USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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+ 175:sc= 0 (180deg=-0.0259) USER MOD Single : A 6 GLN : amide:sc= -0.661 X(o=-0.66,f=-0.19) USER MOD Single : A 9 GLN : amide:sc= -0.0323 K(o=-0.032,f=-3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.145 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.198 F(o=-1.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.819 -6.502 -5.026 1.00 0.00 N ATOM 2 CA GLU A 1 1.178 -7.306 -6.099 1.00 0.00 C ATOM 3 C GLU A 1 -0.327 -7.067 -6.141 1.00 0.00 C ATOM 4 O GLU A 1 -1.112 -8.010 -6.253 1.00 0.00 O ATOM 5 CB GLU A 1 1.474 -8.786 -5.842 1.00 0.00 C ATOM 6 CG GLU A 1 1.775 -9.574 -7.106 1.00 0.00 C ATOM 7 CD GLU A 1 3.190 -10.119 -7.133 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.743 -10.387 -6.045 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.745 -10.278 -8.240 1.00 0.00 O ATOM 0 H1 GLU A 1 2.828 -6.747 -4.964 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.721 -5.490 -5.245 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.357 -6.706 -4.117 1.00 0.00 H new ATOM 0 HA GLU A 1 1.584 -7.005 -7.065 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.323 -8.866 -5.163 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.619 -9.237 -5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.070 -10.401 -7.190 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.620 -8.933 -7.974 1.00 0.00 H new ATOM 18 N ALA A 2 -0.722 -5.796 -6.042 1.00 0.00 N ATOM 19 CA ALA A 2 -2.151 -5.413 -6.060 1.00 0.00 C ATOM 20 C ALA A 2 -2.792 -5.558 -4.701 1.00 0.00 C ATOM 21 O ALA A 2 -3.948 -5.212 -4.493 1.00 0.00 O ATOM 22 CB ALA A 2 -2.911 -6.244 -7.063 1.00 0.00 C ATOM 0 H ALA A 2 -0.080 -5.009 -5.948 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.194 -4.362 -6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.960 -5.947 -7.061 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.492 -6.088 -8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.832 -7.298 -6.797 1.00 0.00 H new ATOM 28 N GLU A 3 -2.020 -6.065 -3.792 1.00 0.00 N ATOM 29 CA GLU A 3 -2.456 -6.265 -2.420 1.00 0.00 C ATOM 30 C GLU A 3 -2.338 -5.009 -1.611 1.00 0.00 C ATOM 31 O GLU A 3 -2.737 -4.933 -0.451 1.00 0.00 O ATOM 32 CB GLU A 3 -1.607 -7.289 -1.768 1.00 0.00 C ATOM 33 CG GLU A 3 -1.708 -8.679 -2.376 1.00 0.00 C ATOM 34 CD GLU A 3 -1.888 -9.761 -1.330 1.00 0.00 C ATOM 35 OE1 GLU A 3 -2.607 -9.516 -0.340 1.00 0.00 O ATOM 36 OE2 GLU A 3 -1.308 -10.854 -1.502 1.00 0.00 O ATOM 0 H GLU A 3 -1.059 -6.358 -3.969 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.500 -6.577 -2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.568 -6.962 -1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.877 -7.348 -0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.547 -8.707 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.808 -8.885 -2.955 1.00 0.00 H new ATOM 43 N ASP A 4 -1.820 -4.040 -2.270 1.00 0.00 N ATOM 44 CA ASP A 4 -1.639 -2.720 -1.720 1.00 0.00 C ATOM 45 C ASP A 4 -2.816 -1.929 -2.146 1.00 0.00 C ATOM 46 O ASP A 4 -2.950 -0.731 -1.896 1.00 0.00 O ATOM 47 CB ASP A 4 -0.370 -2.097 -2.258 1.00 0.00 C ATOM 48 CG ASP A 4 -0.006 -0.804 -1.558 1.00 0.00 C ATOM 49 OD1 ASP A 4 0.311 -0.851 -0.350 1.00 0.00 O ATOM 50 OD2 ASP A 4 -0.037 0.257 -2.215 1.00 0.00 O ATOM 0 H ASP A 4 -1.497 -4.130 -3.233 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.553 -2.752 -0.634 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.451 -2.806 -2.151 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.489 -1.906 -3.325 1.00 