USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 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+ -173:sc= -8.03! (180deg=-8.35!) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.0143 (180deg=-0.324) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= 0.949 (180deg=0.0131!) USER MOD Single : A 15 GLN : amide:sc= -4.66! C(o=-4.7!,f=-4.8!) USER MOD Single : A 17 ASN : amide:sc= -10.3! C(o=-10!,f=-11!) USER MOD Single : A 21 THR OG1 : rot -74:sc= 0.771 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.561 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.128 6.259 1.491 1.00 0.00 N ATOM 2 CA ALA A 1 9.004 4.826 1.689 1.00 0.00 C ATOM 3 C ALA A 1 8.519 4.552 3.115 1.00 0.00 C ATOM 4 O ALA A 1 8.941 5.221 4.056 1.00 0.00 O ATOM 5 CB ALA A 1 10.344 4.150 1.389 1.00 0.00 C ATOM 0 H1 ALA A 1 9.342 6.454 0.492 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.235 6.724 1.751 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.896 6.627 2.088 1.00 0.00 H new ATOM 0 HA ALA A 1 8.267 4.407 1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.250 3.074 1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.629 4.350 0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.108 4.544 2.059 1.00 0.00 H new ATOM 11 N LYS A 2 7.639 3.569 3.227 1.00 0.00 N ATOM 12 CA LYS A 2 7.092 3.200 4.523 1.00 0.00 C ATOM 13 C LYS A 2 6.185 4.323 5.028 1.00 0.00 C ATOM 14 O LYS A 2 5.113 4.063 5.573 1.00 0.00 O ATOM 15 CB LYS A 2 8.215 2.833 5.493 1.00 0.00 C ATOM 16 CG LYS A 2 7.753 2.974 6.945 1.00 0.00 C ATOM 17 CD LYS A 2 8.690 3.891 7.732 1.00 0.00 C ATOM 18 CE LYS A 2 8.956 5.190 6.968 1.00 0.00 C ATOM 19 NZ LYS A 2 8.563 6.361 7.784 1.00 0.00 N ATOM 0 H LYS A 2 7.291 3.017 2.443 1.00 0.00 H new ATOM 0 HA LYS A 2 6.474 2.307 4.435 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.539 1.809 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.077 3.477 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.740 3.375 6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.719 1.992 7.416 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.250 4.120 8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.632 3.377 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.013 5.257 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.399 5.189 6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.946 7.227 7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.526 6.424 7.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.941 6.256 8.747 1.00 0.00 H new ATOM 33 N VAL A 3 6.647 5.548 4.829 1.00 0.00 N ATOM 34 CA VAL A 3 5.891 6.713 5.256 1.00 0.00 C ATOM 35 C VAL A 3 4.583 6.786 4.465 1.00 0.00 C ATOM 36 O VAL A 3 3.722 5.920 4.601 1.00 0.00 O ATOM 37 CB VAL A 3 6.747 7.974 5.117 1.00 0.00 C ATOM 38 CG1 VAL A 3 7.343 8.077 3.712 1.00 0.00 C ATOM 39 CG2 VAL A 3 5.939 9.225 5.464 1.00 0.00 C ATOM 0 H VAL A 3 7.537 5.760 4.377 1.00 0.00 H new ATOM 0 HA VAL A 3 5.628 6.631 6.311 1.00 0.00 H new ATOM 0 HB VAL A 3 7.571 7.901 5.826 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.947 8.981 3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 3 7.969 7.206 3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.539 8.117 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.570 10.107 5.357 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.086 9.306 4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.584 9.155 6.492 1.00 0.00 H new ATOM 49 N ASN A 4 4.477 7.830 3.656 1.00 0.00 N ATOM 50 CA ASN A 4 3.290 8.027 2.842 1.00 0.00 C ATOM 51 C ASN A 4 3.517 7.416 1.459 1.00 0.00 C ATOM 52 O ASN A 4 2.562 7.083 0.758 1.00 0.00 O ATOM 53 CB ASN A 4 2.991 9.517 2.656 1.00 0.00 C ATOM 54 CG ASN A 4 1.727 9.921 3.416 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.620 9.873 2.904 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.951 10.323 4.664 1.00 0.00 N