381 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.180 -2.487 -9.168 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.086 -1.106 -8.421 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.543 -0.537 -7.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.293 0.337 -9.097 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.158 -2.196 -10.616 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.369 -0.807 -11.400 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.670 -2.436 -11.561 1.00 0.00 H new ATOM 147 N GLU A 11 -5.696 1.324 -10.700 1.00 0.00 N ATOM 148 CA GLU A 11 -5.948 2.381 -11.635 1.00 0.00 C ATOM 149 C GLU A 11 -6.370 3.616 -10.870 1.00 0.00 C ATOM 150 O GLU A 11 -5.976 4.729 -11.205 1.00 0.00 O ATOM 151 CB GLU A 11 -7.042 1.963 -12.582 1.00 0.00 C ATOM 152 CG GLU A 11 -8.287 2.653 -12.192 1.00 0.00 C ATOM 153 CD GLU A 11 -9.459 2.391 -13.117 1.00 0.00 C ATOM 154 OE1 GLU A 11 -9.259 2.412 -14.350 1.00 0.00 O ATOM 155 OE2 GLU A 11 -10.577 2.164 -12.609 1.00 0.00 O ATOM 0 H GLU A 11 -5.939 1.549 -9.735 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.047 2.597 -12.210 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.773 2.217 -13.607 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.181 0.882 -12.547 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.559 2.344 -11.183 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.099 3.726 -12.157 1.00 0.00 H new ATOM 162 N LEU A 12 -7.196 3.379 -9.835 1.00 0.00 N ATOM 163 CA LEU A 12 -7.728 4.420 -8.981 1.00 0.00 C ATOM 164 C LEU A 12 -7.879 5.746 -9.708 1.00 0.00 C ATOM 165 O LEU A 12 -8.985 6.195 -10.006 1.00 0.00 O ATOM 166 CB LEU A 12 -6.861 4.611 -7.764 1.00 0.00 C ATOM 167 CG LEU A 12 -5.755 3.617 -7.511 1.00 0.00 C ATOM 168 CD1 LEU A 12 -4.707 3.621 -8.617 1.00 0.00 C ATOM 169 CD2 LEU A 12 -5.142 4.022 -6.219 1.00 0.00 C ATOM 0 H LEU A 12 -7.508 2.443 -9.577 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.721 4.090 -8.675 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.410 5.601 -7.829 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.512 4.614 -6.889 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.154 2.603 -7.485 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.933 2.889 -8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.179 3.365 -9.566 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.259 4.612 -8.690 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.328 3.340 -5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.753 5.037 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.895 3.987 -5.432 1.00 0.00 H new ATOM 181 N GLY A 13 -6.741 6.353 -9.989 1.00 0.00 N ATOM 182 CA GLY A 13 -6.708 7.624 -10.684 1.00 0.00 C ATOM 183 C GLY A 13 -7.713 8.624 -10.141 1.00 0.00 C ATOM 184 O GLY A 13 -8.566 9.118 -10.879 1.00 0.00 O ATOM 0 H GLY A 13 -5.823 5.983 -9.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.706 8.047 -10.609 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.905 7.458 -11.743 1.00 0.00 H new ATOM 188 N GLY A 14 -7.611 8.926 -8.851 1.00 0.00 N ATOM 189 CA GLY A 14 -8.522 9.874 -8.239 1.00 0.00 C ATOM 190 C GLY A 14 -7.808 10.861 -7.340 1.00 0.00 C ATOM 191 O GLY A 14 -8.375 11.341 -6.358 1.00 0.00 O ATOM 0 H GLY A 14 -6.914 8.531 -8.219 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.055 10.417 -9.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.270 9.333 -7.659 1.00 0.00 H new ATOM 195 N GLY A 15 -6.558 11.164 -7.675 1.00 0.00 N ATOM 196 CA GLY A 15 -5.784 12.091 -6.887 1.00 0.00 C ATOM 197 C GLY A 15 -4.597 11.420 -6.221 1.00 0.00 C ATOM 198 O GLY A 15 -4.767 10.650 -5.281 1.00 0.00 O ATOM 0 H GLY A 15 -6.070 10.779 -8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.431 12.902 -7.524 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.422 12.539 -6.125 1.00 0.00 H new ATOM 202 N PRO A 16 -3.368 11.697 -6.676 1.00 0.00 N ATOM 203 CA PRO A 16 -2.156 11.119 -6.093 1.00 0.00 C ATOM 204 C PRO A 16 -2.194 11.173 -4.597 1.00 0.00 C ATOM 205 O PRO A 16 -1.869 10.231 -3.875 1.00 0.00 O ATOM 206 CB PRO A 16 -1.037 12.030 -6.617 1.00 0.00 C ATOM 207 CG PRO A 16 -1.722 13.148 -7.340 1.00 