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+ -144:sc= 0.0188 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -2.5 K(o=-2.5,f=-5.4!) USER MOD Single : A 9 GLN : amide:sc= -5.76! C(o=-5.8!,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0.026) USER MOD Single : A 29 SER OG : rot -67:sc= 1.19 USER MOD Single : A 31 GLN : amide:sc= -3.94 K(o=-3.9,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.594 -7.938 -14.148 1.00 0.00 N ATOM 2 CA GLU A 1 12.964 -6.715 -14.907 1.00 0.00 C ATOM 3 C GLU A 1 12.895 -5.474 -14.021 1.00 0.00 C ATOM 4 O GLU A 1 12.436 -5.540 -12.881 1.00 0.00 O ATOM 5 CB GLU A 1 12.008 -6.571 -16.093 1.00 0.00 C ATOM 6 CG GLU A 1 12.683 -6.077 -17.363 1.00 0.00 C ATOM 7 CD GLU A 1 11.751 -6.087 -18.559 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.245 -7.174 -18.909 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.527 -5.007 -19.146 1.00 0.00 O ATOM 0 H1 GLU A 1 13.174 -8.737 -14.473 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.759 -7.780 -13.133 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.589 -8.153 -14.305 1.00 0.00 H new ATOM 0 HA GLU A 1 13.991 -6.809 -15.260 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.541 -7.536 -16.291 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.210 -5.880 -15.823 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.053 -5.064 -17.203 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.550 -6.703 -17.577 1.00 0.00 H new ATOM 18 N ALA A 2 13.353 -4.346 -14.553 1.00 0.00 N ATOM 19 CA ALA A 2 13.342 -3.089 -13.809 1.00 0.00 C ATOM 20 C ALA A 2 12.251 -2.161 -14.289 1.00 0.00 C ATOM 21 O ALA A 2 12.017 -1.088 -13.736 1.00 0.00 O ATOM 22 CB ALA A 2 14.672 -2.404 -13.932 1.00 0.00 C ATOM 0 H ALA A 2 13.736 -4.275 -15.496 1.00 0.00 H new ATOM 0 HA ALA A 2 13.145 -3.330 -12.764 1.00 0.00 H new ATOM 0 HB1 ALA A 2 14.652 -1.468 -13.374 1.00 0.00 H new ATOM 0 HB2 ALA A 2 15.453 -3.050 -13.530 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.878 -2.196 -14.982 1.00 0.00 H new ATOM 28 N GLU A 3 11.600 -2.594 -15.318 1.00 0.00 N ATOM 29 CA GLU A 3 10.512 -1.848 -15.919 1.00 0.00 C ATOM 30 C GLU A 3 9.241 -2.006 -15.140 1.00 0.00 C ATOM 31 O GLU A 3 8.269 -1.270 -15.308 1.00 0.00 O ATOM 32 CB GLU A 3 10.282 -2.355 -17.299 1.00 0.00 C ATOM 33 CG GLU A 3 9.502 -1.409 -18.196 1.00 0.00 C ATOM 34 CD GLU A 3 8.001 -1.550 -18.027 1.00 0.00 C ATOM 35 OE1 GLU A 3 7.461 -2.618 -18.381 1.00 0.00 O ATOM 36 OE2 GLU A 3 7.367 -0.590 -17.538 1.00 0.00 O ATOM 0 H GLU A 3 11.800 -3.482 -15.779 1.00 0.00 H new ATOM 0 HA GLU A 3 10.788 -0.794 -15.927 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.247 -2.562 -17.762 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.747 -3.303 -17.240 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.794 -0.382 -17.976 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.766 -1.600 -19.236 1.00 0.00 H new ATOM 43 N ASP A 4 9.303 -2.947 -14.262 1.00 0.00 N ATOM 44 CA ASP A 4 8.213 -3.244 -13.365 1.00 0.00 C ATOM 45 C ASP A 4 8.591 -2.654 -12.058 1.00 0.00 C ATOM 46 O ASP A 4 7.863 -2.684 -11.065 1.00 0.00 O ATOM 47 CB ASP A 4 8.009 -4.744 -13.239 1.00 0.00 C ATOM 48 CG ASP A 4 7.258 -5.333 -14.418 1.00 0.00 C ATOM 49 OD1 ASP A 4 7.848 -5.421 -15.515 1.00 0.00 O ATOM 50 OD2 ASP A 4 6.079 -5.707 -14.243 1.00 0.00 O ATOM 0 H ASP A 4 10.119 -3.547 -14.136 1.00 0.00 H new ATOM 0 HA ASP A 4 7.273 -2.832 -13.732 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.979 -5.232 -13.151 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.461 -4.956 -12.321 1.00 0.00 H new ATOM 55 N LEU A 5 9.783 -2.132 -12.110 1.00 0.00 N ATOM 56 CA LEU A 5 10.402 -1.512 -10.983 1.00 0.00 C ATOM 57 C LEU A 5 10.164 -0.011 -10.949 1.00 0.00 C ATOM 58 O LEU A 5 10.388 0.642 -9.930 1.00 0.00 O ATOM 59 CB LEU A 5 11.855 -1.851 -10.952 1.00 0.00 C ATOM 60 CG LEU A 5 12.083 -3.311 -10.616 1.00 0.00 C ATOM 61 CD1 LEU A 5 13.519 -3.511 -10.316 1.00 0.00 C ATOM 62 CD2 LEU A 5 11.235 -3.757 -9.431 1.00 0.00 C ATOM 0 H LEU A 5 10.358 -2.127 -12.952 1.00 0.00 H new ATOM 0 HA LEU A 5 9.938 -1.907 -10.079 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.302 -1.626 -11.921 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.359 -1.225 -10.216 1.00 0.00 H new ATOM 0 HG LEU A 5 11.786 -3.916 -11.473 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.697 -4.558 -10.072 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.114 -3.234 -11.186 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.804 -2.888 -9.468 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.427 -4.809 -9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.491 -3.160 -8.555 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.180 -3.621 -9.667 1.00 0.00 H new ATOM 74 N GLN A 6 9.708 0.534 -12.076 1.00 0.00 N ATOM 75 CA GLN A 6 9.441 1.963 -12.175 1.00 0.00 C ATOM 76 C GLN A 6 7.973 2.239 -12.298 1.00 0.00 C ATOM 77 O GLN A 6 7.539 3.258 -12.834 1.00 0.00 O ATOM 78 CB GLN A 6 10.197 2.548 -13.340 1.00 0.00 C ATOM 79 CG GLN A 6 11.635 2.105 -13.356 1.00 0.00 C ATOM 80 CD GLN A 6 12.256 2.123 -11.973 1.00 0.00 C ATOM 81 OE1 GLN A 6 12.631 1.082 -11.432 1.00 0.00 O ATOM 82 NE2 GLN A 6 12.371 3.312 -11.397 1.00 0.00 N ATOM 0 H GLN A 6 9.517 0.008 -12.929 1.00 0.00 H new ATOM 0 HA GLN A 6 9.785 2.439 -11.257 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.715 2.251 -14.271 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.153 3.636 -13.292 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.698 1.098 -13.768 1.00 0.00 H new ATOM 0 HG3 GLN A 6 12.207 2.756 -14.017 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.046 4.148 -11.883 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.784 3.391 -10.468 1.00 0.00 H new ATOM 91 N VAL A 7 7.231 1.314 -11.774 1.00 0.00 N ATOM 92 CA VAL A 7 5.804 1.374 -11.757 1.00 0.00 C ATOM 93 C VAL A 7 5.326 2.389 -10.720 1.00 0.00 C ATOM 94 O VAL A 7 4.487 2.084 -9.872 1.00 0.00 O ATOM 95 CB VAL A 7 5.231 -0.020 -11.459 1.00 0.00 C ATOM 96 CG1 VAL A 7 5.851 -1.034 -12.407 1.00 0.00 C ATOM 97 CG2 VAL A 7 5.502 -0.416 -10.015 1.00 0.00 C ATOM 0 H VAL A 7 7.611 0.475 -11.335 1.00 0.00 H new ATOM 0 HA VAL A 7 5.448 1.698 -12.735 1.00 0.00 H new ATOM 0 HB VAL A 7 4.151 0.002 -11.607 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.446 -2.024 -12.197 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.621 -0.758 -13.436 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.932 -1.048 -12.269 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.088 -1.406 -9.825 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.577 -0.432 -9.838 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.035 0.307 -9.346 1.00 0.00 H new ATOM 107 N GLY A 8 5.879 3.600 -10.792 1.00 0.00 N ATOM 108 CA GLY A 8 5.512 4.645 -9.854 1.00 0.00 C ATOM 109 C GLY A 8 4.192 5.294 -10.217 1.00 0.00 C ATOM 110 O GLY A 8 3.488 5.827 -9.360 1.00 0.00 O ATOM 0 H GLY A 8 6.575 3.874 -11.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.446 4.225 -8.850 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.295 5.403 -9.831 1.00 0.00 H new ATOM 114 N GLN A 9 3.864 5.233 -11.499 1.00 0.00 N ATOM 115 CA GLN A 9 2.625 5.796 -12.022 1.00 0.00 C ATOM 116 C GLN A 9 2.473 5.424 -13.493 1.00 0.00 C ATOM 117 O GLN A 9 1.362 5.231 -13.988 1.00 0.00 O ATOM 118 CB GLN A 9 2.602 7.318 -11.849 1.00 0.00 C ATOM 119 CG GLN A 9 3.807 8.019 -12.452 1.00 0.00 C ATOM 120 CD GLN A 9 3.421 9.193 -13.332 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.994 10.277 -13.227 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.444 8.982 -14.206 1.00 0.00 N ATOM 0 H GLN A 9 4.449 4.791 -12.208 1.00 0.00 H new ATOM 0 HA GLN A 9 1.788 5.382 -11.460 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.696 7.713 -12.308 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.550 7.553 -10.786 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.457 8.369 -11.650 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.382 7.303 -13.039 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.996 8.067 -14.259 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.141 9.735 -14.824 1.00 0.00 H new ATOM 131 N VAL A 10 3.608 5.308 -14.179 1.00 0.00 N ATOM 132 CA VAL A 10 3.628 4.942 -15.586 1.00 0.00 C ATOM 133 C VAL A 10 5.001 4.387 -15.973 1.00 0.00 C ATOM 134 O VAL A 10 5.100 3.319 -16.578 1.00 0.00 O ATOM 135 CB VAL A 10 3.265 6.139 -16.499 1.00 0.00 C ATOM 136 CG1 VAL A 10 3.947 7.418 -16.032 1.00 0.00 C ATOM 137 CG2 VAL A 10 3.621 5.843 -17.949 1.00 0.00 C ATOM 0 H VAL A 10 4.531 5.465 -13.775 1.00 0.00 H new ATOM 0 HA VAL A 10 2.872 4.171 -15.732 1.00 0.00 H new ATOM 0 HB VAL A 10 2.187 6.289 -16.433 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.672 8.239 -16.694 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.630 7.649 -15.015 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.028 7.282 -16.053 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.357 6.699 -18.571 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.691 5.653 -18.029 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.070 4.965 -18.287 1.00 0.00 H new ATOM 147 N GLU A 11 6.056 5.121 -15.625 1.00 0.00 N ATOM 148 CA GLU A 11 7.405 4.728 -15.928 1.00 0.00 C ATOM 149 C GLU A 11 8.351 5.666 -15.201 1.00 0.00 C ATOM 150 O GLU A 11 9.382 5.244 -14.685 1.00 0.00 O ATOM 151 CB GLU A 11 7.646 4.807 -17.412 1.00 0.00 C ATOM 152 CG GLU A 11 8.421 6.029 -17.700 