USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 GLN : amide:sc= -0.975 K(o=-5.7,f=-8.8!) USER MOD Set 1.2: A 22 GLN : amide:sc= -4.77! C(o=-5.7!,f=-2.9!) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.551 X(o=-0.55,f=-0.084) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.064 -21.162 -14.573 1.00 0.00 N ATOM 2 CA GLU A 1 -0.563 -20.391 -13.467 1.00 0.00 C ATOM 3 C GLU A 1 0.227 -19.122 -13.163 1.00 0.00 C ATOM 4 O GLU A 1 0.920 -19.036 -12.149 1.00 0.00 O ATOM 5 CB GLU A 1 -0.630 -21.285 -12.227 1.00 0.00 C ATOM 6 CG GLU A 1 -1.982 -21.951 -12.031 1.00 0.00 C ATOM 7 CD GLU A 1 -2.783 -21.326 -10.906 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.455 -20.304 -11.152 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.738 -21.860 -9.777 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.494 -22.020 -14.758 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.093 -20.576 -15.432 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.032 -21.430 -14.304 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.567 -20.087 -13.765 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.138 -22.055 -12.302 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.397 -20.688 -11.345 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.552 -21.886 -12.958 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.834 -23.010 -11.821 1.00 0.00 H new ATOM 18 N ALA A 2 0.117 -18.137 -14.051 1.00 0.00 N ATOM 19 CA ALA A 2 0.816 -16.872 -13.886 1.00 0.00 C ATOM 20 C ALA A 2 0.173 -15.999 -12.832 1.00 0.00 C ATOM 21 O ALA A 2 0.692 -14.950 -12.450 1.00 0.00 O ATOM 22 CB ALA A 2 0.840 -16.147 -15.197 1.00 0.00 C ATOM 0 H ALA A 2 -0.453 -18.194 -14.895 1.00 0.00 H new ATOM 0 HA ALA A 2 1.831 -17.091 -13.554 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.363 -15.198 -15.078 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.356 -16.755 -15.940 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.182 -15.959 -15.528 1.00 0.00 H new ATOM 28 N GLU A 3 -0.953 -16.450 -12.375 1.00 0.00 N ATOM 29 CA GLU A 3 -1.713 -15.753 -11.352 1.00 0.00 C ATOM 30 C GLU A 3 -1.139 -15.985 -9.987 1.00 0.00 C ATOM 31 O GLU A 3 -1.458 -15.303 -9.015 1.00 0.00 O ATOM 32 CB GLU A 3 -3.119 -16.245 -11.347 1.00 0.00 C ATOM 33 CG GLU A 3 -3.906 -15.916 -12.604 1.00 0.00 C ATOM 34 CD GLU A 3 -3.863 -17.032 -13.629 1.00 0.00 C ATOM 35 OE1 GLU A 3 -4.684 -17.967 -13.523 1.00 0.00 O ATOM 36 OE2 GLU A 3 -3.008 -16.971 -14.538 1.00 0.00 O ATOM 0 H GLU A 3 -1.385 -17.317 -12.695 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.671 -14.689 -11.583 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.112 -17.326 -11.211 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.637 -15.819 -10.488 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.943 -15.714 -12.336 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.508 -15.004 -13.049 1.00 0.00 H new ATOM 43 N ASP A 4 -0.268 -16.928 -9.965 1.00 0.00 N ATOM 44 CA ASP A 4 0.451 -17.305 -8.775 1.00 0.00 C ATOM 45 C ASP A 4 1.811 -16.728 -8.913 1.00 0.00 C ATOM 46 O ASP A 4 2.696 -16.880 -8.070 1.00 0.00 O ATOM 47 CB ASP A 4 0.530 -18.814 -8.662 1.00 0.00 C ATOM 48 CG ASP A 4 -0.760 -19.433 -8.159 1.00 0.00 C ATOM 49 OD1 ASP A 4 -1.835 -18.850 -8.410 1.00 0.00 O ATOM 50 OD2 ASP A 4 -0.695 -20.501 -7.515 1.00 0.00 O ATOM 0 H ASP A 4 -0.020 -17.480 -10.787 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.048 -16.938 -7.878 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.774 -19.235 -9.638 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.343 -19.081 -7.987 1.00 0.00 H new ATOM 55 N LEU A 5 1.935 -16.057 -10.022 1.00 0.00 N ATOM 56 CA LEU A 5 3.158 -15.408 -10.381 1.00 0.00 C ATOM 57 C LEU A 5 3.226 -14.042 -9.741 1.00 0.00 C ATOM 58 O LEU A 5 4.289 -13.570 -9.338 1.00 0.00 O ATOM 59 CB LEU A 5 3.328 -15.319 -11.881 1.00 0.00 C ATOM 60 CG LEU A 5 4.638 -15.922 -12.395 1.00 0.00 C ATOM 61 CD1 LEU A 5 5.296 -16.836 -11.366 1.00 0.00 C ATOM 62 CD2 LEU A 5 4.374 -16.697 -13.653 1.00 0.00 C ATOM 0 H LEU A 5 1.185 -15.946 -10.705 1.00 0.00 H new ATOM 0 HA LEU A 5 3.984 -16.012 -10.