0.00 H new ATOM 55 N LEU A 5 -3.661 -2.659 -2.815 1.00 0.00 N ATOM 56 CA LEU A 5 -4.868 -2.121 -3.343 1.00 0.00 C ATOM 57 C LEU A 5 -5.936 -2.094 -2.278 1.00 0.00 C ATOM 58 O LEU A 5 -6.822 -1.239 -2.268 1.00 0.00 O ATOM 59 CB LEU A 5 -5.301 -2.905 -4.530 1.00 0.00 C ATOM 60 CG LEU A 5 -4.329 -2.753 -5.678 1.00 0.00 C ATOM 61 CD1 LEU A 5 -4.930 -3.343 -6.894 1.00 0.00 C ATOM 62 CD2 LEU A 5 -3.980 -1.290 -5.924 1.00 0.00 C ATOM 0 H LEU A 5 -3.525 -3.651 -3.008 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.693 -1.095 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.386 -3.958 -4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.291 -2.575 -4.844 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.404 -3.272 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.237 -3.239 -7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.136 -4.400 -6.722 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.860 -2.826 -7.128 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.279 -1.218 -6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.887 -0.735 -6.164 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.524 -0.869 -5.028 1.00 0.00 H new ATOM 74 N GLN A 6 -5.828 -3.061 -1.377 1.00 0.00 N ATOM 75 CA GLN A 6 -6.757 -3.205 -0.279 1.00 0.00 C ATOM 76 C GLN A 6 -6.044 -3.612 0.998 1.00 0.00 C ATOM 77 O GLN A 6 -6.391 -3.136 2.074 1.00 0.00 O ATOM 78 CB GLN A 6 -7.807 -4.252 -0.619 1.00 0.00 C ATOM 79 CG GLN A 6 -8.521 -4.023 -1.940 1.00 0.00 C ATOM 80 CD GLN A 6 -8.728 -5.313 -2.705 1.00 0.00 C ATOM 81 OE1 GLN A 6 -9.807 -5.569 -3.238 1.00 0.00 O ATOM 82 NE2 GLN A 6 -7.686 -6.133 -2.761 1.00 0.00 N ATOM 0 H GLN A 6 -5.091 -3.766 -1.392 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.234 -2.238 -0.119 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.330 -5.232 -0.643 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.548 -4.278 0.180 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.487 -3.554 -1.753 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.942 -3.329 -2.549 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.811 -5.878 -2.303 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.760 -7.018 -3.262 1.00 0.00 H new ATOM 91 N VAL A 7 -5.075 -4.523 0.865 1.00 0.00 N ATOM 92 CA VAL A 7 -4.307 -5.051 1.995 1.00 0.00 C ATOM 93 C VAL A 7 -5.198 -5.796 2.992 1.00 0.00 C ATOM 94 O VAL A 7 -4.739 -6.719 3.664 1.00 0.00 O ATOM 95 CB VAL A 7 -3.457 -3.974 2.713 1.00 0.00 C ATOM 96 CG1 VAL A 7 -2.462 -3.366 1.745 1.00 0.00 C ATOM 97 CG2 VAL A 7 -4.309 -2.880 3.319 1.00 0.00 C ATOM 0 H VAL A 7 -4.800 -4.917 -0.035 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.607 -5.766 1.563 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.929 -4.471 3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.869 -2.610 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.803 -4.146 1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.997 -2.905 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.667 -2.149 3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.883 -2.388 2.533 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.992 -3.313 4.050 1.00 0.00 H new ATOM 107 N GLY A 8 -6.477 -5.425 3.065 1.00 0.00 N ATOM 108 CA GLY A 8 -7.389 -6.110 3.960 1.00 0.00 C ATOM 109 C GLY A 8 -8.193 -5.169 4.835 1.00 0.00 C ATOM 110 O GLY A 8 -8.424 -5.452 6.011 1.00 0.00 O ATOM 0 H GLY A 8 -6.892 -4.667 2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.073 -6.721 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.821 -6.789 4.596 1.00 0.00 H new ATOM 114 N GLN A 9 -8.616 -4.046 4.266 