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+ -117:sc= -0.026 (180deg=-1.07) USER MOD Single : A 6 GLN : amide:sc= -2.33! K(o=-2.3!,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.058) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.573 K(o=-0.57,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.209 14.652 -10.596 1.00 0.00 N ATOM 2 CA GLU A 1 -6.996 15.201 -11.260 1.00 0.00 C ATOM 3 C GLU A 1 -6.833 14.633 -12.666 1.00 0.00 C ATOM 4 O GLU A 1 -7.570 13.735 -13.073 1.00 0.00 O ATOM 5 CB GLU A 1 -5.775 14.857 -10.405 1.00 0.00 C ATOM 6 CG GLU A 1 -5.508 15.859 -9.294 1.00 0.00 C ATOM 7 CD GLU A 1 -6.592 15.858 -8.235 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.987 14.759 -7.792 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.047 16.955 -7.850 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.877 15.425 -10.399 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.661 13.954 -11.221 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.938 14.193 -9.703 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.096 16.282 -11.353 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.916 13.869 -9.966 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.897 14.798 -11.048 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.549 15.632 -8.828 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.425 16.858 -9.723 1.00 0.00 H new ATOM 18 N ALA A 2 -5.864 15.165 -13.404 1.00 0.00 N ATOM 19 CA ALA A 2 -5.604 14.714 -14.770 1.00 0.00 C ATOM 20 C ALA A 2 -4.261 14.030 -14.894 1.00 0.00 C ATOM 21 O ALA A 2 -3.897 13.508 -15.939 1.00 0.00 O ATOM 22 CB ALA A 2 -5.666 15.881 -15.717 1.00 0.00 C ATOM 0 H ALA A 2 -5.245 15.909 -13.081 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.374 13.986 -15.027 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.471 15.536 -16.733 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.656 16.334 -15.671 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.916 16.619 -15.434 1.00 0.00 H new ATOM 28 N GLU A 3 -3.544 14.054 -13.814 1.00 0.00 N ATOM 29 CA GLU A 3 -2.224 13.447 -13.733 1.00 0.00 C ATOM 30 C GLU A 3 -2.291 11.970 -13.480 1.00 0.00 C ATOM 31 O GLU A 3 -1.289 11.257 -13.449 1.00 0.00 O ATOM 32 CB GLU A 3 -1.478 14.046 -12.604 1.00 0.00 C ATOM 33 CG GLU A 3 -1.142 15.518 -12.775 1.00 0.00 C ATOM 34 CD GLU A 3 -0.153 16.014 -11.739 1.00 0.00 C ATOM 35 OE1 GLU A 3 0.947 15.430 -11.640 1.00 0.00 O ATOM 36 OE2 GLU A 3 -0.477 16.987 -11.025 1.00 0.00 O ATOM 0 H GLU A 3 -3.849 14.497 -12.947 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.735 13.625 -14.691 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.065 13.925 -11.693 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.551 13.490 -12.463 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.731 15.680 -13.771 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.057 16.106 -12.709 1.00 0.00 H new ATOM 43 N ASP A 4 -3.485 11.542 -13.337 1.00 0.00 N ATOM 44 CA ASP A 4 -3.790 10.152 -13.120 1.00 0.00 C ATOM 45 C ASP A 4 -4.196 9.604 -14.438 1.00 0.00 C ATOM 46 O ASP A 4 -4.580 8.445 -14.600 1.00 0.00 O ATOM 47 CB ASP A 4 -4.919 10.009 -12.121 1.00 0.00 C ATOM 48 CG ASP A 4 -4.461 10.186 -10.687 1.00 0.00 C ATOM 49 OD1 ASP A 4 -3.608 11.064 -10.440 1.00 0.00 O ATOM 50 OD2 ASP A 4 -4.954 9.445 -9.810 1.00 0.00 O ATOM 0 H ASP A 4 -4.306 12.147 -13.365 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.930 9.617 -12.716 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.691 10.745 -12.344 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.375 9.025 -12.233 1.00 0.00 H new ATOM 55 N LEU A 5 -4.115 