USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 21 THR OG1 : rot -80:sc= -0.492 USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= -0.0759 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 151:sc= -1.47! (180deg=-2.83!) USER MOD Single : A 4 ASN : amide:sc= 0.00581 X(o=0.0058,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= 0.678 (180deg=-0.602) USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= 0.732! (180deg=0.0804!) USER MOD Single : A 15 GLN : amide:sc= -3.73! C(o=-3.7!,f=-4.3!) USER MOD Single : A 17 ASN : amide:sc= -10.4! C(o=-10!,f=-12!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.326 11.383 -2.103 1.00 0.00 N ATOM 2 CA ALA A 1 -0.474 11.100 -3.246 1.00 0.00 C ATOM 3 C ALA A 1 0.846 10.500 -2.757 1.00 0.00 C ATOM 4 O ALA A 1 1.787 11.230 -2.449 1.00 0.00 O ATOM 5 CB ALA A 1 -0.268 12.379 -4.058 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.224 11.791 -2.432 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.515 10.502 -1.585 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.849 12.059 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.944 10.369 -3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.371 12.167 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.233 12.748 -4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.205 13.136 -3.432 1.00 0.00 H new ATOM 11 N LYS A 2 0.872 9.177 -2.700 1.00 0.00 N ATOM 12 CA LYS A 2 2.062 8.471 -2.253 1.00 0.00 C ATOM 13 C LYS A 2 3.083 8.432 -3.391 1.00 0.00 C ATOM 14 O LYS A 2 3.358 9.453 -4.020 1.00 0.00 O ATOM 15 CB LYS A 2 1.692 7.089 -1.711 1.00 0.00 C ATOM 16 CG LYS A 2 0.176 6.945 -1.564 1.00 0.00 C ATOM 17 CD LYS A 2 -0.432 6.268 -2.794 1.00 0.00 C ATOM 18 CE LYS A 2 0.206 6.794 -4.081 1.00 0.00 C ATOM 19 NZ LYS A 2 0.334 5.707 -5.078 1.00 0.00 N ATOM 0 H LYS A 2 0.089 8.575 -2.956 1.00 0.00 H new ATOM 0 HA LYS A 2 2.530 8.999 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.071 6.318 -2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.171 6.933 -0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.053 6.361 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.275 7.928 -1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.289 5.189 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.507 6.446 -2.818 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.400 7.602 -4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.188 7.212 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.287 6.108 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.246 5.223 -4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.441 5.025 -4.950 1.00 0.00 H new ATOM 33 N VAL A 3 3.620 7.242 -3.622 1.00 0.00 N ATOM 34 CA VAL A 3 4.605 7.056 -4.673 1.00 0.00 C ATOM 35 C VAL A 3 5.957 7.594 -4.200 1.00 0.00 C ATOM 36 O VAL A 3 7.000 7.224 -4.738 1.00 0.00 O ATOM 37 CB VAL A 3 4.121 7.713 -5.967 1.00 0.00 C ATOM 38 CG1 VAL A 3 4.681 6.990 -7.193 1.00 0.00 C ATOM 39 CG2 VAL A 3 2.593 7.770 -6.014 1.00 0.00 C ATOM 0 H VAL A 3 3.391 6.397 -3.098 1.00 0.00 H new ATOM 0 HA VAL A 3 4.734 5.996 -4.891 1.00 0.00 H new ATOM 0 HB VAL A 3 4.495 8.737 -5.983 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.321 7.478 -8.099 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.770 7.025 -7.170 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.351 5.951 -7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.275 8.241 -6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.189 6.759 -5.963 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.224 8.350 -5.168 1.00 0.00 H new ATOM 49 N ASN A 4 5.896 8.458 -3.197 1.00 0.00 N ATOM 50 CA ASN A 4 7.102 9.051 -2.644 1.00 0.00 C ATOM 51 C ASN A 4 7.689 8.113 -1.587 1.00 0.00 C ATOM 52 O ASN A 4 8.906 7.955 -1.497 1.00 0.00 O ATOM 53 CB ASN A 4 6.800 10.391 -1.972 1.00 0.00 C ATOM 54 CG ASN A 4 6.921 11.546 -2.968 1.00 0.00 C ATOM 55 OD1 ASN A 4 7.806 12.380 -2.885 1.00 0.00 O ATOM 56 ND2 