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+ -131:sc= 0.162 (180deg=-0.532) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -7.55! (180deg=-9.11!) USER MOD Single : A 4 ASN : amide:sc= -0.0275 X(o=-0.027,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= -3.27! C(o=-3.3!,f=-3.3!) USER MOD Single : A 17 ASN : amide:sc= -13.7! C(o=-14!,f=-17!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.918! USER MOD Single : A 22 THR OG1 : rot 19:sc= 0.158 USER MOD Single : A 23 THR OG1 : rot 121:sc= 0.0326 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.153 5.035 7.950 1.00 0.00 N ATOM 2 CA ALA A 1 8.356 3.821 7.908 1.00 0.00 C ATOM 3 C ALA A 1 7.391 3.892 6.722 1.00 0.00 C ATOM 4 O ALA A 1 7.530 4.753 5.855 1.00 0.00 O ATOM 5 CB ALA A 1 7.627 3.640 9.241 1.00 0.00 C ATOM 0 H1 ALA A 1 10.158 4.787 8.049 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.013 5.572 7.071 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.859 5.616 8.761 1.00 0.00 H new ATOM 0 HA ALA A 1 8.994 2.949 7.765 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.029 2.729 9.208 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.356 3.567 10.048 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.975 4.495 9.418 1.00 0.00 H new ATOM 11 N LYS A 2 6.435 2.975 6.722 1.00 0.00 N ATOM 12 CA LYS A 2 5.448 2.922 5.658 1.00 0.00 C ATOM 13 C LYS A 2 5.262 4.322 5.070 1.00 0.00 C ATOM 14 O LYS A 2 5.243 4.491 3.852 1.00 0.00 O ATOM 15 CB LYS A 2 4.148 2.291 6.162 1.00 0.00 C ATOM 16 CG LYS A 2 3.222 3.349 6.766 1.00 0.00 C ATOM 17 CD LYS A 2 3.737 3.816 8.129 1.00 0.00 C ATOM 18 CE LYS A 2 3.378 5.281 8.379 1.00 0.00 C ATOM 19 NZ LYS A 2 4.461 5.961 9.122 1.00 0.00 N ATOM 0 H LYS A 2 6.323 2.262 7.443 1.00 0.00 H new ATOM 0 HA LYS A 2 5.796 2.279 4.850 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.642 1.787 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.375 1.531 6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.148 4.201 6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.218 2.939 6.874 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.310 3.194 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.819 3.690 8.175 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.208 5.787 7.429 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.448 5.342 8.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.357 6.991 9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.406 5.704 10.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.382 5.667 8.739 1.00 0.00 H new ATOM 33 N VAL A 3 5.132 5.292 5.964 1.00 0.00 N ATOM 34 CA VAL A 3 4.950 6.673 5.549 1.00 0.00 C ATOM 35 C VAL A 3 5.800 6.943 4.306 1.00 0.00 C ATOM 36 O VAL A 3 5.291 6.926 3.186 1.00 0.00 O ATOM 37 CB VAL A 3 5.271 7.614 6.710 1.00 0.00 C ATOM 38 CG1 VAL A 3 6.491 7.124 7.492 1.00 0.00 C ATOM 39 CG2 VAL A 3 5.479 9.047 6.213 1.00 0.00 C ATOM 0 H VAL A 3 5.149 5.149 6.974 1.00 0.00 H new ATOM 0 HA VAL A 3 3.911 6.857 5.278 1.00 0.00 H new ATOM 0 HB VAL A 3 4.417 7.614 7.387 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.698 7.811 8.312 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.291 6.130 7.893 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.355 7.081 6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.706 9.696 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.308 9.070 5.505 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.572 9.397 5.721 1.00 0.00 H new ATOM 49 N ASN A 4 7.079 7.189 4.545 1.00 0.00 N ATOM 50 CA ASN A 4 8.004 7.462 3.458 1.00 0.00 C ATOM 51 C ASN A 4 7.751 6.474 2.318 1.00 0.00 C ATOM 52 O ASN A 4 7.846 6.837 1.146 1.00 0.00 O ATOM 53 CB ASN A 4 9.455 7.296 3.916 1.00 0.00 C ATOM 54 CG ASN A 4 10.225 8.612 3.789 1.00 0.00 C ATOM 55 OD1 ASN A 4 11.203 8.722 3.070 1.00 0.00 O ATOM 56 ND2 ASN A 4 9.728 9.602 4.527 1.00 0.00 N ATOM 0 H ASN A 4 7.497 7.205 5.475 1.00 0.00 H new ATOM 0 HA ASN