1.00 0.00 C ATOM 153 CD GLU A 11 8.763 6.219 -19.165 1.00 0.00 C ATOM 154 OE1 GLU A 11 9.101 5.217 -19.830 1.00 0.00 O ATOM 155 OE2 GLU A 11 8.693 7.368 -19.647 1.00 0.00 O ATOM 0 H GLU A 11 5.985 6.006 -15.123 1.00 0.00 H new ATOM 0 HA GLU A 11 7.574 3.700 -15.606 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.189 3.926 -17.754 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.697 4.826 -17.949 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.854 6.894 -17.356 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.346 6.003 -17.123 1.00 0.00 H new ATOM 162 N LEU A 12 7.964 6.954 -15.183 1.00 0.00 N ATOM 163 CA LEU A 12 8.721 8.011 -14.550 1.00 0.00 C ATOM 164 C LEU A 12 10.220 7.767 -14.604 1.00 0.00 C ATOM 165 O LEU A 12 10.953 8.432 -15.336 1.00 0.00 O ATOM 166 CB LEU A 12 8.293 8.198 -13.118 1.00 0.00 C ATOM 167 CG LEU A 12 7.059 7.474 -12.640 1.00 0.00 C ATOM 168 CD1 LEU A 12 7.221 5.963 -12.671 1.00 0.00 C ATOM 169 CD2 LEU A 12 6.842 7.929 -11.244 1.00 0.00 C ATOM 0 H LEU A 12 7.101 7.279 -15.619 1.00 0.00 H new ATOM 0 HA LEU A 12 8.510 8.919 -15.115 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.124 7.895 -12.481 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.137 9.264 -12.954 1.00 0.00 H new ATOM 0 HG LEU A 12 6.216 7.699 -13.293 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.304 5.491 -12.317 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.425 5.640 -13.692 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.051 5.673 -12.026 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.958 7.440 -10.835 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.711 7.673 -10.638 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.697 9.009 -11.232 1.00 0.00 H new ATOM 181 N GLY A 13 10.656 6.804 -13.812 1.00 0.00 N ATOM 182 CA GLY A 13 12.060 6.457 -13.752 1.00 0.00 C ATOM 183 C GLY A 13 12.949 7.660 -13.498 1.00 0.00 C ATOM 184 O GLY A 13 13.959 7.848 -14.177 1.00 0.00 O ATOM 0 H GLY A 13 10.056 6.249 -13.202 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.215 5.722 -12.962 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.354 5.984 -14.689 1.00 0.00 H new ATOM 188 N GLY A 14 12.573 8.476 -12.518 1.00 0.00 N ATOM 189 CA GLY A 14 13.352 9.657 -12.196 1.00 0.00 C ATOM 190 C GLY A 14 14.556 9.341 -11.331 1.00 0.00 C ATOM 191 O GLY A 14 15.562 8.828 -11.820 1.00 0.00 O ATOM 0 H GLY A 14 11.743 8.340 -11.941 1.00 0.00 H new ATOM 0 HA2 GLY A 14 13.686 10.130 -13.119 1.00 0.00 H new ATOM 0 HA3 GLY A 14 12.717 10.377 -11.680 1.00 0.00 H new ATOM 195 N GLY A 15 14.454 9.649 -10.042 1.00 0.00 N ATOM 196 CA GLY A 15 15.550 9.387 -9.129 1.00 0.00 C ATOM 197 C GLY A 15 15.658 10.427 -8.027 1.00 0.00 C ATOM 198 O GLY A 15 15.692 10.077 -6.846 1.00 0.00 O ATOM 0 H GLY A 15 13.632 10.075 -9.614 1.00 0.00 H new ATOM 0 HA2 GLY A 15 15.417 8.402 -8.681 1.00 0.00 H new ATOM 0 HA3 GLY A 15 16.485 9.359 -9.689 1.00 0.00 H new ATOM 202 N PRO A 16 15.725 11.723 -8.379 1.00 0.00 N ATOM 203 CA PRO A 16 15.839 12.797 -7.391 1.00 0.00 C ATOM 204 C PRO A 16 14.577 12.995 -6.596 1.00 0.00 C ATOM 205 O PRO A 16 14.536 12.842 -5.376 1.00 0.00 O