0.00 C ATOM 208 CD PRO A 16 -3.045 12.600 -7.774 1.00 0.00 C ATOM 0 HA PRO A 16 -2.029 10.070 -6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.427 12.411 -5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.370 11.485 -7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.851 14.013 -6.690 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.135 13.478 -8.197 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.793 13.384 -7.893 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.978 12.077 -8.728 1.00 0.00 H new ATOM 216 N GLY A 17 -2.624 12.309 -4.195 1.00 0.00 N ATOM 217 CA GLY A 17 -2.786 12.635 -2.791 1.00 0.00 C ATOM 218 C GLY A 17 -4.234 12.525 -2.373 1.00 0.00 C ATOM 219 O GLY A 17 -4.739 13.340 -1.601 1.00 0.00 O ATOM 0 H GLY A 17 -2.884 13.066 -4.827 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.177 11.964 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.426 13.647 -2.605 1.00 0.00 H new ATOM 223 N ALA A 18 -4.903 11.516 -2.913 1.00 0.00 N ATOM 224 CA ALA A 18 -6.285 11.270 -2.650 1.00 0.00 C ATOM 225 C ALA A 18 -6.466 10.356 -1.458 1.00 0.00 C ATOM 226 O ALA A 18 -6.301 10.753 -0.304 1.00 0.00 O ATOM 227 CB ALA A 18 -6.929 10.711 -3.917 1.00 0.00 C ATOM 0 H ALA A 18 -4.481 10.844 -3.554 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.783 12.203 -2.386 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.986 10.517 -3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.828 11.434 -4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.433 9.782 -4.197 1.00 0.00 H new ATOM 233 N GLY A 19 -6.804 9.146 -1.765 1.00 0.00 N ATOM 234 CA GLY A 19 -7.021 8.129 -0.753 1.00 0.00 C ATOM 235 C GLY A 19 -5.750 7.767 -0.012 1.00 0.00 C ATOM 236 O GLY A 19 -5.599 8.088 1.168 1.00 0.00 O ATOM 0 H GLY A 19 -6.941 8.821 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.765 8.484 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.431 7.235 -1.223 1.00 0.00 H new ATOM 240 N SER A 20 -4.835 7.098 -0.703 1.00 0.00 N ATOM 241 CA SER A 20 -3.568 6.692 -0.103 1.00 0.00 C ATOM 242 C SER A 20 -2.409 6.940 -1.063 1.00 0.00 C ATOM 243 O SER A 20 -2.608 7.077 -2.269 1.00 0.00 O ATOM 244 CB SER A 20 -3.617 5.215 0.288 1.00 0.00 C ATOM 245 OG SER A 20 -4.130 5.050 1.598 1.00 0.00 O ATOM 0 H SER A 20 -4.946 6.825 -1.679 1.00 0.00 H new ATOM 0 HA SER A 20 -3.408 7.292 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.239 4.669 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.616 4.787 0.230 1.00 0.00 H new ATOM 0 HG SER A 20 -4.152 4.096 1.823 1.00 0.00 H new ATOM 251 N LEU A 21 -1.198 6.995 -0.518 1.00 0.00 N ATOM 252 CA LEU A 21 -0.007 7.226 -1.328 1.00 0.00 C ATOM 253 C LEU A 21 1.044 6.157 -1.062 1.00 0.00 C ATOM 254 O LEU A 21 1.865 6.277 -0.153 1.00 0.00 O ATOM 255 CB LEU A 21 0.571 8.621 -1.059 1.00 0.00 C ATOM 256 CG LEU A 21 0.144 9.265 0.264 1.00 0.00 C ATOM 257 CD1 LEU A 21 1.069 10.419 0.619 1.00 0.00 C ATOM 258 CD2 LEU A 21 -1.298 9.742 0.182 1.00 0.00 C ATOM 0 H LEU A 21 -1.016 6.883 0.479 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.297 7.169 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.659 8.555 -1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.278 9.281 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 21 0.214 8.515 1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.750 10.864 1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.090 10.050 0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.031 11.171 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.585 10.197 1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.393 10.477 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.950 8.894 -0.026 1.00 0.00 H new ATOM 270 N GLN A 22 0.991 5.105 -1.866 1.00 0.00 N ATOM 271 CA GLN A 22 1.909 3.985 -1.748 1.00 0.00 C ATOM 272 C GLN A 22 3.105 4.057 -2.719 1.00 0.00 C ATOM 273 O GLN A 22 4.076 3.323 -2.533 1.00 0.00 O ATOM 274 CB GLN A 22 1.143 2.699 -2.017 1.00 0.00 C ATOM 275 CG GLN A 22 0.706 2.591 -3.464 1.00 0.00 C ATOM 276 CD GLN A 22 0.945 1.213 -4.045 1.00 0.00 C ATOM 277 OE1 GLN A 22 0.099 0.325 -3.938 1.00 0.00 O ATOM 278 NE2 GLN A 22 2.105 1.026 -4.664 