ATOM 0 H ASN A 4 5.193 8.548 3.547 1.00 0.00 H new ATOM 0 HA ASN A 4 2.451 7.550 3.349 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.836 10.108 3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.868 9.737 1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.171 10.615 5.253 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.902 10.339 5.032 1.00 0.00 H new ATOM 63 N ILE A 5 4.787 7.284 1.105 1.00 0.00 N ATOM 64 CA ILE A 5 5.153 6.717 -0.181 1.00 0.00 C ATOM 65 C ILE A 5 4.411 5.393 -0.379 1.00 0.00 C ATOM 66 O ILE A 5 3.577 5.272 -1.273 1.00 0.00 O ATOM 67 CB ILE A 5 6.674 6.597 -0.303 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.364 7.878 0.167 1.00 0.00 C ATOM 69 CG2 ILE A 5 7.080 6.215 -1.727 1.00 0.00 C ATOM 70 CD1 ILE A 5 6.519 9.110 -0.165 1.00 0.00 C ATOM 0 H ILE A 5 5.577 7.561 1.688 1.00 0.00 H new ATOM 0 HA ILE A 5 4.845 7.379 -0.991 1.00 0.00 H new ATOM 0 HB ILE A 5 7.008 5.793 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.535 7.829 1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.341 7.964 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.165 6.136 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.632 5.257 -1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.733 6.980 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.033 10.007 0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.370 9.169 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.552 9.032 0.331 1.00 0.00 H new ATOM 82 N LYS A 6 4.746 4.434 0.472 1.00 0.00 N ATOM 83 CA LYS A 6 4.123 3.123 0.402 1.00 0.00 C ATOM 84 C LYS A 6 4.466 2.470 -0.939 1.00 0.00 C ATOM 85 O LYS A 6 3.575 2.045 -1.673 1.00 0.00 O ATOM 86 CB LYS A 6 2.620 3.229 0.668 1.00 0.00 C ATOM 87 CG LYS A 6 2.342 4.092 1.899 1.00 0.00 C ATOM 88 CD LYS A 6 0.875 3.985 2.322 1.00 0.00 C ATOM 89 CE LYS A 6 0.461 2.523 2.499 1.00 0.00 C ATOM 90 NZ LYS A 6 -0.879 2.436 3.122 1.00 0.00 N ATOM 0 H LYS A 6 5.440 4.538 1.212 1.00 0.00 H new ATOM 0 HA LYS A 6 4.516 2.473 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.122 3.658 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.202 2.233 0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.985 3.778 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.587 5.132 1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.722 4.526 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.241 4.458 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.452 2.022 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.192 2.004 3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.145 1.437 3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.859 2.897 4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.576 2.913 2.515 1.00 0.00 H new ATOM 104 N PRO A 7 5.795 2.411 -1.227 1.00 0.00 N ATOM 105 CA PRO A 7 6.266 1.818 -2.467 1.00 0.00 C ATOM 106 C PRO A 7 6.174 0.291 -2.414 1.00 0.00 C ATOM 107 O PRO A 7 5.820 -0.347 -3.404 1.00 0.00 O ATOM 108 CB PRO A 7 7.690 2.321 -2.627 1.00 0.00 C ATOM 109 CG PRO A 7 8.122 2.798 -1.249 1.00 0.00 C ATOM 110 CD PRO A 7 6.878 2.905 -0.382 1.00 0.00 C ATOM 0 HA PRO A 7 5.658 2.102 -3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.345 1.529 -2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.738 3.132 -3.354 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.835 2.100 -0.810 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.623 3.764 -1.319 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.975 2.310 0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.700 3.934 -0.070 1.00 0.00 H new ATOM 118 N LEU A 8 6.499 -0.249 -1.249 1.00 0.00 N ATOM 119 CA LEU A 8 6.456 -1.688 -1.055 1.00 0.00 C ATOM 120 C LEU A 8 5.318 -2.036 -0.094 1.00 0.00 C ATOM 121 O LEU A 8 4.652 -3.057 -0.259 1.00 0.00 O ATOM 122 CB LEU A 8 7.823 -2.208 -0.604 1.00 0.00 C ATOM 123 CG LEU A 8 8.878 -2.365 -1.700 