ATOM 206 CB PRO A 16 16.152 14.041 -8.224 1.00 0.00 C ATOM 207 CG PRO A 16 15.717 13.730 -9.618 1.00 0.00 C ATOM 208 CD PRO A 16 15.701 12.231 -9.764 1.00 0.00 C ATOM 0 HA PRO A 16 16.604 12.570 -6.648 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.623 14.912 -7.837 1.00 0.00 H new ATOM 0 HB3 PRO A 16 17.216 14.274 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.728 14.145 -9.812 1.00 0.00 H new ATOM 0 HG3 PRO A 16 16.398 14.178 -10.341 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.811 11.894 -10.295 1.00 0.00 H new ATOM 0 HD3 PRO A 16 16.563 11.878 -10.331 1.00 0.00 H new ATOM 216 N GLY A 17 13.565 13.322 -7.327 1.00 0.00 N ATOM 217 CA GLY A 17 12.246 13.545 -6.761 1.00 0.00 C ATOM 218 C GLY A 17 11.438 12.266 -6.722 1.00 0.00 C ATOM 219 O GLY A 17 10.207 12.291 -6.744 1.00 0.00 O ATOM 0 H GLY A 17 13.613 13.446 -8.338 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.344 13.946 -5.752 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.717 14.293 -7.351 1.00 0.00 H new ATOM 223 N ALA A 18 12.148 11.145 -6.683 1.00 0.00 N ATOM 224 CA ALA A 18 11.543 9.835 -6.663 1.00 0.00 C ATOM 225 C ALA A 18 11.108 9.416 -5.279 1.00 0.00 C ATOM 226 O ALA A 18 10.542 8.346 -5.066 1.00 0.00 O ATOM 227 CB ALA A 18 12.528 8.849 -7.221 1.00 0.00 C ATOM 0 H ALA A 18 13.168 11.128 -6.664 1.00 0.00 H new ATOM 0 HA ALA A 18 10.640 9.865 -7.272 1.00 0.00 H new ATOM 0 HB1 ALA A 18 12.088 7.852 -7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.781 9.127 -8.244 1.00 0.00 H new ATOM 0 HB3 ALA A 18 13.431 8.852 -6.610 1.00 0.00 H new ATOM 233 N GLY A 19 11.396 10.284 -4.371 1.00 0.00 N ATOM 234 CA GLY A 19 11.072 10.079 -2.971 1.00 0.00 C ATOM 235 C GLY A 19 9.732 10.676 -2.583 1.00 0.00 C ATOM 236 O GLY A 19 9.563 11.165 -1.467 1.00 0.00 O ATOM 0 H GLY A 19 11.867 11.168 -4.564 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.064 9.010 -2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.854 10.521 -2.354 1.00 0.00 H new ATOM 240 N SER A 20 8.777 10.634 -3.506 1.00 0.00 N ATOM 241 CA SER A 20 7.445 11.172 -3.253 1.00 0.00 C ATOM 242 C SER A 20 6.492 10.811 -4.388 1.00 0.00 C ATOM 243 O SER A 20 5.725 11.650 -4.861 1.00 0.00 O ATOM 244 CB SER A 20 7.509 12.693 -3.086 1.00 0.00 C ATOM 245 OG SER A 20 8.237 13.292 -4.143 1.00 0.00 O ATOM 0 H SER A 20 8.900 10.233 -4.436 1.00 0.00 H new ATOM 0 HA SER A 20 7.068 10.730 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.499 13.102 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.978 12.938 -2.133 1.00 0.00 H new ATOM 0 HG SER A 20 8.262 14.263 -4.014 1.00 0.00 H new ATOM 251 N LEU A 21 6.551 9.558 -4.823 1.00 0.00 N ATOM 252 CA LEU A 21 5.699 9.083 -5.909 1.00 0.00 C ATOM 253 C LEU A 21 4.976 7.797 -5.543 1.00 0.00 C ATOM 254 O LEU A 21 4.205 7.294 -6.348 1.00 0.00 O ATOM 255 CB LEU A 21 6.529 8.877 -7.179 1.00 0.00 C ATOM 256 CG LEU A 21 6.356 9.957 -8.247 1.00 0.00 C ATOM 257 CD1 LEU A 21 7.643 10.143 -9.035 1.00 0.00 C ATOM 258 CD2 LEU A 21 5.205 9.604 -9.177 1.00 0.00 C ATOM 0 H LEU A 21 7.180 8.852 -4.441 1.00 0.00 H new ATOM 0 HA LEU A 21 4.942 9.846 -6.090 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.582 