USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 Single : A 1 ALA N :NH3+ -175:sc= -0.651 (180deg=-0.903) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= -1.58 (180deg=-1.63) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1.4!) 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= -3.59! C(o=-3.6!,f=-4.3!) USER MOD Single : A 17 ASN : amide:sc= -11.3! C(o=-11!,f=-13!) USER MOD Single : A 21 THR OG1 : rot -138:sc= -0.769! USER MOD Single : A 22 THR OG1 : rot 98:sc= 1.08 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 10.225 5.861 2.388 1.00 0.00 N ATOM 2 CA ALA A 1 11.524 5.405 1.922 1.00 0.00 C ATOM 3 C ALA A 1 12.149 4.492 2.979 1.00 0.00 C ATOM 4 O ALA A 1 12.267 4.872 4.142 1.00 0.00 O ATOM 5 CB ALA A 1 12.406 6.613 1.601 1.00 0.00 C ATOM 0 H1 ALA A 1 9.761 6.412 1.638 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.635 5.039 2.630 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.348 6.458 3.230 1.00 0.00 H new ATOM 0 HA ALA A 1 11.420 4.825 1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.380 6.270 1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.932 7.213 0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.535 7.218 2.498 1.00 0.00 H new ATOM 11 N LYS A 2 12.531 3.302 2.535 1.00 0.00 N ATOM 12 CA LYS A 2 13.141 2.331 3.427 1.00 0.00 C ATOM 13 C LYS A 2 12.113 1.891 4.471 1.00 0.00 C ATOM 14 O LYS A 2 11.967 0.699 4.739 1.00 0.00 O ATOM 15 CB LYS A 2 14.429 2.894 4.032 1.00 0.00 C ATOM 16 CG LYS A 2 14.798 2.156 5.321 1.00 0.00 C ATOM 17 CD LYS A 2 15.000 3.139 6.477 1.00 0.00 C ATOM 18 CE LYS A 2 13.753 4.003 6.685 1.00 0.00 C ATOM 19 NZ LYS A 2 12.934 3.471 7.797 1.00 0.00 N ATOM 0 H LYS A 2 12.429 2.989 1.569 1.00 0.00 H new ATOM 0 HA LYS A 2 13.439 1.440 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 2 15.242 2.805 3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 2 14.303 3.956 4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.011 1.446 5.576 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.710 1.579 5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.223 2.590 7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.859 3.777 6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.047 5.030 6.901 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.162 4.026 5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.128 4.106 7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.582 2.525 7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.515 3.408 8.657 1.00 0.00 H new ATOM 33 N VAL A 3 11.428 2.876 5.033 1.00 0.00 N ATOM 34 CA VAL A 3 10.417 2.603 6.042 1.00 0.00 C ATOM 35 C VAL A 3 9.390 1.621 5.477 1.00 0.00 C ATOM 36 O VAL A 3 9.666 0.428 5.359 1.00 0.00 O ATOM 37 CB VAL A 3 9.790 3.914 6.522 1.00 0.00 C ATOM 38 CG1 VAL A 3 9.468 4.832 5.341 1.00 0.00 C ATOM 39 CG2 VAL A 3 8.544 3.648 7.367 1.00 0.00 C ATOM 0 H VAL A 3 11.553 3.863 4.810 1.00 0.00 H new ATOM 0 HA VAL A 3 10.867 2.134 6.917 1.00 0.00 H new ATOM 0 HB VAL A 3 10.519 4.424 7.152 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.023 5.757 5.709 1.00 0.00 H new ATOM 0 HG12 VAL A 3 10.385 5.061 4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.766 4.333 4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.118 4.596 7.695 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.809 3.107 6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.816 3.051 8.238 1.00 0.00 H new ATOM 49 N ASN A 4 8.225 2.160 5.143 1.00 0.00 N ATOM 50 CA ASN A 4 7.156 1.344 4.595 1.00 0.00 C ATOM 51 C ASN A 4 6.990 1.663 3.106 1.00 0.00 C ATOM 52 O ASN A 4 6.379 0.893 2.368 1.00 0.00 O ATOM 53 CB ASN A 4 5.826 1.639 5.290 1.00 0.00 C ATOM 54 CG ASN A 4 5.357 0.435 6.111 1.00 0.00 C ATOM 55 OD1 ASN A 4 4.729 -0.483 5.609 1.00 0.00 O ATOM 56 ND2 ASN A 4 5.698 0.489 7.394 1.00 0.00 N ATOM 0 H ASN A 4 8.000 3.150 5.242 1.00 0.00 H new ATOM 0 HA ASN A 4 7.419 0.297 