1.00 0.00 N ATOM 115 CA GLN A 9 -9.397 -3.058 5.005 1.00 0.00 C ATOM 116 C GLN A 9 -8.562 -2.410 6.105 1.00 0.00 C ATOM 117 O GLN A 9 -9.090 -1.707 6.968 1.00 0.00 O ATOM 118 CB GLN A 9 -10.643 -3.708 5.613 1.00 0.00 C ATOM 119 CG GLN A 9 -11.454 -4.517 4.615 1.00 0.00 C ATOM 120 CD GLN A 9 -12.745 -3.830 4.217 1.00 0.00 C ATOM 121 OE1 GLN A 9 -12.749 -2.653 3.855 1.00 0.00 O ATOM 122 NE2 GLN A 9 -13.851 -4.562 4.283 1.00 0.00 N ATOM 0 H GLN A 9 -8.432 -3.796 3.295 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.705 -2.283 4.303 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.340 -4.358 6.434 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.277 -2.931 6.039 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.852 -4.695 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -11.684 -5.492 5.045 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.802 -5.534 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.750 -4.152 4.028 1.00 0.00 H new ATOM 131 N VAL A 10 -7.255 -2.648 6.067 1.00 0.00 N ATOM 132 CA VAL A 10 -6.346 -2.087 7.058 1.00 0.00 C ATOM 133 C VAL A 10 -5.830 -0.718 6.621 1.00 0.00 C ATOM 134 O VAL A 10 -5.342 0.054 7.446 1.00 0.00 O ATOM 135 CB VAL A 10 -5.144 -3.031 7.359 1.00 0.00 C ATOM 136 CG1 VAL A 10 -5.150 -4.245 6.443 1.00 0.00 C ATOM 137 CG2 VAL A 10 -3.813 -2.296 7.246 1.00 0.00 C ATOM 0 H VAL A 10 -6.802 -3.226 5.359 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.923 -1.975 7.976 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.259 -3.374 8.387 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.298 -4.883 6.679 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.074 -4.805 6.587 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.082 -3.918 5.405 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.997 -2.986 7.463 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.698 -1.904 6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.791 -1.472 7.959 1.00 0.00 H new ATOM 147 N GLU A 11 -5.916 -0.422 5.325 1.00 0.00 N ATOM 148 CA GLU A 11 -5.434 0.839 4.816 1.00 0.00 C ATOM 149 C GLU A 11 -6.052 1.096 3.462 1.00 0.00 C ATOM 150 O GLU A 11 -6.422 2.225 3.151 1.00 0.00 O ATOM 151 CB GLU A 11 -3.931 0.802 4.701 1.00 0.00 C ATOM 152 CG GLU A 11 -3.560 0.670 3.278 1.00 0.00 C ATOM 153 CD GLU A 11 -2.066 0.649 3.026 1.00 0.00 C ATOM 154 OE1 GLU A 11 -1.341 -0.003 3.807 1.00 0.00 O ATOM 155 OE2 GLU A 11 -1.619 1.284 2.048 1.00 0.00 O ATOM 0 H GLU A 11 -6.315 -1.042 4.620 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.713 1.641 5.499 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.499 1.711 5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.530 -0.034 5.274 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.997 -0.248 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.000 1.497 2.721 1.00 0.00 H new ATOM 162 N LEU A 12 -6.166 0.022 2.674 1.00 0.00 N ATOM 163 CA LEU A 12 -6.742 0.068 1.355 1.00 0.00 C ATOM 164 C LEU A 12 -6.477 1.386 0.642 1.00 0.00 C ATOM 165 O LEU A 12 -5.703 1.456 -0.313 1.00 0.00 O ATOM 166 CB LEU A 12 -8.225 -0.167 1.425 1.00 0.00 C ATOM 167 CG LEU A 12 -8.830 -0.611 2.737 1.00 0.00 C ATOM 168 CD1 LEU A 12 -8.697 0.435 3.835 1.00 0.00 C ATOM 169 CD2 LEU A 12 -10.266 -0.858 2.445 1.00 0.00 C ATOM 0 H LEU A 12 -5.853 -0.908 2.951 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.261 -0.722 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.720 0.758 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.476 -0.917 0.675 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.311 -1.494 