10.510 -15.369 1.00 0.00 N ATOM 56 CA LEU A 5 -4.476 10.245 -16.727 1.00 0.00 C ATOM 57 C LEU A 5 -3.353 9.563 -17.469 1.00 0.00 C ATOM 58 O LEU A 5 -3.569 8.623 -18.234 1.00 0.00 O ATOM 59 CB LEU A 5 -4.882 11.505 -17.406 1.00 0.00 C ATOM 60 CG LEU A 5 -6.161 12.064 -16.823 1.00 0.00 C ATOM 61 CD1 LEU A 5 -6.669 13.129 -17.718 1.00 0.00 C ATOM 62 CD2 LEU A 5 -7.219 10.980 -16.651 1.00 0.00 C ATOM 0 H LEU A 5 -3.793 11.463 -15.202 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.326 9.563 -16.729 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.085 12.243 -17.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.018 11.318 -18.471 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.945 12.471 -15.835 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.592 13.540 -17.308 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.924 13.921 -17.801 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.866 12.711 -18.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.124 11.418 -16.230 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.447 10.537 -17.621 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.843 10.208 -15.979 1.00 0.00 H new ATOM 74 N GLN A 6 -2.144 10.055 -17.217 1.00 0.00 N ATOM 75 CA GLN A 6 -0.936 9.524 -17.835 1.00 0.00 C ATOM 76 C GLN A 6 0.170 10.571 -17.773 1.00 0.00 C ATOM 77 O GLN A 6 0.448 11.284 -18.735 1.00 0.00 O ATOM 78 CB GLN A 6 -1.229 9.059 -19.273 1.00 0.00 C ATOM 79 CG GLN A 6 -0.096 9.248 -20.269 1.00 0.00 C ATOM 80 CD GLN A 6 -0.366 10.392 -21.230 1.00 0.00 C ATOM 81 OE1 GLN A 6 0.059 10.361 -22.385 1.00 0.00 O ATOM 82 NE2 GLN A 6 -1.075 11.414 -20.753 1.00 0.00 N ATOM 0 H GLN A 6 -1.975 10.833 -16.579 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.592 8.647 -17.286 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.493 8.002 -19.247 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.104 9.597 -19.639 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.832 9.439 -19.730 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.047 8.327 -20.834 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.408 11.398 -19.789 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.285 12.212 -21.352 1.00 0.00 H new ATOM 91 N VAL A 7 0.772 10.668 -16.599 1.00 0.00 N ATOM 92 CA VAL A 7 1.820 11.617 -16.345 1.00 0.00 C ATOM 93 C VAL A 7 3.125 11.234 -17.038 1.00 0.00 C ATOM 94 O VAL A 7 3.966 12.092 -17.309 1.00 0.00 O ATOM 95 CB VAL A 7 2.051 11.776 -14.834 1.00 0.00 C ATOM 96 CG1 VAL A 7 0.922 12.588 -14.234 1.00 0.00 C ATOM 97 CG2 VAL A 7 2.145 10.418 -14.152 1.00 0.00 C ATOM 0 H VAL A 7 0.539 10.083 -15.797 1.00 0.00 H new ATOM 0 HA VAL A 7 1.495 12.571 -16.761 1.00 0.00 H new ATOM 0 HB VAL A 7 2.996 12.296 -14.676 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.085 12.701 -13.162 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.892 13.572 -14.703 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.025 12.076 -14.405 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.309 10.558 -13.083 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.217 9.868 -14.308 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.977 9.855 -14.576 1.00 0.00 H new ATOM 107 N GLY A 8 3.287 9.948 -17.335 1.00 0.00 N ATOM 108 CA GLY A 8 4.494 9.495 -18.007 1.00 0.00 C ATOM 109 C GLY A 8 5.032 8.189 -17.452 1.00 0.00 C ATOM 110 O GLY A 8 6.246 8.007 -17.348 1.00 0.00 O ATOM 0 H GLY A 8 2.610 9.215 -17.124 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.286 9.373 -19.070 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.262 10.264 -17.919 1.00 0.00 H new ATOM 114 N GLN A 9 4.133 7.276 -17.097 1.00 0.00 N ATOM 115 CA GLN A 9 4.529 5.979 -16.551 1.00 0.00 C ATOM 116 C GLN A 9 5.151 6.136 -15.167 1.00 0.00 C ATOM 117 O GLN A 9 5.756 5.202 -14.638 1.00 0.00 O ATOM 118 CB GLN A 9 5.516 5.282 -17.490 1.00 0.00 C ATOM 119 CG GLN A 9 5.081 5.293 -18.947 1.00 0.00 C ATOM 120 CD GLN A 9 4.565 3.947 -19.411 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.459 3.842 -19.944 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.363 2.906 -19.210 1.00 0.00 N ATOM 0 H GLN A 9 3.125 7.409 -17.177 1.00 0.00 H new ATOM 0 HA GLN A 9 3.632 5.366 -16.459 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.489 5.767 -17.406 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.646 4.249 -17.166 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.302 6.043 -19.084 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.923 5.590 -19.572 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.271 3.038 -18.765 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.068 1.974 -19.501 1.00 0.00 H new ATOM 131 N VAL A 10 4.995 7.319 -14.586 1.00 0.00 N ATOM 132 CA VAL A 10 5.539 7.600 -13.262 1.00 0.00 C ATOM 133 C VAL A 10 4.549 7.214 -12.165 1.00 0.00 C ATOM 134 O VAL A 10 4.936 7.047 -11.008 1.00 0.00 O ATOM 135 CB VAL A 10 5.951 9.093 -13.100 1.00 0.00 C ATOM 136 CG1 VAL A 10 5.554 9.916 -14.316 1.00 0.00 C ATOM 137 CG2 VAL A 10 5.357 9.703 -11.836 1.00 0.00 C ATOM 0 H VAL A 10 4.496 8.100 -15.011 1.00 0.00 H new ATOM 0 HA VAL A 10 6.437 6.991 -13.161 1.00 0.00 H new ATOM 0 HB VAL A 10 7.037 9.114 -13.012 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.857 10.953 -14.168 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.047 9.517 -15.202 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.473 9.869 -14.450 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.665 10.745 -11.755 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.269 9.649 -11.882 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.711 9.152 -10.965 1.00 0.00 H new ATOM 147 N GLU A 11 3.270 7.094 -12.517 1.00 0.00 N ATOM 148 CA GLU A 11 2.254 6.757 -11.553 1.00 0.00 C ATOM 149 C GLU A 11 1.011 6.304 -12.283 1.00 0.00 C ATOM 150 O GLU A 11 0.341 5.368 -11.853 1.00 0.00 O ATOM 151 CB GLU A 11 1.942 7.958 -10.696 1.00 0.00 C ATOM 152 CG GLU A 11 0.654 8.536 -11.129 1.00 0.00 C ATOM 153 CD GLU A 11 0.228 9.760 -10.342 1.00 0.00 C ATOM 154 OE1 GLU A 11 0.710 10.867 -10.659 1.00 0.00 O ATOM 155 OE2 GLU A 11 -0.587 9.610 -9.407 1.00 0.00 O ATOM 0 H GLU A 11 2.924 7.228 -13.467 1.00 0.00 H new ATOM 0 HA GLU A 11 2.611 5.953 -10.910 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.891 7.668 -9.646 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.736 8.700 -10.784 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.724 8.802 -12.184 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.121 7.774 -11.043 1.00 0.00 H new ATOM 162 N LEU A 12 0.729 6.982 -13.402 1.00 0.00 N ATOM 163 CA LEU A 12 -0.407 6.686 -14.238 1.00 0.00 C ATOM 164 C LEU A 12 -1.612 6.210 -13.438 1.00 0.00 C ATOM 165 O LEU A 12 -2.603 6.923 -13.284 1.00 0.00 O ATOM 166 CB LEU A 12 -0.046 5.651 -15.267 1.00 0.00 C ATOM 167 CG LEU A 12 1.405 5.261 -15.425 1.00 0.00 C ATOM 168 CD1 LEU A 12 1.973 4.578 -14.189 1.00 0.00 C ATOM 169 CD2 LEU A 12 1.441 4.326 -16.579 1.00 0.00 C ATOM 0 H LEU A 12 1.298 7.757 -13.743 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.685 7.618 -14.731 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.608 4.746 -15.