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 22 THR OG1 : rot 180:sc= -0.0623 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -136:sc= -3.08! (180deg=-6.65!) USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= -2.39! (180deg=-2.81!) USER MOD Single : A 4 ASN : amide:sc= -0.0334 X(o=-0.033,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= -4.37! C(o=-4.4!,f=-4.9!) USER MOD Single : A 17 ASN : amide:sc= -11.3! C(o=-11!,f=-12!) USER MOD Single : A 21 THR OG1 : rot -70:sc= 0.74 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.660 3.685 -1.033 1.00 0.00 N ATOM 2 CA ALA A 1 11.353 3.719 0.244 1.00 0.00 C ATOM 3 C ALA A 1 10.360 4.087 1.348 1.00 0.00 C ATOM 4 O ALA A 1 9.963 5.244 1.472 1.00 0.00 O ATOM 5 CB ALA A 1 12.524 4.699 0.163 1.00 0.00 C ATOM 0 H1 ALA A 1 10.957 2.843 -1.567 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.634 3.648 -0.870 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.893 4.540 -1.577 1.00 0.00 H new ATOM 0 HA ALA A 1 11.764 2.739 0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.044 4.725 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.215 4.377 -0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.149 5.695 -0.073 1.00 0.00 H new ATOM 11 N LYS A 2 9.986 3.079 2.122 1.00 0.00 N ATOM 12 CA LYS A 2 9.048 3.281 3.213 1.00 0.00 C ATOM 13 C LYS A 2 9.217 4.696 3.770 1.00 0.00 C ATOM 14 O LYS A 2 8.237 5.351 4.122 1.00 0.00 O ATOM 15 CB LYS A 2 9.202 2.183 4.265 1.00 0.00 C ATOM 16 CG LYS A 2 10.232 2.580 5.326 1.00 0.00 C ATOM 17 CD LYS A 2 11.550 1.831 5.120 1.00 0.00 C ATOM 18 CE LYS A 2 12.661 2.785 4.678 1.00 0.00 C ATOM 19 NZ LYS A 2 12.879 3.834 5.699 1.00 0.00 N ATOM 0 H LYS A 2 10.316 2.120 2.015 1.00 0.00 H new ATOM 0 HA LYS A 2 8.023 3.200 2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.240 1.993 4.740 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.509 1.254 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.410 3.654 5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.838 2.363 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.839 1.335 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.416 1.051 4.370 1.00 0.00 H new ATOM 0 HE2 LYS A 2 13.584 2.228 4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.396 3.245 3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.702 4.412 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.036 4.440 5.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.053 3.389 6.623 1.00 0.00 H new ATOM 33 N VAL A 3 10.469 5.125 3.836 1.00 0.00 N ATOM 34 CA VAL A 3 10.779 6.450 4.345 1.00 0.00 C ATOM 35 C VAL A 3 10.103 7.502 3.465 1.00 0.00 C ATOM 36 O VAL A 3 8.962 7.886 3.718 1.00 0.00 O ATOM 37 CB VAL A 3 12.296 6.633 4.435 1.00 0.00 C ATOM 38 CG1 VAL A 3 12.992 6.059 3.200 1.00 0.00 C ATOM 39 CG2 VAL A 3 12.660 8.106 4.635 1.00 0.00 C ATOM 0 H VAL A 3 11.280 4.579 3.546 1.00 0.00 H new ATOM 0 HA VAL A 3 10.388 6.572 5.355 1.00 0.00 H new ATOM 0 HB VAL A 3 12.649 6.080 5.305 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.069 6.202 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 3 12.773 4.994 3.121 1.00 0.00 H new ATOM 0 HG13 VAL A 3 12.631 6.571 2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.744 8.208 4.696 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.287 8.690 3.794 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.209 8.470 5.558 1.00 0.00 H new ATOM 49 N ASN A 4 10.833 7.937 2.449 1.00 0.00 N ATOM 50 CA ASN A 4 10.316 8.938 1.531 1.00 0.00 C ATOM 51 C ASN A 4 8.820 8.702 1.316 1.00 0.00 C ATOM 52 O ASN A 4 8.011 9.610 1.507 1.00 0.00 O ATOM 53 CB ASN A 4 11.010 8.847 0.170 1.00 0.00 C ATOM 54 CG ASN A 4 11.794 10.126 -0.133 1.00 0.00 C ATOM 55 OD1 ASN A 4 11.548 10.818 -1.107 1.00 0.00 O ATOM 56 ND2 ASN A 4 12.748 10.397 0.753 1.00 0.00 N ATOM 0 H ASN A 4 11.778 7.615 2.241 1.00 0.00 H new ATOM 0 HA ASN A 4 10.500 9.921 1.965 