ASN A 4 5.985 11.545 -3.913 1.00 0.00 N ATOM 0 H ASN A 4 5.030 8.762 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 4 7.805 9.209 -3.462 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.794 10.372 -1.552 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.489 10.549 -1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.980 12.274 -4.627 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.272 10.816 -3.924 1.00 0.00 H new ATOM 63 N ILE A 5 6.796 7.513 -0.814 1.00 0.00 N ATOM 64 CA ILE A 5 7.208 6.594 0.233 1.00 0.00 C ATOM 65 C ILE A 5 6.253 5.400 0.265 1.00 0.00 C ATOM 66 O ILE A 5 5.334 5.315 -0.549 1.00 0.00 O ATOM 67 CB ILE A 5 7.325 7.325 1.573 1.00 0.00 C ATOM 68 CG1 ILE A 5 5.942 7.622 2.157 1.00 0.00 C ATOM 69 CG2 ILE A 5 8.173 8.592 1.434 1.00 0.00 C ATOM 70 CD1 ILE A 5 4.935 7.939 1.048 1.00 0.00 C ATOM 0 H ILE A 5 5.788 7.646 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 5 8.202 6.200 0.023 1.00 0.00 H new ATOM 0 HB ILE A 5 7.838 6.670 2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.595 6.765 2.734 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.007 8.464 2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.240 9.093 2.400 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.173 8.325 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.710 9.262 0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.960 8.146 1.490 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.273 8.811 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.854 7.085 0.375 1.00 0.00 H new ATOM 82 N LYS A 6 6.501 4.510 1.213 1.00 0.00 N ATOM 83 CA LYS A 6 5.673 3.324 1.362 1.00 0.00 C ATOM 84 C LYS A 6 5.221 2.846 -0.020 1.00 0.00 C ATOM 85 O LYS A 6 4.030 2.647 -0.252 1.00 0.00 O ATOM 86 CB LYS A 6 4.517 3.596 2.327 1.00 0.00 C ATOM 87 CG LYS A 6 5.019 3.689 3.770 1.00 0.00 C ATOM 88 CD LYS A 6 6.195 2.738 4.004 1.00 0.00 C ATOM 89 CE LYS A 6 6.523 2.629 5.495 1.00 0.00 C ATOM 90 NZ LYS A 6 5.284 2.675 6.303 1.00 0.00 N ATOM 0 H LYS A 6 7.263 4.585 1.886 1.00 0.00 H new ATOM 0 HA LYS A 6 6.247 2.512 1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.019 4.525 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.776 2.801 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.325 4.712 3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.208 3.447 4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.954 1.752 3.608 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.070 3.095 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.056 1.698 5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.186 3.443 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.468 2.271 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.972 3.662 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.540 2.124 5.829 1.00 0.00 H new ATOM 104 N PRO A 7 6.222 2.673 -0.923 1.00 0.00 N ATOM 105 CA PRO A 7 5.940 2.222 -2.276 1.00 0.00 C ATOM 106 C PRO A 7 5.612 0.728 -2.299 1.00 0.00 C ATOM 107 O PRO A 7 4.850 0.269 -3.148 1.00 0.00 O ATOM 108 CB PRO A 7 7.185 2.569 -3.074 1.00 0.00 C ATOM 109 CG PRO A 7 8.292 2.775 -2.052 1.00 0.00 C ATOM 110 CD PRO A 7 7.644 2.899 -0.683 1.00 0.00 C ATOM 0 HA PRO A 7 5.061 2.704 -2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.439 1.769 -3.769 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.030 3.470 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.989 1.937 -2.070 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.865 3.672 -2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.049 2.166 0.014 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.821 3.883 -0.249 1.00 0.00 H new ATOM 118 N LEU A 8 6.205 0.010 -1.354 1.00 0.00 N ATOM 119 CA LEU A 8 5.984 -1.423 -1.256 1.00 0.00 C ATOM 120 C LEU A 8 4.849 -1.693 -0.267 1.00 0.00 C ATOM 121 O LEU A 8 4.131 -2.685 -0.396 1.00 0.00 O ATOM 122 CB LEU A 8 7.289 -2.141 -0.905 1.00 0.00 C ATOM 123 CG LEU A 8 8.092 -2.688 -2.086 