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.399 6.009 -16.234 1.00 0.00 H new ATOM 0 HG LEU A 12 2.016 6.151 -15.577 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.018 4.322 -14.363 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.902 5.252 -13.336 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.406 3.670 -13.982 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.467 4.001 -16.752 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.817 3.459 -16.364 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.066 4.832 -17.469 1.00 0.00 H new ATOM 181 N GLY A 13 -1.499 4.993 -12.933 1.00 0.00 N ATOM 182 CA GLY A 13 -2.555 4.403 -12.148 1.00 0.00 C ATOM 183 C GLY A 13 -3.497 3.551 -12.977 1.00 0.00 C ATOM 184 O GLY A 13 -4.092 2.599 -12.470 1.00 0.00 O ATOM 0 H GLY A 13 -0.681 4.397 -13.057 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.117 3.791 -11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.123 5.194 -11.659 1.00 0.00 H new ATOM 188 N GLY A 14 -3.634 3.891 -14.255 1.00 0.00 N ATOM 189 CA GLY A 14 -4.512 3.137 -15.132 1.00 0.00 C ATOM 190 C GLY A 14 -5.978 3.426 -14.875 1.00 0.00 C ATOM 191 O GLY A 14 -6.672 3.961 -15.739 1.00 0.00 O ATOM 0 H GLY A 14 -3.154 4.674 -14.699 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.275 3.374 -16.169 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.326 2.071 -14.998 1.00 0.00 H new ATOM 195 N GLY A 15 -6.450 3.070 -13.684 1.00 0.00 N ATOM 196 CA GLY A 15 -7.840 3.303 -13.339 1.00 0.00 C ATOM 197 C GLY A 15 -8.243 2.615 -12.048 1.00 0.00 C ATOM 198 O GLY A 15 -8.716 3.268 -11.118 1.00 0.00 O ATOM 0 H GLY A 15 -5.895 2.625 -12.953 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.012 4.375 -13.244 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.476 2.948 -14.150 1.00 0.00 H new ATOM 202 N PRO A 16 -8.067 1.285 -11.958 1.00 0.00 N ATOM 203 CA PRO A 16 -8.421 0.519 -10.761 1.00 0.00 C ATOM 204 C PRO A 16 -7.556 0.872 -9.582 1.00 0.00 C ATOM 205 O PRO A 16 -8.024 1.257 -8.511 1.00 0.00 O ATOM 206 CB PRO A 16 -8.194 -0.943 -11.170 1.00 0.00 C ATOM 207 CG PRO A 16 -8.052 -0.929 -12.656 1.00 0.00 C ATOM 208 CD PRO A 16 -7.514 0.425 -13.014 1.00 0.00 C ATOM 0 HA PRO A 16 -9.443 0.725 -10.443 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.301 -1.348 -10.695 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.031 -1.570 -10.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.376 -1.717 -12.990 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.012 -1.106 -13.140 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.424 0.439 -13.018 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.840 0.741 -14.005 1.00 0.00 H new ATOM 216 N GLY A 17 -6.297 0.744 -9.831 1.00 0.00 N ATOM 217 CA GLY A 17 -5.281 1.051 -8.841 1.00 0.00 C ATOM 218 C GLY A 17 -4.806 2.483 -8.964 1.00 0.00 C ATOM 219 O GLY A 17 -3.774 2.860 -8.409 1.00 0.00 O ATOM 0 H GLY A 17 -5.926 0.423 -10.725 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.682 0.884 -7.841 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.436 0.374 -8.963 1.00 0.00 H new ATOM 223 N ALA A 18 -5.567 3.274 -9.714 1.00 0.00 N ATOM 224 CA ALA A 18 -5.255 4.664 -9.952 1.00 0.00 C ATOM 225 C ALA A 18 -5.611 5.545 -8.779 1.00 0.00 C ATOM 226 O ALA A 18 -5.325 6.741 -8.745 1.00 0.00 O ATOM 227 CB ALA A 18 -5.980 5.115 -11.190 1.00 0.00 C ATOM 0 H ALA A 18 -6.421 2.959 -10.173 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.177 4.755 -10.089 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.754 6.164 -11.382 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.659 4.513 -12.040 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.054 4.996 -11.046 1.00 0.00 H new ATOM 233 N GLY A 19 -6.235 4.916 -7.842 1.00 0.00 N ATOM 234 CA GLY A 