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 Set 1.1: A 17 ASN : amide:sc= -10! C(o=-9.6!,f=-15!) USER MOD Set 1.2: A 21 THR OG1 : rot -143:sc= 0.458 USER MOD Single : A 1 ALA N :NH3+ -138:sc= -4.14! (180deg=-7.29!) USER MOD Single : A 2 LYS NZ :NH3+ -173:sc= -1.47! (180deg=-1.51!) USER MOD Single : A 4 ASN : amide:sc= -0.0103 X(o=-0.01,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= -4.16! C(o=-4.2!,f=-4.5!) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00174 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 10.686 3.492 -0.592 1.00 0.00 N ATOM 2 CA ALA A 1 11.228 3.258 0.737 1.00 0.00 C ATOM 3 C ALA A 1 10.198 3.681 1.785 1.00 0.00 C ATOM 4 O ALA A 1 9.905 4.867 1.929 1.00 0.00 O ATOM 5 CB ALA A 1 12.553 4.007 0.886 1.00 0.00 C ATOM 0 H1 ALA A 1 10.919 2.688 -1.209 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.653 3.594 -0.532 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.098 4.362 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 1 11.434 2.198 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.960 3.832 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.260 3.649 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.385 5.075 0.745 1.00 0.00 H new ATOM 11 N LYS A 2 9.675 2.688 2.490 1.00 0.00 N ATOM 12 CA LYS A 2 8.683 2.943 3.521 1.00 0.00 C ATOM 13 C LYS A 2 8.937 4.320 4.137 1.00 0.00 C ATOM 14 O LYS A 2 7.996 5.049 4.446 1.00 0.00 O ATOM 15 CB LYS A 2 8.668 1.803 4.542 1.00 0.00 C ATOM 16 CG LYS A 2 10.060 1.581 5.135 1.00 0.00 C ATOM 17 CD LYS A 2 10.328 2.551 6.288 1.00 0.00 C ATOM 18 CE LYS A 2 11.805 2.948 6.338 1.00 0.00 C ATOM 19 NZ LYS A 2 12.063 3.840 7.491 1.00 0.00 N ATOM 0 H LYS A 2 9.920 1.705 2.367 1.00 0.00 H new ATOM 0 HA LYS A 2 7.682 2.967 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.961 2.033 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.322 0.886 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.148 0.555 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.815 1.715 4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.712 3.442 6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.040 2.088 7.232 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.425 2.055 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.084 3.451 5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.039 4.195 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.401 4.642 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.930 3.311 8.376 1.00 0.00 H new ATOM 33 N VAL A 3 10.214 4.634 4.299 1.00 0.00 N ATOM 34 CA VAL A 3 10.604 5.909 4.875 1.00 0.00 C ATOM 35 C VAL A 3 10.009 7.044 4.038 1.00 0.00 C ATOM 36 O VAL A 3 8.867 7.446 4.254 1.00 0.00 O ATOM 37 CB VAL A 3 12.128 5.988 4.990 1.00 0.00 C ATOM 38 CG1 VAL A 3 12.802 5.454 3.724 1.00 0.00 C ATOM 39 CG2 VAL A 3 12.583 7.417 5.292 1.00 0.00 C ATOM 0 H VAL A 3 10.992 4.027 4.041 1.00 0.00 H new ATOM 0 HA VAL A 3 10.210 6.008 5.886 1.00 0.00 H new ATOM 0 HB VAL A 3 12.433 5.357 5.824 1.00 0.00 H new ATOM 0 HG11 VAL A 3 13.885 5.522 3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 3 12.517 4.413 3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 3 12.485 6.047 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.670 7.444 5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.259 8.079 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.145 7.747 6.234 1.00 0.00 H new ATOM 49 N ASN A 4 10.810 7.528 3.100 1.00 0.00 N ATOM 50 CA ASN A 4 10.375 8.609 2.230 1.00 0.00 C ATOM 51 C ASN A 4 8.895 8.423 1.894 1.00 0.00 C ATOM 52 O ASN A 4 8.090 9.330 2.098 1.00 0.00 O ATOM 53 CB ASN A 4 11.163 8.609 0.918 1.00 0.00 C ATOM 54 CG ASN A 4 12.040 9.857 0.806 1.00 0.00 C ATOM 55 OD1 ASN A 4 11.913 10.655 -0.110 1.00 0.00 O ATOM 56 ND2 ASN A 4 12.934 9.980 1.782 1.00 0.00 N ATOM 0 H ASN A 4 11.757 7.192 2.923 1.00 0.00 H new ATOM 0 HA ASN A 4 10.543 9.551 