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.492 -15.827 -12.362 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.279 -14.272 -12.181 1.00 0.00 H new ATOM 0 HG LEU A 5 5.324 -15.098 -12.592 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.222 -17.239 -11.777 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.517 -16.267 -10.463 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.620 -17.655 -11.122 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.307 -17.126 -14.019 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.664 -17.497 -13.445 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.960 -16.031 -14.410 1.00 0.00 H new ATOM 74 N GLN A 6 2.060 -13.420 -9.646 1.00 0.00 N ATOM 75 CA GLN A 6 1.931 -12.109 -9.053 1.00 0.00 C ATOM 76 C GLN A 6 0.483 -11.838 -8.749 1.00 0.00 C ATOM 77 O GLN A 6 -0.212 -11.113 -9.461 1.00 0.00 O ATOM 78 CB GLN A 6 2.484 -11.031 -9.942 1.00 0.00 C ATOM 79 CG GLN A 6 2.854 -11.516 -11.304 1.00 0.00 C ATOM 80 CD GLN A 6 1.803 -11.182 -12.333 1.00 0.00 C ATOM 81 OE1 GLN A 6 2.091 -10.611 -13.385 1.00 0.00 O ATOM 82 NE2 GLN A 6 0.568 -11.547 -12.019 1.00 0.00 N ATOM 0 H GLN A 6 1.181 -13.815 -9.979 1.00 0.00 H new ATOM 0 HA GLN A 6 2.513 -12.098 -8.132 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.746 -10.234 -10.036 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.364 -10.596 -9.468 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.804 -11.072 -11.600 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.002 -12.596 -11.276 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.385 -12.018 -11.133 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.199 -11.357 -12.664 1.00 0.00 H new ATOM 91 N VAL A 7 0.051 -12.467 -7.699 1.00 0.00 N ATOM 92 CA VAL A 7 -1.313 -12.378 -7.247 1.00 0.00 C ATOM 93 C VAL A 7 -1.716 -10.936 -6.954 1.00 0.00 C ATOM 94 O VAL A 7 -2.903 -10.618 -6.887 1.00 0.00 O ATOM 95 CB VAL A 7 -1.535 -13.248 -5.996 1.00 0.00 C ATOM 96 CG1 VAL A 7 -1.599 -14.713 -6.385 1.00 0.00 C ATOM 97 CG2 VAL A 7 -0.429 -13.021 -4.980 1.00 0.00 C ATOM 0 H VAL A 7 0.640 -13.066 -7.121 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.943 -12.750 -8.054 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.482 -12.961 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.756 -15.320 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.424 -14.869 -7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.663 -15.004 -6.862 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.606 -13.645 -4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.532 -13.282 -5.424 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.418 -11.973 -4.682 1.00 0.00 H new ATOM 107 N GLY A 8 -0.725 -10.059 -6.807 1.00 0.00 N ATOM 108 CA GLY A 8 -1.010 -8.662 -6.556 1.00 0.00 C ATOM 109 C GLY A 8 0.002 -7.750 -7.221 1.00 0.00 C ATOM 110 O GLY A 8 -0.218 -7.277 -8.335 1.00 0.00 O ATOM 0 H GLY A 8 0.266 -10.293 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.009 -8.424 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.012 -8.479 -5.481 