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.594 -2.489 -1.869 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.741 -4.153 -2.357 1.00 0.00 C ATOM 0 H LEU A 8 6.837 0.394 -0.651 1.00 0.00 H new ATOM 0 HA LEU A 8 5.671 -1.828 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.923 -1.450 -0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.056 -2.969 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 8 7.818 -2.121 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.141 -2.887 -2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.809 -1.426 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.903 -3.013 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.326 -4.517 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.967 -4.751 -1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.679 -4.236 -2.589 1.00 0.00 H new ATOM 137 N GLU A 9 4.721 -0.795 0.698 1.00 0.00 N ATOM 138 CA GLU A 9 3.683 -0.925 1.708 1.00 0.00 C ATOM 139 C GLU A 9 2.302 -0.948 1.050 1.00 0.00 C ATOM 140 O GLU A 9 1.329 -1.391 1.658 1.00 0.00 O ATOM 141 CB GLU A 9 3.779 0.201 2.740 1.00 0.00 C ATOM 142 CG GLU A 9 2.460 0.971 2.838 1.00 0.00 C ATOM 143 CD GLU A 9 2.484 1.949 4.013 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.955 1.530 5.092 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.027 3.095 3.806 1.00 0.00 O ATOM 0 H GLU A 9 5.318 0.025 0.803 1.00 0.00 H new ATOM 0 HA GLU A 9 3.830 -1.869 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.034 -0.215 3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.583 0.884 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.282 1.515 1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.634 0.271 2.960 1.00 0.00 H new ATOM 153 N ASP A 10 2.261 -0.466 -0.183 1.00 0.00 N ATOM 154 CA ASP A 10 1.014 -0.427 -0.930 1.00 0.00 C ATOM 155 C ASP A 10 0.951 -1.630 -1.872 1.00 0.00 C ATOM 156 O ASP A 10 -0.089 -1.900 -2.471 1.00 0.00 O ATOM 157 CB ASP A 10 0.921 0.844 -1.778 1.00 0.00 C ATOM 158 CG ASP A 10 -0.290 1.731 -1.480 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.527 2.656 -2.287 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.953 1.463 -0.455 1.00 0.00 O ATOM 0 H ASP A 10 3.070 -0.099 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 10 0.191 -0.445 -0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.828 1.430 -1.628 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.895 0.560 -2.830 1.00 0.00 H new ATOM 166 N LYS A 11 2.078 -2.320 -1.976 1.00 0.00 N ATOM 167 CA LYS A 11 2.164 -3.488 -2.835 1.00 0.00 C ATOM 168 C LYS A 11 2.114 -4.754 -1.977 1.00 0.00 C ATOM 169 O LYS A 11 1.722 -5.817 -2.454 1.00 0.00 O ATOM 170 CB LYS A 11 3.400 -3.403 -3.732 1.00 0.00 C ATOM 171 CG LYS A 11 3.816 -1.948 -3.956 1.00 0.00 C ATOM 172 CD LYS A 11 3.143 -1.369 -5.202 1.00 0.00 C ATOM 173 CE LYS A 11 3.271 0.154 -5.237 1.00 0.00 C ATOM 174 NZ LYS A 11 4.649 0.551 -5.608 1.00 0.00 N ATOM 0 H LYS A 11 2.939 -2.092 -1.479 1.00 0.00 H new ATOM 0 HA LYS A 11 1.309 -3.527 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.223 -3.954 -3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.191 -3.877 -4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.548 -1.352 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.899 -1.888 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.597 -1.796 -6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.090 -1.649 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.562 0.568 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.017 0.569 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.619 1.427 -6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.208 0.710 -4.