4.747 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.936 2.507 5.941 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.071 1.892 4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.433 -0.268 8.024 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.224 1.287 7.749 1.00 0.00 H new ATOM 63 N ILE A 5 7.547 2.799 2.712 1.00 0.00 N ATOM 64 CA ILE A 5 7.469 3.228 1.326 1.00 0.00 C ATOM 65 C ILE A 5 6.045 3.016 0.810 1.00 0.00 C ATOM 66 O ILE A 5 5.608 1.880 0.632 1.00 0.00 O ATOM 67 CB ILE A 5 8.538 2.527 0.487 1.00 0.00 C ATOM 68 CG1 ILE A 5 9.101 1.309 1.222 1.00 0.00 C ATOM 69 CG2 ILE A 5 9.640 3.504 0.071 1.00 0.00 C ATOM 70 CD1 ILE A 5 9.949 1.736 2.422 1.00 0.00 C ATOM 0 H ILE A 5 8.054 3.435 3.328 1.00 0.00 H new ATOM 0 HA ILE A 5 7.682 4.294 1.245 1.00 0.00 H new ATOM 0 HB ILE A 5 8.068 2.164 -0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.283 0.673 1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.706 0.715 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.387 2.978 -0.524 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.207 4.311 -0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.113 3.920 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.337 0.851 2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.780 2.352 2.079 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.335 2.309 3.116 1.00 0.00 H new ATOM 82 N LYS A 6 5.359 4.128 0.584 1.00 0.00 N ATOM 83 CA LYS A 6 3.993 4.076 0.093 1.00 0.00 C ATOM 84 C LYS A 6 3.944 3.226 -1.178 1.00 0.00 C ATOM 85 O LYS A 6 2.955 2.541 -1.434 1.00 0.00 O ATOM 86 CB LYS A 6 3.437 5.491 -0.093 1.00 0.00 C ATOM 87 CG LYS A 6 3.160 6.152 1.259 1.00 0.00 C ATOM 88 CD LYS A 6 4.387 6.918 1.758 1.00 0.00 C ATOM 89 CE LYS A 6 4.927 6.304 3.051 1.00 0.00 C ATOM 90 NZ LYS A 6 5.472 7.359 3.936 1.00 0.00 N ATOM 0 H LYS A 6 5.724 5.069 0.732 1.00 0.00 H new ATOM 0 HA LYS A 6 3.344 3.595 0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.148 6.094 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.518 5.451 -0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.314 6.833 1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.880 5.392 1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.164 6.906 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.124 7.962 1.929 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.131 5.765 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.706 5.578 2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.835 6.926 4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.245 7.856 3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.720 8.037 4.172 1.00 0.00 H new ATOM 104 N PRO A 7 5.053 3.300 -1.962 1.00 0.00 N ATOM 105 CA PRO A 7 5.146 2.546 -3.201 1.00 0.00 C ATOM 106 C PRO A 7 5.401 1.063 -2.921 1.00 0.00 C ATOM 107 O PRO A 7 5.181 0.218 -3.788 1.00 0.00 O ATOM 108 CB PRO A 7 6.272 3.204 -3.980 1.00 0.00 C ATOM 109 CG PRO A 7 7.072 4.001 -2.962 1.00 0.00 C ATOM 110 CD PRO A 7 6.244 4.102 -1.693 1.00 0.00 C ATOM 0 HA PRO A 7 4.219 2.565 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.897 2.457 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.879 3.853 -4.762 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.025 3.512 -2.758 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.300 4.994 -3.349 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.792 3.721 -0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.983 5.137 -1.472 1.00 0.00 H new ATOM 118 N LEU A 8 5.859 0.792 -1.708 1.00 0.00 N ATOM 119 CA LEU A 8 6.145 -0.574 -1.303 1.00 0.00 C ATOM 120 C LEU A 8 5.135 -1.008 -0.239 1.00 0.00 C ATOM 121 O LEU A 8 4.944 -2.202 -0.011 1.00 0.00 O ATOM 122 CB LEU A 8 7.603 -0.706 -0.858 1.00 0.00 C ATOM 123 CG LEU A 8 8.591 -1.172 -1.927 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.929 -0.443 -1.793 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.762 -2.693 -1.890 1.00 0.00 C ATOM 0 H LEU A 8 6.039 1.496 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 8 6.031 -1.254 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.936 0.261 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.645 -1.405 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 8 8.181 -0.917 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.613 -0.794 -2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.772 0.630 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.357 -0.645 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.470 -2.998 -2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.138 -2.993 -0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.800 -3.172 -2.071 1.00 0.00 H new ATOM 137 N GLU A 9 4.513 -0.016 0.380 1.00 0.00 N ATOM 138 CA GLU A 9 3.527 -0.281 1.414 1.00 0.00 C ATOM 139 C GLU A 9 2.148 -0.500 0.788 1.00 0.00 C ATOM 140 O GLU A 9 1.210 -0.907 1.472 1.00 0.00 O ATOM 141 CB GLU A 9 3.489 0.853 2.440 1.00 0.00 C ATOM 142 CG GLU A 9 2.177 1.636 2.344 1.00 0.00 C ATOM 143 CD GLU A 9 2.154 2.791 3.347 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.052 3.345 3.550 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.240 3.095 3.888 1.00 0.00 O ATOM 0 H GLU A 9 4.672 0.973 0.186 1.00 0.00 H new ATOM 0 HA GLU A 9 3.816 -1.192 1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.600 0.444 3.444 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.331 1.525 2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.054 2.025 1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.336 0.969 2.533 1.00 0.00 H new ATOM 153 N ASP A 10 2.070 -0.222 -0.505 1.00 0.00 N ATOM 154 CA ASP A 10 0.821 -0.384 -1.230 1.00 0.00 C ATOM 155 C ASP A 10 0.849 -1.708 -1.995 1.00 0.00 C ATOM 156 O ASP A 10 -0.191 -2.196 -2.435 1.00 0.00 O ATOM 157 CB ASP A 10 0.624 0.744 -2.245 1.00 0.00 C ATOM 158 CG ASP A 10 -0.154 1.954 -1.723 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.512 2.874 -1.198 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.396 1.934 -1.861 1.00 0.00 O ATOM 0 H ASP A 10 2.851 0.114 -1.069 1.00 0.00 H new ATOM 0 HA ASP A 10 0.006 -0.365 -0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.603 1.080 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.103 0.343 -3.115 1.00 0.00 H new ATOM 166 N LYS A 11 2.049 -2.251 -2.130 1.00 0.00 N ATOM 167 CA LYS A 11 2.226 -3.511 -2.836 1.00 0.00 C ATOM 168 C LYS A 11 2.229 -4.659 -1.825 1.00 0.00 C ATOM 169 O LYS A 11 1.921 -5.797 -2.174 1.00 0.00 O ATOM 170 CB LYS A 11 3.477 -3.460 -3.714 1.00 0.00 C ATOM 171 CG LYS A 11 3.891 -2.016 -4.001 1.00 0.00 C ATOM 172 CD LYS A 11 3.878 -1.728 -5.501 1.00 0.00 C ATOM 173 CE LYS A 11 3.211 -0.383 -5.798 1.00 0.00 C ATOM 174 NZ LYS A 11 3.821 0.247 -6.990 1.00 0.00 N ATOM 0 H LYS A 11 2.909 -1.843 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 11 1.394 -3.688 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.294 -3.984 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.287 -3.980 -4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.213 -1.332 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.889 -1.834 -3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.899 -1.723 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.347 -2.524 -6.023 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.143 -0.529 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.314 0.278 -4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.356 1.158 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.835 0.404 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.701 -0.378 -7.813 1.00 0.00 H new ATOM 188 N ILE A 12 2.581 -4.321 -0.594 1.00 0.00 N ATOM 189 CA ILE A 12 2.628 -5.310 0.470 1.00 0.00 C ATOM 190 C ILE A 12 1.290 -5.318 1.212 1.00 0.00 C ATOM 191 O ILE A 12 0.966 -6.281 1.906 1.00 0.00 O ATOM 192 CB ILE A 12 3.835 -5.064 1.378 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.774 -3.671 2.003 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.145 -5.297 0.623 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.802 -3.641 3.184 1.00 0.00 C ATOM 0 H ILE A 12 2.837 -3.376 -0.309 1.00 0.00 H new ATOM 0 HA ILE A 12 2.769 -6.309 0.056 1.00 0.00 H new ATOM 0 HB ILE A 12 3.802 -5.785 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.768 -3.375 2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.462 -2.945 1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.987 -5.115 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.181 -6.326 0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.202 -4.616 -0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.778 -2.638 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.804 -3.913 2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.131 -4.350 3.944 1.00 0.00 H new ATOM 207 N LEU A 13 0.549 -4.233 1.042 1.00 0.00 N ATOM 208 CA LEU A 13 -0.746 -4.102 1.688 1.00 0.00 C ATOM 209 C LEU A 13 -1.832 -4.651 0.760 1.00 0.00 C ATOM 210 O LEU A 13 -2.582 -5.550 1.139 1.00 0.00 O ATOM 211 CB LEU A 13 -0.984 -2.656 2.124 1.00 0.00 C ATOM 212 CG LEU A 13 -0.178 -2.179 3.336 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.536 -0.737 3.699 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.357 -3.129 4.520 1.00 0.00 C ATOM 0 H LEU A 13 0.821 -3.436 0.466 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.777 -4.695 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.758 -2.002 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.044 -2.534 2.347 1.00 0.00 H new ATOM 0 HG LEU A 13 0.879 -2.191 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.050 -0.423 4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.316 -0.084 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.597 -0.675 3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.226 -2.768 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.411 -3.172 4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.014 -4.125 4.242 1.00 0.00 H new ATOM 226 N VAL A 14 -1.881 -4.087 -0.438 1.00 0.00 N ATOM 227 CA VAL A 14 -2.862 -4.509 -1.422 1.00 0.00 C ATOM 228 C VAL A 14 -3.032 -6.028 -1.350 1.00 0.00 C ATOM 229 O VAL A 14 -4.079 -6.558 -1.721 1.00 0.00 O ATOM 230 CB VAL A 14 -2.452 -4.019 -2.813 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.918 -4.994 -3.898 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.986 -2.610 -3.077 1.00 0.00 C ATOM 0 H VAL A 14 -1.258 -3.342 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.833 -4.063 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.363 -3.977 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.614 -4.622 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.469 -5.972 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.004 -5.083 -3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.681 -2.286 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.074 -2.616 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.584 -1.923 -2.332 1.00 0.00 H new ATOM 242 N GLN A 15 -1.988 -6.686 -0.870 1.00 0.00 N ATOM 243 CA GLN A 15 -2.006 -8.132 -0.743 1.00 0.00 C ATOM 244 C GLN A 15 -2.862 -8.549 0.456 1.00 0.00 C ATOM 245 O GLN A 15 -3.822 -9.302 0.307 1.00 0.00 O ATOM 246 CB GLN A 15 -0.588 -8.693 -0.627 1.00 0.00 C ATOM 247 CG GLN A 15 0.453 -7.614 -0.930 1.00 0.00 C ATOM 248 CD GLN A 15 1.802 -8.240 -1.288 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.267 -8.172 -2.414 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.403 -8.853 -0.273 1.00 0.00 N ATOM 0 H GLN A 15 -1.122 -6.243 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.451 -8.550 -1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.429 -9.085 0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.465 -9.527 -1.318 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.107 -6.991 -1.