1.00 0.00 N ATOM 0 H GLN A 22 0.310 5.005 -2.618 1.00 0.00 H new ATOM 0 HA GLN A 22 2.318 4.017 -0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.769 1.844 -1.763 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.267 2.656 -1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.354 2.833 -3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.244 3.330 -4.058 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.777 1.790 -4.729 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.324 0.118 -5.074 1.00 0.00 H new ATOM 287 N PRO A 23 3.085 4.918 -3.769 1.00 0.00 N ATOM 288 CA PRO A 23 4.210 4.998 -4.703 1.00 0.00 C ATOM 289 C PRO A 23 5.405 5.612 -4.055 1.00 0.00 C ATOM 290 O PRO A 23 6.563 5.291 -4.322 1.00 0.00 O ATOM 291 CB PRO A 23 3.690 5.901 -5.806 1.00 0.00 C ATOM 292 CG PRO A 23 2.638 6.728 -5.187 1.00 0.00 C ATOM 293 CD PRO A 23 2.018 5.878 -4.130 1.00 0.00 C ATOM 0 HA PRO A 23 4.529 4.018 -5.058 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.488 6.523 -6.211 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.290 5.316 -6.634 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.058 7.638 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.897 7.035 -5.926 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.709 6.473 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.129 5.366 -4.500 1.00 0.00 H new ATOM 301 N LEU A 24 5.054 6.493 -3.197 1.00 0.00 N ATOM 302 CA LEU A 24 5.992 7.252 -2.398 1.00 0.00 C ATOM 303 C LEU A 24 6.217 6.579 -1.048 1.00 0.00 C ATOM 304 O LEU A 24 6.578 7.231 -0.068 1.00 0.00 O ATOM 305 CB LEU A 24 5.477 8.675 -2.197 1.00 0.00 C ATOM 306 CG LEU A 24 3.998 8.783 -1.813 1.00 0.00 C ATOM 307 CD1 LEU A 24 3.826 9.636 -0.564 1.00 0.00 C ATOM 308 CD2 LEU A 24 3.187 9.356 -2.968 1.00 0.00 C ATOM 0 H LEU A 24 4.079 6.728 -3.011 1.00 0.00 H new ATOM 0 HA LEU A 24 6.945 7.290 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.074 9.154 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.639 9.237 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 24 3.628 7.781 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.768 9.699 -0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.372 9.183 0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.215 10.637 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.139 9.426 -2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.561 10.349 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.280 8.704 -3.837 1.00 0.00 H new ATOM 320 N ALA A 25 5.988 5.271 -1.005 1.00 0.00 N ATOM 321 CA ALA A 25 6.150 4.500 0.218 1.00 0.00 C ATOM 322 C ALA A 25 7.473 3.750 0.226 1.00 0.00 C ATOM 323 O ALA A 25 7.901 3.221 -0.801 1.00 0.00 O ATOM 324 CB ALA A 25 4.993 3.518 0.362 1.00 0.00 C ATOM 0 H ALA A 25 5.688 4.721 -1.810 1.00 0.00 H new ATOM 0 HA ALA A 25 6.150 5.191 1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.117 2.942 1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.052 4.067 0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.981 2.842 -0.493 1.00 0.00 H new ATOM 330 N LEU A 26 8.106 3.675 1.393 1.00 0.00 N ATOM 331 CA LEU A 26 9.364 2.949 1.517 1.00 0.00 C ATOM 332 C LEU A 26 9.094 1.457 1.659 1.00 0.00 C ATOM 333 O LEU A 26 10.004 0.651 1.852 1.00 0.00 O ATOM 334 CB LEU A 26 10.180 3.465 2.703 1.00 0.00 C ATOM 335 CG LEU A 26 11.682 3.599 2.447 1.00 0.00 C ATOM 336 CD1 LEU A 26 12.010 4.982 1.906 1.00 0.00 C ATOM 337 CD2 LEU A 26 12.467 3.324 3.721 1.00 0.00 C ATOM 0 H LEU A 26 7.773 4.103 2.257 1.00 0.00 H new ATOM 0 HA LEU A 26 9.949 3.116 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.789 4.439 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.030 2.793 3.548 1.00 0.00 H new ATOM 0 HG LEU A 26 11.971 2.860 1.699 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.083 5.059 1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.476 5.142 0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.706 5.738 2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.534 3.424 3.520 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.174 4.039 4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.256 2.312 4.067 1.00 0.00 H new