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+ -177:sc= -0.593 (180deg=-0.614) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -3.02! C(o=-3!,f=-8.1!) 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= -0.0282 K(o=-0.028,f=-2.8!) USER MOD Single : A 17 ASN : amide:sc= -0.22 K(o=-0.22,f=-2.7!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -66:sc= 1.09 USER MOD Single : A 23 THR OG1 : rot 47:sc= -0.736 USER MOD Single : A 25 SER OG : rot -49:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.324 -8.209 6.847 1.00 0.00 N ATOM 2 CA ALA A 1 -17.537 -6.992 6.961 1.00 0.00 C ATOM 3 C ALA A 1 -16.559 -6.912 5.788 1.00 0.00 C ATOM 4 O ALA A 1 -15.737 -7.806 5.598 1.00 0.00 O ATOM 5 CB ALA A 1 -16.826 -6.969 8.315 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.025 -8.242 7.614 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.814 -8.221 5.930 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.697 -9.036 6.915 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.180 -6.113 6.916 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.236 -6.057 8.401 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.566 -6.999 9.115 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.169 -7.835 8.396 1.00 0.00 H new ATOM 11 N LYS A 2 -16.680 -5.830 5.031 1.00 0.00 N ATOM 12 CA LYS A 2 -15.816 -5.621 3.881 1.00 0.00 C ATOM 13 C LYS A 2 -15.460 -4.137 3.780 1.00 0.00 C ATOM 14 O LYS A 2 -15.674 -3.378 4.724 1.00 0.00 O ATOM 15 CB LYS A 2 -16.463 -6.186 2.616 1.00 0.00 C ATOM 16 CG LYS A 2 -17.170 -7.511 2.904 1.00 0.00 C ATOM 17 CD LYS A 2 -16.156 -8.638 3.114 1.00 0.00 C ATOM 18 CE LYS A 2 -16.698 -9.690 4.085 1.00 0.00 C ATOM 19 NZ LYS A 2 -17.436 -10.741 3.350 1.00 0.00 N ATOM 0 H LYS A 2 -17.363 -5.090 5.192 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.880 -6.166 4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.179 -5.467 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.702 -6.335 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.795 -7.409 3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.832 -7.762 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.924 -9.106 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.224 -8.226 3.502 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.875 -10.137 4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.356 -9.217 4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.797 -11.447 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.233 -10.312 2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.797 -11.204 2.672 1.00 0.00 H new ATOM 33 N VAL A 3 -14.922 -3.767 2.627 1.00 0.00 N ATOM 34 CA VAL A 3 -14.534 -2.387 2.391 1.00 0.00 C ATOM 35 C VAL A 3 -13.249 -2.084 3.164 1.00 0.00 C ATOM 36 O VAL A 3 -12.962 -0.927 3.469 1.00 0.00 O ATOM 37 CB VAL A 3 -15.686 -1.449 2.756 1.00 0.00 C ATOM 38 CG1 VAL A 3 -17.034 -2.163 2.631 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.499 -0.872 4.161 1.00 0.00 C ATOM 0 H VAL A 3 -14.746 -4.399 1.846 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.324 -2.225 1.334 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.680 -0.619 2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.836 -1.474 2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.172 -2.503 1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -17.055 -3.021 3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.331 -0.209 4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.467 -1.685 4.887 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.565 -0.311 4.203 1.00 0.00 H new ATOM 49 N ASN A 4 -12.509 -3.142 3.459 1.00 0.00 N ATOM 50 CA ASN A 4 -11.261 -3.004 4.191 1.00 0.00 C ATOM 51 C ASN A 4 -10.088 -3.147 3.219 1.00 0.00 C ATOM 52 O ASN A 4 -9.384 -4.156 3.235 1.00 0.00 O ATOM 53 CB ASN A 4 -11.126 -4.091 5.260 1.00 0.00 C ATOM 54 CG ASN A 4 -10.074 -3.707 6.301 1.00 0.00 C ATOM 55 OD1 ASN A 4 -8.924 -3.440 5.991 1.00 0.00 O ATOM 56 ND2 ASN A 4 -10.529 -3.694 7.551 1.00 0.00 N ATOM 0 H ASN A 4 -12.750 -4.100 3.204 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.257 -2.025 4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.087 -4.246 5.749 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.851 -5.036 4.791 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.903 -3.450 8.319 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.503 -3.928 7.742 1.00 0.00 H new ATOM 63 N ILE A 5 -9.912 -2.122 2.399 1.00 0.00 N ATOM 64 CA ILE A 5 -8.835 -2.121 1.423 1.00 0.00 C ATOM 65 C ILE A 5 -7.952 -0.892 1.646 1.00 0.00 C ATOM 66 O ILE A 5 -6.936 -0.723 0.973 1.00 0.00 O ATOM 67 CB ILE A 5 -9.398 -2.226 0.004 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.892 -3.490 -0.694 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.089 -0.962 -0.802 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.961 -4.066 -1.625 1.00 0.00 C ATOM 0 H ILE A 5 -10.497 -1.286 2.390 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.200 -2.997 1.554 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.483 -2.308 0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.993 -3.259 -1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.614 -4.235 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.500 -1.062 -1.807 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.537 -0.099 -0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.009 -0.824 -0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.577 -4.964 -2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.850 -4.318 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.219 -3.327 -2.384 1.00 0.00 H new ATOM 82 N LYS A 6 -8.371 -0.066 2.592 1.00 0.00 N ATOM 83 CA LYS A 6 -7.631 1.143 2.912 1.00 0.00 C ATOM 84 C LYS A 6 -6.224 0.765 3.381 1.00 0.00 C ATOM 85 O LYS A 6 -5.246 1.408 3.001 1.00 0.00 O ATOM 86 CB LYS A 6 -8.406 1.995 3.919 1.00 0.00 C ATOM 87 CG LYS A 6 -7.682 3.316 4.192 1.00 0.00 C ATOM 88 CD LYS A 6 -8.412 4.130 5.263 1.00 0.00 C ATOM 89 CE LYS A 6 -8.459 3.370 6.590 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.277 4.301 7.727 1.00 0.00 N ATOM 0 H LYS A 6 -9.214 -0.210 3.148 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.516 1.765 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.406 2.197 3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.527 1.443 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.661 3.115 4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.616 3.896 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.908 5.086 5.405 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.426 4.350 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.413 2.852 6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.680 2.608 6.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.311 3.769 8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.356 4.776 7.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.036 5.012 7.718 1.00 0.00 H new ATOM 104 N PRO A 7 -6.165 -0.303 4.220 1.00 0.00 N ATOM 105 CA PRO A 7 -4.894 -0.773 4.744 1.00 0.00 C ATOM 106 C PRO A 7 -4.104 -1.528 3.671 1.00 0.00 C ATOM 107 O PRO A 7 -2.882 -1.416 3.602 1.00 0.00 O ATOM 108 CB PRO A 7 -5.258 -1.644 5.936 1.00 0.00 C ATOM 109 CG PRO A 7 -6.723 -2.005 5.757 1.00 0.00 C ATOM 110 CD PRO A 7 -7.302 -1.089 4.691 1.00 0.00 C ATOM 0 HA PRO A 7 -4.237 0.042 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.637 -2.539 5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.099 -1.110 6.873 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.825 -3.049 5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.263 -1.886 6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.752 -1.661 3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.083 -0.449 5.101 1.00 0.00 H new ATOM 118 N LEU A 8 -4.836 -2.279 2.862 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.052 1.797 1.00 0.00 C ATOM 120 C LEU A 8 -3.699 -2.100 0.718 1.00 0.00 C ATOM 121 O LEU A 8 -2.591 -2.275 0.213 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.108 1.268 1.00 0.00 C ATOM 123 CG LEU A 8 -4.649 -5.534 1.174 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.459 -6.142 2.565 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.541 -6.403 0.285 1.00 0.00 C ATOM 0 H LEU A 8 -5.850 -2.369 2.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.606 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.118 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.528 -3.802 0.277 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.666 -5.494 0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.071 -7.156 2.469 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.754 -5.536 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.417 -6.168 3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.132 -7.412 0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.547 -6.440 0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.581 -5.977 -0.718 1.00 0.00 H new ATOM 137 N GLU A 9 -4.523 -1.114 0.397 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.134 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.420 -0.336 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.705 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.192 0.994 -0.679 1.00 0.00 C ATOM 142 CG GLU A 9 -6.056 0.874 -1.936 1.00 0.00 C ATOM 143 CD GLU A 9 -5.882 2.096 -2.840 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.185 3.208 -2.355 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.450 1.892 -3.995 1.00 0.00 O ATOM 0 H GLU A 9 -5.441 -0.973 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.149 -0.630 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.827 0.964 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.683 1.958 -0.674 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.785 -0.029 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.104 0.773 -1.653 1.00 0.00 H new ATOM 153 N ASP A 10 -2.455 0.553 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.067 1.357 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.196 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.816 0.696 0.045 1.00 0.00 O ATOM 157 CB ASP A 10 -1.010 1.032 2.879 1.00 0.00 C ATOM 158 CG ASP A 10 0.359 1.468 3.406 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.972 0.658 4.134 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.761 2.602 3.067 1.00 0.00 O ATOM 0 H ASP A 10 -3.082 0.314 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 2.097 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.773 1.675 3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.209 0.018 3.225 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.091 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.036 0.553 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.809 -0.947 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.165 -1.502 1.00 0.00 O ATOM 170 CB LYS A 11 0.451 -3.469 0.910 1.00 0.00 C ATOM 171 CG LYS A 11 1.215 -4.482 0.056 1.00 0.00 C ATOM 172 CD LYS A 11 2.725 -4.251 0.149 1.00 0.00 C ATOM 173 CE LYS A 11 3.442 -4.813 -1.080 1.00 0.00 C ATOM 174 NZ LYS A 11 4.516 -5.745 -0.672 1.00 0.00 N ATOM 0 H LYS A 11 -0.854 -1.502 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.872 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.650 -3.654 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.621 -3.598 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.977 -5.493 0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.895 -4.402 -0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.929 -3.184 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.114 -4.725 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.727 -5.330 -1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.864 -3.997 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.993 -6.117 -1.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.206 -5.241 -0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.105 -6.533 -0.131 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.218 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.084 -0.939 -2.987 1.00 0.00 C ATOM 190 C ILE A 12 0.564 0.497 -3.206 1.00 0.00 C ATOM 191 O ILE A 12 1.271 0.778 -4.173 1.00 0.00 O ATOM 192 CB ILE A 12 -1.266 -1.243 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.122 -2.136 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.080 -1.846 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.363 -2.636 -3.480 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.925 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.594 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.803 -0.303 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.532 -2.986 -2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.424 -1.580 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.056 -2.052 -5.473 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.538 -1.142 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.513 -2.774 -4.955 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.953 -3.268 -2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.964 -1.784 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.057 -3.212 -4.353 1.00 0.00 H new ATOM 207 N LEU A 13 0.161 1.366 -2.291 1.00 0.00 N ATOM 208 CA LEU A 13 0.541 2.767 -2.372 1.00 0.00 C ATOM 209 C LEU A 13 2.006 2.917 -1.959 1.00 0.00 C ATOM 210 O LEU A 13 2.719 3.770 -2.487 1.00 0.00 O ATOM 211 CB LEU A 13 -0.421 3.630 -1.553 1.00 0.00 C ATOM 212 CG LEU A 13 0.189 4.360 -0.354 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.732 5.730 -0.764 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.818 4.463 0.794 1.00 0.00 C ATOM 0 H LEU A 13 -0.424 1.128 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 13 0.460 3.126 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.867 4.371 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.231 2.995 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.034 3.775 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.160 6.227 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.503 5.603 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.079 6.337 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.360 4.986 1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.697 5.014 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.115 3.462 1.108 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.077 -1.019 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.107 -0.529 1.00 0.00 C ATOM 228 C VAL A 14 4.734 1.744 -1.670 1.00 0.00 C ATOM 229 O VAL A 14 5.628 2.519 -2.007 1.00 0.00 O ATOM 230 CB VAL A 14 3.922 1.185 0.