1.00 0.00 H new ATOM 114 N GLN A 9 1.117 -7.514 -6.542 1.00 0.00 N ATOM 115 CA GLN A 9 2.170 -6.668 -7.078 1.00 0.00 C ATOM 116 C GLN A 9 3.358 -7.518 -7.515 1.00 0.00 C ATOM 117 O GLN A 9 4.079 -7.164 -8.448 1.00 0.00 O ATOM 118 CB GLN A 9 2.616 -5.628 -6.044 1.00 0.00 C ATOM 119 CG GLN A 9 1.499 -5.155 -5.127 1.00 0.00 C ATOM 120 CD GLN A 9 0.388 -4.448 -5.879 1.00 0.00 C ATOM 121 OE1 GLN A 9 -0.480 -5.089 -6.473 1.00 0.00 O ATOM 122 NE2 GLN A 9 0.410 -3.121 -5.858 1.00 0.00 N ATOM 0 H GLN A 9 1.314 -7.898 -5.618 1.00 0.00 H new ATOM 0 HA GLN A 9 1.774 -6.140 -7.945 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.416 -6.053 -5.437 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.034 -4.767 -6.566 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.085 -6.011 -4.594 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.911 -4.481 -4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.148 -2.631 -5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.312 -2.591 -6.347 1.00 0.00 H new ATOM 131 N VAL A 10 3.546 -8.647 -6.837 1.00 0.00 N ATOM 132 CA VAL A 10 4.636 -9.560 -7.154 1.00 0.00 C ATOM 133 C VAL A 10 4.371 -10.949 -6.568 1.00 0.00 C ATOM 134 O VAL A 10 4.533 -11.959 -7.253 1.00 0.00 O ATOM 135 CB VAL A 10 6.001 -9.022 -6.655 1.00 0.00 C ATOM 136 CG1 VAL A 10 5.861 -8.330 -5.308 1.00 0.00 C ATOM 137 CG2 VAL A 10 7.038 -10.136 -6.580 1.00 0.00 C ATOM 0 H VAL A 10 2.955 -8.950 -6.063 1.00 0.00 H new ATOM 0 HA VAL A 10 4.684 -9.638 -8.240 1.00 0.00 H new ATOM 0 HB VAL A 10 6.347 -8.285 -7.380 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.835 -7.963 -4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.170 -7.492 -5.400 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.477 -9.038 -4.573 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.985 -9.728 -6.227 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.695 -10.907 -5.890 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.177 -10.571 -7.570 1.00 0.00 H new ATOM 147 N GLU A 11 3.974 -10.996 -5.298 1.00 0.00 N ATOM 148 CA GLU A 11 3.703 -12.254 -4.627 1.00 0.00 C ATOM 149 C GLU A 11 2.923 -11.987 -3.352 1.00 0.00 C ATOM 150 O GLU A 11 1.992 -12.714 -3.006 1.00 0.00 O ATOM 151 CB GLU A 11 5.001 -12.937 -4.291 1.00 0.00 C ATOM 152 CG GLU A 11 5.318 -12.671 -2.873 1.00 0.00 C ATOM 153 CD GLU A 11 6.516 -13.436 -2.347 1.00 0.00 C ATOM 154 OE1 GLU A 11 6.526 -14.679 -2.466 1.00 0.00 O ATOM 155 OE2 GLU A 11 7.445 -12.792 -1.814 1.00 0.00 O ATOM 0 H GLU A 11 3.834 -10.170 -4.716 1.00 0.00 H new ATOM 0 HA GLU A 11 3.118 -12.898 -5.284 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.921 -14.010 -4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.800 -12.568 -4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.500 -11.604 -2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.448 -12.920 -2.266 1.00 0.00 H new ATOM 162 N LEU A 12 3.336 -10.915 -2.675 1.00 0.00 N ATOM 163 CA LEU A 12 2.747 -10.442 -1.443 1.00 0.00 C ATOM 164 C LEU A 12 1.304 -10.853 -1.314 1.00 0.00 C ATOM 165 O LEU A 12 0.816 -11.233 -0.249 1.00 0.00 O ATOM 166 CB LEU A 12 2.854 -8.955 -1.486 1.00 0.00 C ATOM 167 CG LEU A 12 2.288 -8.304 -2.728 1.00 0.00 C ATOM 168 CD1 LEU A 12 1.221 -7.314 -2.333 1.00 0.00 C ATOM 169 CD2 LEU A 12 3.398 -7.642 -3.516 1.00 0.00 C ATOM 0 H LEU A 12 4.117 -10.339 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 12 3.264 -10.870 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.343 -8.545 -0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.905 -8.680 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 12 