3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.150 0.059 4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.642 0.646 4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.204 1.350 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.771 -1.185 3.354 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.727 0.061 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.354 -1.632 1.683 1.00 0.00 H new ATOM 181 N GLY A 13 -7.141 2.422 1.124 1.00 0.00 N ATOM 182 CA GLY A 13 -7.003 3.738 0.550 1.00 0.00 C ATOM 183 C GLY A 13 -8.002 3.987 -0.561 1.00 0.00 C ATOM 184 O GLY A 13 -8.802 4.920 -0.490 1.00 0.00 O ATOM 0 H GLY A 13 -7.783 2.371 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.135 4.488 1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.992 3.858 0.161 1.00 0.00 H new ATOM 188 N GLY A 14 -7.958 3.149 -1.590 1.00 0.00 N ATOM 189 CA GLY A 14 -8.872 3.295 -2.708 1.00 0.00 C ATOM 190 C GLY A 14 -8.384 4.309 -3.720 1.00 0.00 C ATOM 191 O GLY A 14 -8.345 5.506 -3.438 1.00 0.00 O ATOM 0 H GLY A 14 -7.305 2.370 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.001 2.330 -3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.851 3.598 -2.337 1.00 0.00 H new ATOM 195 N GLY A 15 -8.008 3.830 -4.901 1.00 0.00 N ATOM 196 CA GLY A 15 -7.522 4.713 -5.932 1.00 0.00 C ATOM 197 C GLY A 15 -6.048 4.497 -6.221 1.00 0.00 C ATOM 198 O GLY A 15 -5.196 4.837 -5.405 1.00 0.00 O ATOM 0 H GLY A 15 -8.033 2.843 -5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.097 4.555 -6.845 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.684 5.747 -5.629 1.00 0.00 H new ATOM 202 N PRO A 16 -5.705 3.936 -7.385 1.00 0.00 N ATOM 203 CA PRO A 16 -4.313 3.699 -7.770 1.00 0.00 C ATOM 204 C PRO A 16 -3.463 4.904 -7.514 1.00 0.00 C ATOM 205 O PRO A 16 -2.339 4.849 -7.012 1.00 0.00 O ATOM 206 CB PRO A 16 -4.399 3.439 -9.281 1.00 0.00 C ATOM 207 CG PRO A 16 -5.816 3.732 -9.665 1.00 0.00 C ATOM 208 CD PRO A 16 -6.624 3.497 -8.427 1.00 0.00 C ATOM 0 HA PRO A 16 -3.863 2.882 -7.207 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.706 4.078 -9.828 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.135 2.408 -9.516 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.923 4.759 -10.014 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.145 3.083 -10.477 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.549 4.074 -8.426 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.902 2.449 -8.313 1.00 0.00 H new ATOM 216 N GLY A 17 -4.069 5.975 -7.872 1.00 0.00 N ATOM 217 CA GLY A 17 -3.483 7.296 -7.722 1.00 0.00 C ATOM 218 C GLY A 17 -4.022 8.002 -6.497 1.00 0.00 C ATOM 219 O GLY A 17 -4.115 9.229 -6.458 1.00 0.00 O ATOM 0 H GLY A 17 -5.001 5.981 -8.286 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.399 7.209 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.694 7.892 -8.610 1.00 0.00 H new ATOM 223 N ALA A 18 -4.393 7.206 -5.501 1.00 0.00 N ATOM 224 CA ALA A 18 -4.950 7.707 -4.265 1.00 0.00 C ATOM 225 C ALA A 18 -3.896 8.247 -3.329 1.00 0.00 C ATOM 226 O ALA A 18 -4.180 8.789 -2.261 1.00 0.00 O ATOM 227 CB ALA A 18 -5.728 6.604 -3.599 1.00 0.00 C ATOM 0 H ALA A 18 -4.312 6.190 -5.535 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.607 8.543 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.153 6.971 -2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.531 6.276 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.064 5.765 -3.390 1.00 0.00 H new ATOM 233 N GLY A 19 -2.694 8.085 -3.765 1.00 0.00 N ATOM 234 CA GLY A 19 -1.534 8.536 -3.020 1.00 0.00 C ATOM 235 C GLY A 19 -0.728 7.387 -2.446 1.00 0.00 C ATOM 236 O