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.685 7.991 0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.268 8.678 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.328 11.228 0.640 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.900 9.774 1.546 1.00 0.00 H new ATOM 63 N ILE A 5 8.497 7.479 0.921 1.00 0.00 N ATOM 64 CA ILE A 5 7.112 7.113 0.678 1.00 0.00 C ATOM 65 C ILE A 5 6.891 5.661 1.107 1.00 0.00 C ATOM 66 O ILE A 5 7.717 5.086 1.814 1.00 0.00 O ATOM 67 CB ILE A 5 6.733 7.389 -0.779 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.403 6.384 -1.720 1.00 0.00 C ATOM 69 CG2 ILE A 5 7.050 8.834 -1.164 1.00 0.00 C ATOM 70 CD1 ILE A 5 8.743 5.911 -1.151 1.00 0.00 C ATOM 0 H ILE A 5 9.170 6.729 0.763 1.00 0.00 H new ATOM 0 HA ILE A 5 6.443 7.729 1.279 1.00 0.00 H new ATOM 0 HB ILE A 5 5.656 7.258 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.746 5.528 -1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.560 6.843 -2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.771 9.003 -2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.488 9.513 -0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.117 9.018 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.199 5.198 -1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.406 6.766 -1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.580 5.431 -0.186 1.00 0.00 H new ATOM 82 N LYS A 6 5.771 5.111 0.662 1.00 0.00 N ATOM 83 CA LYS A 6 5.429 3.738 0.991 1.00 0.00 C ATOM 84 C LYS A 6 4.863 3.045 -0.249 1.00 0.00 C ATOM 85 O LYS A 6 3.657 2.819 -0.343 1.00 0.00 O ATOM 86 CB LYS A 6 4.494 3.693 2.201 1.00 0.00 C ATOM 87 CG LYS A 6 4.760 4.867 3.144 1.00 0.00 C ATOM 88 CD LYS A 6 4.369 4.518 4.582 1.00 0.00 C ATOM 89 CE LYS A 6 5.295 3.445 5.156 1.00 0.00 C ATOM 90 NZ LYS A 6 5.052 3.270 6.606 1.00 0.00 N ATOM 0 H LYS A 6 5.088 5.592 0.076 1.00 0.00 H new ATOM 0 HA LYS A 6 6.321 3.185 1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.457 3.720 1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.632 2.754 2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.816 5.136 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.197 5.739 2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.415 5.413 5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.338 4.165 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.131 2.500 4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.335 3.726 4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.689 2.538 6.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.231 4.168 7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.065 2.981 6.760 1.00 0.00 H new ATOM 104 N PRO A 7 5.783 2.719 -1.196 1.00 0.00 N ATOM 105 CA PRO A 7 5.388 2.057 -2.428 1.00 0.00 C ATOM 106 C PRO A 7 5.070 0.582 -2.180 1.00 0.00 C ATOM 107 O PRO A 7 3.955 0.131 -2.437 1.00 0.00 O ATOM 108 CB PRO A 7 6.557 2.261 -3.377 1.00 0.00 C ATOM 109 CG PRO A 7 7.747 2.623 -2.502 1.00 0.00 C ATOM 110 CD PRO A 7 7.218 2.971 -1.120 1.00 0.00 C ATOM 0 HA PRO A 7 4.472 2.469 -2.852 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.756 1.356 -3.952 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.344 3.054 -4.094 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.447 1.789 -2.445 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.291 3.467 -2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.687 2.358 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.424 4.011 -0.868 1.00 0.00 H new ATOM 118 N LEU A 8 6.071 -0.131 -1.683 1.00 0.00 N ATOM 119 CA LEU A 8 5.911 -1.546 -1.397 1.00 0.00 C ATOM 120 C LEU A 8 4.755 -1.737 -0.414 1.00 0.00 C ATOM 121 O LEU A 8 4.017 -2.718 -0.501 1.00 0.00 O ATOM 122 CB LEU A 8 7.233 -2.148 -0.915 1.00 0.00 C ATOM 123 CG LEU A 8 8.167 -2.677 -2.007 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.621 -2.309 -1.710 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.986 -4.184 -2.199 1.00 0.00 C ATOM 0 H LEU A 8 6.995 0.245 -1.471 1.00 0.00 H new ATOM 0 HA LEU A 8 5.651 -2.090 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.768 -1.390 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.009 -2.965 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 8 7.899 -2.197 -2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.263 -2.697 -2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.719 -1.225 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.919 -2.743 -0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.661 -4.535 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.212 -4.699 -1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.956 -4.393 -2.488 1.00 0.00 H new ATOM 137 N GLU A 9 4.633 -0.784 0.499 1.00 0.00 N ATOM 138 CA GLU A 9 3.579 -0.836 1.497 1.00 0.00 C ATOM 139 C GLU A 9 2.208 -0.896 0.819 1.00 0.00 C ATOM 140 O GLU A 9 1.205 -1.197 1.465 1.00 0.00 O ATOM 141 CB GLU A 9 3.667 0.359 2.449 1.00 0.00 C ATOM 142 CG GLU A 9 2.421 1.240 2.341 1.00 0.00 C ATOM 143 CD GLU A 9 2.404 2.302 3.443 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.789 3.363 3.198 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.006 2.030 4.503 1.00 0.00 O ATOM 0 H GLU A 9 5.247 0.028 0.568 1.00 0.00 H new ATOM 0 HA GLU A 9 3.710 -1.742 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.778 0.005 3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.554 0.948 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.396 1.724 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.526 0.621 2.413 1.00 0.00 H new ATOM 153 N ASP A 10 2.210 -0.605 -0.474 1.00 0.00 N ATOM 154 CA ASP A 10 0.979 -0.623 -1.245 1.00 0.00 C ATOM 155 C ASP A 10 0.936 -1.892 -2.100 1.00 0.00 C ATOM 156 O ASP A 10 -0.105 -2.231 -2.660 1.00 0.00 O ATOM 157 CB ASP A 10 0.901 0.583 -2.185 1.00 0.00 C ATOM 158 CG ASP A 10 -0.115 1.652 -1.783 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.635 1.544 -0.650 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.350 2.555 -2.615 1.00 0.00 O ATOM 0 H ASP A 10 3.044 -0.356 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 10 0.143 -0.592 -0.547 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.887 1.044 -2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.656 0.229 -3.186 1.00 0.00 H new ATOM 166 N LYS A 11 2.078 -2.557 -2.171 1.00 0.00 N ATOM 167 CA LYS A 11 2.185 -3.782 -2.948 1.00 0.00 C ATOM 168 C LYS A 11 2.131 -4.985 -2.004 1.00 0.00 C ATOM 169 O LYS A 11 1.763 -6.084 -2.414 1.00 0.00 O ATOM 170 CB LYS A 11 3.432 -3.749 -3.832 1.00 0.00 C ATOM 171 CG LYS A 11 3.866 -2.309 -4.115 1.00 0.00 C ATOM 172 CD LYS A 11 3.256 -1.799 -5.421 1.00 0.00 C ATOM 173 CE LYS A 11 3.491 -0.297 -5.587 1.00 0.00 C ATOM 174 NZ LYS A 11 4.287 -0.027 -6.805 1.00 0.00 N ATOM 0 H LYS A 11 2.939 -2.272 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 11 1.341 -3.875 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.243 -4.288 -3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.230 -4.263 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.560 -1.665 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.953 -2.258 -4.173 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.693 -2.334 -6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.186 -2.007 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.534 0.222 -5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.010 0.094 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.437 0.998 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.207 -0.506 -6.