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+ -103:sc= 0.13 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.3!) USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= -0.705 (180deg=-2.65!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.29 K(o=-0.29,f=-2.3) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00817 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 -16.730 5.631 7.150 1.00 0.00 N ATOM 2 CA ALA A 1 -16.500 4.197 7.133 1.00 0.00 C ATOM 3 C ALA A 1 -15.062 3.922 6.691 1.00 0.00 C ATOM 4 O ALA A 1 -14.432 4.764 6.054 1.00 0.00 O ATOM 5 CB ALA A 1 -17.529 3.525 6.222 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.706 5.975 8.131 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.989 6.108 6.598 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.660 5.838 6.733 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.625 3.776 8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.356 2.449 6.209 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.533 3.727 6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.432 3.920 5.211 1.00 0.00 H new ATOM 11 N LYS A 2 -14.584 2.737 7.045 1.00 0.00 N ATOM 12 CA LYS A 2 -13.232 2.340 6.691 1.00 0.00 C ATOM 13 C LYS A 2 -13.178 0.819 6.527 1.00 0.00 C ATOM 14 O LYS A 2 -14.215 0.160 6.467 1.00 0.00 O ATOM 15 CB LYS A 2 -12.230 2.884 7.712 1.00 0.00 C ATOM 16 CG LYS A 2 -12.625 4.287 8.175 1.00 0.00 C ATOM 17 CD LYS A 2 -11.649 4.813 9.228 1.00 0.00 C ATOM 18 CE LYS A 2 -12.396 5.342 10.454 1.00 0.00 C ATOM 19 NZ LYS A 2 -12.817 6.744 10.240 1.00 0.00 N ATOM 0 H LYS A 2 -15.109 2.040 7.573 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.945 2.775 5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.181 2.214 8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.234 2.910 7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.643 4.964 7.321 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.634 4.267 8.587 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.969 4.016 9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.039 5.608 8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.269 4.720 10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.755 5.279 11.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.322 7.087 11.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.979 7.337 10.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.446 6.795 9.414 1.00 0.00 H new ATOM 33 N VAL A 3 -11.959 0.306 6.460 1.00 0.00 N ATOM 34 CA VAL A 3 -11.756 -1.124 6.303 1.00 0.00 C ATOM 35 C VAL A 3 -12.039 -1.519 4.852 1.00 0.00 C ATOM 36 O VAL A 3 -12.347 -2.675 4.569 1.00 0.00 O ATOM 37 CB VAL A 3 -12.619 -1.887 7.310 1.00 0.00 C ATOM 38 CG1 VAL A 3 -12.059 -3.290 7.560 1.00 0.00 C ATOM 39 CG2 VAL A 3 -12.752 -1.109 8.620 1.00 0.00 C ATOM 0 H VAL A 3 -11.101 0.855 6.512 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.720 -1.389 6.515 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.616 -1.995 6.882 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.691 -3.811 8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.041 -3.847 6.623 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.046 -3.212 7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.370 -1.674 9.318 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.764 -0.955 9.054 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.217 -0.143 8.424 1.00 0.00 H new ATOM 49 N ASN A 4 -11.922 -0.537 3.972 1.00 0.00 N ATOM 50 CA ASN A 4 -12.161 -0.767 2.557 1.00 0.00 C ATOM 51 C ASN A 4 -10.821 -0.838 1.823 1.00 0.00 C ATOM 52 O ASN A 4 -10.458 0.085 1.095 1.00 0.00 O ATOM 53 CB ASN A 4 -12.976 0.373 1.943 1.00 0.00 C ATOM 54 CG ASN A 4 -13.805 -0.124 0.757 1.00 0.00 C ATOM 55 OD1 ASN A 4 -14.297 -1.240 0.733 1.00 0.00 O ATOM 56 ND2 ASN A 4 -13.933 0.766 -0.224 1.00 0.00 N ATOM 0 H ASN A 4 -11.665 0.421 4.211 1.00 0.00 H new ATOM 0 HA ASN A 4 -12.714 -1.701 2.456 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -13.635 0.802 2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -12.307 1.168 1.616 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -14.469 0.531 -1.059 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.495 1.684 -0.140 1.00 0.00 H new ATOM 63 N ILE A 5 -10.123 -1.943 2.038 1.00 0.00 N ATOM 64 CA ILE A 5 -8.831 -2.147 1.406 1.00 0.00 C ATOM 65 C ILE A 5 -7.958 -0.911 1.629 1.00 0.00 C ATOM 66 O ILE A 5 -6.940 -0.735 0.959 1.00 0.00 O ATOM 67 CB ILE A 5 -9.007 -2.518 -0.068 1.00 0.00 C ATOM 68 CG1 ILE A 5 -7.874 -3.429 -0.545 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.139 -1.264 -0.935 1.00 0.00 C ATOM 70 CD1 ILE A 5 -6.887 -2.661 -1.425 1.00 0.00 C ATOM 0 H ILE A 5 -10.428 -2.707 2.641 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.313 -2.990 1.863 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.935 -3.081 -0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.351 -3.846 0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.288 -4.268 -1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.263 -1.554 -1.978 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.007 -0.689 -0.613 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.241 -0.655 -0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.092 -3.332 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.408 -2.266 -2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.457 -1.837 -0.856 1.00 0.00 H new ATOM 82 N LYS A 6 -8.387 -0.085 2.573 1.00 0.00 N ATOM 83 CA LYS A 6 -7.658 1.130 2.892 1.00 0.00 C ATOM 84 C LYS A 6 -6.254 0.764 3.381 1.00 0.00 C ATOM 85 O LYS A 6 -5.277 1.419 3.021 1.00 0.00 O ATOM 86 CB LYS A 6 -8.449 1.986 3.882 1.00 0.00 C ATOM 87 CG LYS A 6 -7.700 3.278 4.212 1.00 0.00 C ATOM 88 CD LYS A 6 -8.661 4.354 4.724 1.00 0.00 C ATOM 89 CE LYS A 6 -9.497 3.831 5.893 1.00 0.00 C ATOM 90 NZ LYS A 6 -9.409 4.754 7.046 1.00 0.00 N ATOM 0 H LYS A 6 -9.230 -0.234 3.127 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.536 1.745 2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.426 2.225 3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.626 1.420 4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.938 3.078 4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.183 3.640 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.096 5.231 5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.319 4.673 3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.537 3.723 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.146 2.841 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.480 4.212 7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.499 5.257 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.187 5.443 6.999 1.00 0.00 H new ATOM 104 N PRO A 7 -6.199 -0.309 4.216 1.00 0.00 N ATOM 105 CA PRO A 7 -4.931 -0.770 4.757 1.00 0.00 C ATOM 106 C PRO A 7 -4.118 -1.510 3.695 1.00 0.00 C ATOM 107 O PRO A 7 -2.900 -1.352 3.618 1.00 0.00 O ATOM 108 CB PRO A 7 -5.307 -1.651 5.939 1.00 0.00 C ATOM 109 CG PRO A 7 -6.765 -2.025 5.733 1.00 0.00 C ATOM 110 CD PRO A 7 -7.336 -1.109 4.663 1.00 0.00 C ATOM 0 HA PRO A 7 -4.286 0.049 5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.678 -2.540 5.979 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.169 -1.120 6.881 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.852 -3.068 5.428 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.322 -1.917 6.664 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.766 -1.681 3.840 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.131 -0.479 5.063 1.00 0.00 H new ATOM 118 N LEU A 8 -4.822 -2.304 2.901 1.00 0.00 N ATOM 119 CA LEU A 8 -4.180 -3.069 1.846 1.00 0.00 C ATOM 120 C LEU A 8 -3.665 -2.111 0.768 1.00 0.00 C ATOM 121 O LEU A 8 -2.559 -2.282 0.259 1.00 0.00 O ATOM 122 CB LEU A 8 -5.127 -4.144 1.311 1.00 0.00 C ATOM 123 CG