19 -6.670 5.579 -6.626 1.00 0.00 C ATOM 235 C GLY A 19 -5.833 5.193 -5.422 1.00 0.00 C ATOM 236 O GLY A 19 -5.721 5.959 -4.465 1.00 0.00 O ATOM 0 H GLY A 19 -6.466 3.923 -7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.621 6.659 -6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.714 5.330 -6.434 1.00 0.00 H new ATOM 240 N SER A 20 -5.248 4.000 -5.468 1.00 0.00 N ATOM 241 CA SER A 20 -4.419 3.513 -4.371 1.00 0.00 C ATOM 242 C SER A 20 -3.006 4.083 -4.458 1.00 0.00 C ATOM 243 O SER A 20 -2.394 4.091 -5.525 1.00 0.00 O ATOM 244 CB SER A 20 -4.366 1.984 -4.384 1.00 0.00 C ATOM 245 OG SER A 20 -4.096 1.495 -5.686 1.00 0.00 O ATOM 0 H SER A 20 -5.333 3.353 -6.252 1.00 0.00 H new ATOM 0 HA SER A 20 -4.868 3.847 -3.436 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.596 1.638 -3.695 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.315 1.581 -4.030 1.00 0.00 H new ATOM 0 HG SER A 20 -4.066 0.516 -5.668 1.00 0.00 H new ATOM 251 N LEU A 21 -2.495 4.555 -3.325 1.00 0.00 N ATOM 252 CA LEU A 21 -1.153 5.125 -3.272 1.00 0.00 C ATOM 253 C LEU A 21 -0.115 4.037 -3.029 1.00 0.00 C ATOM 254 O LEU A 21 -0.372 2.872 -3.320 1.00 0.00 O ATOM 255 CB LEU A 21 -1.078 6.196 -2.180 1.00 0.00 C ATOM 256 CG LEU A 21 -2.300 7.111 -2.084 1.00 0.00 C ATOM 257 CD1 LEU A 21 -3.288 6.575 -1.058 1.00 0.00 C ATOM 258 CD2 LEU A 21 -1.879 8.530 -1.730 1.00 0.00 C ATOM 0 H LEU A 21 -2.989 4.554 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.935 5.591 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.936 5.703 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.196 6.811 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.791 7.132 -3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.151 7.238 -1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.615 5.578 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.807 6.524 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.762 9.166 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.363 8.528 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.210 8.914 -2.500 1.00 0.00 H new ATOM 270 N GLN A 22 1.055 4.436 -2.503 1.00 0.00 N ATOM 271 CA GLN A 22 2.172 3.525 -2.211 1.00 0.00 C ATOM 272 C GLN A 22 3.448 3.884 -2.990 1.00 0.00 C ATOM 273 O GLN A 22 4.541 3.503 -2.573 1.00 0.00 O ATOM 274 CB GLN A 22 1.823 2.060 -2.491 1.00 0.00 C ATOM 275 CG GLN A 22 1.914 1.693 -3.965 1.00 0.00 C ATOM 276 CD GLN A 22 2.880 0.553 -4.220 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.044 0.775 -4.552 1.00 0.00 O ATOM 278 NE2 GLN A 22 2.404 -0.676 -4.065 1.00 0.00 N ATOM 0 H GLN A 22 1.253 5.408 -2.267 1.00 0.00 H new ATOM 0 HA GLN A 22 2.361 3.649 -1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.495 1.418 -1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.812 1.860 -2.135 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.925 1.415 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.229 2.567 -4.535 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.432 -0.815 -3.789 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.010 -1.481 -4.222 1.00 0.00 H new ATOM 287 N PRO A 23 3.361 4.622 -4.126 1.00 0.00 N ATOM 288 CA PRO A 23 4.555 4.991 -4.890 1.00 0.00 C ATOM 289 C PRO A 23 5.503 5.747 -4.026 1.00 0.00 C ATOM 290 O PRO A 23 6.727 5.620 -4.075 1.00 0.00 O ATOM 291 CB PRO A 23 4.012 5.907 -5.978 1.00 0.00 C ATOM 292 CG PRO A 23 2.590 5.545 -6.112 1.00 0.00 C ATOM 293 CD PRO A 23 2.142 5.177 -4.742 1.00 0.00 C ATOM 0 HA PRO A 23 5.094 4.127 -5.280 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.127 6.956 -5.704 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.546 5.762 -6.917 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.008 6.379 -6.504 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.461 4.713 -6.804 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.772 6.043 -4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.334 4.446 -4.765 1.00 0.00 H new ATOM 301 N LEU A 24 4.857 6.516 -3.232 1.00 0.00 N ATOM 302 CA LEU A 24 5.489 7.374 -2.249 1.00 0.00 C ATOM 303 C LEU A 24 5.586 6.655 -0.907 1.00 0.00 C ATOM 304 O LEU A 24 5.353 7.245 0.147 1.00 0.00 O ATOM 305 CB LEU A 24 4.708 8.681 -2.090 1.00 0.00 C ATOM 306 CG LEU A 24 3.195 8.575 -2.301 1.00 0.00 C ATOM 307 CD1 LEU A 24 2.464 9.595 -1.442 1.00 0.00 C ATOM 308 CD2 LEU A 24 2.849 8.764 -3.770 1.00 0.00 C ATOM 0 H LEU A 24 3.839 6.582 -3.233 1.00 0.00 H new ATOM 0 HA LEU A 24 6.494 7.612 -2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.891 9.074 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.106 9.410 -2.796 1.00 0.00 H new ATOM 0 HG LEU A 24 2.872 7.579 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.390 9.505 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.688 9.413 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.789 10.599 -1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.770 8.686 -3.903 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.185 9.747 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.344 7.995 -4.362 1.00 0.00 H new ATOM 320 N ALA A 25 5.924 5.370 -0.961 1.00 0.00 N ATOM 321 CA ALA A 25 6.041 4.554 0.239 1.00 0.00 C ATOM 322 C ALA A 25 7.388 3.847 0.296 1.00 0.00 C ATOM 323 O ALA A 25 7.909 3.408 -0.729 1.00 0.00 O ATOM 324 CB ALA A 25 4.916 3.527 0.279 1.00 0.00 C ATOM 0 H ALA A 25 6.122 4.871 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 25 5.966 5.212 1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.010 2.920 1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.955 4.041 0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.978 2.885 -0.600 1.00 0.00 H new ATOM 330 N LEU A 26 7.933 3.707 1.500 1.00 0.00 N ATOM 331 CA LEU A 26 9.202 3.010 1.671 1.00 0.00 C ATOM 332 C LEU A 26 8.964 1.508 1.750 1.00 0.00 C ATOM 333 O LEU A 26 9.877 0.722 1.998 1.00 0.00 O ATOM 334 CB LEU A 26 9.936 3.505 2.919 1.00 0.00 C ATOM 335 CG LEU A 26 10.879 4.690 2.688 1.00 0.00 C ATOM 336 CD1 LEU A 26 10.374 5.927 3.413 1.00 0.00 C ATOM 337 CD2 LEU A 26 12.291 4.346 3.138 1.00 0.00 C ATOM 0 H LEU A 26 7.521 4.063 2.363 1.00 0.00 H new ATOM 0 HA LEU A 26 9.832 3.223 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.197 3.789 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.511 2.678 3.336 1.00 0.00 H new ATOM 0 HG LEU A 26 10.902 4.905 1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.058 6.757 3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.383 6.188 3.041 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.318 5.725 4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.946 5.200 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.285 4.102 4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.655 3.489 2.571 1.00 0.00 H new ATOM 349 N GLU A 27 7.718 1.137 1.514 1.00 0.00 N ATOM 350 CA GLU A 27 7.287 -0.245 1.523 1.00 0.00 C ATOM 351 C GLU A 27 7.686 -0.939 0.228 1.00 0.00 C ATOM 352 O GLU A 27 8.862 -0.977 -0.134 1.00 0.00 O ATOM 353 CB GLU A 27 5.777 -0.305 1.770 1.00 0.00 C ATOM 354 CG GLU A 27 5.279 -1.680 2.191 1.00 0.00 C ATOM 355 CD GLU A 27 4.987 -1.764 3.677 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.678 -1.076 4.457 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.069 -2.519 4.060 1.00 0.00 O ATOM 0 H GLU A 27 6.969 1.798 1.308 