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.777 -0.383 -7.639 1.00 0.00 H new ATOM 188 N ILE A 12 2.505 -4.736 -0.757 1.00 0.00 N ATOM 189 CA ILE A 12 2.505 -5.785 0.248 1.00 0.00 C ATOM 190 C ILE A 12 1.189 -5.739 1.027 1.00 0.00 C ATOM 191 O ILE A 12 0.829 -6.701 1.704 1.00 0.00 O ATOM 192 CB ILE A 12 3.747 -5.678 1.134 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.764 -4.350 1.898 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.024 -5.886 0.318 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.786 -4.382 3.073 1.00 0.00 C ATOM 0 H ILE A 12 2.810 -3.823 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 12 2.562 -6.765 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 12 3.706 -6.476 1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.771 -4.149 2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.502 -3.535 1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.892 -5.805 0.973 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.006 -6.875 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.085 -5.127 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.817 -3.428 3.599 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.777 -4.559 2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.066 -5.183 3.758 1.00 0.00 H new ATOM 207 N LEU A 13 0.503 -4.611 0.903 1.00 0.00 N ATOM 208 CA LEU A 13 -0.766 -4.428 1.585 1.00 0.00 C ATOM 209 C LEU A 13 -1.904 -4.878 0.668 1.00 0.00 C ATOM 210 O LEU A 13 -2.696 -5.745 1.034 1.00 0.00 O ATOM 211 CB LEU A 13 -0.906 -2.986 2.077 1.00 0.00 C ATOM 212 CG LEU A 13 -0.039 -2.599 3.277 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.330 -1.165 3.724 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.206 -3.601 4.421 1.00 0.00 C ATOM 0 H LEU A 13 0.803 -3.815 0.340 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.812 -5.052 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.667 -2.316 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.950 -2.812 2.337 1.00 0.00 H new ATOM 0 HG LEU A 13 1.006 -2.634 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.299 -0.915 4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.118 -0.478 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.379 -1.078 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.421 -3.302 5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.249 -3.622 4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.091 -4.593 4.082 1.00 0.00 H new ATOM 226 N VAL A 14 -1.951 -4.268 -0.507 1.00 0.00 N ATOM 227 CA VAL A 14 -2.979 -4.595 -1.479 1.00 0.00 C ATOM 228 C VAL A 14 -3.220 -6.106 -1.471 1.00 0.00 C ATOM 229 O VAL A 14 -4.296 -6.568 -1.849 1.00 0.00 O ATOM 230 CB VAL A 14 -2.585 -4.061 -2.859 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.172 -4.929 -3.972 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.006 -2.599 -3.021 1.00 0.00 C ATOM 0 H VAL A 14 -1.293 -3.549 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.920 -4.113 -1.215 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.499 -4.107 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.877 -4.527 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.799 -5.949 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.259 -4.931 -3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.715 -2.244 -4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.087 -2.517 -2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.516 -1.993 -2.259 1.00 0.00 H new ATOM 242 N GLN A 15 -2.203 -6.834 -1.037 1.00 0.00 N ATOM 243 CA GLN A 15 -2.291 -8.283 -0.974 1.00 0.00 C ATOM 244 C GLN A 15 -3.125 -8.711 0.234 1.00 0.00 C ATOM 245 O GLN A 15 -4.126 -9.411 0.086 1.00 0.00 O ATOM 246 CB GLN A 15 -0.899 -8.915 -0.932 1.00 0.00 C ATOM 247 CG GLN A 15 0.187 -7.871 -1.200 1.00 0.00 C ATOM 248 CD GLN A 15 1.501 -8.539 -1.612 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.915 -8.497 -2.758 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.129 -9.157 -0.615 1.00 0.00 N ATOM 0 H GLN A 15 -1.312 -6.447 -0.725 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.787 -8.638 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.734 -9.374 0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.835 -9.710 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.142 -7.192 -1.987 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.346 -7.269 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.726 -9.153 0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.014 -9.634 -0.788 1.00 0.00 H new ATOM 259 N ALA A 16 -2.682 -8.275 1.406 1.00 0.00 N ATOM 260 CA ALA A 16 -3.375 -8.605 2.638 1.00 0.00 C ATOM 261 C ALA A 16 -4.612 -7.714 2.778 1.00 0.00 C ATOM 262 O ALA A 16 -5.438 -7.928 3.662 1.00 0.00 O ATOM 263 CB ALA A 16 -2.414 -8.459 3.819 1.00 0.00 C ATOM 0 H ALA A 16 -1.851 -7.696 1.526 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.716 -9.640 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.707 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.569 -9.134 3.686 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.053 -7.432 3.870 1.00 0.00 H new ATOM 269 N ASN A 17 -4.697 -6.732 1.891 1.00 0.00 N ATOM 270 CA ASN A 17 -5.818 -5.808 1.905 1.00 0.00 C ATOM 271 C ASN A 17 -6.896 -6.305 0.940 1.00 0.00 C ATOM 272 O ASN A 17 -8.085 -6.082 1.164 1.00 0.00 O ATOM 273 CB ASN A 17 -5.385 -4.411 1.450 1.00 0.00 C ATOM 274 CG ASN A 17 -4.456 -3.763 2.479 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.687 -2.665 2.956 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.398 -4.504 2.794 1.00 0.00 N ATOM 0 H ASN A 17 -4.008 -6.557 1.159 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.198 -5.755 2.925 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.877 -4.479 0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.264 -3.784 1.303 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.719 -4.161 3.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.265 -5.416 2.356 1.00 0.00 H new ATOM 283 N GLU A 18 -6.442 -6.971 -0.112 1.00 0.00 N ATOM 284 CA GLU A 18 -7.354 -7.502 -1.111 1.00 0.00 C ATOM 285 C GLU A 18 -7.521 -6.505 -2.260 1.00 0.00 C ATOM 286 O GLU A 18 -8.157 -6.814 -3.267 1.00 0.00 O ATOM 287 CB GLU A 18 -8.706 -7.854 -0.488 1.00 0.00 C ATOM 288 CG GLU A 18 -9.757 -6.795 -0.827 1.00 0.00 C ATOM 289 CD GLU A 18 -11.111 -7.150 -0.212 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.606 -6.326 0.589 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.623 -8.240 -0.554 1.00 0.00 O ATOM 0 H GLU A 18 -5.455 -7.155 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.927 -8.421 -1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.035 -8.828 -0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.602 -7.935 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.430 -5.822 -0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.856 -6.709 -1.909 1.00 0.00 H new ATOM 299 N ALA A 19 -6.940 -5.330 -2.070 1.00 0.00 N ATOM 300 CA ALA A 19 -7.018 -4.286 -3.079 1.00 0.00 C ATOM 301 C ALA A 19 -7.660 -3.039 -2.466 1.00 0.00 C ATOM 302 O ALA A 19 -7.904 -2.056 -3.165 1.00 0.00 O ATOM 303 CB ALA A 19 -7.792 -4.804 -4.293 1.00 0.00 C ATOM 0 H ALA A 19 -6.414 -5.077 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.021 -4.009 -3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.850 -4.021 -5.049 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.279 -5.672 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.799 -5.089 -3.988 1.00 0.00 H new ATOM 309 N GLU A 20 -7.915 -3.120 -1.170 1.00 0.00 N ATOM 310 CA GLU A 20 -8.524 -2.010 -0.455 1.00 0.00 C ATOM 311 C GLU A 20 -7.462 -0.977 -0.075 1.00 0.00 C ATOM 312 O GLU A 20 -7.229 -0.020 -0.811 1.00 0.00 O ATOM 313 CB GLU A 20 -9.279 -2.502 0.781 1.00 0.00 C ATOM 314 CG GLU A 20 -10.490 -3.349 0.384 1.00 0.00 C ATOM 315 CD GLU A 20 -11.744 -2.900 1.136 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.538 -3.794 1.501 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.881 -1.673 1.330 1.00 0.00 O ATOM 0 H GLU A 20 -7.711 -3.937 -0.595 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.248 -1.531 -1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.610 -3.090 