1.832 -9.059 -3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.812 -6.844 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.424 -7.832 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.654 -6.550 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.982 -7.175 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.878 -6.882 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.134 -8.391 -3.807 1.00 0.00 H new ATOM 181 N GLY A 13 0.654 -10.763 -2.439 1.00 0.00 N ATOM 182 CA GLY A 13 -0.751 -11.113 -2.557 1.00 0.00 C ATOM 183 C GLY A 13 -1.601 -10.640 -1.386 1.00 0.00 C ATOM 184 O GLY A 13 -2.659 -11.207 -1.116 1.00 0.00 O ATOM 0 H GLY A 13 1.077 -10.444 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.147 -10.685 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.840 -12.196 -2.645 1.00 0.00 H new ATOM 188 N GLY A 14 -1.141 -9.604 -0.691 1.00 0.00 N ATOM 189 CA GLY A 14 -1.884 -9.084 0.442 1.00 0.00 C ATOM 190 C GLY A 14 -0.979 -8.593 1.557 1.00 0.00 C ATOM 191 O GLY A 14 -1.018 -9.118 2.670 1.00 0.00 O ATOM 0 H GLY A 14 -0.268 -9.116 -0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.521 -8.265 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.542 -9.862 0.829 1.00 0.00 H new ATOM 195 N GLY A 15 -0.166 -7.585 1.260 1.00 0.00 N ATOM 196 CA GLY A 15 0.736 -7.041 2.259 1.00 0.00 C ATOM 197 C GLY A 15 1.075 -5.581 2.010 1.00 0.00 C ATOM 198 O GLY A 15 0.397 -4.690 2.521 1.00 0.00 O ATOM 0 H GLY A 15 -0.115 -7.135 0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.283 -7.141 3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.655 -7.626 2.270 1.00 0.00 H new ATOM 202 N PRO A 16 2.130 -5.303 1.223 1.00 0.00 N ATOM 203 CA PRO A 16 2.550 -3.930 0.915 1.00 0.00 C ATOM 204 C PRO A 16 1.530 -3.186 0.101 1.00 0.00 C ATOM 205 O PRO A 16 1.082 -2.090 0.439 1.00 0.00 O ATOM 206 CB PRO A 16 3.836 -4.107 0.099 1.00 0.00 C ATOM 207 CG PRO A 16 4.253 -5.524 0.305 1.00 0.00 C ATOM 208 CD PRO A 16 2.997 -6.297 0.575 1.00 0.00 C ATOM 0 HA PRO A 16 2.683 -3.345 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.661 -3.900 -0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.611 -3.418 0.435 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.766 -5.910 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.948 -5.607 1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.554 -6.681 -0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.182 -7.154 1.222 1.00 0.00 H new ATOM 216 N GLY A 17 1.187 -3.824 -0.966 1.00 0.00 N ATOM 217 CA GLY A 17 0.211 -3.297 -1.902 1.00 0.00 C ATOM 218 C GLY A 17 -1.198 -3.739 -1.563 1.00 0.00 C ATOM 219 O GLY A 17 -2.113 -3.613 -2.376 1.00 0.00 O ATOM 0 H GLY A 17 1.569 -4.732 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.259 -2.208 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.461 -3.626 -2.910 1.00 0.00 H new ATOM 223 N ALA A 18 -1.360 -4.271 -0.358 1.00 0.00 N ATOM 224 CA ALA A 18 -2.639 -4.752 0.112 1.00 0.00 C ATOM 225 C ALA A 18 -3.622 -3.633 0.360 1.00 0.00 C ATOM 226 O ALA A 18 -4.821 -3.841 0.545 1.00 0.00 O ATOM 227 CB ALA A 18 -2.424 -5.565 1.364 1.00 0.00 C ATOM 0 H ALA A 18 -0.603 -4.378 0.317 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.078 -5.375 -0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.383 -5.933 1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.772 -6.409 1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.962 -4.941 2.128 1.00 0.00 H new ATOM 233 N GLY A 19 -3.078 -2.461 0.359 1.00 0.00 N ATOM 234 CA GLY A 19 -3.845 -1.254 0.578 1.00 0.00 C ATOM 235 C GLY A 19 -3.593 -0.198 -0.484 1.00 