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 Single : A 1 ALA N :NH3+ 169:sc= -0.179 (180deg=-0.438) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0873 K(o=-0.087,f=-1.7!) 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= -0.297 K(o=-0.3,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc=-0.00101 X(o=-0.001,f=-0.057) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 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 -18.486 -6.144 6.894 1.00 0.00 N ATOM 2 CA ALA A 1 -17.462 -7.167 7.023 1.00 0.00 C ATOM 3 C ALA A 1 -16.503 -7.075 5.835 1.00 0.00 C ATOM 4 O ALA A 1 -15.729 -7.998 5.585 1.00 0.00 O ATOM 5 CB ALA A 1 -18.124 -8.542 7.134 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.240 -6.318 7.589 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.066 -5.208 7.066 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.887 -6.173 5.935 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.878 -7.013 7.930 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.356 -9.309 7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.771 -8.564 8.011 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.717 -8.733 6.240 1.00 0.00 H new ATOM 11 N LYS A 2 -16.586 -5.955 5.133 1.00 0.00 N ATOM 12 CA LYS A 2 -15.735 -5.731 3.977 1.00 0.00 C ATOM 13 C LYS A 2 -15.413 -4.239 3.866 1.00 0.00 C ATOM 14 O LYS A 2 -15.656 -3.478 4.801 1.00 0.00 O ATOM 15 CB LYS A 2 -16.378 -6.316 2.717 1.00 0.00 C ATOM 16 CG LYS A 2 -17.100 -7.629 3.029 1.00 0.00 C ATOM 17 CD LYS A 2 -17.858 -8.143 1.804 1.00 0.00 C ATOM 18 CE LYS A 2 -19.369 -8.006 1.997 1.00 0.00 C ATOM 19 NZ LYS A 2 -19.909 -9.190 2.705 1.00 0.00 N ATOM 0 H LYS A 2 -17.230 -5.192 5.343 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.786 -6.254 4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.084 -5.599 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.613 -6.489 1.960 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.377 -8.377 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.796 -7.478 3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.549 -7.585 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.604 -9.188 1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.589 -7.103 2.566 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.858 -7.899 1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.936 -9.082 2.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.715 -10.046 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.455 -9.274 3.637 1.00 0.00 H new ATOM 33 N VAL A 3 -14.871 -3.867 2.715 1.00 0.00 N ATOM 34 CA VAL A 3 -14.514 -2.480 2.471 1.00 0.00 C ATOM 35 C VAL A 3 -13.223 -2.150 3.223 1.00 0.00 C ATOM 36 O VAL A 3 -12.952 -0.987 3.519 1.00 0.00 O ATOM 37 CB VAL A 3 -15.680 -1.564 2.852 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.520 -0.181 2.217 1.00 0.00 C ATOM 39 CG2 VAL A 3 -17.019 -2.193 2.468 1.00 0.00 C ATOM 0 H VAL A 3 -14.671 -4.502 1.942 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.323 -2.316 1.411 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.668 -1.439 3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.361 0.450 2.503 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.591 0.273 2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.493 -0.280 1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.830 -1.522 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.046 -2.363 1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.137 -3.143 2.988 1.00 0.00 H new ATOM 49 N ASN A 4 -12.461 -3.195 3.512 1.00 0.00 N ATOM 50 CA ASN A 4 -11.205 -3.031 4.224 1.00 0.00 C ATOM 51 C ASN A 4 -10.043 -3.157 3.237 1.00 0.00 C ATOM 52 O ASN A 4 -9.322 -4.154 3.245 1.00 0.00 O ATOM 53 CB ASN A 4 -11.034 -4.110 5.295 1.00 0.00 C ATOM 54 CG ASN A 4 -10.152 -3.609 6.442 1.00 0.00 C ATOM 55 OD1 ASN A 4 -10.092 -2.429 6.743 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.474 -4.571 7.060 1.00 0.00 N ATOM 