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.367 1.156 1.185 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.962 1.598 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.819 1.371 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 14 4.044 3.109 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 14 3.656 0.176 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.439 0.493 2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.020 0.793 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.672 2.162 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.083 0.926 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.183 2.619 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.936 1.543 1.438 1.00 0.00 H new ATOM 242 N GLN A 15 4.511 0.566 -2.234 1.00 0.00 N ATOM 243 CA GLN A 15 5.338 0.092 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.122 -4.460 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.293 -5.125 1.00 0.00 O ATOM 246 CB GLN A 15 4.850 -1.267 -3.838 1.00 0.00 C ATOM 247 CG GLN A 15 6.020 -2.231 -4.035 1.00 0.00 C ATOM 248 CD GLN A 15 5.538 -3.570 -4.599 1.00 0.00 C ATOM 249 OE1 GLN A 15 4.949 -4.387 -3.910 1.00 0.00 O ATOM 250 NE2 GLN A 15 5.820 -3.748 -5.887 1.00 0.00 N ATOM 0 H GLN A 15 3.769 -0.074 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 15 6.355 -0.039 -2.961 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.140 -1.691 -3.128 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.318 -1.137 -4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.750 -1.789 -4.713 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.526 -2.394 -3.083 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.316 -3.023 -6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.540 -4.609 -6.356 1.00 0.00 H new ATOM 259 N ALA A 16 4.232 1.783 -4.642 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.793 -5.680 1.00 0.00 C ATOM 261 C ALA A 16 5.172 3.874 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.824 4.311 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.361 -5.679 1.00 0.00 C ATOM 0 H ALA A 16 3.388 1.639 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.355 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.601 4.118 -6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.559 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.480 3.811 -4.709 1.00 0.00 H new ATOM 269 N ASN A 17 5.311 4.273 -4.203 1.00 0.00 N ATOM 270 CA ASN A 17 6.281 5.294 -3.845 1.00 0.00 C ATOM 271 C ASN A 17 7.641 4.636 -3.601 1.00 0.00 C ATOM 272 O ASN A 17 8.641 5.030 -4.199 1.00 0.00 O ATOM 273 CB ASN A 17 5.870 6.019 -2.563 1.00 0.00 C ATOM 274 CG ASN A 17 6.222 7.507 -2.637 1.00 0.00 C ATOM 275 OD1 ASN A 17 6.598 8.031 -3.672 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.081 8.154 -1.483 1.00 0.00 N ATOM 0 H ASN A 17 4.768 3.908 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 17 6.333 6.012 -4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.798 5.903 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.371 5.565 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.292 9.150 -1.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.761 7.654 -0.654 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.645 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.854 2.930 -2.390 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.406 -3.663 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.043 -3.645 1.00 0.00 O ATOM 287 CB GLU A 18 8.573 1.789 -1.410 1.00 0.00 C ATOM 288 CG GLU A 18 8.979 2.177 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.078 1.253 0.540 1.00 0.00 C ATOM 290 OE1 GLU A 18 10.911 1.752 1.327 1.00 0.00 O ATOM 291 OE2 GLU A 18 10.061 0.066 0.144 1.00 0.00 O ATOM 0 H GLU A 18 6.802 3.321 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.537 3.625 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.513 1.537 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.119 0.897 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.329 3.209 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.110 2.127 0.668 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.384 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.251 1.912 -6.014 1.00 0.00 C ATOM 301 C ALA A 19 10.334 2.868 -6.516 1.00 0.00 C ATOM 302 O ALA A 19 11.374 2.432 -7.005 1.00 0.00 O ATOM 303 CB ALA A 19 8.089 1.775 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.685 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 19 9.706 0.927 