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 180:sc= 0 USER MOD Set 1.2: A 22 THR OG1 : rot 8:sc= 0.496 USER MOD Single : A 1 ALA N :NH3+ -144:sc= -5.37! (180deg=-8.41!) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= -7.83! (180deg=-9.35!) USER MOD Single : A 4 ASN : amide:sc=-0.00805 X(o=-0.0081,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -1.68! (180deg=-2.69!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.395 X(o=-0.4,f=-0.43) USER MOD Single : A 17 ASN : amide:sc= -12.7! C(o=-13!,f=-13!) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0853 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.050 6.851 3.956 1.00 0.00 N ATOM 2 CA ALA A 1 2.847 6.980 3.153 1.00 0.00 C ATOM 3 C ALA A 1 3.182 6.687 1.689 1.00 0.00 C ATOM 4 O ALA A 1 4.094 7.290 1.124 1.00 0.00 O ATOM 5 CB ALA A 1 2.250 8.375 3.346 1.00 0.00 C ATOM 0 H1 ALA A 1 3.807 6.448 4.883 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.725 6.225 3.472 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.481 7.788 4.088 1.00 0.00 H new ATOM 0 HA ALA A 1 2.095 6.257 3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.347 8.471 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.002 8.522 4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.975 9.127 3.036 1.00 0.00 H new ATOM 11 N LYS A 2 2.426 5.762 1.115 1.00 0.00 N ATOM 12 CA LYS A 2 2.631 5.381 -0.272 1.00 0.00 C ATOM 13 C LYS A 2 3.121 6.597 -1.063 1.00 0.00 C ATOM 14 O LYS A 2 3.920 6.461 -1.987 1.00 0.00 O ATOM 15 CB LYS A 2 1.364 4.744 -0.846 1.00 0.00 C ATOM 16 CG LYS A 2 0.397 5.812 -1.360 1.00 0.00 C ATOM 17 CD LYS A 2 -0.248 6.572 -0.199 1.00 0.00 C ATOM 18 CE LYS A 2 -0.899 7.868 -0.686 1.00 0.00 C ATOM 19 NZ LYS A 2 -0.052 8.522 -1.709 1.00 0.00 N ATOM 0 H LYS A 2 1.670 5.265 1.586 1.00 0.00 H new ATOM 0 HA LYS A 2 3.405 4.618 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.629 4.067 -1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.875 4.144 -0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.930 6.510 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.377 5.344 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.997 5.942 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.506 6.800 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.883 7.653 -1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.050 8.544 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.188 9.552 -1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.947 8.297 -1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.319 8.177 -2.653 1.00 0.00 H new ATOM 33 N VAL A 3 2.621 7.760 -0.668 1.00 0.00 N ATOM 34 CA VAL A 3 2.997 8.998 -1.328 1.00 0.00 C ATOM 35 C VAL A 3 4.522 9.131 -1.323 1.00 0.00 C ATOM 36 O VAL A 3 5.206 8.501 -2.128 1.00 0.00 O ATOM 37 CB VAL A 3 2.292 10.181 -0.662 1.00 0.00 C ATOM 38 CG1 VAL A 3 2.387 10.088 0.862 1.00 0.00 C ATOM 39 CG2 VAL A 3 2.856 11.511 -1.167 1.00 0.00 C ATOM 0 H VAL A 3 1.959 7.870 0.100 1.00 0.00 H new ATOM 0 HA VAL A 3 2.675 8.989 -2.369 1.00 0.00 H new ATOM 0 HB VAL A 3 1.238 10.140 -0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.878 10.941 1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.916 9.165 1.200 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.435 10.092 1.162 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.337 12.335 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.920 11.565 -0.938 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.713 11.581 -2.245 1.00 0.00 H new ATOM 49 N ASN A 4 5.008 9.954 -0.406 1.00 0.00 N ATOM 50 CA ASN A 4 6.440 10.178 -0.286 1.00 0.00 C ATOM 51 C ASN A 4 7.177 8.854 -0.491 1.00 0.00 C ATOM 52 O ASN A 4 8.073 8.761 -1.328 1.00 0.00 O ATOM 53 CB ASN A 4 6.799 10.709 1.103 1.00 0.00 C ATOM 54 CG ASN A 4 7.298 12.153 1.025 1.00 0.00 C ATOM 55 OD1 ASN A 4 8.425 12.467 1.374 1.00 0.00 O ATOM 56 ND2 ASN A 4 6.400 13.011 0.550 1.00 0.00 N ATOM 