USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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 23 THR OG1 : rot 180:sc= 0.302 USER MOD Set 1.2: A 25 SER OG : rot 72:sc= 0.323 USER MOD Set 2.1: A 17 ASN : amide:sc= -9.95! C(o=-9.1!,f=-16!) USER MOD Set 2.2: A 21 THR OG1 : rot -152:sc= 0.828 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 151:sc= -1.44! (180deg=-2.91!) USER MOD Single : A 4 ASN : amide:sc= 0.0131 X(o=0.013,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.74! C(o=-3.7!,f=-4.1!) USER MOD Single : A 22 THR OG1 : rot 94:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.763 8.265 -5.948 1.00 0.00 N ATOM 2 CA ALA A 1 -1.501 8.171 -6.661 1.00 0.00 C ATOM 3 C ALA A 1 -0.357 8.053 -5.653 1.00 0.00 C ATOM 4 O ALA A 1 0.166 9.061 -5.180 1.00 0.00 O ATOM 5 CB ALA A 1 -1.343 9.383 -7.582 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.543 8.345 -6.631 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.898 7.413 -5.367 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.753 9.104 -5.334 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.481 7.280 -7.288 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.396 9.312 -8.117 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.164 9.405 -8.299 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.356 10.296 -6.987 1.00 0.00 H new ATOM 11 N LYS A 2 -0.003 6.813 -5.351 1.00 0.00 N ATOM 12 CA LYS A 2 1.070 6.550 -4.407 1.00 0.00 C ATOM 13 C LYS A 2 2.418 6.746 -5.104 1.00 0.00 C ATOM 14 O LYS A 2 2.631 7.754 -5.778 1.00 0.00 O ATOM 15 CB LYS A 2 0.901 5.166 -3.775 1.00 0.00 C ATOM 16 CG LYS A 2 -0.461 4.566 -4.126 1.00 0.00 C ATOM 17 CD LYS A 2 -0.357 3.641 -5.342 1.00 0.00 C ATOM 18 CE LYS A 2 0.557 4.243 -6.411 1.00 0.00 C ATOM 19 NZ LYS A 2 1.334 3.178 -7.086 1.00 0.00 N ATOM 0 H LYS A 2 -0.440 5.979 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 2 1.032 7.260 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.694 4.504 -4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.001 5.242 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.847 4.009 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.172 5.366 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.029 2.670 -5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.349 3.471 -5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.039 4.787 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.236 4.963 -5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.549 3.470 -8.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.222 3.015 -6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.777 2.300 -7.103 1.00 0.00 H new ATOM 33 N VAL A 3 3.293 5.770 -4.917 1.00 0.00 N ATOM 34 CA VAL A 3 4.614 5.824 -5.521 1.00 0.00 C ATOM 35 C VAL A 3 5.494 6.790 -4.725 1.00 0.00 C ATOM 36 O VAL A 3 6.719 6.729 -4.805 1.00 0.00 O ATOM 37 CB VAL A 3 4.500 6.197 -7.000 1.00 0.00 C ATOM 38 CG1 VAL A 3 5.649 5.593 -7.809 1.00 0.00 C ATOM 39 CG2 VAL A 3 3.146 5.772 -7.569 1.00 0.00 C ATOM 0 H VAL A 3 3.114 4.937 -4.356 1.00 0.00 H new ATOM 0 HA VAL A 3 5.091 4.845 -5.485 1.00 0.00 H new ATOM 0 HB VAL A 3 4.571 7.282 -7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.543 5.874 -8.857 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.599 5.967 -7.427 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.625 4.507 -7.720 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.091 6.049 -8.622 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.033 4.692 -7.471 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.348 6.272 -7.020 1.00 0.00 H new ATOM 49 N ASN A 4 4.833 7.662 -3.977 1.00 0.00 N ATOM 50 CA ASN A 4 5.540 8.641 -3.168 1.00 0.00 C ATOM 51 C ASN A 4 5.912 8.013 -1.825 1.00 0.00 C ATOM 52 O ASN A 4 7.000 8.250 -1.304 1.00 0.00 O ATOM 53 CB ASN A 4 4.662 9.863 -2.893 1.00 0.00 C ATOM 54 CG ASN A 4 4.837 10.923 -3.983 1.00 0.00 C ATOM 55 OD1 ASN A 4 5.376 11.994 -3.762 