1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.607 -1.649 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.658 -3.269 -0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.290 -4.399 0.598 1.00 0.00 H new ATOM 325 N THR A 21 -6.846 -1.205 1.075 1.00 0.00 N ATOM 326 CA THR A 21 -5.815 -0.305 1.564 1.00 0.00 C ATOM 327 C THR A 21 -6.394 1.088 1.810 1.00 0.00 C ATOM 328 O THR A 21 -7.604 1.242 1.967 1.00 0.00 O ATOM 329 CB THR A 21 -4.664 -0.316 0.556 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.978 0.747 -0.341 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.669 -1.565 -0.329 1.00 0.00 C ATOM 0 H THR A 21 -7.041 -2.000 1.683 1.00 0.00 H new ATOM 0 HA THR A 21 -5.427 -0.634 2.528 1.00 0.00 H new ATOM 0 HB THR A 21 -3.715 -0.255 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.753 0.497 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.832 -1.521 -1.025 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.575 -2.454 0.295 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.604 -1.611 -0.888 1.00 0.00 H new ATOM 339 N THR A 22 -5.503 2.068 1.838 1.00 0.00 N ATOM 340 CA THR A 22 -5.911 3.446 2.062 1.00 0.00 C ATOM 341 C THR A 22 -5.703 4.277 0.796 1.00 0.00 C ATOM 342 O THR A 22 -5.763 3.751 -0.315 1.00 0.00 O ATOM 343 CB THR A 22 -5.140 3.975 3.272 1.00 0.00 C ATOM 344 OG1 THR A 22 -3.810 4.140 2.790 1.00 0.00 O ATOM 345 CG2 THR A 22 -5.007 2.933 4.385 1.00 0.00 C ATOM 0 H THR A 22 -4.500 1.936 1.709 1.00 0.00 H new ATOM 0 HA THR A 22 -6.976 3.513 2.283 1.00 0.00 H new ATOM 0 HB THR A 22 -5.642 4.860 3.663 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.241 4.482 3.511 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.451 3.361 5.220 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.999 2.634 4.724 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.476 2.060 4.005 1.00 0.00 H new ATOM 353 N THR A 23 -5.462 5.563 1.005 1.00 0.00 N ATOM 354 CA THR A 23 -5.242 6.474 -0.107 1.00 0.00 C ATOM 355 C THR A 23 -4.211 5.893 -1.077 1.00 0.00 C ATOM 356 O THR A 23 -3.540 4.912 -0.761 1.00 0.00 O ATOM 357 CB THR A 23 -4.839 7.833 0.467 1.00 0.00 C ATOM 358 OG1 THR A 23 -3.587 7.584 1.102 1.00 0.00 O ATOM 359 CG2 THR A 23 -5.754 8.279 1.610 1.00 0.00 C ATOM 0 H THR A 23 -5.414 5.996 1.927 1.00 0.00 H new ATOM 0 HA THR A 23 -6.151 6.610 -0.692 1.00 0.00 H new ATOM 0 HB THR A 23 -4.855 8.582 -0.325 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.251 8.414 1.500 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.425 9.249 1.982 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.778 8.358 1.246 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.711 7.547 2.417 1.00 0.00 H new ATOM 367 N ALA A 24 -4.116 6.525 -2.237 1.00 0.00 N ATOM 368 CA ALA A 24 -3.177 6.084 -3.255 1.00 0.00 C ATOM 369 C ALA A 24 -2.758 7.282 -4.110 1.00 0.00 C ATOM 370 O ALA A 24 -2.853 7.237 -5.335 1.00 0.00 O ATOM 371 CB ALA A 24 -3.811 4.968 -4.086 1.00 0.00 C ATOM 0 H ALA A 24 -4.674 7.339 -2.495 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.277 5.676 -2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.106 4.638 -4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.063 4.129 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.717 5.341 -4.565 1.00 0.00 H new ATOM 377 N SER A 25 -2.305 8.325 -3.430 1.00 0.00 N ATOM 378 CA SER A 25 -1.870 9.532 -4.112 1.00 0.00 C ATOM 379 C SER A 25 -0.823 9.188 -5.170 1.00 0.00 C ATOM 380 O SER A 25 -0.146 10.074 -5.690 1.00 0.00 O ATOM 381 CB SER A 25 -1.309 10.553 -3.120 1.00 0.00 C ATOM 382 OG SER A 25 -0.105 10.097 -2.510 1.00 0.00 O ATOM 0 H SER A 25 -2.230 8.359 -2.413 1.00 0.00 H new ATOM 0 HA SER A 25 -2.736 9.979 -4.601 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.120 11.494 -3.636 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.052 10.756 -2.349 1.00 0.00 H new ATOM 0 HG SER A 25 0.223 10.777 -1.885 1.00 0.00 H new TER 388 SER A 25