0 H ASN A 4 4.437 10.474 0.261 1.00 0.00 H new ATOM 0 HA ASN A 4 6.732 10.910 -1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.926 10.657 1.753 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.568 10.078 1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.637 13.999 0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.474 12.681 0.276 1.00 0.00 H new ATOM 63 N ILE A 5 6.772 7.860 0.287 1.00 0.00 N ATOM 64 CA ILE A 5 7.383 6.544 0.200 1.00 0.00 C ATOM 65 C ILE A 5 6.305 5.473 0.374 1.00 0.00 C ATOM 66 O ILE A 5 5.164 5.663 -0.045 1.00 0.00 O ATOM 67 CB ILE A 5 8.536 6.424 1.200 1.00 0.00 C ATOM 68 CG1 ILE A 5 8.011 6.308 2.631 1.00 0.00 C ATOM 69 CG2 ILE A 5 9.522 7.583 1.041 1.00 0.00 C ATOM 70 CD1 ILE A 5 6.685 7.055 2.791 1.00 0.00 C ATOM 0 H ILE A 5 6.028 7.940 0.980 1.00 0.00 H new ATOM 0 HA ILE A 5 7.826 6.393 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 5 9.082 5.506 0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.874 5.258 2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.747 6.713 3.326 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.331 7.474 1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.933 7.575 0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.005 8.527 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.334 6.957 3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.831 8.110 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.945 6.632 2.112 1.00 0.00 H new ATOM 82 N LYS A 6 6.704 4.371 0.991 1.00 0.00 N ATOM 83 CA LYS A 6 5.787 3.270 1.224 1.00 0.00 C ATOM 84 C LYS A 6 5.198 2.810 -0.111 1.00 0.00 C ATOM 85 O LYS A 6 4.004 2.527 -0.202 1.00 0.00 O ATOM 86 CB LYS A 6 4.730 3.663 2.260 1.00 0.00 C ATOM 87 CG LYS A 6 5.379 4.021 3.598 1.00 0.00 C ATOM 88 CD LYS A 6 6.157 2.833 4.166 1.00 0.00 C ATOM 89 CE LYS A 6 7.666 3.050 4.031 1.00 0.00 C ATOM 90 NZ LYS A 6 8.107 4.167 4.895 1.00 0.00 N ATOM 0 H LYS A 6 7.651 4.217 1.337 1.00 0.00 H new ATOM 0 HA LYS A 6 6.316 2.417 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.154 4.512 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.030 2.840 2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.050 4.870 3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.611 4.330 4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.899 2.693 5.216 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.869 1.921 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.197 2.138 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.917 3.265 2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.931 4.634 4.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.333 4.855 4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.367 3.799 5.832 1.00 0.00 H new ATOM 104 N PRO A 7 6.085 2.749 -1.140 1.00 0.00 N ATOM 105 CA PRO A 7 5.666 2.329 -2.465 1.00 0.00 C ATOM 106 C PRO A 7 5.448 0.815 -2.519 1.00 0.00 C ATOM 107 O PRO A 7 4.571 0.334 -3.234 1.00 0.00 O ATOM 108 CB PRO A 7 6.771 2.802 -3.397 1.00 0.00 C ATOM 109 CG PRO A 7 7.981 3.056 -2.511 1.00 0.00 C ATOM 110 CD PRO A 7 7.506 3.077 -1.067 1.00 0.00 C ATOM 0 HA PRO A 7 4.707 2.757 -2.756 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.992 2.050 -4.154 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.476 3.709 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.730 2.277 -2.655 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.453 4.004 -2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.049 2.352 -0.461 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.664 4.055 -0.612 1.00 0.00 H new ATOM 118 N LEU A 8 6.262 0.106 -1.749 1.00 0.00 N ATOM 119 CA LEU A 8 6.169 -1.344 -1.699 1.00 0.00 C ATOM 120 C LEU A 8 5.224 -1.751 -0.567 1.00 0.00 C ATOM 121 O LEU A 8 4.588 -2.802 -0.632 1.00 0.00 O ATOM 122 CB LEU A 8 7.564 -1.966 -1.591 1.00 0.00 C ATOM 123 CG LEU A 8 8.231 -2.350 -2.913 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.722 -2.008 -2.895 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.984 -3.824 -3.244 1.00 0.00 C ATOM 0 H LEU A 8 6.988 0.508 -1.156 1.00 0.00 H new ATOM 0 HA LEU A 8 5.743 -1.732 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.214 -1.263 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.495 -2.858 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 8 7.776 -1.761 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.172 -2.291 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.848 -0.937 -2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.210 -2.552 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.469 -4.071 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.395 -4.449 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.912 -4.003 -3.329 1.00 0.00 H new ATOM 137 N GLU A 9 5.163 -0.898 0.445 1.00 0.00 N ATOM 138 CA GLU A 9 4.306 -1.157 1.589 1.00 0.00 C ATOM 139 C GLU A 9 2.834 -1.093 1.176 1.00 0.00 C ATOM 140 O GLU A 9 1.960 -1.554 1.909 1.00 0.00 O ATOM 141 CB GLU A 9 4.598 -0.174 2.727 1.00 0.00 C ATOM 142 CG GLU A 9 3.346 0.622 3.099 1.00 0.00 C ATOM 143 CD GLU A 9 3.611 1.527 4.304 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.400 1.100 5.171 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.015 2.626 4.329 1.00 0.00 O ATOM 0 H GLU A 9 5.693 -0.028 0.496 1.00 0.00 H new ATOM 0 HA GLU A 9 4.517 -2.161 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.959 -0.719 3.599 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.392 0.510 2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.028 1.226 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.529 -0.063 3.326 1.00 0.00 H new ATOM 153 N ASP A 10 2.606 -0.520 0.005 1.00 0.00 N ATOM 154 CA ASP A 10 1.254 -0.392 -0.515 1.00 0.00 C ATOM 155 C ASP A 10 0.975 -1.541 -1.486 1.00 0.00 C ATOM 156 O ASP A 10 -0.181 -1.833 -1.791 1.00 0.00 O ATOM 157 CB ASP A 10 1.082 0.923 -1.278 1.00 0.00 C ATOM 158 CG ASP A 10 -0.363 1.412 -1.404 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.676 2.432 -0.753 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.123 0.754 -2.148 1.00 0.00 O ATOM 0 H ASP A 10 3.334 -0.139 -0.600 1.00 0.00 H new ATOM 0 HA ASP A 10 0.564 -0.414 0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.669 1.695 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.498 0.803 -2.278 1.00 0.00 H new ATOM 166 N LYS A 11 2.051 -2.164 -1.941 1.00 0.00 N ATOM 167 CA LYS A 11 1.935 -3.276 -2.870 1.00 0.00 C ATOM 168 C LYS A 11 1.949 -4.592 -2.089 1.00 0.00 C ATOM 169 O LYS A 11 1.449 -5.608 -2.569 1.00 0.00 O ATOM 170 CB LYS A 11 3.018 -3.189 -3.947 1.00 0.00 C ATOM 171 CG LYS A 11 3.445 -1.738 -4.179 1.00 0.00 C ATOM 172 CD LYS A 11 2.965 -1.238 -5.544 1.00 0.00 C ATOM 173 CE LYS A 11 2.519 0.224 -5.464 1.00 0.00 C ATOM 174 NZ LYS A 11 3.088 1.000 -6.588 1.00 0.00 N ATOM 0 H LYS A 11 3.008 -1.921 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 11 0.984 -3.231 -3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.882 -3.783 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.645 -3.615 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.037 -1.104 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.531 -1.661 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.767 -1.338 -6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.138 -1.856 -5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.431 0.281 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.839 0.657 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.776 1.990 -6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.126 0.960 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.762 0.596 -7.489 1.00 0.00 H new ATOM 188 N ILE A 12 2.526 -4.530 -0.897 1.00 0.00 N ATOM 189 CA ILE A 12 2.610 -5.703 -0.045 1.00 0.00 C ATOM 190 C ILE A 12 1.395 -5.741 0.885 1.00 0.00 C ATOM 191 O ILE A 12 1.044 -6.797 1.408 1.00 0.00 O ATOM 192 