1.00 0.00 H new ATOM 0 HA GLU A 27 7.783 -0.780 2.333 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.515 0.418 2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.257 -0.003 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.375 -1.922 1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.026 -2.429 1.928 1.00 0.00 H new ATOM 364 N GLY A 28 6.707 -1.494 -0.452 1.00 0.00 N ATOM 365 CA GLY A 28 6.963 -2.196 -1.695 1.00 0.00 C ATOM 366 C GLY A 28 7.930 -3.340 -1.494 1.00 0.00 C ATOM 367 O GLY A 28 8.761 -3.627 -2.357 1.00 0.00 O ATOM 0 H GLY A 28 5.728 -1.474 -0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.025 -2.577 -2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.368 -1.501 -2.430 1.00 0.00 H new ATOM 371 N SER A 29 7.831 -3.981 -0.334 1.00 0.00 N ATOM 372 CA SER A 29 8.708 -5.090 0.016 1.00 0.00 C ATOM 373 C SER A 29 10.097 -4.578 0.378 1.00 0.00 C ATOM 374 O SER A 29 11.068 -5.333 0.363 1.00 0.00 O ATOM 375 CB SER A 29 8.799 -6.098 -1.133 1.00 0.00 C ATOM 376 OG SER A 29 8.838 -7.428 -0.644 1.00 0.00 O ATOM 0 H SER A 29 7.146 -3.748 0.384 1.00 0.00 H new ATOM 0 HA SER A 29 8.283 -5.596 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.943 -5.976 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.692 -5.899 -1.726 1.00 0.00 H new ATOM 0 HG SER A 29 8.894 -8.052 -1.398 1.00 0.00 H new ATOM 382 N LEU A 30 10.177 -3.275 0.660 1.00 0.00 N ATOM 383 CA LEU A 30 11.432 -2.602 0.989 1.00 0.00 C ATOM 384 C LEU A 30 12.069 -2.186 -0.302 1.00 0.00 C ATOM 385 O LEU A 30 13.267 -2.340 -0.539 1.00 0.00 O ATOM 386 CB LEU A 30 12.363 -3.477 1.830 1.00 0.00 C ATOM 387 CG LEU A 30 11.901 -3.651 3.272 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.798 -2.294 3.948 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.558 -4.362 3.311 1.00 0.00 C ATOM 0 H LEU A 30 9.367 -2.655 0.666 1.00 0.00 H new ATOM 0 HA LEU A 30 11.230 -1.729 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.445 -4.458 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.361 -3.038 1.828 1.00 0.00 H new ATOM 0 HG LEU A 30 12.631 -4.258 3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.467 -2.425 4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.774 -1.808 3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.079 -1.674 3.412 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.239 -4.480 4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.819 -3.773 2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.652 -5.343 2.846 1.00 0.00 H new ATOM 401 N GLN A 31 11.192 -1.663 -1.132 1.00 0.00 N ATOM 402 CA GLN A 31 11.519 -1.191 -2.450 1.00 0.00 C ATOM 403 C GLN A 31 12.306 -2.235 -3.238 1.00 0.00 C ATOM 404 O GLN A 31 12.890 -1.872 -4.281 1.00 0.00 O ATOM 405 CB GLN A 31 12.294 0.125 -2.381 1.00 0.00 C ATOM 406 CG GLN A 31 11.488 1.276 -1.797 1.00 0.00 C ATOM 407 CD GLN A 31 10.333 1.689 -2.688 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.181 1.726 -2.253 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.634 2.001 -3.943 1.00 0.00 N ATOM 410 OXT GLN A 31 12.333 -3.406 -2.804 1.00 0.00 O ATOM 0 H GLN A 31 10.206 -1.554 -0.897 1.00 0.00 H new ATOM 0 HA GLN A 31 10.581 -1.012 -2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.191 -0.022 -1.779 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.624 0.396 -3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.103 0.986 -0.820 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.145 2.132 -1.639 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.602 1.957 -4.261 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.897 2.285 -4.589 1.00 0.00 H new TER 419 GLN A 31