LEU A 8 -4.586 -5.576 1.312 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.678 -6.195 2.708 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.293 -6.430 0.258 1.00 0.00 C ATOM 0 H LEU A 8 -5.832 -2.434 2.968 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.315 -3.605 2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.042 -4.122 1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.403 -3.882 0.290 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.530 -5.543 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.287 -7.212 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.093 -5.600 3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.719 -6.215 3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.890 -7.442 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.362 -6.460 0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.132 -5.997 -0.729 1.00 0.00 H new ATOM 137 N GLU A 9 -4.493 -1.126 0.454 1.00 0.00 N ATOM 138 CA GLU A 9 -4.136 -0.142 -0.554 1.00 0.00 C ATOM 139 C GLU A 9 -2.734 0.410 -0.283 1.00 0.00 C ATOM 140 O GLU A 9 -1.987 0.699 -1.218 1.00 0.00 O ATOM 141 CB GLU A 9 -5.168 0.988 -0.608 1.00 0.00 C ATOM 142 CG GLU A 9 -6.040 0.872 -1.859 1.00 0.00 C ATOM 143 CD GLU A 9 -5.875 2.099 -2.759 1.00 0.00 C ATOM 144 OE1 GLU A 9 -4.753 2.652 -2.762 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.873 2.455 -3.421 1.00 0.00 O ATOM 0 H GLU A 9 -5.410 -0.988 0.879 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.132 -0.633 -1.527 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.796 0.955 0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.659 1.952 -0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.771 -0.028 -2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.086 0.767 -1.569 1.00 0.00 H new ATOM 153 N ASP A 10 -2.419 0.537 0.997 1.00 0.00 N ATOM 154 CA ASP A 10 -1.122 1.048 1.402 1.00 0.00 C ATOM 155 C ASP A 10 -0.021 0.181 0.785 1.00 0.00 C ATOM 156 O ASP A 10 0.843 0.684 0.070 1.00 0.00 O ATOM 157 CB ASP A 10 -0.961 1.004 2.922 1.00 0.00 C ATOM 158 CG ASP A 10 -0.182 2.175 3.525 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.051 2.023 3.669 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.836 3.196 3.828 1.00 0.00 O ATOM 0 H ASP A 10 -3.041 0.294 1.768 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.047 2.081 1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.951 0.974 3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.458 0.075 3.192 1.00 0.00 H new ATOM 166 N LYS A 11 -0.092 -1.108 1.084 1.00 0.00 N ATOM 167 CA LYS A 11 0.886 -2.051 0.568 1.00 0.00 C ATOM 168 C LYS A 11 1.071 -1.817 -0.932 1.00 0.00 C ATOM 169 O LYS A 11 2.106 -2.169 -1.497 1.00 0.00 O ATOM 170 CB LYS A 11 0.488 -3.484 0.923 1.00 0.00 C ATOM 171 CG LYS A 11 1.246 -4.493 0.058 1.00 0.00 C ATOM 172 CD LYS A 11 2.755 -4.262 0.140 1.00 0.00 C ATOM 173 CE LYS A 11 3.464 -4.818 -1.098 1.00 0.00 C ATOM 174 NZ LYS A 11 4.504 -5.794 -0.704 1.00 0.00 N ATOM 0 H LYS A 11 -0.812 -1.521 1.677 1.00 0.00 H new ATOM 0 HA LYS A 11 1.856 -1.889 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.697 -3.673 1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.585 -3.613 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.011 -5.506 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.917 -4.408 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.959 -3.195 0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.151 -4.740 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.738 -5.296 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.917 -4.003 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.975 -6.162 -1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.205 -5.327 -0.