0.00 C ATOM 236 O GLY A 19 -4.008 0.951 -0.333 1.00 0.00 O ATOM 0 H GLY A 19 -2.082 -2.300 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.907 -1.501 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.598 -0.844 1.557 1.00 0.00 H new ATOM 240 N SER A 20 -2.909 -0.584 -1.558 1.00 0.00 N ATOM 241 CA SER A 20 -2.604 0.342 -2.643 1.00 0.00 C ATOM 242 C SER A 20 -1.736 1.495 -2.148 1.00 0.00 C ATOM 243 O SER A 20 -2.228 2.599 -1.917 1.00 0.00 O ATOM 244 CB SER A 20 -3.895 0.886 -3.256 1.00 0.00 C ATOM 245 OG SER A 20 -3.747 1.101 -4.649 1.00 0.00 O ATOM 0 H SER A 20 -2.556 -1.531 -1.699 1.00 0.00 H new ATOM 0 HA SER A 20 -2.050 -0.203 -3.407 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.710 0.184 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.167 1.822 -2.767 1.00 0.00 H new ATOM 0 HG SER A 20 -4.586 1.447 -5.018 1.00 0.00 H new ATOM 251 N LEU A 21 -0.443 1.231 -1.988 1.00 0.00 N ATOM 252 CA LEU A 21 0.493 2.248 -1.519 1.00 0.00 C ATOM 253 C LEU A 21 1.868 2.059 -2.155 1.00 0.00 C ATOM 254 O LEU A 21 2.728 1.373 -1.605 1.00 0.00 O ATOM 255 CB LEU A 21 0.613 2.199 0.005 1.00 0.00 C ATOM 256 CG LEU A 21 -0.708 2.327 0.765 1.00 0.00 C ATOM 257 CD1 LEU A 21 -1.293 0.954 1.053 1.00 0.00 C ATOM 258 CD2 LEU A 21 -0.507 3.105 2.057 1.00 0.00 C ATOM 0 H LEU A 21 -0.019 0.322 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 21 0.107 3.223 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.086 1.258 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.279 3.000 0.327 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.413 2.876 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.233 1.065 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.475 0.432 0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.592 0.379 1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.457 3.186 2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.214 2.584 2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.134 4.103 1.827 1.00 0.00 H new ATOM 270 N GLN A 22 2.064 2.668 -3.320 1.00 0.00 N ATOM 271 CA GLN A 22 3.339 2.559 -4.032 1.00 0.00 C ATOM 272 C GLN A 22 4.274 3.724 -3.703 1.00 0.00 C ATOM 273 O GLN A 22 5.277 3.531 -3.015 1.00 0.00 O ATOM 274 CB GLN A 22 3.137 2.439 -5.553 1.00 0.00 C ATOM 275 CG GLN A 22 1.682 2.465 -6.002 1.00 0.00 C ATOM 276 CD GLN A 22 0.888 1.290 -5.464 1.00 0.00 C ATOM 277 OE1 GLN A 22 1.192 0.134 -5.756 1.00 0.00 O ATOM 278 NE2 GLN A 22 -0.136 1.583 -4.671 1.00 0.00 N ATOM 0 H GLN A 22 1.363 3.240 -3.791 1.00 0.00 H new ATOM 0 HA GLN A 22 3.812 1.641 -3.684 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.670 3.254 -6.043 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.593 1.510 -5.895 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.219 3.395 -5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.641 2.459 -7.091 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.352 2.556 -4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.707 0.835 -4.277 1.00 0.00 H new ATOM 287 N PRO A 23 3.974 4.951 -4.168 1.00 0.00 N ATOM 288 CA PRO A 23 4.817 6.111 -3.885 1.00 0.00 C ATOM 289 C PRO A 23 4.641 6.596 -2.480 1.00 0.00 C ATOM 290 O PRO A 23 5.541 7.133 -1.835 1.00 0.00 O ATOM 291 CB PRO A 23 4.300 7.148 -4.861 1.00 0.00 C ATOM 292 CG PRO A 23 2.881 6.808 -5.084 1.00 0.00 C ATOM 293 CD PRO A 23 2.798 5.322 -4.985 1.00 0.00 C ATOM 0 HA PRO A 23 5.879 5.891 -3.988 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.403 8.154 -4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.861 7.122 -5.795 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.243 7.286 -4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.545 7.154 -6.062 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.868 5.005 -4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.832 4.854 -5.969 1.00 0.00 H new ATOM 301 N LEU A 24 3.451 6.380 -2.055 1.00 0.00 N ATOM 302 CA LEU A 24 2.992 6.744 -0.731 1.00 0.00 C ATOM 303 C LEU A 24 3.180 5.585 0.238 1.00 0.00 C ATOM 304 O LEU A 24 2.263 5.218 0.971 1.00 0.00 O ATOM 305 CB LEU A 24 1.521 7.156 -0.779 1.00 0.00 C ATOM 306 CG LEU A 24 0.620 6.269 -1.644 1.00 0.00 C ATOM 307 CD1 LEU A 24 -0.622 5.853 -0.871 1.00 0.00 C ATOM 308 CD2 LEU A 24 0.234 6.988 -2.930 1.00 0.00 C ATOM 0 H LEU A 24 2.733 5.931 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 24 3.585 7.588 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.129 7.161 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.459 8.179 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 24 1.177 5.370 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.249 5.224 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.327 5.296 0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.180 6.741 -0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.406 6.341 -3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.303 7.905 -2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.134 7.233 -3.494 1.00 0.00 H new ATOM 320 N ALA A 25 4.375 5.005 0.228 1.00 0.00 N ATOM 321 CA ALA A 25 4.676 3.879 1.098 1.00 0.00 C ATOM 322 C ALA A 25 6.144 3.488 1.009 1.00 0.00 C ATOM 323 O ALA A 25 6.684 3.317 -0.083 1.00 0.00 O ATOM 324 CB ALA A 25 3.796 2.690 0.726 1.00 0.00 C ATOM 0 H ALA A 25 5.147 5.296 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 25 4.470 4.178 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.025 1.849 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.747 2.964 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.986 2.406 -0.309 1.00 0.00 H new ATOM 330 N LEU A 26 6.783 3.315 2.164 1.00 0.00 N ATOM 331 CA LEU A 26 8.182 2.907 2.195 1.00 0.00 C ATOM 332 C LEU A 26 8.286 1.391 2.091 1.00 0.00 C ATOM 333 O LEU A 26 9.355 0.804 2.260 1.00 0.00 O ATOM 334 CB LEU A 26 8.870 3.405 3.467 1.00 0.00 C ATOM 335 CG LEU A 26 9.355 4.855 3.417 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.248 5.803 3.853 1.00 0.00 C ATOM 337 CD2 LEU A 26 10.588 5.034 4.290 1.00 0.00 C ATOM 0 H LEU A 26 6.358 3.450 3.081 1.00 0.00 H new ATOM 0 HA LEU A 26 8.690 3.355 1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.177 3.298 4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.723 2.760 3.676 1.00 0.00 H new ATOM 0 HG LEU A 26 9.625 5.093 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.611 6.830 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.392 5.693 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.947 5.566 4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.920 6.071 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.344 4.778 5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.385 4.382 3.933 1.00 0.00 H new ATOM 349 N GLU A 27 7.152 0.779 1.793 1.00 0.00 N ATOM 350 CA GLU A 27 7.044 -0.656 1.633 1.00 0.00 C ATOM 351 C GLU A 27 7.567 -1.095 0.279 1.00 0.00 C ATOM 352 O GLU A 27 8.728 -0.872 -0.065 1.00 0.00 O ATOM 353 CB GLU A 27 5.589 -1.091 1.810 1.00 0.00 C ATOM 354 CG GLU A 27 5.040 -0.853 3.199 1.00 0.00 C ATOM 355 CD GLU A 27 4.913 0.618 3.541 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.898 1.199 4.043 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.828 1.191 3.302 1.00 0.00 O ATOM 0 H GLU A 27 6.271 1.274 1.654 1.00 0.00 H new