0 H ASN A 4 -12.689 -4.158 3.266 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.213 -2.050 4.698 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.010 -4.401 5.683 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.589 -5.001 4.851 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.856 -4.340 7.838 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.571 -5.540 6.756 1.00 0.00 H new ATOM 63 N ILE A 5 -9.898 -2.133 2.408 1.00 0.00 N ATOM 64 CA ILE A 5 -8.836 -2.117 1.416 1.00 0.00 C ATOM 65 C ILE A 5 -7.954 -0.888 1.641 1.00 0.00 C ATOM 66 O ILE A 5 -6.938 -0.719 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.421 -2.206 0.005 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.882 -3.431 -0.736 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.174 -0.911 -0.773 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.927 -3.993 -1.700 1.00 0.00 C ATOM 0 H ILE A 5 -10.498 -1.308 2.403 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.196 -2.993 1.526 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.501 -2.331 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.982 -3.160 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.596 -4.198 -0.017 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.599 -1.000 -1.773 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.645 -0.078 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.102 -0.732 -0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.518 -4.863 -2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.816 -4.286 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.193 -3.231 -2.433 1.00 0.00 H new ATOM 82 N LYS A 6 -8.372 -0.062 2.589 1.00 0.00 N ATOM 83 CA LYS A 6 -7.632 1.146 2.910 1.00 0.00 C ATOM 84 C LYS A 6 -6.226 0.767 3.379 1.00 0.00 C ATOM 85 O LYS A 6 -5.247 1.410 3.001 1.00 0.00 O ATOM 86 CB LYS A 6 -8.408 1.997 3.917 1.00 0.00 C ATOM 87 CG LYS A 6 -7.694 3.325 4.176 1.00 0.00 C ATOM 88 CD LYS A 6 -8.338 4.075 5.343 1.00 0.00 C ATOM 89 CE LYS A 6 -9.787 4.449 5.023 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.175 5.683 5.741 1.00 0.00 N ATOM 0 H LYS A 6 -9.215 -0.206 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.516 1.769 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.413 2.187 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.517 1.450 4.853 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.642 3.140 4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.730 3.942 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.308 3.455 6.239 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.766 4.977 5.560 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.902 4.595 3.949 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.451 3.632 5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.161 5.922 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.084 5.531 6.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.553 6.464 5.450 1.00 0.00 H new ATOM 104 N PRO A 7 -6.167 -0.302 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.897 -0.774 4.742 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.528 3.669 1.00 0.00 C ATOM 107 O PRO A 7 -2.884 -1.415 3.600 1.00 0.00 O ATOM 108 CB PRO A 7 -5.262 -1.645 5.932 1.00 0.00 C ATOM 109 CG PRO A 7 -6.728 -2.005 5.752 1.00 0.00 C ATOM 110 CD PRO A 7 -7.305 -1.087 4.686 1.00 0.00 C ATOM 0 HA PRO A 7 -4.240 0.040 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.540 5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.103 -1.112 6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.831 -3.048 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.268 -1.887 6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.754 -1.658 3.