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.467 1.421 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.362 1.062 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.610 2.745 -7.137 1.00 0.00 H new ATOM 309 N GLU A 20 10.050 4.156 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.987 5.177 -6.814 1.00 0.00 C ATOM 311 C GLU A 20 12.119 5.328 -5.794 1.00 0.00 C ATOM 312 O GLU A 20 13.256 4.944 -6.061 1.00 0.00 O ATOM 313 CB GLU A 20 10.276 6.512 -7.044 1.00 0.00 C ATOM 314 CG GLU A 20 11.196 7.509 -7.751 1.00 0.00 C ATOM 315 CD GLU A 20 10.762 8.949 -7.469 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.173 9.555 -8.389 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.031 9.411 -6.339 1.00 0.00 O ATOM 0 H GLU A 20 9.185 4.514 -5.976 1.00 0.00 H new ATOM 0 HA GLU A 20 11.419 4.864 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.379 6.352 -7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.952 6.925 -6.089 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.223 7.363 -7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.181 7.325 -8.825 1.00 0.00 H new ATOM 325 N THR A 21 11.767 5.889 -4.646 1.00 0.00 N ATOM 326 CA THR A 21 12.738 6.095 -3.585 1.00 0.00 C ATOM 327 C THR A 21 13.732 4.933 -3.539 1.00 0.00 C ATOM 328 O THR A 21 13.390 3.835 -3.104 1.00 0.00 O ATOM 329 CB THR A 21 11.972 6.291 -2.274 1.00 0.00 C ATOM 330 OG1 THR A 21 12.255 7.638 -1.906 1.00 0.00 O ATOM 331 CG2 THR A 21 12.552 5.461 -1.128 1.00 0.00 C ATOM 0 H THR A 21 10.823 6.207 -4.428 1.00 0.00 H new ATOM 0 HA THR A 21 13.337 6.988 -3.765 1.00 0.00 H new ATOM 0 HB THR A 21 10.925 6.024 -2.421 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.796 7.851 -1.067 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.972 5.637 -0.222 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.509 4.403 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.589 5.751 -0.957 1.00 0.00 H new ATOM 339 N THR A 22 14.944 5.216 -3.995 1.00 0.00 N ATOM 340 CA THR A 22 15.990 4.208 -4.011 1.00 0.00 C ATOM 341 C THR A 22 16.686 4.139 -2.650 1.00 0.00 C ATOM 342 O THR A 22 17.913 4.189 -2.573 1.00 0.00 O ATOM 343 CB THR A 22 16.941 4.533 -5.164 1.00 0.00 C ATOM 344 OG1 THR A 22 18.072 3.697 -4.928 1.00 0.00 O ATOM 345 CG2 THR A 22 17.504 5.953 -5.077 1.00 0.00 C ATOM 0 H THR A 22 15.224 6.128 -4.356 1.00 0.00 H new ATOM 0 HA THR A 22 15.578 3.213 -4.180 1.00 0.00 H new ATOM 0 HB THR A 22 16.417 4.407 -6.112 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.520 3.978 -4.103 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.173 6.131 -5.919 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.685 6.672 -5.105 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.056 6.069 -4.144 1.00 0.00 H new ATOM 353 N THR A 23 15.873 4.027 -1.610 1.00 0.00 N ATOM 354 CA THR A 23 16.396 3.951 -0.257 1.00 0.00 C ATOM 355 C THR A 23 17.587 4.897 -0.090 1.00 0.00 C ATOM 356 O THR A 23 18.518 4.602 0.656 1.00 0.00 O ATOM 357 CB THR A 23 16.735 2.489 0.039 1.00 0.00 C ATOM 358 OG1 THR A 23 17.599 2.111 -1.029 1.00 0.00 O ATOM 359 CG2 THR A 23 15.525 1.565 -0.116 1.00 0.00 C ATOM 0 H THR A 23 14.856 3.987 -1.677 1.00 0.00 H new ATOM 0 HA THR A 23 15.655 4.281 0.471 1.00 0.00 H new ATOM 0 HB THR A 23 17.129 2.405 1.052 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.287 2.798 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.820 0.539 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.740 1.874 0.575 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.152 1.623 -1.138 1.00 0.00 H new ATOM 367 N ALA A 24 17.518 6.014 -0.800 1.00 0.00 N ATOM 368 CA ALA A 24 18.579 7.005 -0.741 1.00 0.00 C ATOM 369 C ALA A 24 18.066 8.253 -0.018 1.00 0.00 C ATOM 370 O ALA A 24 18.502 8.554 1.092 1.00 0.00 O ATOM 371 CB ALA A 24 19.071 7.311 -2.157 1.00 0.00 C ATOM 0 H ALA A 24 16.744 6.254 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 24 19.430 6.624 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 24 19.867 8.054 -2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 24 19.452 6.398 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 24 18.245 7.699 -2.753 1.00 0.00 H new ATOM 377 N SER A 25 17.149 8.944 -0.678 1.00 0.00 N ATOM 378 CA SER A 25 16.573 10.152 -0.113 1.00 0.00 C ATOM 379 C SER A 25 16.322 9.962 1.384 1.00 0.00 C ATOM 380 O SER A 25 15.397 10.550 1.941 1.00 0.00 O ATOM 381 CB SER A 25 15.273 10.529 -0.825 1.00 0.00 C ATOM 382 OG SER A 25 14.733 11.754 -0.340 1.00 0.00 O ATOM 0 H SER A 25 16.791 8.691 -1.599 1.00 0.00 H new ATOM 0 HA SER A 25 17.283 10.967 -0.256 1.00 0.00 H new ATOM 0 HB2 SER A 25 15.458 10.614 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.542 9.732 -0.690 1.00 0.00 H new ATOM 0 HG SER A 25 14.700 11.732 0.639 1.00 0.00 H new TER 388 SER A 25