GLY A 19 -0.947 6.974 -1.308 1.00 0.00 O ATOM 0 H GLY A 19 -2.471 7.635 -4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.896 9.132 -3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.858 9.188 -2.209 1.00 0.00 H new ATOM 240 N SER A 20 0.207 6.872 -3.236 1.00 0.00 N ATOM 241 CA SER A 20 1.050 5.764 -2.799 1.00 0.00 C ATOM 242 C SER A 20 2.512 6.021 -3.154 1.00 0.00 C ATOM 243 O SER A 20 3.301 6.435 -2.306 1.00 0.00 O ATOM 244 CB SER A 20 0.576 4.454 -3.433 1.00 0.00 C ATOM 245 OG SER A 20 -0.671 4.049 -2.896 1.00 0.00 O ATOM 0 H SER A 20 0.401 7.203 -4.181 1.00 0.00 H new ATOM 0 HA SER A 20 0.969 5.682 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.487 4.580 -4.512 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.319 3.675 -3.263 1.00 0.00 H new ATOM 0 HG SER A 20 -0.952 3.211 -3.319 1.00 0.00 H new ATOM 251 N LEU A 21 2.867 5.772 -4.411 1.00 0.00 N ATOM 252 CA LEU A 21 4.234 5.977 -4.877 1.00 0.00 C ATOM 253 C LEU A 21 5.204 5.054 -4.143 1.00 0.00 C ATOM 254 O LEU A 21 5.195 4.975 -2.918 1.00 0.00 O ATOM 255 CB LEU A 21 4.646 7.439 -4.693 1.00 0.00 C ATOM 256 CG LEU A 21 4.682 8.268 -5.980 1.00 0.00 C ATOM 257 CD1 LEU A 21 4.036 9.628 -5.763 1.00 0.00 C ATOM 258 CD2 LEU A 21 6.113 8.429 -6.472 1.00 0.00 C ATOM 0 H LEU A 21 2.226 5.428 -5.126 1.00 0.00 H new ATOM 0 HA LEU A 21 4.272 5.734 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.955 7.910 -3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.634 7.467 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 21 4.113 7.738 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.073 10.200 -6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.998 9.493 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.574 10.166 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.119 9.021 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.705 8.935 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.542 7.447 -6.672 1.00 0.00 H new ATOM 270 N GLN A 22 6.030 4.355 -4.913 1.00 0.00 N ATOM 271 CA GLN A 22 7.016 3.414 -4.364 1.00 0.00 C ATOM 272 C GLN A 22 7.940 4.086 -3.349 1.00 0.00 C ATOM 273 O GLN A 22 8.067 3.618 -2.217 1.00 0.00 O ATOM 274 CB GLN A 22 7.864 2.768 -5.476 1.00 0.00 C ATOM 275 CG GLN A 22 7.676 3.374 -6.859 1.00 0.00 C ATOM 276 CD GLN A 22 6.741 2.556 -7.733 1.00 0.00 C ATOM 277 OE1 GLN A 22 5.444 2.601 -7.436 1.00 0.00 O flip ATOM 278 NE2 GLN A 22 7.181 1.887 -8.669 1.00 0.00 N flip ATOM 0 H GLN A 22 6.040 4.419 -5.931 1.00 0.00 H new ATOM 0 HA GLN A 22 6.446 2.636 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.916 2.845 -5.202 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.624 1.706 -5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.281 4.385 -6.758 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.646 3.458 -7.350 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.182 1.879 -8.864 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.544 1.341 -9.249 1.00 0.00 H new ATOM 287 N PRO A 23 8.598 5.195 -3.727 1.00 0.00 N ATOM 288 CA PRO A 23 9.494 5.910 -2.828 1.00 0.00 C ATOM 289 C PRO A 23 8.743 6.486 -1.678 1.00 0.00 C ATOM 290 O PRO A 23 9.192 6.541 -0.534 1.00 0.00 O ATOM 291 CB PRO A 23 10.057 7.029 -3.693 1.00 0.00 C ATOM 292 CG PRO A 23 9.118 7.190 -4.821 1.00 0.00 C ATOM 293 CD PRO A 23 8.507 5.849 -5.041 1.00 0.00 C ATOM 0 HA PRO A 23 10.262 5.263 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.144 7.955 -3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 23 11.056 6.779 -4.051 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.355 7.933 -4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.638 7.534 -5.715 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.473 5.932 -5.375 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.044 5.286 -5.805 1.00 0.00 H new ATOM 301 N LEU A 24 7.588 6.901 -2.047 1.00 0.00 N ATOM 302 CA LEU A 24 6.634 7.502 -1.144 1.00 0.00 C ATOM 303 C LEU A 24 5.667 6.458 -0.595 1.00 0.00 C ATOM 304 O LEU A 24 4.543 6.780 -0.211 1.00 0.00 O ATOM 305 CB LEU A 24 5.861 8.605 -1.861 1.00 0.00 C ATOM 306 CG LEU A 24 6.671 9.437 -2.858 1.00 0.00 C ATOM 307 CD1 LEU A 24 5.847 10.610 -3.365 1.00 0.00 C ATOM 308 CD2 LEU A 24 7.962 9.929 -2.220 1.00 0.00 C ATOM 0 H LEU A 24 7.255 6.838 -3.009 1.00 0.00 H new ATOM 0 HA LEU A 24 7.182 7.933 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.022 8.152 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.441 9.276 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 24 6.927 8.803 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.438 11.191 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.950 10.238 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.561 11.243 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.524 10.519 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.727 10.547 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.561 9.074 -1.905 1.00 0.00 H new ATOM 320 N ALA A 25 6.108 5.204 -0.571 1.00 0.00 N ATOM 321 CA ALA A 25 5.281 4.111 -0.083 1.00 0.00 C ATOM 322 C ALA A 25 5.783 3.581 1.255 1.00 0.00 C ATOM 323 O ALA A 25 5.053 2.891 1.966 1.00 0.00 O ATOM 324 CB ALA A 25 5.246 2.989 -1.114 1.00 0.00 C ATOM 0 H ALA A 25 7.036 4.921 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 25 4.272 4.494 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.625 2.173 -0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.830 3.366 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.258 2.624 -1.289 1.00 0.00 H new ATOM 330 N LEU A 26 7.038 3.885 1.591 1.00 0.00 N ATOM 331 CA LEU A 26 7.621 3.406 2.840 1.00 0.00 C ATOM 332 C LEU A 26 7.365 1.909 2.981 1.00 0.00 C ATOM 333 O LEU A 26 7.190 1.389 4.083 1.00 0.00 O ATOM 334 CB LEU A 26 7.028 4.161 4.033 1.00 0.00 C ATOM 335 CG LEU A 26 8.050 4.674 5.048 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.955 5.717 4.412 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.347 5.249 6.268 1.00 0.00 C ATOM 0 H LEU A 26 7.663 4.455 1.021 1.00 0.00 H new ATOM 0 HA LEU A 26 8.696 3.586 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.454 5.009 3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.327 3.504 4.547 1.00 0.00 H new ATOM 0 HG LEU A 26 8.667 3.835 5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.676 6.071 5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.485 5.273 3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.353 6.555 4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.090 5.609 6.980 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.706 6.076 5.962 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.741 4.474 6.737 1.00 0.00 H new ATOM 349 N GLU A 27 7.325 1.235 1.836 1.00 0.00 N ATOM 350 CA GLU A 27 7.066 -0.190 1.782 1.00 0.00 C ATOM 351 C GLU A 27 7.416 -0.742 0.403 1.00 0.00 C ATOM 352 O GLU A 27 8.467 -0.422 -0.153 1.00 0.00 O ATOM 353 CB GLU A 27 5.607 -0.458 2.148 1.00 0.00 C ATOM 354 CG GLU A 27 5.354 -1.860 2.679 1.00 0.00 C ATOM 355 CD GLU A 27 4.087 -2.475 2.119 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.193 -1.711 1.696 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.988 -3.719 2.102 1.00 0.00 O ATOM 0 H GLU A 27 7.472 1.666 0.923 1.00 0.00 H new ATOM 