ATOM 0 HA GLU A 27 7.655 -1.135 2.398 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.970 -0.556 1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.507 -2.152 1.575 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.061 -1.326 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.691 -1.335 3.929 1.00 0.00 H new ATOM 364 N GLY A 28 6.695 -1.731 -0.466 1.00 0.00 N ATOM 365 CA GLY A 28 7.050 -2.228 -1.781 1.00 0.00 C ATOM 366 C GLY A 28 8.076 -3.335 -1.690 1.00 0.00 C ATOM 367 O GLY A 28 8.921 -3.491 -2.570 1.00 0.00 O ATOM 0 H GLY A 28 5.732 -1.919 -0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.157 -2.597 -2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.445 -1.412 -2.386 1.00 0.00 H new ATOM 371 N SER A 29 8.007 -4.095 -0.600 1.00 0.00 N ATOM 372 CA SER A 29 8.937 -5.189 -0.355 1.00 0.00 C ATOM 373 C SER A 29 10.286 -4.654 0.109 1.00 0.00 C ATOM 374 O SER A 29 11.291 -5.362 0.067 1.00 0.00 O ATOM 375 CB SER A 29 9.112 -6.050 -1.609 1.00 0.00 C ATOM 376 OG SER A 29 9.159 -7.428 -1.282 1.00 0.00 O ATOM 0 H SER A 29 7.309 -3.970 0.133 1.00 0.00 H new ATOM 0 HA SER A 29 8.519 -5.813 0.435 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.288 -5.865 -2.298 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.029 -5.764 -2.124 1.00 0.00 H new ATOM 0 HG SER A 29 9.270 -7.955 -2.101 1.00 0.00 H new ATOM 382 N LEU A 30 10.295 -3.382 0.512 1.00 0.00 N ATOM 383 CA LEU A 30 11.504 -2.691 0.953 1.00 0.00 C ATOM 384 C LEU A 30 12.181 -2.150 -0.269 1.00 0.00 C ATOM 385 O LEU A 30 13.394 -2.235 -0.458 1.00 0.00 O ATOM 386 CB LEU A 30 12.430 -3.595 1.768 1.00 0.00 C ATOM 387 CG LEU A 30 11.903 -3.910 3.164 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.701 -2.621 3.942 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.595 -4.680 3.070 1.00 0.00 C ATOM 0 H LEU A 30 9.458 -2.800 0.541 1.00 0.00 H new ATOM 0 HA LEU A 30 11.238 -1.878 1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.581 -4.529 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.405 -3.117 1.856 1.00 0.00 H new ATOM 0 HG LEU A 30 12.632 -4.528 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.324 -2.853 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.652 -2.094 4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.982 -1.990 3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.229 -4.899 4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.857 -4.080 2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.760 -5.614 2.532 1.00 0.00 H new ATOM 401 N GLN A 31 11.321 -1.600 -1.099 1.00 0.00 N ATOM 402 CA GLN A 31 11.686 -1.015 -2.359 1.00 0.00 C ATOM 403 C GLN A 31 12.541 -1.968 -3.191 1.00 0.00 C ATOM 404 O GLN A 31 13.756 -2.060 -2.922 1.00 0.00 O ATOM 405 CB GLN A 31 12.412 0.315 -2.155 1.00 0.00 C ATOM 406 CG GLN A 31 11.476 1.490 -1.928 1.00 0.00 C ATOM 407 CD GLN A 31 10.774 1.929 -3.198 1.00 0.00 C ATOM 408 OE1 GLN A 31 11.296 2.740 -3.962 1.00 0.00 O ATOM 409 NE2 GLN A 31 9.581 1.394 -3.430 1.00 0.00 N ATOM 410 OXT GLN A 31 11.985 -2.616 -4.104 1.00 0.00 O ATOM 0 H GLN A 31 10.321 -1.549 -0.905 1.00 0.00 H new ATOM 0 HA GLN A 31 10.764 -0.824 -2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.083 0.226 -1.301 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.032 0.519 -3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.731 1.217 -1.181 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.042 2.328 -1.522 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.185 0.725 -2.770 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.061 1.652 -4.268 1.00 0.00 H new TER 419 GLN A 31