8.826 -6.902 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.267 7.912 -7.614 1.00 0.00 H new ATOM 0 HG LEU A 21 6.122 10.898 -7.750 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.499 10.916 -9.790 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.444 10.441 -8.359 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.910 9.205 -9.522 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.095 10.383 -9.932 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.411 8.652 -9.666 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.283 9.524 -8.601 1.00 0.00 H new ATOM 270 N GLN A 22 5.219 7.282 -4.327 1.00 0.00 N ATOM 271 CA GLN A 22 4.576 6.055 -3.834 1.00 0.00 C ATOM 272 C GLN A 22 5.301 4.741 -4.213 1.00 0.00 C ATOM 273 O GLN A 22 4.906 3.683 -3.723 1.00 0.00 O ATOM 274 CB GLN A 22 3.131 5.971 -4.321 1.00 0.00 C ATOM 275 CG GLN A 22 3.019 5.399 -5.721 1.00 0.00 C ATOM 276 CD GLN A 22 2.226 4.107 -5.772 1.00 0.00 C ATOM 277 OE1 GLN A 22 2.792 3.015 -5.714 1.00 0.00 O ATOM 278 NE2 GLN A 22 0.907 4.223 -5.883 1.00 0.00 N ATOM 0 H GLN A 22 5.865 7.704 -3.660 1.00 0.00 H new ATOM 0 HA GLN A 22 4.625 6.139 -2.748 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.555 5.352 -3.633 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.687 6.966 -4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.546 6.135 -6.371 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.019 5.221 -6.116 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.478 5.147 -5.928 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.323 3.388 -5.923 1.00 0.00 H new ATOM 287 N PRO A 23 6.360 4.741 -5.057 1.00 0.00 N ATOM 288 CA PRO A 23 7.053 3.497 -5.402 1.00 0.00 C ATOM 289 C PRO A 23 7.701 2.915 -4.192 1.00 0.00 C ATOM 290 O PRO A 23 7.943 1.717 -4.052 1.00 0.00 O ATOM 291 CB PRO A 23 8.108 3.938 -6.397 1.00 0.00 C ATOM 292 CG PRO A 23 8.308 5.379 -6.157 1.00 0.00 C ATOM 293 CD PRO A 23 6.989 5.899 -5.705 1.00 0.00 C ATOM 0 HA PRO A 23 6.384 2.734 -5.800 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.036 3.385 -6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.782 3.753 -7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.075 5.547 -5.401 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.638 5.885 -7.064 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.104 6.732 -5.012 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.393 6.261 -6.543 1.00 0.00 H new ATOM 301 N LEU A 24 7.941 3.835 -3.335 1.00 0.00 N ATOM 302 CA LEU A 24 8.548 3.594 -2.043 1.00 0.00 C ATOM 303 C LEU A 24 7.463 3.310 -1.018 1.00 0.00 C ATOM 304 O LEU A 24 7.416 2.232 -0.427 1.00 0.00 O ATOM 305 CB LEU A 24 9.393 4.793 -1.604 1.00 0.00 C ATOM 306 CG LEU A 24 8.828 6.173 -1.962 1.00 0.00 C ATOM 307 CD1 LEU A 24 8.597 7.000 -0.706 1.00 0.00 C ATOM 308 CD2 LEU A 24 9.766 6.901 -2.912 1.00 0.00 C ATOM 0 H LEU A 24 7.720 4.817 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 24 9.207 2.729 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.525 4.744 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.383 4.699 -2.051 1.00 0.00 H new ATOM 0 HG LEU A 24 7.869 6.032 