1.00 0.00 O ATOM 56 ND2 ASN A 4 4.354 10.562 -5.168 1.00 0.00 N ATOM 0 H ASN A 4 3.816 7.711 -3.914 1.00 0.00 H new ATOM 0 HA ASN A 4 6.430 8.952 -3.715 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.616 9.559 -2.841 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.919 10.288 -1.923 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.423 11.198 -5.962 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.914 9.649 -5.283 1.00 0.00 H new ATOM 63 N ILE A 5 4.986 7.222 -1.301 1.00 0.00 N ATOM 64 CA ILE A 5 5.204 6.558 -0.027 1.00 0.00 C ATOM 65 C ILE A 5 4.686 5.120 -0.112 1.00 0.00 C ATOM 66 O ILE A 5 4.084 4.731 -1.112 1.00 0.00 O ATOM 67 CB ILE A 5 4.583 7.368 1.113 1.00 0.00 C ATOM 68 CG1 ILE A 5 3.057 7.242 1.109 1.00 0.00 C ATOM 69 CG2 ILE A 5 5.038 8.828 1.059 1.00 0.00 C ATOM 70 CD1 ILE A 5 2.516 7.197 -0.321 1.00 0.00 C ATOM 0 H ILE A 5 4.084 7.026 -1.735 1.00 0.00 H new ATOM 0 HA ILE A 5 6.269 6.502 0.196 1.00 0.00 H new ATOM 0 HB ILE A 5 4.937 6.955 2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.761 6.338 1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.617 8.085 1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.582 9.382 1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.123 8.874 1.148 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.733 9.269 0.110 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.430 7.107 -0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.793 8.113 -0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.939 6.339 -0.843 1.00 0.00 H new ATOM 82 N LYS A 6 4.938 4.371 0.952 1.00 0.00 N ATOM 83 CA LYS A 6 4.505 2.984 1.009 1.00 0.00 C ATOM 84 C LYS A 6 4.564 2.378 -0.393 1.00 0.00 C ATOM 85 O LYS A 6 3.580 1.815 -0.872 1.00 0.00 O ATOM 86 CB LYS A 6 3.128 2.881 1.668 1.00 0.00 C ATOM 87 CG LYS A 6 3.240 2.979 3.191 1.00 0.00 C ATOM 88 CD LYS A 6 3.433 4.432 3.634 1.00 0.00 C ATOM 89 CE LYS A 6 4.504 4.536 4.721 1.00 0.00 C ATOM 90 NZ LYS A 6 4.016 5.353 5.852 1.00 0.00 N ATOM 0 H LYS A 6 5.436 4.697 1.780 1.00 0.00 H new ATOM 0 HA LYS A 6 5.178 2.399 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.482 3.676 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.660 1.936 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.341 2.571 3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.079 2.375 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.719 5.042 2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.490 4.830 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.771 3.540 5.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.409 4.981 4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.755 5.413 6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.783 6.309 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.166 4.912 6.257 1.00 0.00 H new ATOM 104 N PRO A 7 5.759 2.514 -1.030 1.00 0.00 N ATOM 105 CA PRO A 7 5.958 1.985 -2.368 1.00 0.00 C ATOM 106 C PRO A 7 6.109 0.463 -2.340 1.00 0.00 C ATOM 107 O PRO A 7 5.860 -0.208 -3.340 1.00 0.00 O ATOM 108 CB PRO A 7 7.196 2.695 -2.890 1.00 0.00 C ATOM 109 CG PRO A 7 7.909 3.244 -1.666 1.00 0.00 C ATOM 110 CD PRO A 7 6.945 3.173 -0.493 1.00 0.00 C ATOM 0 HA PRO A 7 5.105 2.165 -3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.838 2.007 -3.440 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.926 3.497 -3.577 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.808 2.665 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.225 4.273 -1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.371 2.608 0.336 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.708 4.167 -0.114 1.00 0.00 H new ATOM 118 N LEU A 8 6.516 -0.037 -1.182 1.00 0.00 N ATOM 119 CA LEU A 8 6.702 -1.468 -1.009 1.00 0.00 C ATOM 120 C LEU A 8 5.675 -1.995 -0.004 1.00 0.00 C ATOM 121 O LEU A 8 5.307 -3.168 -0.045 1.00 0.00 O ATOM 122 CB LEU A 8 8.151 -1.777 -0.628 1.00 0.00 C ATOM 123 CG LEU A 8 9.114 -2.023 -1.791 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.463 -1.347 -1.538 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.265 -3.518 -2.073 1.00 0.00 C ATOM 0 H LEU A 8 6.722 0.523 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 8 6.525 -1.991 -1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.534 -0.947 -0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.157 -2.657 0.015 1.00 0.00 H new ATOM 0 HG LEU A 8 8.690 -1.569 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.129 -1.537 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.316 -0.273 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.906 -1.749 -0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.955 -3.664 -2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.654 -4.018 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.293 -3.940 -2.330 1.00 0.00 H new ATOM 137 N GLU A 9 5.243 -1.103 0.874 1.00 0.00 N ATOM 138 CA GLU A 9 4.266 -1.463 1.887 1.00 0.00 C ATOM 139 C GLU A 9 2.852 -1.407 1.306 1.00 0.00 C ATOM 140 O GLU A 9 1.901 -1.873 1.931 1.00 0.00 O ATOM 141 CB GLU A 9 4.391 -0.558 3.115 1.00 0.00 C ATOM 142 CG GLU A 9 3.027 0.002 3.524 1.00 0.00 C ATOM 143 CD GLU A 9 3.105 0.698 4.884 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.244 0.866 5.371 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.024 1.046 5.406 1.00 0.00 O ATOM 0 H GLU A 9 5.552 -0.131 0.905 1.00 0.00 H new ATOM 0 HA GLU A 9 4.465 -2.486 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.821 -1.121 3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.075 0.263 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.679 0.708 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.296 -0.806 3.566 1.00 0.00 H new ATOM 153 N ASP A 10 2.759 -0.832 0.116 1.00 0.00 N ATOM 154 CA ASP A 10 1.478 -0.709 -0.557 1.00 0.00 C ATOM 155 C ASP A 10 1.306 -1.872 -1.536 1.00 0.00 C ATOM 156 O ASP A 10 0.195 -2.163 -1.972 1.00 0.00 O ATOM 157 CB ASP A 10 1.396 0.594 -1.354 1.00 0.00 C ATOM 158 CG ASP A 10 0.101 0.789 -2.144 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.126 0.491 -3.358 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.886 1.232 -1.518 1.00 0.00 O ATOM 0 H ASP A 10 3.550 -0.446 -0.399 1.00 0.00 H new ATOM 0 HA ASP A 10 0.697 -0.717 0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.513 1.431 -0.666 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.236 0.631 -2.048 1.00 0.00 H new ATOM 166 N LYS A 11 2.425 -2.506 -1.853 1.00 0.00 N ATOM 167 CA LYS A 11 2.414 -3.633 -2.772 1.00 0.00 C ATOM 168 C LYS A 11 2.288 -4.934 -1.977 1.00 0.00 C ATOM 169 O LYS A 11 1.812 -5.941 -2.499 1.00 0.00 O ATOM 170 CB LYS A 11 3.637 -3.587 -3.690 1.00 0.00 C ATOM 171 CG LYS A 11 4.225 -2.175 -3.752 1.00 0.00 C ATOM 172 CD LYS A 11 4.203 -1.635 -5.182 1.00 0.00 C ATOM 173 CE LYS A 11 3.678 -0.198 -5.218 1.00 0.00 C ATOM 174 NZ LYS A 11 4.223 0.524 -6.390 1.00 0.00 N ATOM 0 H LYS A 11 3.346 -2.261 -1.490 1.00 0.00 H new ATOM 0 HA LYS A 11 1.548 -3.579 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.393 -4.284 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.356 -3.912 -4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.657 -1.512 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.249 -2.187 -3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.208 -1.669 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.574 -2.271 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.589 -0.203 -5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.958 0.321 -4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.857 1.497 -6.