CB ILE A 12 3.951 -5.733 0.693 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.119 -4.494 1.575 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.113 -5.900 -0.288 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.332 -4.639 2.880 1.00 0.00 C ATOM 0 H ILE A 12 2.940 -3.685 -0.502 1.00 0.00 H new ATOM 0 HA ILE A 12 2.581 -6.613 -0.645 1.00 0.00 H new ATOM 0 HB ILE A 12 3.959 -6.601 1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.175 -4.342 1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.777 -3.610 1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.054 -5.918 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.995 -6.835 -0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.119 -5.066 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.468 -3.745 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.273 -4.766 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.693 -5.509 3.428 1.00 0.00 H new ATOM 207 N LEU A 13 0.789 -4.577 1.061 1.00 0.00 N ATOM 208 CA LEU A 13 -0.380 -4.466 1.918 1.00 0.00 C ATOM 209 C LEU A 13 -1.638 -4.769 1.102 1.00 0.00 C ATOM 210 O LEU A 13 -2.402 -5.669 1.443 1.00 0.00 O ATOM 211 CB LEU A 13 -0.410 -3.100 2.607 1.00 0.00 C ATOM 212 CG LEU A 13 0.558 -2.919 3.779 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.384 -1.543 4.427 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.406 -4.054 4.795 1.00 0.00 C ATOM 0 H LEU A 13 1.084 -3.703 0.626 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.335 -5.203 2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.194 -2.334 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.423 -2.919 2.967 1.00 0.00 H new ATOM 0 HG LEU A 13 1.576 -2.966 3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.083 -1.440 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.580 -0.766 3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.636 -1.442 4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.105 -3.902 5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.613 -4.062 5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.618 -5.007 4.310 1.00 0.00 H new ATOM 226 N VAL A 14 -1.813 -3.999 0.037 1.00 0.00 N ATOM 227 CA VAL A 14 -2.965 -4.175 -0.831 1.00 0.00 C ATOM 228 C VAL A 14 -3.269 -5.667 -0.973 1.00 0.00 C ATOM 229 O VAL A 14 -4.410 -6.051 -1.224 1.00 0.00 O ATOM 230 CB VAL A 14 -2.718 -3.485 -2.175 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.447 -4.211 -3.305 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.122 -2.011 -2.118 1.00 0.00 C ATOM 0 H VAL A 14 -1.177 -3.253 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.846 -3.704 -0.395 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.649 -3.530 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.255 -3.701 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.088 -5.238 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.518 -4.213 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.936 -1.545 -3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.182 -1.933 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.536 -1.503 -1.352 1.00 0.00 H new ATOM 242 N GLN A 15 -2.228 -6.469 -0.804 1.00 0.00 N ATOM 243 CA GLN A 15 -2.370 -7.911 -0.910 1.00 0.00 C ATOM 244 C GLN A 15 -3.250 -8.443 0.224 1.00 0.00 C ATOM 245 O GLN A 15 -4.222 -9.154 -0.021 1.00 0.00 O ATOM 246 CB GLN A 15 -1.002 -8.598 -0.912 1.00 0.00 C ATOM 247 CG GLN A 15 0.077 -7.667 -1.464 1.00 0.00 C ATOM 248 CD GLN A 15 1.121 -8.451 -2.263 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.228 -8.337 -3.473 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.882 -9.250 -1.521 1.00 0.00 N ATOM 0 H GLN A 15 -1.283 -6.148 -0.594 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.856 -8.140 -1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.742 -8.901 0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.048 -9.505 -1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.381 -6.911 -2.101 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.563 -7.140 -0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.739 -9.298 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.609 -9.815 -1.961 1.00 0.00 H new ATOM 259 N ALA A 16 -2.873 -8.076 1.441 1.00 0.00 N ATOM 260 CA ALA A 16 -3.617 -8.508 2.614 1.00 0.00 C ATOM 261 C ALA A 16 -4.972 -7.798 2.644 1.00 0.00 C ATOM 262 O ALA A 16 -5.856 -8.174 3.412 1.00 0.00 O ATOM 263 CB ALA A 16 -2.788 -8.236 3.870 1.00 0.00 C ATOM 0 H ALA A 16 -2.065 -7.486 1.640 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.809 -9.580 2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.344 -8.559 4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.849 -8.786 3.812 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.580 -7.169 3.944 1.00 0.00 H new ATOM 269 N ASN A 17 -5.091 -6.785 1.799 1.00 0.00 N ATOM 270 CA ASN A 17 -6.324 -6.018 1.719 1.00 0.00 C ATOM 271 C ASN A 17 -7.249 -6.658 0.682 1.00 0.00 C ATOM 272 O ASN A 17 -8.469 -6.646 0.844 1.00 0.00 O ATOM 273 CB ASN A 17 -6.049 -4.579 1.284 1.00 0.00 C ATOM 274 CG ASN A 17 -5.197 -3.845 2.322 1.00 0.00 C ATOM 275 OD1 ASN A 17 -5.695 -3.200 3.230 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.887 -3.978 2.137 1.00 0.00 N ATOM 0 H ASN A 17 -4.355 -6.477 1.164 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.785 -6.013 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.537 -4.578 0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.992 -4.051 1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.233 -3.526 2.776 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.536 -4.533 1.356 1.00 0.00 H new ATOM 283 N GLU A 18 -6.635 -7.199 -0.359 1.00 0.00 N ATOM 284 CA GLU A 18 -7.389 -7.842 -1.421 1.00 0.00 C ATOM 285 C GLU A 18 -7.605 -6.869 -2.582 1.00 0.00 C ATOM 286 O GLU A 18 -7.977 -7.281 -3.681 1.00 0.00 O ATOM 287 CB GLU A 18 -8.724 -8.378 -0.900 1.00 0.00 C ATOM 288 CG GLU A 18 -9.878 -7.451 -1.292 1.00 0.00 C ATOM 289 CD GLU A 18 -11.198 -7.938 -0.694 1.00 0.00 C ATOM 290 OE1 GLU A 18 -12.039 -7.064 -0.390 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.339 -9.172 -0.555 1.00 0.00 O ATOM 0 H GLU A 18 -5.623 -7.205 -0.490 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.812 -8.692 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.901 -9.375 -1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.683 -8.474 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.670 -6.438 -0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.961 -7.406 -2.378 1.00 0.00 H new ATOM 299 N ALA A 19 -7.360 -5.597 -2.300 1.00 0.00 N ATOM 300 CA ALA A 19 -7.522 -4.563 -3.308 1.00 0.00 C ATOM 301 C ALA A 19 -8.042 -3.287 -2.642 1.00 0.00 C ATOM 302 O ALA A 19 -8.140 -2.243 -3.286 1.00 0.00 O ATOM 303 CB ALA A 19 -8.456 -5.066 -4.411 1.00 0.00 C ATOM 0 H ALA A 19 -7.051 -5.260 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.565 -4.327 -3.774 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.577 -4.290 -5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.029 -5.957 -4.871 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.428 -5.309 -3.982 1.00 0.00 H new ATOM 309 N GLU A 20 -8.362 -3.413 -1.362 1.00 0.00 N ATOM 310 CA GLU A 20 -8.868 -2.283 -0.603 1.00 0.00 C ATOM 311 C GLU A 20 -7.750 -1.271 -0.347 1.00 0.00 C ATOM 312 O GLU A 20 -7.542 -0.356 -1.142 1.00 0.00 O ATOM 313 CB GLU A 20 -9.501 -2.745 0.712 1.00 0.00 C ATOM 314 CG GLU A 20 -10.733 -3.615 0.451 1.00 0.00 C ATOM 315 CD GLU A 20 -11.803 -3.385 1.521 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.569 -3.836 2.662 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.830 -2.767 1.171 1.00 0.00 O ATOM 0 H GLU A 20 -8.280 -4.281 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.645 -1.795 -1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.771 -3.307 1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.784 -1.878 1.308 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.142 -3.386 -0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.445 -4.666 0.440 1.00 0.00 H new ATOM 325 N THR A 21 -7.059 -1.469 0.767 1.00 0.00 N ATOM 326 CA THR A 21 -5.967 -0.586 1.138 1.00 0.00 C ATOM 327 C THR A 21 -5.639 -0.737 2.624 1.00 0.00 C ATOM 328 O THR A 21 -4.470 -0.811 3.001 1.00 0.00 O ATOM 329 CB THR A 21 -6.358 0.840 0.744 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.652 1.662 1.670 1.00 0.00 O ATOM 331 CG2 THR A 21 -7.832 1.142 1.026 1.00 0.00 C ATOM 0 H THR A 21 -7.235 -2.229 1.425 1.00 0.00 H new ATOM 0 HA THR A 21 -5.051 -0.846 0.608 1.00 0.00 H new ATOM 0 HB THR A 21 -6.152 0.993 -0.315 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.847 2.605 1.486 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.057 2.166 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.459 0.453 0.460 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.031 1.022 2.091 1.00 0.00 H new ATOM 339 N THR A 22 -6.691 -0.781 3.428 1.00 0.00 N ATOM 340 CA THR A 22 -6.529 -0.924 4.865 1.00 0.00 C ATOM 341 C THR A 22 -7.848 -1.361 5.509 1.00 0.00 C ATOM 342 O THR A 22 -7.910 -2.410 6.149 1.00 0.00 O ATOM 343 CB THR A 22 -5.995 0.400 5.414 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.610 0.381 5.081 1.00 0.00 O ATOM 345 CG2 THR A 22 -6.010 0.450 6.943 1.00 0.00 C ATOM 0 H THR A 22 -7.659 -0.720 3.112 1.00 0.00 H new ATOM 0 HA THR A 22 -5.810 -1.707 5.107 1.00 0.00 H new ATOM 0 HB THR A 22 -6.591 1.223 5.019 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.423 -0.388 4.503 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.621 1.411 7.279 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.032 0.327 7.301 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.388 -0.352 7.339 1.00 0.00 H new ATOM 353 N THR A 23 -8.865 -0.535 5.317 1.00 0.00 N ATOM 354 CA THR A 23 -10.177 -0.823 5.872 1.00 0.00 C ATOM 355 C THR A 23 -11.130 -1.293 4.769 1.00 0.00 C ATOM 356 O THR A 23 -10.694 -1.857 3.766 1.00 0.00 O ATOM 357 CB THR A 23 -10.665 0.426 6.605 1.00 0.00 C ATOM 358 OG1 THR A 23 -11.037 1.321 5.560 1.00 0.00 O ATOM 359 CG2 THR A 23 -9.535 1.156 7.335 1.00 0.00 C ATOM 0 H THR A 23 -8.808 0.334 4.785 1.00 0.00 H new ATOM 0 HA THR A 23 -10.132 -1.641 6.591 1.00 0.00 H new ATOM 0 HB THR A 23 -11.439 0.147 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.367 2.158 5.948 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.936 2.035 7.839 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.087 0.489 8.071 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.777 1.464 6.615 1.00 0.00 H new ATOM 367 N ALA A 24 -12.412 -1.042 4.994 1.00 0.00 N ATOM 368 CA ALA A 24 -13.429 -1.431 4.033 1.00 0.00 C ATOM 369 C ALA A 24 -14.070 -0.177 3.439 1.00 0.00 C ATOM 370 O ALA A 24 -13.943 0.914 3.996 1.00 0.00 O ATOM 371 CB ALA A 24 -14.452 -2.342 4.714 1.00 0.00 C ATOM 0 H ALA A 24 -12.769 -0.574 5.827 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.986 -1.994 3.212 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -15.216 -2.634 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.951 -3.233 5.093 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -14.920 -1.809 5.542 1.00 0.00 H new ATOM 377 N SER A 25 -14.747 -0.369 2.317 1.00 0.00 N ATOM 378 CA SER A 25 -15.408 0.733 1.641 1.00 0.00 C ATOM 379 C SER A 25 -16.920 0.496 1.608 1.00 0.00 C ATOM 380 O SER A 25 -17.682 1.382 1.225 1.00 0.00 O ATOM 381 CB SER A 25 -14.869 0.913 0.220 1.00 0.00 C ATOM 382 OG SER A 25 -15.332 -0.108 -0.660 1.00 0.00 O ATOM 0 H SER A 25 -14.852 -1.274 1.858 1.00 0.00 H new ATOM 0 HA SER A 25 -15.201 1.647 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 25 -15.174 1.887 -0.163 1.00 0.00 H new ATOM 0 HB3 SER A 25 -13.779 0.906 0.242 1.00 0.00 H new ATOM 0 HG SER A 25 -14.967 0.043 -1.557 1.00 0.00 H new TER 388 SER A 25