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.063 -6.580 -0.185 1.00 0.00 H new ATOM 188 N ILE A 12 0.052 -1.224 -1.536 1.00 0.00 N ATOM 189 CA ILE A 12 0.089 -0.939 -2.961 1.00 0.00 C ATOM 190 C ILE A 12 0.567 0.499 -3.177 1.00 0.00 C ATOM 191 O ILE A 12 1.266 0.785 -4.148 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.239 -3.602 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.115 -2.137 -2.699 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.092 -1.834 -5.001 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.363 -2.632 -3.433 1.00 0.00 C ATOM 0 H ILE A 12 -0.805 -0.933 -1.065 1.00 0.00 H new ATOM 0 HA ILE A 12 0.804 -1.592 -3.462 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.806 -0.298 -3.717 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.522 -2.989 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.409 -1.586 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.071 -2.038 -5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.556 -1.126 -5.633 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.525 -2.762 -4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.948 -3.268 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.966 -1.778 -3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.065 -3.203 -4.313 1.00 0.00 H new ATOM 207 N LEU A 13 0.172 1.364 -2.255 1.00 0.00 N ATOM 208 CA LEU A 13 0.553 2.765 -2.333 1.00 0.00 C ATOM 209 C LEU A 13 2.021 2.913 -1.931 1.00 0.00 C ATOM 210 O LEU A 13 2.730 3.768 -2.461 1.00 0.00 O ATOM 211 CB LEU A 13 -0.402 3.626 -1.503 1.00 0.00 C ATOM 212 CG LEU A 13 0.217 4.349 -0.305 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.757 5.721 -0.712 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.780 4.447 0.852 1.00 0.00 C ATOM 0 H LEU A 13 -0.407 1.123 -1.451 1.00 0.00 H new ATOM 0 HA LEU A 13 0.465 3.128 -3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.851 4.371 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.211 2.991 -1.141 1.00 0.00 H new ATOM 0 HG LEU A 13 1.064 3.761 0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.191 6.214 0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.522 5.598 -1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.057 6.330 -1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.315 4.965 1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.661 5.001 0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.076 3.445 1.163 1.00 0.00 H new ATOM 226 N VAL A 14 2.435 2.068 -0.999 1.00 0.00 N ATOM 227 CA VAL A 14 3.807 2.095 -0.520 1.00 0.00 C ATOM 228 C VAL A 14 4.751 1.738 -1.670 1.00 0.00 C ATOM 229 O VAL A 14 5.642 2.513 -2.010 1.00 0.00 O ATOM 230 CB VAL A 14 3.958 1.169 0.688 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.407 1.138 1.178 1.00 0.00 C ATOM 232 CG2 VAL A 14 3.006 1.576 1.814 1.00 0.00 C ATOM 0 H VAL A 14 1.845 1.360 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 14 4.073 3.096 -0.180 1.00 0.00 H new ATOM 0 HB VAL A 14 3.690 0.161 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.486 0.472 2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.054 0.777 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.715 2.143 1.468 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.134 0.901 2.660 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.227 2.596 2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.977 1.521 1.458 1.00 0.00 H new ATOM 242 N GLN A 15 4.521 0.562 -2.237 1.00 0.00 N ATOM 243 CA GLN A 15 5.339 0.092 -3.342 1.00 0.00 C ATOM 244 C GLN A 15 5.358 1.128 -4.467 1.00 0.00 C ATOM 245 O GLN A 15 6.373 1.302 -5.140 1.00 0.00 O ATOM 246 CB GLN A 15 4.846 -1.262 -3.853 1.00 0.00 C ATOM 247 CG GLN A 15 6.015 -2.227 -4.064 1.00 0.00 C ATOM 248 CD GLN A 15 6.431 -2.884 -2.745 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.878 -2.619 -1.689 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.431 -3.750 -2.864 1.00 0.00 N ATOM 0 H GLN A 15 3.780 -0.079 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 15 6.359 -0.043 -2.981 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.141 -1.689 -3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.308 -1.127 -4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.731 -2.995 -4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.862 -1.689 -4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.848 -3.925 -3.778 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.782 -4.240 -2.041 1.00 0.00 H new ATOM 259 N ALA A 16 4.223 1.791 -4.638 1.00 0.00 N ATOM 260 CA ALA A 16 4.096 2.805 -5.670 1.00 0.00 C ATOM 261 C ALA A 16 5.159 3.885 -5.452 1.00 0.00 C ATOM 262 O ALA A 16 5.804 4.326 -6.403 1.00 0.00 O ATOM 263 CB ALA A 16 2.676 3.374 -5.655 1.00 0.00 C ATOM 0 H ALA A 16 3.383 1.645 -4.078 1.00 0.00 H new ATOM 0 HA ALA A 16 4.263 2.372 -6.656 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.581 4.135 -6.430 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.961 2.573 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.473 3.820 -4.681 1.00 0.00 H new ATOM 269 N ASN A 17 5.309 4.278 -4.196 1.00 0.00 N ATOM 270 CA ASN A 17 6.283 5.296 -3.842 1.00 0.00 C ATOM 271 C ASN A 17 7.643 4.636 -3.611 1.00 0.00 C ATOM 272 O ASN A 17 8.639 5.033 -4.216 1.00 0.00 O ATOM 273 CB ASN A 17 5.882 6.017 -2.552 1.00 0.00 C ATOM 274 CG ASN A 17 6.235 7.503 -2.621 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.434 8.341 -3.001 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.476 7.783 -2.236 1.00 0.00 N ATOM 0 H ASN A 17 4.772 3.910 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 17 6.330 6.016 -4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.811 5.902 -2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.388 5.559 -1.703 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.808 8.747 -2.248 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.096 7.034 -1.929 1.00 0.00 H new ATOM 283 N GLU A 18 7.643 3.641 -2.736 1.00 0.00 N ATOM 284 CA GLU A 18 8.866 2.924 -2.419 1.00 0.00 C ATOM 285 C GLU A 18 9.525 2.406 -3.699 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.041 -3.693 1.00 0.00 O ATOM 287 CB GLU A 18 8.591 1.779 -1.442 1.00 0.00 C ATOM 288 CG GLU A 18 9.009 2.159 -0.020 1.00 0.00 C ATOM 289 CD GLU A 18 10.119 1.238 0.490 1.00 0.00 C ATOM 290 OE1 GLU A 18 11.080 1.779 1.079 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.983 0.014 0.279 1.00 0.00 O ATOM 0 H GLU A 18 6.815 3.315 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 18 9.555 3.616 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.530 1.529 -1.458 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.133 0.888 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.353 3.193 -0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.147 2.098 0.645 1.00 0.00 H new ATOM 299 N ALA A 19 8.739 2.389 -4.766 1.00 0.00 N ATOM 300 CA ALA A 19 9.231 1.922 -6.051 1.00 0.00 C ATOM 301 C ALA A 19 10.311 2.880 -6.558 1.00 0.00 C ATOM 302 O ALA A 19 11.349 2.446 -7.054 1.00 0.00 O ATOM 303 CB ALA A 19 8.062 1.791 -7.029 1.00 0.00 C ATOM 0 H ALA A 19 7.765 2.691 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 19 9.685 0.936 -5.952 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.431 1.441 -7.993 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.338 1.077 -6.637 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.583 2.762 -7.155 1.00 0.00 H new ATOM 309 N GLU A 20 10.030 4.167 -6.413 1.00 0.00 N ATOM 310 CA GLU A 20 10.964 5.191 -6.851 1.00 0.00 C ATOM 311 C GLU A 20 12.100 5.338 -5.838 1.00 0.00 C ATOM 312 O GLU A 20 13.237 4.954 -6.113 1.00 0.00 O ATOM 313 CB GLU A 20 10.250 6.525 -7.073 1.00 0.00 C ATOM 314 CG GLU A 20 11.166 7.526 -7.781 1.00 0.00 C ATOM 315 CD GLU A 20 10.550 8.926 -7.783 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.872 9.246 -8.783 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.772 9.645 -6.785 1.00 0.00 O ATOM 0 H GLU A 20 9.169 4.524 -5.998 1.00 0.00 H new ATOM 0 HA GLU A 20 11.391 4.883 -7.805 