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.196 7.975 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.888 6.486 -0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.542 7.132 -0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.350 7.879 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.738 7.029 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.883 6.318 -3.826 1.00 0.00 H new ATOM 320 N ALA A 25 6.572 4.279 -0.836 1.00 0.00 N ATOM 321 CA ALA A 25 5.460 4.129 0.090 1.00 0.00 C ATOM 322 C ALA A 25 5.916 3.580 1.435 1.00 0.00 C ATOM 323 O ALA A 25 5.167 2.869 2.105 1.00 0.00 O ATOM 324 CB ALA A 25 4.426 3.206 -0.532 1.00 0.00 C ATOM 0 H ALA A 25 6.600 5.177 -1.319 1.00 0.00 H new ATOM 0 HA ALA A 25 5.025 5.111 0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.587 3.086 0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.071 3.636 -1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.877 2.233 -0.727 1.00 0.00 H new ATOM 330 N LEU A 26 7.154 3.889 1.821 1.00 0.00 N ATOM 331 CA LEU A 26 7.697 3.391 3.082 1.00 0.00 C ATOM 332 C LEU A 26 7.433 1.893 3.193 1.00 0.00 C ATOM 333 O LEU A 26 7.241 1.355 4.283 1.00 0.00 O ATOM 334 CB LEU A 26 7.067 4.131 4.266 1.00 0.00 C ATOM 335 CG LEU A 26 8.064 4.757 5.243 1.00 0.00 C ATOM 336 CD1 LEU A 26 7.505 6.046 5.823 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.408 3.776 6.354 1.00 0.00 C ATOM 0 H LEU A 26 7.793 4.476 1.284 1.00 0.00 H new ATOM 0 HA LEU A 26 8.772 3.569 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.418 4.917 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.433 3.434 4.814 1.00 0.00 H new ATOM 0 HG LEU A 26 8.978 4.994 4.698 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.228 6.477 6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.309 6.753 5.017 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.577 5.834 6.353 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.118 4.238 7.040 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.501 3.508 6.896 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.851 2.878 5.923 1.00 0.00 H new ATOM 349 N GLU A 27 7.402 1.240 2.035 1.00 0.00 N ATOM 350 CA GLU A 27 7.136 -0.182 1.951 1.00 0.00 C ATOM 351 C GLU A 27 7.489 -0.704 0.562 1.00 0.00 C ATOM 352 O GLU A 27 8.591 -0.469 0.064 1.00 0.00 O ATOM 353 CB GLU A 27 5.673 -0.449 2.308 1.00 0.00 C ATOM 354 CG GLU A 27 5.395 -1.890 2.711 1.00 0.00 C ATOM 355 CD GLU A 27 4.019 -2.359 2.282 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.698 -2.238 1.081 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.261 -2.847 3.146 1.00 0.00 O ATOM 0 H GLU A 27 7.561 1.687 1.132 1.00 0.00 H new ATOM 0 HA GLU A 27 7.761 -0.718 2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.382 0.210 3.126 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.047 -0.193 1.453 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.151 -2.539 2.269 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.486 -1.985 3.793 1.00 0.00 H new ATOM 364 N GLY A 28 6.569 -1.419 -0.046 1.00 0.00 N ATOM 365 CA GLY A 28 6.806 -1.978 -1.362 1.00 0.00 C ATOM 366 C GLY A 28 7.772 -3.140 -1.302 