2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.786 7.716 0.864 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.473 8.568 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.568 10.779 1.795 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.986 9.275 2.518 1.00 0.00 H new ATOM 63 N ILE A 5 8.580 7.241 1.383 1.00 0.00 N ATOM 64 CA ILE A 5 7.211 6.926 1.016 1.00 0.00 C ATOM 65 C ILE A 5 6.933 5.451 1.319 1.00 0.00 C ATOM 66 O ILE A 5 7.656 4.827 2.093 1.00 0.00 O ATOM 67 CB ILE A 5 6.942 7.316 -0.439 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.674 6.378 -1.401 1.00 0.00 C ATOM 69 CG2 ILE A 5 7.296 8.783 -0.687 1.00 0.00 C ATOM 70 CD1 ILE A 5 8.971 5.857 -0.779 1.00 0.00 C ATOM 0 H ILE A 5 9.250 6.491 1.215 1.00 0.00 H new ATOM 0 HA ILE A 5 6.512 7.512 1.613 1.00 0.00 H new ATOM 0 HB ILE A 5 5.875 7.206 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.028 5.539 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.897 6.905 -2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.096 9.035 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.693 9.418 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.352 8.944 -0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.471 5.193 -1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.625 6.697 -0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.742 5.310 0.135 1.00 0.00 H new ATOM 82 N LYS A 6 5.884 4.939 0.691 1.00 0.00 N ATOM 83 CA LYS A 6 5.502 3.549 0.885 1.00 0.00 C ATOM 84 C LYS A 6 5.053 2.959 -0.453 1.00 0.00 C ATOM 85 O LYS A 6 3.862 2.742 -0.670 1.00 0.00 O ATOM 86 CB LYS A 6 4.454 3.433 1.992 1.00 0.00 C ATOM 87 CG LYS A 6 4.088 4.809 2.551 1.00 0.00 C ATOM 88 CD LYS A 6 2.794 5.328 1.921 1.00 0.00 C ATOM 89 CE LYS A 6 2.643 4.828 0.484 1.00 0.00 C ATOM 90 NZ LYS A 6 1.742 5.716 -0.284 1.00 0.00 N ATOM 0 H LYS A 6 5.287 5.460 0.049 1.00 0.00 H new ATOM 0 HA LYS A 6 6.355 2.961 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.560 2.946 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.836 2.801 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.971 4.747 3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.899 5.512 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.940 5.001 2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.792 6.418 1.932 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.620 4.788 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.247 3.813 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.651 5.361 -1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.805 5.734 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.136 6.678 -0.302 1.00 0.00 H new ATOM 104 N PRO A 7 6.055 2.709 -1.337 1.00 0.00 N ATOM 105 CA PRO A 7 5.775 2.147 -2.648 1.00 0.00 C ATOM 106 C PRO A 7 5.446 0.657 -2.546 1.00 0.00 C ATOM 107 O PRO A 7 4.569 0.162 -3.251 1.00 0.00 O ATOM 108 CB PRO A 7 7.023 2.426 -3.470 1.00 0.00 C ATOM 109 CG PRO A 7 8.128 2.714 -2.466 1.00 0.00 C ATOM 110 CD PRO A 7 7.477 2.953 -1.114 1.00 0.00 C ATOM 0 HA PRO A 7 4.898 2.591 -3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.277 1.571 -4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.870 3.275 -4.137 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.823 1.876 -2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.704 3.587 -2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.880 2.281 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.654 3.970 -0.764 1.00 0.00 H new ATOM 118 N LEU A 8 6.167 -0.017 -1.662 1.00 0.00 N ATOM 119 CA LEU A 8 5.963 -1.441 -1.460 1.00 0.00 C ATOM 120 C LEU A 8 4.808 -1.651 -0.478 1.00 0.00 C ATOM 121 O LEU A 8 4.064 -2.625 -0.588 1.00 0.00 O ATOM 122 CB LEU A 8 7.267 -2.114 -1.028 1.00 0.00 C ATOM 123 CG LEU A 8 8.122 -2.705 -2.150 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.609 -2.440 -1.904 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.827 -4.194 -2.338 1.00 