0 HA GLU A 27 7.697 -0.705 2.506 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.292 0.267 2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.986 -0.296 1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.203 -2.497 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.287 -1.826 3.766 1.00 0.00 H new ATOM 364 N GLY A 28 6.548 -1.578 -0.135 1.00 0.00 N ATOM 365 CA GLY A 28 6.794 -2.173 -1.433 1.00 0.00 C ATOM 366 C GLY A 28 7.803 -3.297 -1.344 1.00 0.00 C ATOM 367 O GLY A 28 8.540 -3.563 -2.293 1.00 0.00 O ATOM 0 H GLY A 28 5.671 -1.859 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.859 -2.554 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.157 -1.410 -2.122 1.00 0.00 H new ATOM 371 N SER A 29 7.838 -3.948 -0.184 1.00 0.00 N ATOM 372 CA SER A 29 8.765 -5.048 0.065 1.00 0.00 C ATOM 373 C SER A 29 10.170 -4.527 0.346 1.00 0.00 C ATOM 374 O SER A 29 11.137 -5.286 0.325 1.00 0.00 O ATOM 375 CB SER A 29 8.789 -6.024 -1.116 1.00 0.00 C ATOM 376 OG SER A 29 7.490 -6.207 -1.652 1.00 0.00 O ATOM 0 H SER A 29 7.229 -3.730 0.605 1.00 0.00 H new ATOM 0 HA SER A 29 8.413 -5.582 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.456 -5.646 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.190 -6.984 -0.791 1.00 0.00 H new ATOM 0 HG SER A 29 7.532 -6.833 -2.405 1.00 0.00 H new ATOM 382 N LEU A 30 10.264 -3.217 0.570 1.00 0.00 N ATOM 383 CA LEU A 30 11.535 -2.540 0.820 1.00 0.00 C ATOM 384 C LEU A 30 12.144 -2.228 -0.512 1.00 0.00 C ATOM 385 O LEU A 30 13.335 -2.407 -0.764 1.00 0.00 O ATOM 386 CB LEU A 30 12.472 -3.368 1.702 1.00 0.00 C ATOM 387 CG LEU A 30 12.023 -3.452 3.157 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.908 -2.055 3.745 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.688 -4.174 3.254 1.00 0.00 C ATOM 0 H LEU A 30 9.457 -2.593 0.583 1.00 0.00 H new ATOM 0 HA LEU A 30 11.362 -1.620 1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.545 -4.376 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.472 -2.935 1.663 1.00 0.00 H new ATOM 0 HG LEU A 30 12.765 -4.014 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.587 -2.123 4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.877 -1.559 3.696 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.177 -1.480 3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.378 -4.228 4.298 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.938 -3.630 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.790 -5.183 2.854 1.00 0.00 H new ATOM 401 N GLN A 31 11.249 -1.766 -1.358 1.00 0.00 N ATOM 402 CA GLN A 31 11.546 -1.397 -2.714 1.00 0.00 C ATOM 403 C GLN A 31 12.268 -2.522 -3.451 1.00 0.00 C ATOM 404 O GLN A 31 13.489 -2.681 -3.237 1.00 0.00 O ATOM 405 CB GLN A 31 12.368 -0.108 -2.766 1.00 0.00 C ATOM 406 CG GLN A 31 11.908 0.950 -1.775 1.00 0.00 C ATOM 407 CD GLN A 31 11.519 2.250 -2.450 1.00 0.00 C ATOM 408 OE1 GLN A 31 10.450 2.213 -3.236 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 12.173 3.278 -2.267 1.00 0.00 N flip ATOM 410 OXT GLN A 31 11.606 -3.236 -4.235 1.00 0.00 O ATOM 0 H GLN A 31 10.269 -1.635 -1.109 1.00 0.00 H new ATOM 0 HA GLN A 31 10.597 -1.218 -3.219 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.414 -0.346 -2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.318 0.304 -3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.057 0.569 -1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.706 1.142 -1.057 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.988 3.261 -1.654 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.899 4.146 -2.728 1.00 0.00 H new TER 419 GLN A 31