ATOM 349 N GLU A 27 7.824 1.118 1.539 1.00 0.00 N ATOM 350 CA GLU A 27 7.358 -0.250 1.623 1.00 0.00 C ATOM 351 C GLU A 27 7.627 -0.988 0.318 1.00 0.00 C ATOM 352 O GLU A 27 8.761 -1.041 -0.157 1.00 0.00 O ATOM 353 CB GLU A 27 5.873 -0.259 1.996 1.00 0.00 C ATOM 354 CG GLU A 27 5.376 -1.604 2.507 1.00 0.00 C ATOM 355 CD GLU A 27 4.016 -1.972 1.947 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.205 -1.054 1.703 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.761 -3.180 1.753 1.00 0.00 O ATOM 0 H GLU A 27 7.079 1.795 1.378 1.00 0.00 H new ATOM 0 HA GLU A 27 7.906 -0.778 2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.695 0.498 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.287 0.026 1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.096 -2.378 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.322 -1.578 3.595 1.00 0.00 H new ATOM 364 N GLY A 28 6.586 -1.562 -0.245 1.00 0.00 N ATOM 365 CA GLY A 28 6.717 -2.305 -1.483 1.00 0.00 C ATOM 366 C GLY A 28 7.712 -3.435 -1.348 1.00 0.00 C ATOM 367 O GLY A 28 8.461 -3.735 -2.278 1.00 0.00 O ATOM 0 H GLY A 28 5.639 -1.530 0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.746 -2.707 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.034 -1.633 -2.280 1.00 0.00 H new ATOM 371 N SER A 29 7.731 -4.048 -0.168 1.00 0.00 N ATOM 372 CA SER A 29 8.651 -5.140 0.121 1.00 0.00 C ATOM 373 C SER A 29 10.067 -4.609 0.309 1.00 0.00 C ATOM 374 O SER A 29 11.036 -5.360 0.218 1.00 0.00 O ATOM 375 CB SER A 29 8.620 -6.189 -0.995 1.00 0.00 C ATOM 376 OG SER A 29 8.542 -7.500 -0.461 1.00 0.00 O ATOM 0 H SER A 29 7.115 -3.804 0.607 1.00 0.00 H new ATOM 0 HA SER A 29 8.331 -5.617 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.765 -6.007 -1.646 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.515 -6.096 -1.610 1.00 0.00 H new ATOM 0 HG SER A 29 8.522 -8.151 -1.193 1.00 0.00 H new ATOM 382 N LEU A 30 10.166 -3.295 0.529 1.00 0.00 N ATOM 383 CA LEU A 30 11.444 -2.605 0.693 1.00 0.00 C ATOM 384 C LEU A 30 11.934 -2.240 -0.675 1.00 0.00 C ATOM 385 O LEU A 30 13.102 -2.395 -1.033 1.00 0.00 O ATOM 386 CB LEU A 30 12.468 -3.441 1.462 1.00 0.00 C ATOM 387 CG LEU A 30 12.164 -3.560 2.951 1.00 0.00 C ATOM 388 CD1 LEU A 30 12.114 -2.179 3.580 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.844 -4.283 3.161 1.00 0.00 C ATOM 0 H LEU A 30 9.356 -2.679 0.598 1.00 0.00 H new ATOM 0 HA LEU A 30 11.303 -1.709 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.509 -4.440 1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.455 -2.997 1.336 1.00 0.00 H new ATOM 0 HG LEU A 30 12.955 -4.137 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.896 -2.271 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.076 -1.684 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.334 -1.589 3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.638 -4.362 4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.042 -3.725 2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.903 -5.282 2.728 1.00 0.00 H new ATOM 401 N GLN A 31 10.968 -1.759 -1.428 1.00 0.00 N ATOM 402 CA GLN A 31 11.146 -1.341 -2.791 1.00 0.00 C ATOM 403 C GLN A 31 11.856 -2.414 -3.616 1.00 0.00 C ATOM 404 O GLN A 31 13.102 -2.472 -3.562 1.00 0.00 O ATOM 405 CB GLN A 31 11.911 -0.018 -2.862 1.00 0.00 C ATOM 406 CG GLN A 31 11.008 1.202 -2.930 1.00 0.00 C ATOM 407 CD GLN A 31 11.555 2.378 -2.145 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.564 2.254 -0.822 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 11.967 3.386 -2.719 1.00 0.00 N flip ATOM 410 OXT GLN A 31 11.158 -3.186 -4.305 1.00 0.00 O ATOM 0 H GLN A 31 10.011 -1.647 -1.093 1.00 0.00 H new ATOM 0 HA GLN A 31 10.155 -1.190 -3.218 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.557 0.066 -1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.560 -0.029 -3.738 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.877 1.495 -3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.022 0.941 -2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.942 3.439 -3.737 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.334 4.168 -2.176 1.00 0.00 H new TER 419 GLN A 31