0.00 C ATOM 0 H LEU A 8 6.893 0.397 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 8 5.679 -1.922 -2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.868 -1.383 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.025 -2.911 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 8 7.857 -2.205 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.195 -2.871 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.785 -1.365 -1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.908 -2.895 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.448 -4.589 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.047 -4.728 -1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.776 -4.327 -2.593 1.00 0.00 H new ATOM 137 N GLU A 9 4.694 -0.723 0.460 1.00 0.00 N ATOM 138 CA GLU A 9 3.643 -0.794 1.460 1.00 0.00 C ATOM 139 C GLU A 9 2.272 -0.855 0.785 1.00 0.00 C ATOM 140 O GLU A 9 1.281 -1.224 1.415 1.00 0.00 O ATOM 141 CB GLU A 9 3.726 0.388 2.429 1.00 0.00 C ATOM 142 CG GLU A 9 2.403 1.155 2.471 1.00 0.00 C ATOM 143 CD GLU A 9 2.439 2.253 3.536 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.389 2.223 4.349 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.519 3.097 3.513 1.00 0.00 O ATOM 0 H GLU A 9 5.313 0.083 0.549 1.00 0.00 H new ATOM 0 HA GLU A 9 3.782 -1.706 2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.974 0.028 3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.530 1.058 2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.204 1.597 1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.585 0.466 2.682 1.00 0.00 H new ATOM 153 N ASP A 10 2.257 -0.488 -0.487 1.00 0.00 N ATOM 154 CA ASP A 10 1.024 -0.497 -1.255 1.00 0.00 C ATOM 155 C ASP A 10 0.968 -1.765 -2.110 1.00 0.00 C ATOM 156 O ASP A 10 -0.067 -2.079 -2.694 1.00 0.00 O ATOM 157 CB ASP A 10 0.950 0.710 -2.193 1.00 0.00 C ATOM 158 CG ASP A 10 -0.162 1.710 -1.874 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.425 2.565 -2.748 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.724 1.600 -0.762 1.00 0.00 O ATOM 0 H ASP A 10 3.080 -0.182 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 10 0.191 -0.460 -0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.906 1.232 -2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.813 0.351 -3.213 1.00 0.00 H new ATOM 166 N LYS A 11 2.096 -2.459 -2.155 1.00 0.00 N ATOM 167 CA LYS A 11 2.189 -3.685 -2.928 1.00 0.00 C ATOM 168 C LYS A 11 2.135 -4.887 -1.982 1.00 0.00 C ATOM 169 O LYS A 11 1.744 -5.979 -2.383 1.00 0.00 O ATOM 170 CB LYS A 11 3.430 -3.662 -3.822 1.00 0.00 C ATOM 171 CG LYS A 11 3.865 -2.226 -4.119 1.00 0.00 C ATOM 172 CD LYS A 11 3.198 -1.703 -5.392 1.00 0.00 C ATOM 173 CE LYS A 11 3.322 -0.181 -5.490 1.00 0.00 C ATOM 174 NZ LYS A 11 2.743 0.306 -6.762 1.00 0.00 N ATOM 0 H LYS A 11 2.953 -2.195 -1.669 1.00 0.00 H new ATOM 0 HA LYS A 11 1.338 -3.773 -3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.244 -4.199 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.219 -4.183 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.606 -1.583 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.949 -2.186 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.659 -2.166 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.146 -1.987 -5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.811 0.286 -4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.371 0.109 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.836 1.341 -6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.249 -0.126 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.737 0.046 -6.808 1.00 0.00 H new ATOM 188 N ILE A 12 2.534 -4.639 -0.742 1.00 0.00 N ATOM 189 CA ILE A 12 2.535 -5.686 0.265 1.00 0.00 C ATOM 190 C ILE A 12 1.218 -5.642 1.044 1.00 0.00 C ATOM 191 O ILE A 12 0.866 -6.601 1.730 1.00 0.00 O ATOM 192 CB ILE A 12 3.777 -5.575 1.152 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.809 -4.232 1.883 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.052 -5.819 0.342 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.834 -4.225 3.063 1.00 0.00 C ATOM 0 H ILE A 12 2.858 -3.730 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 12 2.594 -6.667 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 12 3.726 -6.354 1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.819 -4.033 2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.552 -3.431 1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.920 -5.734 0.996 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.021 -6.818 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.124 -5.079 -0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.877 -3.258 3.565 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.821 -4.400 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.108 -5.011 3.766 1.00 0.00 H new ATOM 207 N LEU A 13 0.526 -4.519 0.912 1.00 0.00 N ATOM 208 CA LEU A 13 -0.743 -4.336 1.594 1.00 0.00 C ATOM 209 C LEU A 13 -1.879 -4.812 0.684 1.00 0.00 C ATOM 210 O LEU A 13 -2.655 -5.687 1.060 1.00 0.00 O ATOM 211 CB LEU A 13 -0.896 -2.888 2.064 1.00 0.00 C ATOM 212 CG LEU A 13 -0.044 -2.481 3.267 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.327 -1.033 3.673 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.242 -3.451 4.433 1.00 0.00 C ATOM 0 H LEU A 13 0.821 -3.726 0.342 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.781 -4.944 2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.652 -2.229 1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.944 -2.716 2.311 1.00 0.00 H new ATOM 0 HG LEU A 13 1.005 -2.536 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.291 -0.768 4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.095 -0.370 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.379 -0.928 3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.375 -3.138 5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.290 -3.452 4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.048 -4.455 4.124 1.00 0.00 H new ATOM 226 N VAL A 14 -1.939 -4.212 -0.496 1.00 0.00 N ATOM 227 CA VAL A 14 -2.966 -4.561 -1.462 1.00 0.00 C ATOM 228 C VAL A 14 -3.185 -6.075 -1.440 1.00 0.00 C ATOM 229 O VAL A 14 -4.255 -6.555 -1.812 1.00 0.00 O ATOM 230 CB VAL A 14 -2.585 -4.032 -2.845 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.201 -4.894 -3.951 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.991 -2.566 -3.003 1.00 0.00 C ATOM 0 H VAL A 14 -1.292 -3.486 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.914 -4.091 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.501 -4.091 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.915 -4.496 -4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.840 -5.918 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.287 -4.882 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.708 -2.215 -3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.070 -2.472 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.485 -1.965 -2.248 1.00 0.00 H new ATOM 242 N GLN A 15 -2.157 -6.784 -1.000 1.00 0.00 N ATOM 243 CA GLN A 15 -2.223 -8.234 -0.925 1.00 0.00 C ATOM 244 C GLN A 15 -3.048 -8.664 0.290 1.00 0.00 C ATOM 245 O GLN A 15 -4.035 -9.384 0.152 1.00 0.00 O ATOM 246 CB GLN A 15 -0.823 -8.846 -0.883 1.00 0.00 C ATOM 247 CG GLN A 15 0.246 -7.791 -1.174 1.00 0.00 C ATOM 248 CD GLN A 15 1.565 -8.446 -1.590 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.990 -8.375 -2.731 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.185 -9.087 -0.603 1.00 0.00 N ATOM 0 H GLN A 15 -1.272 -6.381 -0.691 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.716 -8.603 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.645 -9.288 0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.752 -9.652 -1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.100 -7.127 -1.966 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.405 -7.176 -0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.773 -9.107 0.330 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.072 -9.558 -0.779 1.00 0.00 H new ATOM 259 N ALA A 16 -2.611 -8.206 1.454 1.00 0.00 N ATOM 260 CA ALA A 16 -3.296 -8.534 2.693 1.00 0.00 C ATOM 261 C ALA A 16 -4.548 -7.665 2.825 1.00 0.00 C ATOM 262 O ALA A 16 -5.370 -7.885 3.713 1.00 0.00 O ATOM 263 CB ALA A 16 -2.334 -8.355 3.870 1.00 0.00 C ATOM 0 H ALA A 16 -1.791 -7.610 1.565 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.618 -9.575 2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.847 -8.601 4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.477 -9.016 3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.992 -7.321 3.907 1.00 0.00 H new ATOM 269 N ASN A 17 -4.652 -6.695 1.929 1.00 0.00 N ATOM 270 CA ASN A 17 -5.790 -5.791 1.934 1.00 0.00 C ATOM 271 C ASN A 17 -6.870 -6.332 0.995 1.00 0.00 C ATOM 272 O ASN A 17 -8.062 -6.140 1.237 1.00 0.00 O ATOM 273 CB ASN A 17 -5.390 -4.399 1.440 1.00 0.00 C ATOM 274 CG ASN A 17 -4.467 -3.706 2.444 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.710 -2.596 2.889 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.395 -4.421 2.776 1.00 0.00 N ATOM 0 H ASN A 17 -3.967 -6.515 1.195 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.159 -5.719 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.888 -4.482 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.283 -3.794 1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.717 -4.046 3.440 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.251 -5.344 2.367 1.00 0.00 H new ATOM 283 N GLU A 18 -6.416 -6.999 -0.056 1.00 0.00 N ATOM 284 CA GLU A 18 -7.329 -7.570 -1.031 1.00 0.00 C ATOM 285 C GLU A 18 -7.570 -6.582 -2.175 1.00 0.00 C ATOM 286 O GLU A 18 -8.261 -6.901 -3.141 1.00 0.00 O ATOM 287 CB GLU A 18 -8.649 -7.979 -0.374 1.00 0.00 C ATOM 288 CG GLU A 18 -9.756 -6.971 -0.689 1.00 0.00 C ATOM 289 CD GLU A 18 -11.071 -7.374 -0.023 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.993 -7.762 -0.774 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.127 -7.285 1.223 1.00 0.00 O ATOM 0 H GLU A 18 -5.428 -7.157 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.872 -8.470 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.943 -8.968 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.515 -8.051 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.459 -5.980 -0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.896 -6.905 -1.768 1.00 0.00 H new ATOM 299 N ALA A 19 -6.986 -5.402 -2.027 1.00 0.00 N ATOM 300 CA ALA A 19 -7.129 -4.365 -3.035 1.00 0.00 C ATOM 301 C ALA A 19 -8.112 -3.304 -2.535 1.00 0.00 C ATOM 302 O ALA A 19 -8.621 -2.506 -3.320 1.00 0.00 O ATOM 303 CB ALA A 19 -7.573 -4.995 -4.357 1.00 0.00 C ATOM 0 H ALA A 19 -6.413 -5.141 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.174 -3.871 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.680 -4.217 -5.113 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.826 -5.718 -4.684 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.529 -5.499 -4.217 1.00 0.00 H new ATOM 309 N GLU A 20 -8.348 -3.331 -1.231 1.00 0.00 N ATOM 310 CA GLU A 20 -9.261 -2.381 -0.618 1.00 0.00 C ATOM 311 C GLU A 20 -8.585 -1.018 -0.464 1.00 0.00 C ATOM 312 O GLU A 20 -8.720 -0.153 -1.329 1.00 0.00 O ATOM 313 CB GLU A 20 -9.764 -2.899 0.731 1.00 0.00 C ATOM 314 CG GLU A 20 -10.675 -4.114 0.547 1.00 0.00 C ATOM 315 CD GLU A 20 -12.087 -3.822 1.059 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.270 -3.893 2.294 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.953 -3.536 0.204 1.00 0.00 O ATOM 0 H GLU A 20 -7.923 -3.995 -0.583 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.125 -2.263 -1.271 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.916 -3.168 