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.569 -6.962 -0.064 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.959 -8.874 0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.308 -9.303 -0.412 1.00 0.00 H new ATOM 259 N ALA A 16 -2.480 -8.040 1.619 1.00 0.00 N ATOM 260 CA ALA A 16 -3.198 -8.351 2.842 1.00 0.00 C ATOM 261 C ALA A 16 -4.481 -7.517 2.901 1.00 0.00 C ATOM 262 O ALA A 16 -5.325 -7.732 3.769 1.00 0.00 O ATOM 263 CB ALA A 16 -2.288 -8.103 4.046 1.00 0.00 C ATOM 0 H ALA A 16 -1.683 -7.415 1.739 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.485 -9.402 2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.827 -8.337 4.964 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.405 -8.738 3.972 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.982 -7.057 4.061 1.00 0.00 H new ATOM 269 N ASN A 17 -4.584 -6.584 1.966 1.00 0.00 N ATOM 270 CA ASN A 17 -5.749 -5.718 1.900 1.00 0.00 C ATOM 271 C ASN A 17 -6.743 -6.283 0.883 1.00 0.00 C ATOM 272 O ASN A 17 -7.953 -6.127 1.040 1.00 0.00 O ATOM 273 CB ASN A 17 -5.362 -4.308 1.450 1.00 0.00 C ATOM 274 CG ASN A 17 -4.511 -3.608 2.512 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.837 -2.539 3.001 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.404 -4.270 2.839 1.00 0.00 N ATOM 0 H ASN A 17 -3.881 -6.409 1.248 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.191 -5.671 2.895 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.809 -4.361 0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.262 -3.724 1.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.768 -3.886 3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.191 -5.161 2.390 1.00 0.00 H new ATOM 283 N GLU A 18 -6.195 -6.926 -0.137 1.00 0.00 N ATOM 284 CA GLU A 18 -7.018 -7.515 -1.180 1.00 0.00 C ATOM 285 C GLU A 18 -7.174 -6.537 -2.347 1.00 0.00 C ATOM 286 O GLU A 18 -7.721 -6.893 -3.389 1.00 0.00 O ATOM 287 CB GLU A 18 -8.382 -7.935 -0.630 1.00 0.00 C ATOM 288 CG GLU A 18 -9.469 -6.939 -1.036 1.00 0.00 C ATOM 289 CD GLU A 18 -10.837 -7.369 -0.502 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.681 -6.468 -0.313 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.006 -8.591 -0.296 1.00 0.00 O ATOM 0 H GLU A 18 -5.191 -7.052 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.520 -8.412 -1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.637 -8.928 -1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.334 -8.003 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.221 -5.949 -0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.507 -6.861 -2.123 1.00 0.00 H new ATOM 299 N ALA A 19 -6.687 -5.324 -2.131 1.00 0.00 N ATOM 300 CA ALA A 19 -6.766 -4.294 -3.152 1.00 0.00 C ATOM 301 C ALA A 19 -7.379 -3.028 -2.547 1.00 0.00 C ATOM 302 O ALA A 19 -7.574 -2.035 -3.245 1.00 0.00 O ATOM 303 CB ALA A 19 -7.569 -4.817 -4.345 1.00 0.00 C ATOM 0 H ALA A 19 -6.236 -5.032 -1.264 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.771 -4.038 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.628 -4.044 -5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.077 -5.698 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.575 -5.082 -4.019 1.00 0.00 H new ATOM 309 N GLU A 20 -7.664 -3.108 -1.256 1.00 0.00 N ATOM 310 CA GLU A 20 -8.250 -1.982 -0.549 1.00 0.00 C ATOM 311 C GLU A 20 -7.175 -0.946 -0.215 1.00 0.00 C ATOM 312 O GLU A 20 -6.941 -0.017 -0.986 1.00 0.00 O ATOM 313 CB GLU A 20 -8.976 -2.446 0.715 1.00 0.00 C ATOM 314 CG GLU A 20 -10.148 -3.364 0.368 1.00 0.00 C ATOM 315 CD GLU A 20 -11.340 -3.106 1.294 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.113 -3.100 2.523 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.451 -2.921 0.751 1.00 0.00 O ATOM 0 H GLU A 20 -7.500 -3.935 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.987 -1.514 -1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.278 -2.972 1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.339 -1.580 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.446 -3.203 -0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.836 -4.405 0.452 1.00 0.00 H new ATOM 325 N THR A 21 -6.547 -1.141 0.937 1.00 0.00 N ATOM 326 CA THR A 21 -5.502 -0.237 1.382 1.00 0.00 C ATOM 327 C THR A 21 -5.812 1.196 0.941 1.00 0.00 C ATOM 328 O THR A 21 -6.526 1.922 1.632 1.00 0.00 O ATOM 329 CB THR A 21 -4.166 -0.759 0.852 1.00 0.00 C ATOM 330 OG1 THR A 21 -3.418 0.421 0.568 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.304 -1.447 -0.508 1.00 0.00 C ATOM 0 H THR A 21 -6.743 -1.913 1.575 1.00 0.00 H new ATOM 0 HA THR A 21 -5.446 -0.204 2.470 1.00 0.00 H new ATOM 0 HB THR A 21 -3.740 -1.458 1.572 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.944 0.311 -0.282 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.327 -1.799 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.984 -2.294 -0.420 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.700 -0.738 -1.236 1.00 0.00 H new ATOM 339 N THR A 22 -5.262 1.559 -0.208 1.00 0.00 N ATOM 340 CA THR A 22 -5.471 2.891 -0.749 1.00 0.00 C ATOM 341 C THR A 22 -5.000 3.952 0.247 1.00 0.00 C ATOM 342 O THR A 22 -3.852 4.392 0.193 1.00 0.00 O ATOM 343 CB THR A 22 -6.948 3.023 -1.124 1.00 0.00 C ATOM 344 OG1 THR A 22 -7.114 2.112 -2.208 1.00 0.00 O ATOM 345 CG2 THR A 22 -7.280 4.388 -1.729 1.00 0.00 C ATOM 0 H THR A 22 -4.672 0.954 -0.779 1.00 0.00 H new ATOM 0 HA THR A 22 -4.877 3.049 -1.649 1.00 0.00 H new ATOM 0 HB THR A 22 -7.563 2.861 -0.239 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.490 1.271 -1.874 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.341 4.428 -1.977 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.046 5.172 -1.009 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.690 4.538 -2.633 1.00 0.00 H new ATOM 353 N THR A 23 -5.909 4.332 1.132 1.00 0.00 N ATOM 354 CA THR A 23 -5.601 5.333 2.139 1.00 0.00 C ATOM 355 C THR A 23 -4.219 5.072 2.745 1.00 0.00 C ATOM 356 O THR A 23 -3.646 4.001 2.553 1.00 0.00 O ATOM 357 CB THR A 23 -6.728 5.327 3.173 1.00 0.00 C ATOM 358 OG1 THR A 23 -6.695 4.009 3.716 1.00 0.00 O ATOM 359 CG2 THR A 23 -8.113 5.429 2.530 1.00 0.00 C ATOM 0 H THR A 23 -6.860 3.965 1.173 1.00 0.00 H new ATOM 0 HA THR A 23 -5.547 6.330 1.702 1.00 0.00 H new ATOM 0 HB THR A 23 -6.587 6.155 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.394 3.918 4.397 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.877 5.421 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.183 6.357 1.963 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.267 4.582 1.861 1.00 0.00 H new ATOM 367 N ALA A 24 -3.727 6.069 3.465 1.00 0.00 N ATOM 368 CA ALA A 24 -2.424 5.962 4.100 1.00 0.00 C ATOM 369 C ALA A 24 -2.377 6.885 5.319 1.00 0.00 C ATOM 370 O ALA A 24 -1.404 7.611 5.516 1.00 0.00 O ATOM 371 CB ALA A 24 -1.330 6.287 3.079 1.00 0.00 C ATOM 0 H ALA A 24 -4.207 6.955 3.623 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.251 4.945 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.353 6.207 3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.388 5.584 2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.470 7.302 2.706 1.00 0.00 H new ATOM 377 N SER A 25 -3.443 6.828 6.104 1.00 0.00 N ATOM 378 CA SER A 25 -3.536 7.650 7.299 1.00 0.00 C ATOM 379 C SER A 25 -2.294 7.449 8.171 1.00 0.00 C ATOM 380 O SER A 25 -2.196 6.465 8.902 1.00 0.00 O ATOM 381 CB SER A 25 -4.801 7.323 8.094 1.00 0.00 C ATOM 382 OG SER A 25 -5.936 8.036 7.609 1.00 0.00 O ATOM 0 H SER A 25 -4.249 6.226 5.936 1.00 0.00 H new ATOM 0 HA SER A 25 -3.591 8.695 6.992 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.996 6.252 8.041 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.642 7.566 9.145 1.00 0.00 H new ATOM 0 HG SER A 25 -6.724 7.798 8.142 1.00 0.00 H new TER 388 SER A 25