1.00 0.00 C ATOM 367 O GLY A 28 8.514 -3.396 -2.250 1.00 0.00 O ATOM 0 H GLY A 28 5.651 -1.628 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.862 -2.310 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.204 -1.206 -2.021 1.00 0.00 H new ATOM 371 N SER A 29 7.766 -3.836 -0.168 1.00 0.00 N ATOM 372 CA SER A 29 8.649 -4.978 0.052 1.00 0.00 C ATOM 373 C SER A 29 10.065 -4.517 0.373 1.00 0.00 C ATOM 374 O SER A 29 11.007 -5.309 0.331 1.00 0.00 O ATOM 375 CB SER A 29 8.652 -5.911 -1.164 1.00 0.00 C ATOM 376 OG SER A 29 9.681 -5.567 -2.076 1.00 0.00 O ATOM 0 H SER A 29 7.153 -3.626 0.620 1.00 0.00 H new ATOM 0 HA SER A 29 8.267 -5.534 0.908 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.785 -6.941 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.686 -5.860 -1.666 1.00 0.00 H new ATOM 0 HG SER A 29 9.486 -4.693 -2.475 1.00 0.00 H new ATOM 382 N LEU A 30 10.203 -3.223 0.656 1.00 0.00 N ATOM 383 CA LEU A 30 11.493 -2.602 0.952 1.00 0.00 C ATOM 384 C LEU A 30 12.126 -2.243 -0.357 1.00 0.00 C ATOM 385 O LEU A 30 13.312 -2.456 -0.610 1.00 0.00 O ATOM 386 CB LEU A 30 12.397 -3.504 1.794 1.00 0.00 C ATOM 387 CG LEU A 30 11.939 -3.652 3.241 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.872 -2.286 3.904 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.580 -4.330 3.294 1.00 0.00 C ATOM 0 H LEU A 30 9.418 -2.572 0.687 1.00 0.00 H new ATOM 0 HA LEU A 30 11.342 -1.709 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.441 -4.491 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.410 -3.101 1.782 1.00 0.00 H new ATOM 0 HG LEU A 30 12.657 -4.271 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.544 -2.399 4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.859 -1.823 3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.165 -1.655 3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.264 -4.430 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.852 -3.729 2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.648 -5.318 2.839 1.00 0.00 H new ATOM 401 N GLN A 31 11.261 -1.700 -1.184 1.00 0.00 N ATOM 402 CA GLN A 31 11.587 -1.273 -2.515 1.00 0.00 C ATOM 403 C GLN A 31 12.245 -2.395 -3.314 1.00 0.00 C ATOM 404 O GLN A 31 11.540 -3.039 -4.119 1.00 0.00 O ATOM 405 CB GLN A 31 12.488 -0.038 -2.487 1.00 0.00 C ATOM 406 CG GLN A 31 11.780 1.221 -2.014 1.00 0.00 C ATOM 407 CD GLN A 31 11.357 2.116 -3.161 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.774 3.272 -3.249 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.525 1.585 -4.048 1.00 0.00 N ATOM 410 OXT GLN A 31 13.460 -2.620 -3.128 1.00 0.00 O ATOM 0 H GLN A 31 10.284 -1.541 -0.936 1.00 0.00 H new ATOM 0 HA GLN A 31 10.654 -1.008 -3.012 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.338 -0.234 -1.834 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.887 0.133 -3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.902 0.943 -1.432 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.440 1.777 -1.348 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.205 0.623 -3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.205 2.139 -4.843 1.00 0.00 H new TER 419 GLN A 31