1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.307 -2.108 1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.716 -4.386 -0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.260 -4.969 1.081 1.00 0.00 H new ATOM 325 N THR A 21 -7.872 -0.867 0.642 1.00 0.00 N ATOM 326 CA THR A 21 -7.175 0.376 0.918 1.00 0.00 C ATOM 327 C THR A 21 -6.620 0.977 -0.375 1.00 0.00 C ATOM 328 O THR A 21 -5.556 0.577 -0.844 1.00 0.00 O ATOM 329 CB THR A 21 -6.096 0.092 1.967 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.238 -0.854 1.332 1.00 0.00 O ATOM 331 CG2 THR A 21 -6.645 -0.659 3.181 1.00 0.00 C ATOM 0 H THR A 21 -7.762 -1.586 1.358 1.00 0.00 H new ATOM 0 HA THR A 21 -7.854 1.126 1.323 1.00 0.00 H new ATOM 0 HB THR A 21 -5.648 1.031 2.293 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.927 -1.508 1.992 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.840 -0.835 3.894 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.426 -0.064 3.655 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.061 -1.614 2.860 1.00 0.00 H new ATOM 339 N THR A 22 -7.369 1.929 -0.914 1.00 0.00 N ATOM 340 CA THR A 22 -6.966 2.588 -2.146 1.00 0.00 C ATOM 341 C THR A 22 -5.644 3.331 -1.944 1.00 0.00 C ATOM 342 O THR A 22 -4.823 2.932 -1.120 1.00 0.00 O ATOM 343 CB THR A 22 -8.112 3.499 -2.590 1.00 0.00 C ATOM 344 OG1 THR A 22 -8.110 4.553 -1.633 1.00 0.00 O ATOM 345 CG2 THR A 22 -9.483 2.842 -2.419 1.00 0.00 C ATOM 0 H THR A 22 -8.251 2.259 -0.521 1.00 0.00 H new ATOM 0 HA THR A 22 -6.779 1.865 -2.940 1.00 0.00 H new ATOM 0 HB THR A 22 -7.970 3.776 -3.635 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.822 5.191 -1.847 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.260 3.531 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.527 1.932 -3.017 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.639 2.594 -1.369 1.00 0.00 H new ATOM 353 N THR A 23 -5.476 4.398 -2.713 1.00 0.00 N ATOM 354 CA THR A 23 -4.269 5.199 -2.629 1.00 0.00 C ATOM 355 C THR A 23 -4.356 6.174 -1.452 1.00 0.00 C ATOM 356 O THR A 23 -5.270 6.086 -0.635 1.00 0.00 O ATOM 357 CB THR A 23 -4.066 5.892 -3.978 1.00 0.00 C ATOM 358 OG1 THR A 23 -5.009 6.960 -3.964 1.00 0.00 O ATOM 359 CG2 THR A 23 -4.507 5.021 -5.155 1.00 0.00 C ATOM 0 H THR A 23 -6.158 4.725 -3.398 1.00 0.00 H new ATOM 0 HA THR A 23 -3.395 4.578 -2.432 1.00 0.00 H new ATOM 0 HB THR A 23 -3.015 6.157 -4.096 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.945 7.464 -4.802 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.342 5.560 -6.088 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.928 4.098 -5.161 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.566 4.784 -5.055 1.00 0.00 H new ATOM 367 N ALA A 24 -3.391 7.081 -1.404 1.00 0.00 N ATOM 368 CA ALA A 24 -3.346 8.070 -0.341 1.00 0.00 C ATOM 369 C ALA A 24 -2.521 9.273 -0.804 1.00 0.00 C ATOM 370 O ALA A 24 -3.077 10.295 -1.203 1.00 0.00 O ATOM 371 CB ALA A 24 -2.782 7.431 0.929 1.00 0.00 C ATOM 0 H ALA A 24 -2.634 7.151 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.349 8.428 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.749 8.174 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.420 6.601 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.775 7.062 0.734 1.00 0.00 H new ATOM 377 N SER A 25 -1.208 9.110 -0.736 1.00 0.00 N ATOM 378 CA SER A 25 -0.300 10.170 -1.144 1.00 0.00 C ATOM 379 C SER A 25 0.509 9.725 -2.365 1.00 0.00 C ATOM 380 O SER A 25 -0.014 9.677 -3.476 1.00 0.00 O ATOM 381 CB SER A 25 0.636 10.562 0.001 1.00 0.00 C ATOM 382 OG SER A 25 0.990 11.941 -0.050 1.00 0.00 O ATOM 0 H SER A 25 -0.751 8.261 -0.405 1.00 0.00 H new ATOM 0 HA SER A 25 -0.892 11.046 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.153 10.346 0.954 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.539 9.954 -0.044 1.00 0.00 H new ATOM 0 HG SER A 25 1.587 12.153 0.698 1.00 0.00 H new TER 388 SER A 25