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.086 -0.446 5.096 1.00 0.00 H new ATOM 118 N LEU A 8 -4.839 -2.279 2.860 1.00 0.00 N ATOM 119 CA LEU A 8 -4.222 -3.051 1.794 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.098 0.716 1.00 0.00 C ATOM 121 O LEU A 8 -2.593 -2.274 0.211 1.00 0.00 O ATOM 122 CB LEU A 8 -5.195 -4.105 1.264 1.00 0.00 C ATOM 123 CG LEU A 8 -4.651 -5.532 1.168 1.00 0.00 C ATOM 124 CD1 LEU A 8 -3.593 -5.643 0.069 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.123 -6.009 2.523 1.00 0.00 C ATOM 0 H LEU A 8 -5.853 -2.370 2.921 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.363 -3.605 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.075 -4.115 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.529 -3.797 0.273 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.472 -6.193 0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.223 -6.667 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.035 -5.373 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.766 -4.968 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.742 -7.026 2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.320 -5.350 2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.931 -5.991 3.255 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -1.111 0.396 1.00 0.00 N ATOM 138 CA GLU A 9 -4.159 -0.129 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.758 0.422 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.005 0.709 -1.264 1.00 0.00 O ATOM 141 CB GLU A 9 -5.189 0.999 -0.679 1.00 0.00 C ATOM 142 CG GLU A 9 -6.053 0.880 -1.936 1.00 0.00 C ATOM 143 CD GLU A 9 -5.879 2.103 -2.838 1.00 0.00 C ATOM 144 OE1 GLU A 9 -5.350 1.914 -3.955 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.278 3.200 -2.390 1.00 0.00 O ATOM 0 H GLU A 9 -5.443 -0.970 0.816 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.148 -0.623 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.824 0.970 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.679 1.962 -0.674 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.782 -0.022 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.101 0.778 -1.653 1.00 0.00 H new ATOM 153 N ASP A 10 -2.453 0.554 0.948 1.00 0.00 N ATOM 154 CA ASP A 10 -1.158 1.066 1.359 1.00 0.00 C ATOM 155 C ASP A 10 -0.054 0.196 0.755 1.00 0.00 C ATOM 156 O ASP A 10 0.819 0.695 0.048 1.00 0.00 O ATOM 157 CB ASP A 10 -1.008 1.029 2.882 1.00 0.00 C ATOM 158 CG ASP A 10 -0.343 2.263 3.497 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.099 3.167 3.913 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.906 2.272 3.537 1.00 0.00 O ATOM 0 H ASP A 10 -3.081 0.315 1.716 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.079 2.097 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.996 0.908 3.326 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.426 0.148 3.153 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.092 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.038 0.553 1.00 0.00 C ATOM 168 C LYS A 11 1.051 -1.809 -0.946 1.00 0.00 C ATOM 169 O LYS A 11 2.090 -2.164 -1.501 1.00 0.00 O ATOM 170 CB LYS A 11 0.449 -3.470 0.909 1.00 0.00 C ATOM 171 CG LYS A 11 1.211 -4.484 0.054 1.00 0.00 C ATOM 172 CD LYS A 11 2.722 -4.255 0.148 1.00 0.00 C ATOM 173 CE LYS A 11 3.439 -4.815 -1.083 1.00 0.00 C ATOM 174 NZ LYS A 11 4.552 -5.701 -0.675 1.00 0.00 N ATOM 0 H LYS A 11 -0.855 -1.503 1.644 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.876 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.649 -3.656 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.623 -3.597 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.972 -5.495 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.891 -4.403 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.927 -3.188 0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.110 -4.732 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.733 -5.369 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.822 -3.996 -1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.028 -6.073 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.233 -5.162 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.178 -6.492 -0.113 1.00 0.00 H new ATOM 188 N ILE A 12 0.037 -1.219 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.086 -0.938 -2.987 1.00 0.00 C ATOM 190 C ILE A 12 0.567 0.498 -3.203 1.00 0.00 C ATOM 191 O ILE A 12 1.274 0.780 -4.170 1.00 0.00 O ATOM 192 CB ILE A 12 -1.264 -1.239 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.121 -2.134 -2.740 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.077 -1.841 -5.034 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.361 -2.632 -3.483 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.928 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.805 -1.593 -3.480 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.800 -0.298 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.531 -2.985 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.423 -1.580 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.052 -2.046 -5.476 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.534 -1.137 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.512 -2.770 -4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.952 -3.265 -2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.961 -1.780 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.055 -3.207 -4.357 1.00 0.00 H new ATOM 207 N LEU A 13 0.163 1.368 -2.289 1.00 0.00 N ATOM 208 CA LEU A 13 0.544 2.767 -2.368 1.00 0.00 C ATOM 209 C LEU A 13 2.010 2.917 -1.955 1.00 0.00 C ATOM 210 O LEU A 13 2.723 3.770 -2.482 1.00 0.00 O ATOM 211 CB LEU A 13 -0.416 3.631 -1.548 1.00 0.00 C ATOM 212 CG LEU A 13 0.193 4.359 -0.348 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.737 5.729 -0.757 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.813 4.462 0.800 1.00 0.00 C ATOM 0 H LEU A 13 -0.425 1.130 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 13 0.463 3.126 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.861 4.374 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.227 2.997 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 13 1.037 3.772 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.164 6.226 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.508 5.602 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.073 6.337 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.354 4.984 1.640 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.691 5.014 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.111 3.461 1.113 1.00 0.00 H new ATOM 226 N VAL A 14 2.416 2.075 -1.016 1.00 0.00 N ATOM 227 CA VAL A 14 3.784 2.103 -0.527 1.00 0.00 C ATOM 228 C VAL A 14 4.737 1.742 -1.667 1.00 0.00 C ATOM 229 O VAL A 14 5.631 2.516 -2.003 1.00 0.00 O ATOM 230 CB VAL A 14 3.924 1.181 0.686 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.370 1.151 1.188 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.964 1.592 1.803 1.00 0.00 C ATOM 0 H VAL A 14 1.822 1.369 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 14 4.049 3.105 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.172 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.442 0.488 2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.023 0.787 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.676 2.157 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.085 0.920 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.184 2.613 2.114 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.938 1.536 1.440 1.00 0.00 H new ATOM 242 N GLN A 15 4.513 0.563 -2.231 1.00 0.00 N ATOM 243 CA GLN A 15 5.341 0.089 -3.327 1.00 0.00 C ATOM 244 C GLN A 15 5.366 1.120 -4.457 1.00 0.00 C ATOM 245 O GLN A 15 6.387 1.292 -5.122 1.00 0.00 O ATOM 246 CB GLN A 15 4.853 -1.269 -3.834 1.00 0.00 C ATOM 247 CG GLN A 15 6.025 -2.233 -4.034 1.00 0.00 C ATOM 248 CD GLN A 15 6.063 -2.761 -5.470 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.376 -2.277 -6.355 1.00 0.00 O ATOM 250 NE2 GLN A 15 6.901 -3.778 -5.650 1.00 0.00 N ATOM 0 H GLN A 15 3.770 -0.077 -1.949 1.00 0.00 H