A 4 7.845 8.489 3.129 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.476 6.957 4.952 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.943 6.526 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.170 10.521 4.512 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.905 9.442 5.108 1.00 0.00 H new ATOM 63 N ILE A 5 7.435 5.246 2.700 1.00 0.00 N ATOM 64 CA ILE A 5 7.167 4.204 1.724 1.00 0.00 C ATOM 65 C ILE A 5 5.906 4.561 0.933 1.00 0.00 C ATOM 66 O ILE A 5 5.719 5.714 0.547 1.00 0.00 O ATOM 67 CB ILE A 5 7.099 2.836 2.405 1.00 0.00 C ATOM 68 CG1 ILE A 5 8.058 2.768 3.595 1.00 0.00 C ATOM 69 CG2 ILE A 5 7.352 1.710 1.401 1.00 0.00 C ATOM 70 CD1 ILE A 5 9.341 3.553 3.312 1.00 0.00 C ATOM 0 H ILE A 5 7.358 4.949 3.673 1.00 0.00 H new ATOM 0 HA ILE A 5 7.985 4.137 1.006 1.00 0.00 H new ATOM 0 HB ILE A 5 6.090 2.699 2.795 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.570 3.170 4.483 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.304 1.728 3.809 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.298 0.748 1.911 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.597 1.747 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.341 1.831 0.960 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.005 3.488 4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.839 3.133 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.094 4.598 3.122 1.00 0.00 H new ATOM 82 N LYS A 6 5.075 3.553 0.721 1.00 0.00 N ATOM 83 CA LYS A 6 3.836 3.747 -0.015 1.00 0.00 C ATOM 84 C LYS A 6 3.880 2.924 -1.304 1.00 0.00 C ATOM 85 O LYS A 6 2.910 2.252 -1.650 1.00 0.00 O ATOM 86 CB LYS A 6 3.577 5.236 -0.245 1.00 0.00 C ATOM 87 CG LYS A 6 3.381 5.970 1.084 1.00 0.00 C ATOM 88 CD LYS A 6 1.926 6.409 1.258 1.00 0.00 C ATOM 89 CE LYS A 6 1.119 5.349 2.010 1.00 0.00 C ATOM 90 NZ LYS A 6 -0.284 5.336 1.540 1.00 0.00 N ATOM 0 H LYS A 6 5.234 2.599 1.045 1.00 0.00 H new ATOM 0 HA LYS A 6 2.987 3.386 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.415 5.675 -0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.692 5.363 -0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.669 5.319 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.035 6.841 1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.890 7.353 1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.477 6.587 0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.568 4.367 1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.148 5.553 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.818 4.611 2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.714 6.268 1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.307 5.120 0.523 1.00 0.00 H new ATOM 104 N PRO A 7 5.047 3.006 -1.998 1.00 0.00 N ATOM 105 CA PRO A 7 5.230 2.277 -3.243 1.00 0.00 C ATOM 106 C PRO A 7 5.452 0.786 -2.977 1.00 0.00 C ATOM 107 O PRO A 7 5.144 -0.052 -3.824 1.00 0.00 O ATOM 108 CB PRO A 7 6.418 2.944 -3.917 1.00 0.00 C ATOM 109 CG PRO A 7 7.143 3.710 -2.823 1.00 0.00 C ATOM 110 CD PRO A 7 6.218 3.790 -1.620 1.00 0.00 C ATOM 0 HA PRO A 7 4.351 2.314 -3.887 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.073 2.203 -4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.090 3.614 -4.712 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.073 3.207 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.408 4.709 -3.168 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.694 3.385 -0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.948 4.822 -1.397 1.00 0.00 H new ATOM 118 N LEU A 8 5.986 0.500 -1.798 1.00 0.00 N ATOM 119 CA LEU A 8 6.252 -0.874 -1.410 1.00 0.00 C ATOM 120 C LEU A 8 5.242 -1.304 -0.345 1.00 0.00 C ATOM 121 O LEU A 8 4.989 -2.496 -0.168 1.00 0.00 O ATOM 122 CB LEU A 8 7.711 -1.035 -0.976 1.00 0.00 C ATOM 123 CG LEU A 8 8.703 -1.406 -2.081 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.007 -0.621 -1.932 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.943 -2.916 -2.119 1.00 0.00 C ATOM 0 H LEU A 8 6.241 1.197 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 8 6.121 -1.542 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.039 -0.101 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.757 -1.801 -0.202 1.00 0.00 H new ATOM 0 HG LEU A 8 8.267 -1.126 -3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.695 -0.903 -2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.798 0.447 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.459 -0.847 -0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.652 -3.152 -2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.348 -3.244 -1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.001 -3.430 -2.309 1.00 0.00 H new ATOM 137 N GLU A 9 4.692 -0.311 0.338 1.00 0.00 N ATOM 138 CA GLU A 9 3.715 -0.572 1.381 1.00 0.00 C ATOM 139 C GLU A 9 2.320 -0.741 0.774 1.00 0.00 C ATOM 140 O GLU A 9 1.382 -1.131 1.465 1.00 0.00 O ATOM 141 CB GLU A 9 3.724 0.541 2.431 1.00 0.00 C ATOM 142 CG GLU A 9 2.429 1.353 2.380 1.00 0.00 C ATOM 143 CD GLU A 9 2.471 2.514 3.377 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.214 3.479 3.093 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.758 2.411 4.398 1.00 0.00 O ATOM 0 H GLU A 9 4.904 0.676 0.189 1.00 0.00 H new ATOM 0 HA GLU A 9 3.987 -1.502 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.847 0.108 3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.577 1.199 2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.277 1.739 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.581 0.706 2.605 1.00 0.00 H new ATOM 153 N ASP A 10 2.230 -0.438 -0.513 1.00 0.00 N ATOM 154 CA ASP A 10 0.968 -0.552 -1.221 1.00 0.00 C ATOM 155 C ASP A 10 0.933 -1.877 -1.986 1.00 0.00 C ATOM 156 O ASP A 10 -0.132 -2.335 -2.395 1.00 0.00 O ATOM 157 CB ASP A 10 0.800 0.583 -2.233 1.00 0.00 C ATOM 158 CG ASP A 10 0.337 1.915 -1.641 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.126 1.889 -0.481 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.453 2.929 -2.363 1.00 0.00 O ATOM 0 H ASP A 10 3.011 -0.114 -1.083 1.00 0.00 H new ATOM 0 HA ASP A 10 0.164 -0.503 -0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.751 0.740 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.082 0.270 -2.991 1.00 0.00 H new ATOM 166 N LYS A 11 2.114 -2.454 -2.157 1.00 0.00 N ATOM 167 CA LYS A 11 2.233 -3.717 -2.865 1.00 0.00 C ATOM 168 C LYS A 11 2.199 -4.867 -1.858 1.00 0.00 C ATOM 169 O LYS A 11 1.827 -5.989 -2.202 1.00 0.00 O ATOM 170 CB LYS A 11 3.478 -3.717 -3.757 1.00 0.00 C ATOM 171 CG LYS A 11 3.925 -2.289 -4.072 1.00 0.00 C ATOM 172 CD LYS A 11 3.902 -2.026 -5.579 1.00 0.00 C ATOM 173 CE LYS A 11 3.145 -0.736 -5.901 1.00 0.00 C ATOM 174 NZ LYS A 11 3.364 -0.343 -7.311 1.00 0.00 N ATOM 0 H LYS A 11 2.996 -2.070 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 11 1.387 -3.857 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.286 -4.254 -3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.265 -4.249 -4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.271 -1.579 -3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.931 -2.126 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.923 -1.956 -5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.431 -2.865 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.080 -0.878 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.479 0.063 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.843 0.534 -7.