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.088 -0.205 -6.171 1.00 0.00 H new ATOM 188 N ILE A 12 2.515 -4.596 -0.724 1.00 0.00 N ATOM 189 CA ILE A 12 2.521 -5.712 0.206 1.00 0.00 C ATOM 190 C ILE A 12 1.207 -5.723 0.990 1.00 0.00 C ATOM 191 O ILE A 12 0.851 -6.732 1.598 1.00 0.00 O ATOM 192 CB ILE A 12 3.766 -5.664 1.094 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.795 -4.383 1.930 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.039 -5.836 0.261 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.825 -4.477 3.109 1.00 0.00 C ATOM 0 H ILE A 12 2.838 -3.712 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 12 2.580 -6.657 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 12 3.722 -6.501 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.806 -4.208 2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.532 -3.530 1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.910 -5.798 0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.011 -6.798 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.103 -5.035 -0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.865 -3.554 3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.812 -4.628 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.106 -5.316 3.745 1.00 0.00 H new ATOM 207 N LEU A 13 0.522 -4.590 0.952 1.00 0.00 N ATOM 208 CA LEU A 13 -0.745 -4.456 1.652 1.00 0.00 C ATOM 209 C LEU A 13 -1.885 -4.860 0.714 1.00 0.00 C ATOM 210 O LEU A 13 -2.664 -5.757 1.029 1.00 0.00 O ATOM 211 CB LEU A 13 -0.891 -3.047 2.230 1.00 0.00 C ATOM 212 CG LEU A 13 -0.039 -2.736 3.461 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.328 -1.328 3.986 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.228 -3.800 4.543 1.00 0.00 C ATOM 0 H LEU A 13 0.820 -3.755 0.447 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.782 -5.130 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.642 -2.328 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.938 -2.888 2.488 1.00 0.00 H new ATOM 0 HG LEU A 13 1.010 -2.761 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.291 -1.132 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.101 -0.597 3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.380 -1.251 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.389 -3.554 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.275 -3.832 4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.067 -4.773 4.151 1.00 0.00 H new ATOM 226 N VAL A 14 -1.946 -4.175 -0.419 1.00 0.00 N ATOM 227 CA VAL A 14 -2.978 -4.449 -1.403 1.00 0.00 C ATOM 228 C VAL A 14 -3.213 -5.958 -1.483 1.00 0.00 C ATOM 229 O VAL A 14 -4.290 -6.403 -1.876 1.00 0.00 O ATOM 230 CB VAL A 14 -2.595 -3.832 -2.750 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.199 -4.625 -3.910 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.008 -2.361 -2.817 1.00 0.00 C ATOM 0 H VAL A 14 -1.297 -3.431 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.920 -3.988 -1.106 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.510 -3.880 -2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.911 -4.164 -4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.832 -5.651 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.286 -4.626 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.724 -1.947 -3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.088 -2.280 -2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.507 -1.806 -2.024 1.00 0.00 H new ATOM 242 N GLN A 15 -2.186 -6.705 -1.104 1.00 0.00 N ATOM 243 CA GLN A 15 -2.267 -8.157 -1.127 1.00 0.00 C ATOM 244 C GLN A 15 -3.100 -8.660 0.053 1.00 0.00 C ATOM 245 O GLN A 15 -4.093 -9.363 -0.138 1.00 0.00 O ATOM 246 CB GLN A 15 -0.871 -8.783 -1.119 1.00 0.00 C ATOM 247 CG GLN A 15 0.207 -7.726 -1.368 1.00 0.00 C ATOM 248 CD GLN A 15 1.504 -8.371 -1.857 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.963 -8.140 -2.964 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.067 -9.189 -0.974 1.00 0.00 N ATOM 0 H GLN A 15 -1.294 -6.333 -0.779 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.760 -8.460 -2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.693 -9.270 -0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.811 -9.556 -1.885 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.147 -7.007 -2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.396 -7.171 -0.449 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.629 -9.337 -0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.937 -9.669 -1.205 1.00 0.00 H new ATOM 259 N ALA A 16 -2.668 -8.283 1.247 1.00 0.00 N ATOM 260 CA ALA A 16 -3.362 -8.688 2.457 1.00 0.00 C ATOM 261 C ALA A 16 -4.619 -7.833 2.629 1.00 0.00 C ATOM 262 O ALA A 16 -5.449 -8.110 3.495 1.00 0.00 O ATOM 263 CB ALA A 16 -2.413 -8.576 3.652 1.00 0.00 C ATOM 0 H ALA A 16 -1.845 -7.701 1.402 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.678 -9.729 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.880 4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.551 -9.224 3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.077 -7.544 3.754 1.00 0.00 H new ATOM 269 N ASN A 17 -4.722 -6.813 1.790 1.00 0.00 N ATOM 270 CA ASN A 17 -5.865 -5.917 1.839 1.00 0.00 C ATOM 271 C ASN A 17 -6.929 -6.400 0.850 1.00 0.00 C ATOM 272 O ASN A 17 -8.123 -6.219 1.082 1.00 0.00 O ATOM 273 CB ASN A 17 -5.465 -4.494 1.444 1.00 0.00 C ATOM 274 CG ASN A 17 -4.551 -3.868 2.500 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.807 -2.797 3.025 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.472 -4.595 2.780 1.00 0.00 N ATOM 0 H ASN A 17 -4.033 -6.587 1.073 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.249 -5.915 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.956 -4.510 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.359 -3.882 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.799 -4.264 3.471 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.318 -5.484 2.303 1.00 0.00 H new ATOM 283 N GLU A 18 -6.457 -7.006 -0.228 1.00 0.00 N ATOM 284 CA GLU A 18 -7.353 -7.516 -1.252 1.00 0.00 C ATOM 285 C GLU A 18 -7.553 -6.472 -2.352 1.00 0.00 C ATOM 286 O GLU A 18 -8.180 -6.752 -3.373 1.00 0.00 O ATOM 287 CB GLU A 18 -8.692 -7.939 -0.647 1.00 0.00 C ATOM 288 CG GLU A 18 -9.777 -6.901 -0.937 1.00 0.00 C ATOM 289 CD GLU A 18 -11.118 -7.323 -0.334 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.236 -8.521 0.001 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.995 -6.441 -0.221 1.00 0.00 O ATOM 0 H GLU A 18 -5.466 -7.156 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.897 -8.400 -1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.990 -8.905 -1.054 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.584 -8.067 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.479 -5.935 -0.529 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.883 -6.773 -2.014 1.00 0.00 H new ATOM 299 N ALA A 19 -7.008 -5.289 -2.106 1.00 0.00 N ATOM 300 CA ALA A 19 -7.119 -4.202 -3.063 1.00 0.00 C ATOM 301 C ALA A 19 -7.861 -3.031 -2.415 1.00 0.00 C ATOM 302 O ALA A 19 -8.150 -2.033 -3.072 1.00 0.00 O ATOM 303 CB ALA A 19 -7.816 -4.703 -4.329 1.00 0.00 C ATOM 0 H ALA A 19 -6.489 -5.060 -1.258 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.131 -3.847 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.899 -3.886 -5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.235 -5.514 -4.768 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.812 -5.066 -4.076 1.00 0.00 H new ATOM 309 N GLU A 20 -8.148 -3.193 -1.131 1.00 0.00 N ATOM 310 CA GLU A 20 -8.850 -2.161 -0.386 1.00 0.00 C ATOM 311 C GLU A 20 -7.860 -1.126 0.149 1.00 0.00 C ATOM 312 O GLU A 20 -7.603 -0.114 -0.503 1.00 0.00 O ATOM 313 CB GLU A 20 -9.673 -2.771 0.751 1.00 0.00 C ATOM 314 CG GLU A 20 -10.819 -3.625 0.202 1.00 0.00 C ATOM 315 CD GLU A 20 -12.157 -3.204 0.813 1.00 0.00 C ATOM 316 OE1 GLU A 20 -13.191 -3.503 0.176 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.116 -2.591 1.902 1.00 0.00 O ATOM 0 H GLU A 20 -7.907 -4.022 -0.588 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.541 -1.658 -1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.029 -3.383 1.383 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.075 -1.977 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.863 -3.527 -0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.630 -4.676 0.419 1.00 0.00 H new ATOM 325 N THR A 21 -7.332 -1.411 1.330 1.00 0.00 N ATOM 326 CA THR A 21 -6.375 -0.517 1.959 1.00 0.00 C ATOM 327 C THR A 21 -7.064 0.778 2.393 1.00 0.00 C ATOM 328 O THR A 21 -6.982 1.169 3.557 1.00 0.00 O ATOM 329 CB THR A 21 -5.222 -0.292 0.978 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.628 0.843 0.220 1.00 0.00 O ATOM 331 CG2 THR A 21 -5.108 -1.412 -0.058 1.00 0.00 C ATOM 0 H THR A 21 -7.549 -2.250 1.869 1.00 0.00 H new ATOM 0 HA THR A 21 -5.965 -0.953 2.870 1.00 0.00 H new ATOM 0 HB THR A 21 -4.286 -0.212 1.530 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.260 0.563 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.275 -1.203 -0.729 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.936 -2.361 0.450 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.032 -1.471 -0.634 1.00 0.00 H new ATOM 339 N THR A 22 -7.728 1.409 1.436 1.00 0.00 N ATOM 340 CA THR A 22 -8.430 2.653 1.705 1.00 0.00 C ATOM 341 C THR A 22 -9.685 2.754 0.836 1.00 0.00 C ATOM 342 O THR A 22 -10.386 1.764 0.632 1.00 0.00 O ATOM 343 CB THR A 22 -7.447 3.805 1.493 1.00 0.00 C ATOM 344 OG1 THR A 22 -7.169 3.773 0.095 1.00 0.00 O ATOM 345 CG2 THR A 22 -6.090 3.546 2.148 1.00 0.00 C ATOM 0 H THR A 22 -7.795 1.082 0.472 1.00 0.00 H new ATOM 0 HA THR A 22 -8.783 2.695 2.735 1.00 0.00 H new ATOM 0 HB THR A 22 -7.874 4.724 1.895 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.539 4.490 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.431 4.395 1.967 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.224 3.413 3.222 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.647 2.645 1.723 1.00 0.00 H new ATOM 353 N THR A 23 -9.929 3.962 0.347 1.00 0.00 N ATOM 354 CA THR A 23 -11.088 4.206 -0.496 1.00 0.00 C ATOM 355 C THR A 23 -10.960 3.442 -1.814 1.00 0.00 C ATOM 356 O THR A 23 -9.917 2.852 -2.095 1.00 0.00 O ATOM 357 CB THR A 23 -11.225 5.719 -0.682 1.00 0.00 C ATOM 358 OG1 THR A 23 -10.148 6.063 -1.549 1.00 0.00 O ATOM 359 CG2 THR A 23 -10.930 6.497 0.603 1.00 0.00 C ATOM 0 H THR A 23 -9.345 4.781 0.518 1.00 0.00 H new ATOM 0 HA THR A 23 -12.001 3.836 -0.030 1.00 0.00 H new ATOM 0 HB THR A 23 -12.233 5.951 -1.024 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.163 7.027 -1.723 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.042 7.565 0.415 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.628 6.191 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.910 6.290 0.928 1.00 0.00 H new ATOM 367 N ALA A 24 -12.034 3.476 -2.589 1.00 0.00 N ATOM 368 CA ALA A 24 -12.055 2.793 -3.871 1.00 0.00 C ATOM 369 C ALA A 24 -10.835 3.219 -4.690 1.00 0.00 C ATOM 370 O ALA A 24 -10.683 4.395 -5.017 1.00 0.00 O ATOM 371 CB ALA A 24 -13.372 3.093 -4.587 1.00 0.00 C ATOM 0 H ALA A 24 -12.897 3.966 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.998 1.713 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.388 2.581 -5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -14.205 2.745 -3.977 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.463 4.167 -4.747 1.00 0.00 H new ATOM 377 N SER A 25 -9.999 2.239 -5.000 1.00 0.00 N ATOM 378 CA SER A 25 -8.797 2.498 -5.773 1.00 0.00 C ATOM 379 C SER A 25 -7.980 1.212 -5.918 1.00 0.00 C ATOM 380 O SER A 25 -7.804 0.705 -7.024 1.00 0.00 O ATOM 381 CB SER A 25 -7.949 3.596 -5.126 1.00 0.00 C ATOM 382 OG SER A 25 -6.682 3.737 -5.763 1.00 0.00 O ATOM 0 H SER A 25 -10.131 1.264 -4.730 1.00 0.00 H new ATOM 0 HA SER A 25 -9.096 2.845 -6.762 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.486 4.544 -5.173 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.801 3.365 -4.071 1.00 0.00 H new ATOM 0 HG SER A 25 -6.172 4.448 -5.322 1.00 0.00 H new TER 388 SER A 25