new ATOM 0 HA GLN A 15 6.358 -0.042 -2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.145 -1.694 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.319 -1.139 -4.776 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.962 -1.725 -3.805 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.937 -3.067 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.446 -4.134 -4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.998 -4.201 -6.573 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.780 -4.640 1.00 0.00 N ATOM 260 CA ALA A 16 4.111 2.789 -5.678 1.00 0.00 C ATOM 261 C ALA A 16 5.170 3.870 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.822 4.308 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.690 3.355 -5.677 1.00 0.00 C ATOM 0 H ALA A 16 3.387 1.635 -4.086 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.352 -6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.599 4.112 -6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.552 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.478 3.805 -4.707 1.00 0.00 H new ATOM 269 N ASN A 17 5.310 4.269 -4.201 1.00 0.00 N ATOM 270 CA ASN A 17 6.279 5.292 -3.844 1.00 0.00 C ATOM 271 C ASN A 17 7.639 4.636 -3.602 1.00 0.00 C ATOM 272 O ASN A 17 8.638 5.031 -4.201 1.00 0.00 O ATOM 273 CB ASN A 17 5.867 6.017 -2.562 1.00 0.00 C ATOM 274 CG ASN A 17 6.218 7.504 -2.636 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.764 8.232 -3.502 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.049 7.912 -1.681 1.00 0.00 N ATOM 0 H ASN A 17 4.769 3.902 -3.418 1.00 0.00 H new ATOM 0 HA ASN A 17 6.330 6.010 -4.663 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.795 5.900 -2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.368 5.564 -1.707 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.343 8.888 -1.644 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.392 7.249 -0.986 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.645 -2.723 1.00 0.00 N ATOM 284 CA GLU A 18 8.855 2.930 -2.393 1.00 0.00 C ATOM 285 C GLU A 18 9.525 2.409 -3.667 1.00 0.00 C ATOM 286 O GLU A 18 10.701 2.049 -3.651 1.00 0.00 O ATOM 287 CB GLU A 18 8.576 1.790 -1.413 1.00 0.00 C ATOM 288 CG GLU A 18 8.984 2.176 0.010 1.00 0.00 C ATOM 289 CD GLU A 18 10.091 1.258 0.533 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.902 0.027 0.428 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.099 1.807 1.025 1.00 0.00 O ATOM 0 H GLU A 18 6.803 3.320 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 18 9.539 3.624 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.516 1.538 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.122 0.899 -1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.327 3.210 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.117 2.118 0.669 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.384 -4.738 1.00 0.00 N ATOM 300 CA ALA A 19 9.249 1.911 -6.017 1.00 0.00 C ATOM 301 C ALA A 19 10.329 2.870 -6.521 1.00 0.00 C ATOM 302 O ALA A 19 11.369 2.436 -7.014 1.00 0.00 O ATOM 303 CB ALA A 19 8.087 1.773 -7.003 1.00 0.00 C ATOM 0 H ALA A 19 7.772 2.684 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.704 0.926 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.464 1.418 -7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.060 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.607 2.742 -7.138 1.00 0.00 H new ATOM 309 N GLU A 20 10.047 4.157 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.982 5.181 -6.814 1.00 0.00 C ATOM 311 C GLU A 20 12.113 5.333 -5.796 1.00 0.00 C ATOM 312 O GLU A 20 13.250 4.948 -6.064 1.00 0.00 O ATOM 313 CB GLU A 20 10.266 6.514 -7.044 1.00 0.00 C ATOM 314 CG GLU A 20 11.185 7.514 -7.749 1.00 0.00 C ATOM 315 CD GLU A 20 10.533 8.896 -7.829 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.243 9.878 -7.524 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.337 8.939 -8.193 1.00 0.00 O ATOM 0 H GLU A 20 9.184 4.514 -5.971 1.00 0.00 H new ATOM 0 HA GLU A 20 11.416 4.871 -7.765 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.371 6.351 -7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.939 6.925 -6.089 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.131 7.585 -7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.414 7.157 -8.753 1.00 0.00 H new ATOM 325 N THR A 21 11.763 5.896 -4.649 1.00 0.00 N ATOM 326 CA THR A 21 12.734 6.104 -3.589 1.00 0.00 C ATOM 327 C THR A 21 13.728 4.942 -3.543 1.00 0.00 C ATOM 328 O THR A 21 13.381 3.808 -3.871 1.00 0.00 O ATOM 329 CB THR A 21 11.970 6.303 -2.279 1.00 0.00 C ATOM 330 OG1 THR A 21 12.254 7.651 -1.913 1.00 0.00 O ATOM 331 CG2 THR A 21 12.550 5.475 -1.131 1.00 0.00 C ATOM 0 H THR A 21 10.819 6.215 -4.431 1.00 0.00 H new ATOM 0 HA THR A 21 13.333 6.997 -3.770 1.00 0.00 H new ATOM 0 HB THR A 21 10.923 6.037 -2.425 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.796 7.866 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.971 5.653 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.506 4.416 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.587 5.764 -0.961 1.00 0.00 H new ATOM 339 N THR A 22 14.946 5.264 -3.131 1.00 0.00 N ATOM 340 CA THR A 22 15.993 4.260 -3.036 1.00 0.00 C ATOM 341 C THR A 22 15.596 3.166 -2.045 1.00 0.00 C ATOM 342 O THR A 22 14.947 3.441 -1.037 1.00 0.00 O ATOM 343 CB THR A 22 17.297 4.971 -2.666 1.00 0.00 C ATOM 344 OG1 THR A 22 18.280 3.940 -2.713 1.00 0.00 O ATOM 345 CG2 THR A 22 17.316 5.437 -1.209 1.00 0.00 C ATOM 0 H THR A 22 15.231 6.205 -2.859 1.00 0.00 H new ATOM 0 HA THR A 22 16.141 3.752 -3.989 1.00 0.00 H new ATOM 0 HB THR A 22 17.442 5.828 -3.324 1.00 0.00 H new ATOM 0 HG1 THR A 22 19.157 4.314 -2.488 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.263 5.935 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.494 6.133 -1.039 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.205 4.576 -0.550 1.00 0.00 H new ATOM 353 N THR A 23 16.000 1.945 -2.366 1.00 0.00 N ATOM 354 CA THR A 23 15.693 0.808 -1.515 1.00 0.00 C ATOM 355 C THR A 23 15.830 1.192 -0.041 1.00 0.00 C ATOM 356 O THR A 23 16.491 2.175 0.290 1.00 0.00 O ATOM 357 CB THR A 23 16.605 -0.351 -1.929 1.00 0.00 C ATOM 358 OG1 THR A 23 17.920 0.139 -1.684 1.00 0.00 O ATOM 359 CG2 THR A 23 16.578 -0.607 -3.437 1.00 0.00 C ATOM 0 H THR A 23 16.537 1.719 -3.203 1.00 0.00 H new ATOM 0 HA THR A 23 14.658 0.488 -1.640 1.00 0.00 H new ATOM 0 HB THR A 23 16.304 -1.256 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.575 -0.549 -1.923 1.00 0.00 H new ATOM 0 HG21 THR A 23 17.241 -1.438 -3.677 1.00 0.00 H new ATOM 0 HG22 THR A 23 15.562 -0.853 -3.746 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.912 0.287 -3.964 1.00 0.00 H new ATOM 367 N ALA A 24 15.195 0.395 0.807 1.00 0.00 N ATOM 368 CA ALA A 24 15.237 0.639 2.238 1.00 0.00 C ATOM 369 C ALA A 24 16.682 0.525 2.728 1.00 0.00 C ATOM 370 O ALA A 24 17.086 -0.516 3.243 1.00 0.00 O ATOM 371 CB ALA A 24 14.301 -0.339 2.951 1.00 0.00 C ATOM 0 H ALA A 24 14.649 -0.420 0.529 1.00 0.00 H new ATOM 0 HA ALA A 24 14.890 1.647 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.333 -0.156 4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 24 13.283 -0.198 2.589 1.00 0.00 H new ATOM 0 HB3 ALA A 24 14.620 -1.361 2.748 1.00 0.00 H new ATOM 377 N SER A 25 17.421 1.611 2.551 1.00 0.00 N ATOM 378 CA SER A 25 18.811 1.647 2.969 1.00 0.00 C ATOM 379 C SER A 25 18.922 1.280 4.449 1.00 0.00 C ATOM 380 O SER A 25 19.977 0.842 4.907 1.00 0.00 O ATOM 381 CB SER A 25 19.428 3.024 2.716 1.00 0.00 C ATOM 382 OG SER A 25 20.848 3.001 2.824 1.00 0.00 O ATOM 0 H SER A 25 17.082 2.473 2.123 1.00 0.00 H new ATOM 0 HA SER A 25 19.364 0.917 2.378 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.146 3.371 1.722 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.022 3.740 3.430 1.00 0.00 H new ATOM 0 HG SER A 25 21.204 3.898 2.654 1.00 0.00 H new TER 388 SER A 25