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.261 0.545 -6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.934 0.037 -7.263 1.00 0.00 H new ATOM 188 N ILE A 12 2.724 -4.870 -0.727 1.00 0.00 N ATOM 189 CA ILE A 12 2.667 -6.031 0.145 1.00 0.00 C ATOM 190 C ILE A 12 1.356 -6.007 0.933 1.00 0.00 C ATOM 191 O ILE A 12 0.923 -7.033 1.455 1.00 0.00 O ATOM 192 CB ILE A 12 3.914 -6.100 1.028 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.063 -4.827 1.866 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.163 -6.385 0.193 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.129 -4.856 3.077 1.00 0.00 C ATOM 0 H ILE A 12 3.118 -4.033 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 12 2.670 -6.949 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 12 3.795 -6.932 1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.095 -4.726 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.841 -3.955 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.035 -6.429 0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.047 -7.339 -0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.299 -5.591 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.255 -3.941 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.096 -4.932 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.370 -5.716 3.702 1.00 0.00 H new ATOM 207 N LEU A 13 0.759 -4.825 0.992 1.00 0.00 N ATOM 208 CA LEU A 13 -0.494 -4.655 1.709 1.00 0.00 C ATOM 209 C LEU A 13 -1.661 -4.905 0.750 1.00 0.00 C ATOM 210 O LEU A 13 -2.502 -5.766 1.005 1.00 0.00 O ATOM 211 CB LEU A 13 -0.540 -3.285 2.389 1.00 0.00 C ATOM 212 CG LEU A 13 0.317 -3.132 3.647 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.177 -1.728 4.238 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.013 -4.220 4.670 1.00 0.00 C ATOM 0 H LEU A 13 1.119 -3.977 0.555 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.577 -5.387 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.227 -2.532 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.575 -3.065 2.650 1.00 0.00 H new ATOM 0 HG LEU A 13 1.362 -3.260 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.796 -1.646 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.500 -0.990 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.865 -1.546 4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.610 -4.089 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.063 -4.148 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.179 -5.200 4.233 1.00 0.00 H new ATOM 226 N VAL A 14 -1.674 -4.139 -0.329 1.00 0.00 N ATOM 227 CA VAL A 14 -2.723 -4.266 -1.325 1.00 0.00 C ATOM 228 C VAL A 14 -3.071 -5.745 -1.506 1.00 0.00 C ATOM 229 O VAL A 14 -4.180 -6.080 -1.919 1.00 0.00 O ATOM 230 CB VAL A 14 -2.293 -3.591 -2.629 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.908 -4.293 -3.841 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.651 -2.102 -2.619 1.00 0.00 C ATOM 0 H VAL A 14 -0.974 -3.427 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.627 -3.756 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.209 -3.676 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.585 -3.792 -4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.582 -5.333 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.995 -4.255 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.335 -1.645 -3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.729 -1.988 -2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.144 -1.612 -1.788 1.00 0.00 H new ATOM 242 N GLN A 15 -2.101 -6.592 -1.190 1.00 0.00 N ATOM 243 CA GLN A 15 -2.291 -8.027 -1.311 1.00 0.00 C ATOM 244 C GLN A 15 -3.154 -8.549 -0.161 1.00 0.00 C ATOM 245 O GLN A 15 -4.196 -9.159 -0.389 1.00 0.00 O ATOM 246 CB GLN A 15 -0.947 -8.755 -1.363 1.00 0.00 C ATOM 247 CG GLN A 15 0.205 -7.767 -1.559 1.00 0.00 C ATOM 248 CD GLN A 15 1.445 -8.473 -2.112 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.275 -8.989 -1.381 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.524 -8.467 -3.439 1.00 0.00 N ATOM 0 H GLN A 15 -1.181 -6.311 -0.850 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.812 -8.226 -2.248 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.797 -9.315 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.953 -9.479 -2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.102 -6.976 -2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.447 -7.291 -0.608 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.794 -8.017 -3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.314 -8.913 -3.905 1.00 0.00 H new ATOM 259 N ALA A 16 -2.686 -8.288 1.051 1.00 0.00 N ATOM 260 CA ALA A 16 -3.403 -8.724 2.239 1.00 0.00 C ATOM 261 C ALA A 16 -4.583 -7.784 2.490 1.00 0.00 C ATOM 262 O ALA A 16 -5.422 -8.051 3.349 1.00 0.00 O ATOM 263 CB ALA A 16 -2.438 -8.779 3.425 1.00 0.00 C ATOM 0 H ALA A 16 -1.821 -7.781 1.236 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.805 -9.727 2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.975 -9.106 4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.634 -9.482 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.017 -7.789 3.598 1.00 0.00 H new ATOM 269 N ASN A 17 -4.610 -6.701 1.726 1.00 0.00 N ATOM 270 CA ASN A 17 -5.674 -5.721 1.856 1.00 0.00 C ATOM 271 C ASN A 17 -6.782 -6.040 0.850 1.00 0.00 C ATOM 272 O ASN A 17 -7.957 -5.793 1.116 1.00 0.00 O ATOM 273 CB ASN A 17 -5.161 -4.309 1.562 1.00 0.00 C ATOM 274 CG ASN A 17 -4.185 -3.844 2.646 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.336 -2.792 3.245 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.178 -4.685 2.863 1.00 0.00 N ATOM 0 H ASN A 17 -3.912 -6.481 1.015 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.048 -5.764 2.879 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.666 -4.293 0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.002 -3.618 1.503 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.473 -4.465 3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.111 -5.550 2.326 1.00 0.00 H new ATOM 283 N GLU A 18 -6.368 -6.582 -0.286 1.00 0.00 N ATOM 284 CA GLU A 18 -7.310 -6.937 -1.334 1.00 0.00 C ATOM 285 C GLU A 18 -7.461 -5.782 -2.324 1.00 0.00 C ATOM 286 O GLU A 18 -8.166 -5.907 -3.326 1.00 0.00 O ATOM 287 CB GLU A 18 -8.664 -7.333 -0.741 1.00 0.00 C ATOM 288 CG GLU A 18 -9.686 -6.209 -0.910 1.00 0.00 C ATOM 289 CD GLU A 18 -11.037 -6.600 -0.310 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.272 -7.822 -0.190 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.806 -5.669 0.016 1.00 0.00 O ATOM 0 H GLU A 18 -5.392 -6.784 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.919 -7.801 -1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.028 -8.237 -1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.547 -7.567 0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.319 -5.303 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.807 -5.979 -1.969 1.00 0.00 H new ATOM 299 N ALA A 19 -6.789 -4.684 -2.012 1.00 0.00 N ATOM 300 CA ALA A 19 -6.841 -3.508 -2.863 1.00 0.00 C ATOM 301 C ALA A 19 -7.743 -2.455 -2.217 1.00 0.00 C ATOM 302 O ALA A 19 -8.179 -1.515 -2.878 1.00 0.00 O ATOM 303 CB ALA A 19 -7.320 -3.908 -4.260 1.00 0.00 C ATOM 0 H ALA A 19 -6.205 -4.584 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.849 -3.070 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.359 -3.025 -4.898 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.629 -4.634 -4.687 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.314 -4.350 -4.191 1.00 0.00 H new ATOM 309 N GLU A 20 -7.997 -2.648 -0.931 1.00 0.00 N ATOM 310 CA GLU A 20 -8.839 -1.727 -0.187 1.00 0.00 C ATOM 311 C GLU A 20 -8.058 -0.459 0.164 1.00 0.00 C ATOM 312 O GLU A 20 -8.115 0.531 -0.567 1.00 0.00 O ATOM 313 CB GLU A 20 -9.401 -2.390 1.071 1.00 0.00 C ATOM 314 CG GLU A 20 -10.403 -3.490 0.713 1.00 0.00 C ATOM 315 CD GLU A 20 -11.796 -3.159 1.251 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.875 -2.824 2.453 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.752 -3.249 0.450 1.00 0.00 O ATOM 0 H GLU A 20 -7.634 -3.429 -0.385 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.683 -1.448 -0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.586 -2.813 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.887 -1.640 1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.446 -3.609 -0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.067 -4.441 1.125 1.00 0.00 H new ATOM 325 N THR A 21 -7.351 -0.528 1.281 1.00 0.00 N ATOM 326 CA THR A 21 -6.561 0.603 1.737 1.00 0.00 C ATOM 327 C THR A 21 -5.952 1.344 0.545 1.00 0.00 C ATOM 328 O THR A 21 -5.031 0.842 -0.098 1.00 0.00 O ATOM 329 CB THR A 21 -5.516 0.081 2.725 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.728 -0.823 1.954 1.00 0.00 O ATOM 331 CG2 THR A 21 -6.129 -0.797 3.817 1.00 0.00 C ATOM 0 H THR A 21 -7.308 -1.349 1.884 1.00 0.00 H new ATOM 0 HA THR A 21 -7.181 1.336 2.253 1.00 0.00 H new ATOM 0 HB THR A 21 -5.000 0.924 3.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.347 -1.508 2.542 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.344 -1.141 4.491 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.863 -0.219 4.379 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.618 -1.658 3.360 1.00 0.00 H new ATOM 339 N THR A 22 -6.492 2.525 0.286 1.00 0.00 N ATOM 340 CA THR A 22 -6.014 3.341 -0.818 1.00 0.00 C ATOM 341 C THR A 22 -5.728 4.767 -0.343 1.00 0.00 C ATOM 342 O THR A 22 -4.585 5.107 -0.042 1.00 0.00 O ATOM 343 CB THR A 22 -7.050 3.272 -1.940 1.00 0.00 C ATOM 344 OG1 THR A 22 -7.057 1.899 -2.323 1.00 0.00 O ATOM 345 CG2 THR A 22 -6.598 4.008 -3.203 1.00 0.00 C ATOM 0 H THR A 22 -7.256 2.937 0.821 1.00 0.00 H new ATOM 0 HA THR A 22 -5.067 2.965 -1.206 1.00 0.00 H new ATOM 0 HB THR A 22 -7.991 3.697 -1.590 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.766 1.428 -1.838 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.371 3.927 -3.967 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.426 5.059 -2.970 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.674 3.563 -3.573 1.00 0.00 H new ATOM 353 N THR A 23 -6.786 5.563 -0.290 1.00 0.00 N ATOM 354 CA THR A 23 -6.664 6.944 0.143 1.00 0.00 C ATOM 355 C THR A 23 -6.651 7.025 1.670 1.00 0.00 C ATOM 356 O THR A 23 -6.907 6.032 2.350 1.00 0.00 O ATOM 357 CB THR A 23 -7.798 7.745 -0.499 1.00 0.00 C ATOM 358 OG1 THR A 23 -8.979 7.198 0.082 1.00 0.00 O ATOM 359 CG2 THR A 23 -7.948 7.452 -1.994 1.00 0.00 C ATOM 0 H THR A 23 -7.733 5.277 -0.540 1.00 0.00 H new ATOM 0 HA THR A 23 -5.718 7.377 -0.182 1.00 0.00 H new ATOM 0 HB THR A 23 -7.618 8.810 -0.354 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.765 7.661 -0.277 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.766 8.046 -2.401 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.022 7.708 -2.510 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.162 6.393 -2.138 1.00 0.00 H new ATOM 367 N ALA A 24 -6.351 8.217 2.166 1.00 0.00 N ATOM 368 CA ALA A 24 -6.304 8.439 3.601 1.00 0.00 C ATOM 369 C ALA A 24 -7.672 8.924 4.085 1.00 0.00 C ATOM 370 O ALA A 24 -7.781 9.993 4.682 1.00 0.00 O ATOM 371 CB ALA A 24 -5.185 9.432 3.927 1.00 0.00 C ATOM 0 H ALA A 24 -6.138 9.038 1.600 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.080 7.510 4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.149 9.599 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.230 9.028 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.378 10.377 3.419 1.00 0.00 H new ATOM 377 N SER A 25 -8.682 8.113 3.808 1.00 0.00 N ATOM 378 CA SER A 25 -10.039 8.445 4.207 1.00 0.00 C ATOM 379 C SER A 25 -10.194 8.287 5.720 1.00 0.00 C ATOM 380 O SER A 25 -9.513 8.962 6.492 1.00 0.00 O ATOM 381 CB SER A 25 -11.059 7.571 3.475 1.00 0.00 C ATOM 382 OG SER A 25 -11.134 7.887 2.087 1.00 0.00 O ATOM 0 H SER A 25 -8.588 7.227 3.312 1.00 0.00 H new ATOM 0 HA SER A 25 -10.230 9.483 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.789 6.522 3.594 1.00 0.00 H new ATOM 0 HB3 SER A 25 -12.041 7.701 3.930 1.00 0.00 H new ATOM 0 HG SER A 25 -10.324 7.570 1.635 1.00 0.00 H new TER 388 SER A 25