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.351 6.366 -7.668 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.930 6.934 -6.115 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.136 7.552 -7.284 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.342 7.201 -8.806 1.00 0.00 H new ATOM 325 N THR A 21 11.756 5.897 -4.687 1.00 0.00 N ATOM 326 CA THR A 21 12.734 6.102 -3.632 1.00 0.00 C ATOM 327 C THR A 21 13.728 4.939 -3.594 1.00 0.00 C ATOM 328 O THR A 21 13.366 3.798 -3.880 1.00 0.00 O ATOM 329 CB THR A 21 11.976 6.296 -2.317 1.00 0.00 C ATOM 330 OG1 THR A 21 12.263 7.642 -1.947 1.00 0.00 O ATOM 331 CG2 THR A 21 12.562 5.464 -1.174 1.00 0.00 C ATOM 0 H THR A 21 10.813 6.214 -4.462 1.00 0.00 H new ATOM 0 HA THR A 21 13.332 6.995 -3.814 1.00 0.00 H new ATOM 0 HB THR A 21 10.929 6.030 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.809 7.854 -1.105 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.987 5.639 -0.265 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.517 4.406 -1.434 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.600 5.753 -1.008 1.00 0.00 H new ATOM 339 N THR A 22 14.961 5.268 -3.238 1.00 0.00 N ATOM 340 CA THR A 22 16.009 4.265 -3.159 1.00 0.00 C ATOM 341 C THR A 22 16.111 3.711 -1.736 1.00 0.00 C ATOM 342 O THR A 22 15.755 4.389 -0.775 1.00 0.00 O ATOM 343 CB THR A 22 17.310 4.900 -3.658 1.00 0.00 C ATOM 344 OG1 THR A 22 18.245 3.826 -3.652 1.00 0.00 O ATOM 345 CG2 THR A 22 17.891 5.905 -2.660 1.00 0.00 C ATOM 0 H THR A 22 15.258 6.215 -3.001 1.00 0.00 H new ATOM 0 HA THR A 22 15.784 3.407 -3.793 1.00 0.00 H new ATOM 0 HB THR A 22 17.129 5.397 -4.611 1.00 0.00 H new ATOM 0 HG1 THR A 22 19.116 4.149 -3.964 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.812 6.326 -3.062 1.00 0.00 H new ATOM 0 HG22 THR A 22 17.171 6.705 -2.489 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.104 5.400 -1.718 1.00 0.00 H new ATOM 353 N THR A 23 16.599 2.481 -1.649 1.00 0.00 N ATOM 354 CA THR A 23 16.752 1.827 -0.360 1.00 0.00 C ATOM 355 C THR A 23 17.220 2.832 0.695 1.00 0.00 C ATOM 356 O THR A 23 17.808 3.860 0.362 1.00 0.00 O ATOM 357 CB THR A 23 17.706 0.646 -0.539 1.00 0.00 C ATOM 358 OG1 THR A 23 17.509 -0.141 0.632 1.00 0.00 O ATOM 359 CG2 THR A 23 19.176 1.063 -0.466 1.00 0.00 C ATOM 0 H THR A 23 16.893 1.921 -2.449 1.00 0.00 H new ATOM 0 HA THR A 23 15.800 1.441 0.003 1.00 0.00 H new ATOM 0 HB THR A 23 17.513 0.167 -1.499 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.089 -0.930 0.597 1.00 0.00 H new ATOM 0 HG21 THR A 23 19.810 0.186 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.388 1.787 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 23 19.379 1.513 0.506 1.00 0.00 H new ATOM 367 N ALA A 24 16.941 2.498 1.947 1.00 0.00 N ATOM 368 CA ALA A 24 17.326 3.359 3.053 1.00 0.00 C ATOM 369 C ALA A 24 18.853 3.436 3.126 1.00 0.00 C ATOM 370 O ALA A 24 19.473 2.780 3.960 1.00 0.00 O ATOM 371 CB ALA A 24 16.708 2.831 4.350 1.00 0.00 C ATOM 0 H ALA A 24 16.454 1.644 2.220 1.00 0.00 H new ATOM 0 HA ALA A 24 16.951 4.371 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 24 16.997 3.476 5.180 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.622 2.822 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 24 17.065 1.818 4.537 1.00 0.00 H new ATOM 377 N SER A 25 19.414 4.246 2.239 1.00 0.00 N ATOM 378 CA SER A 25 20.856 4.417 2.192 1.00 0.00 C ATOM 379 C SER A 25 21.387 4.774 3.582 1.00 0.00 C ATOM 380 O SER A 25 22.392 4.222 4.028 1.00 0.00 O ATOM 381 CB SER A 25 21.250 5.496 1.180 1.00 0.00 C ATOM 382 OG SER A 25 22.660 5.693 1.131 1.00 0.00 O ATOM 0 H SER A 25 18.896 4.790 1.549 1.00 0.00 H new ATOM 0 HA SER A 25 21.301 3.475 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 25 20.889 5.214 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 25 20.762 6.435 1.442 1.00 0.00 H new ATOM 0 HG SER A 25 22.871 6.388 0.473 1.00 0.00 H new TER 388 SER A 25