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.379 -0.188 -7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.024 -1.099 -7.939 1.00 0.00 H new ATOM 188 N ILE A 12 2.592 -4.551 -0.633 1.00 0.00 N ATOM 189 CA ILE A 12 2.611 -5.544 0.427 1.00 0.00 C ATOM 190 C ILE A 12 1.281 -5.503 1.183 1.00 0.00 C ATOM 191 O ILE A 12 0.929 -6.456 1.878 1.00 0.00 O ATOM 192 CB ILE A 12 3.835 -5.346 1.324 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.841 -3.946 1.940 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.127 -5.644 0.563 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.878 -3.863 3.126 1.00 0.00 C ATOM 0 H ILE A 12 2.900 -3.620 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 12 2.709 -6.546 0.009 1.00 0.00 H new ATOM 0 HB ILE A 12 3.776 -6.059 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.849 -3.694 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.558 -3.212 1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.981 -5.495 1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.114 -6.676 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.209 -4.973 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.902 -2.857 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.867 -4.092 2.790 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.178 -4.581 3.889 1.00 0.00 H new ATOM 207 N LEU A 13 0.579 -4.393 1.019 1.00 0.00 N ATOM 208 CA LEU A 13 -0.706 -4.215 1.677 1.00 0.00 C ATOM 209 C LEU A 13 -1.818 -4.723 0.758 1.00 0.00 C ATOM 210 O LEU A 13 -2.599 -5.592 1.144 1.00 0.00 O ATOM 211 CB LEU A 13 -0.886 -2.761 2.116 1.00 0.00 C ATOM 212 CG LEU A 13 -0.061 -2.319 3.327 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.346 -0.857 3.679 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.292 -3.252 4.518 1.00 0.00 C ATOM 0 H LEU A 13 0.874 -3.607 0.440 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.752 -4.807 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.635 -2.115 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.940 -2.598 2.340 1.00 0.00 H new ATOM 0 HG LEU A 13 0.995 -2.387 3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.252 -0.567 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.090 -0.222 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.404 -0.739 3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.306 -2.916 5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.347 -3.239 4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.001 -4.267 4.248 1.00 0.00 H new ATOM 226 N VAL A 14 -1.856 -4.160 -0.440 1.00 0.00 N ATOM 227 CA VAL A 14 -2.861 -4.545 -1.417 1.00 0.00 C ATOM 228 C VAL A 14 -3.094 -6.055 -1.334 1.00 0.00 C ATOM 229 O VAL A 14 -4.166 -6.541 -1.691 1.00 0.00 O ATOM 230 CB VAL A 14 -2.439 -4.080 -2.813 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.934 -5.049 -3.887 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.931 -2.658 -3.088 1.00 0.00 C ATOM 0 H VAL A 14 -1.207 -3.440 -0.757 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.811 -4.057 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.350 -4.071 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.620 -4.695 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.513 -6.038 -3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.022 -5.106 -3.852 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.618 -2.351 -4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.019 -2.631 -3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.507 -1.977 -2.350 1.00 0.00 H new ATOM 242 N GLN A 15 -2.071 -6.754 -0.864 1.00 0.00 N ATOM 243 CA GLN A 15 -2.150 -8.199 -0.731 1.00 0.00 C ATOM 244 C GLN A 15 -3.013 -8.574 0.476 1.00 0.00 C ATOM 245 O GLN A 15 -4.008 -9.283 0.337 1.00 0.00 O ATOM 246 CB GLN A 15 -0.755 -8.817 -0.622 1.00 0.00 C ATOM 247 CG GLN A 15 0.328 -7.786 -0.945 1.00 0.00 C ATOM 248 CD GLN A 15 1.643 -8.473 -1.318 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.443 -8.841 -0.475 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.823 -8.623 -2.629 1.00 0.00 N ATOM 0 H GLN A 15 -1.183 -6.347 -0.571 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.620 -8.602 -1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.603 -9.206 0.385 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.673 -9.662 -1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.002 -7.152 -1.768 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.484 -7.135 -0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.113 -8.292 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.671 -9.069 -2.980 1.00 0.00 H new ATOM 259 N ALA A 16 -2.599 -8.080 1.635 1.00 0.00 N ATOM 260 CA ALA A 16 -3.322 -8.354 2.865 1.00 0.00 C ATOM 261 C ALA A 16 -4.569 -7.473 2.926 1.00 0.00 C ATOM 262 O ALA A 16 -5.416 -7.646 3.803 1.00 0.00 O ATOM 263 CB ALA A 16 -2.393 -8.134 4.061 1.00 0.00 C ATOM 0 H ALA A 16 -1.773 -7.492 1.747 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.652 -9.393 2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.339 4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.537 -8.805 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.045 -7.101 4.066 1.00 0.00 H new ATOM 269 N ASN A 17 -4.647 -6.546 1.982 1.00 0.00 N ATOM 270 CA ASN A 17 -5.780 -5.637 1.918 1.00 0.00 C ATOM 271 C ASN A 17 -6.798 -6.169 0.907 1.00 0.00 C ATOM 272 O ASN A 17 -8.000 -5.962 1.066 1.00 0.00 O ATOM 273 CB ASN A 17 -5.342 -4.244 1.460 1.00 0.00 C ATOM 274 CG ASN A 17 -4.457 -3.574 2.512 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.738 -2.489 2.998 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.376 -4.275 2.838 1.00 0.00 N ATOM 0 H ASN A 17 -3.945 -6.405 1.256 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.216 -5.569 2.915 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.799 -4.321 0.518 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.220 -3.626 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.723 -3.912 3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.199 -5.176 2.394 1.00 0.00 H new ATOM 283 N GLU A 18 -6.279 -6.842 -0.109 1.00 0.00 N ATOM 284 CA GLU A 18 -7.129 -7.404 -1.145 1.00 0.00 C ATOM 285 C GLU A 18 -7.241 -6.437 -2.323 1.00 0.00 C ATOM 286 O GLU A 18 -7.780 -6.790 -3.371 1.00 0.00 O ATOM 287 CB GLU A 18 -8.511 -7.755 -0.590 1.00 0.00 C ATOM 288 CG GLU A 18 -9.551 -6.715 -1.011 1.00 0.00 C ATOM 289 CD GLU A 18 -10.935 -7.070 -0.463 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.218 -8.284 -0.381 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.678 -6.119 -0.137 1.00 0.00 O ATOM 0 H GLU A 18 -5.281 -7.011 -0.237 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.672 -8.327 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.811 -8.740 -0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.467 -7.811 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.254 -5.731 -0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.591 -6.655 -2.099 1.00 0.00 H new ATOM 299 N ALA A 19 -6.722 -5.235 -2.113 1.00 0.00 N ATOM 300 CA ALA A 19 -6.757 -4.214 -3.145 1.00 0.00 C ATOM 301 C ALA A 19 -7.259 -2.901 -2.541 1.00 0.00 C ATOM 302 O ALA A 19 -7.361 -1.891 -3.236 1.00 0.00 O ATOM 303 CB ALA A 19 -7.630 -4.692 -4.308 1.00 0.00 C ATOM 0 H ALA A 19 -6.275 -4.946 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.757 -4.034 -3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.656 -3.925 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.214 -5.611 -4.721 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.642 -4.880 -3.950 1.00 0.00 H new ATOM 309 N GLU A 20 -7.558 -2.958 -1.251 1.00 0.00 N ATOM 310 CA GLU A 20 -8.046 -1.784 -0.545 1.00 0.00 C ATOM 311 C GLU A 20 -6.881 -0.864 -0.176 1.00 0.00 C ATOM 312 O GLU A 20 -6.516 0.020 -0.950 1.00 0.00 O ATOM 313 CB GLU A 20 -8.844 -2.185 0.698 1.00 0.00 C ATOM 314 CG GLU A 20 -10.097 -2.974 0.316 1.00 0.00 C ATOM 315 CD GLU A 20 -11.277 -2.595 1.213 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.749 -1.446 1.075 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.682 -3.464 2.015 1.00 0.00 O ATOM 0 H GLU A 20 -7.472 -3.797 -0.677 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.718 -1.238 -1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.218 -2.787 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.128 -1.292 1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.350 -2.779 -0.726 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.899 -4.042 0.402 1.00 0.00 H new ATOM 325 N THR A 21 -6.333 -1.101 1.007 1.00 0.00 N ATOM 326 CA THR A 21 -5.217 -0.303 1.486 1.00 0.00 C ATOM 327 C THR A 21 -5.445 1.177 1.172 1.00 0.00 C ATOM 328 O THR A 21 -6.044 1.900 1.966 1.00 0.00 O ATOM 329 CB THR A 21 -3.935 -0.864 0.871 1.00 0.00 C ATOM 330 OG1 THR A 21 -3.165 0.293 0.555 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.180 -1.531 -0.486 1.00 0.00 C ATOM 0 H THR A 21 -6.641 -1.833 1.647 1.00 0.00 H new ATOM 0 HA THR A 21 -5.126 -0.362 2.571 1.00 0.00 H new ATOM 0 HB THR A 21 -3.490 -1.586 1.556 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.314 0.020 0.152 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.238 -1.912 -0.879 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.883 -2.355 -0.365 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.594 -0.801 -1.181 1.00 0.00 H new ATOM 339 N THR A 22 -4.955 1.584 0.009 1.00 0.00 N ATOM 340 CA THR A 22 -5.098 2.965 -0.420 1.00 0.00 C ATOM 341 C THR A 22 -5.386 3.029 -1.921 1.00 0.00 C ATOM 342 O THR A 22 -6.399 3.587 -2.339 1.00 0.00 O ATOM 343 CB THR A 22 -3.832 3.721 -0.012 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.072 4.095 1.342 1.00 0.00 O ATOM 345 CG2 THR A 22 -3.682 5.054 -0.747 1.00 0.00 C ATOM 0 H THR A 22 -4.459 0.982 -0.648 1.00 0.00 H new ATOM 0 HA THR A 22 -5.949 3.443 0.064 1.00 0.00 H new ATOM 0 HB THR A 22 -2.959 3.099 -0.209 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.788 3.538 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.768 5.549 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.633 4.874 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.538 5.691 -0.525 1.00 0.00 H new ATOM 353 N THR A 23 -4.477 2.450 -2.691 1.00 0.00 N ATOM 354 CA THR A 23 -4.621 2.434 -4.137 1.00 0.00 C ATOM 355 C THR A 23 -5.521 1.275 -4.570 1.00 0.00 C ATOM 356 O THR A 23 -6.139 0.618 -3.735 1.00 0.00 O ATOM 357 CB THR A 23 -3.220 2.378 -4.751 1.00 0.00 C ATOM 358 OG1 THR A 23 -2.826 1.019 -4.595 1.00 0.00 O ATOM 359 CG2 THR A 23 -2.191 3.162 -3.934 1.00 0.00 C ATOM 0 H THR A 23 -3.638 1.988 -2.341 1.00 0.00 H new ATOM 0 HA THR A 23 -5.113 3.338 -4.496 1.00 0.00 H new ATOM 0 HB THR A 23 -3.253 2.772 -5.767 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.643 0.628 -5.475 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.215 3.090 -4.413 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.491 4.208 -3.878 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.133 2.747 -2.928 1.00 0.00 H new ATOM 367 N ALA A 24 -5.564 1.059 -5.877 1.00 0.00 N ATOM 368 CA ALA A 24 -6.377 -0.011 -6.432 1.00 0.00 C ATOM 369 C ALA A 24 -5.463 -1.108 -6.980 1.00 0.00 C ATOM 370 O ALA A 24 -5.437 -2.220 -6.455 1.00 0.00 O ATOM 371 CB ALA A 24 -7.309 0.561 -7.502 1.00 0.00 C ATOM 0 H ALA A 24 -5.050 1.606 -6.567 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.002 -0.459 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.919 -0.240 -7.919 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.957 1.315 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.716 1.016 -8.295 1.00 0.00 H new ATOM 377 N SER A 25 -4.736 -0.759 -8.031 1.00 0.00 N ATOM 378 CA SER A 25 -3.823 -1.701 -8.658 1.00 0.00 C ATOM 379 C SER A 25 -2.382 -1.369 -8.269 1.00 0.00 C ATOM 380 O SER A 25 -2.145 -0.530 -7.401 1.00 0.00 O ATOM 381 CB SER A 25 -3.979 -1.690 -10.180 1.00 0.00 C ATOM 382 OG SER A 25 -5.044 -2.533 -10.613 1.00 0.00 O ATOM 0 H SER A 25 -4.760 0.164 -8.465 1.00 0.00 H new ATOM 0 HA SER A 25 -4.067 -2.702 -8.303 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.163 -0.670 -10.518 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.047 -2.016 -10.642 1.00 0.00 H new ATOM 0 HG SER A 25 -5.113 -2.498 -11.590 1.00 0.00 H new TER 388 SER A 25