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.196 -1.704 -1.292 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.065 -3.836 -2.075 1.00 0.00 C ATOM 0 H LEU A 8 6.793 0.284 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 8 6.243 -2.193 -1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.215 -1.530 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.680 -3.176 -0.124 1.00 0.00 H new ATOM 0 HG LEU A 8 8.523 -1.849 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.929 -1.830 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.031 -0.641 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.569 -2.169 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.821 -3.919 -2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.387 -4.397 -1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.121 -4.242 -2.439 1.00 0.00 H new ATOM 137 N GLU A 9 5.129 -1.167 0.889 1.00 0.00 N ATOM 138 CA GLU A 9 4.083 -1.370 1.876 1.00 0.00 C ATOM 139 C GLU A 9 2.705 -1.269 1.218 1.00 0.00 C ATOM 140 O GLU A 9 1.693 -1.585 1.839 1.00 0.00 O ATOM 141 CB GLU A 9 4.215 -0.372 3.028 1.00 0.00 C ATOM 142 CG GLU A 9 3.176 0.745 2.907 1.00 0.00 C ATOM 143 CD GLU A 9 3.369 1.795 4.002 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.359 2.551 3.896 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.523 1.817 4.923 1.00 0.00 O ATOM 0 H GLU A 9 5.683 -0.321 1.022 1.00 0.00 H new ATOM 0 HA GLU A 9 4.193 -2.371 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.089 -0.890 3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.217 0.057 3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.257 1.217 1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.173 0.323 2.976 1.00 0.00 H new ATOM 153 N ASP A 10 2.713 -0.827 -0.031 1.00 0.00 N ATOM 154 CA ASP A 10 1.477 -0.680 -0.780 1.00 0.00 C ATOM 155 C ASP A 10 1.336 -1.849 -1.758 1.00 0.00 C ATOM 156 O ASP A 10 0.278 -2.038 -2.357 1.00 0.00 O ATOM 157 CB ASP A 10 1.474 0.617 -1.591 1.00 0.00 C ATOM 158 CG ASP A 10 0.145 0.953 -2.269 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.874 0.366 -1.844 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.178 1.788 -3.200 1.00 0.00 O ATOM 0 H ASP A 10 3.556 -0.566 -0.543 1.00 0.00 H new ATOM 0 HA ASP A 10 0.652 -0.661 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.746 1.441 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.248 0.551 -2.356 1.00 0.00 H new ATOM 166 N LYS A 11 2.419 -2.601 -1.891 1.00 0.00 N ATOM 167 CA LYS A 11 2.430 -3.745 -2.786 1.00 0.00 C ATOM 168 C LYS A 11 2.291 -5.030 -1.967 1.00 0.00 C ATOM 169 O LYS A 11 1.817 -6.046 -2.475 1.00 0.00 O ATOM 170 CB LYS A 11 3.673 -3.717 -3.677 1.00 0.00 C ATOM 171 CG LYS A 11 4.184 -2.286 -3.860 1.00 0.00 C ATOM 172 CD LYS A 11 3.476 -1.596 -5.027 1.00 0.00 C ATOM 173 CE LYS A 11 3.814 -0.104 -5.068 1.00 0.00 C ATOM 174 NZ LYS A 11 5.115 0.114 -5.738 1.00 0.00 N ATOM 0 H LYS A 11 3.295 -2.440 -1.394 1.00 0.00 H new ATOM 0 HA LYS A 11 1.578 -3.705 -3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.456 -4.333 -3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.438 -4.150 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.021 -1.718 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.259 -2.300 -4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.772 -2.065 -5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.398 -1.726 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.030 0.438 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.849 0.295 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.138 1.069 -6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.883 0.018 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.240 -0.591 -6.492 1.00 0.00 H new ATOM 188 N ILE A 12 2.710 -4.943 -0.714 1.00 0.00 N ATOM 189 CA ILE A 12 2.637 -6.085 0.181 1.00 0.00 C ATOM 190 C ILE A 12 1.334 -6.021 0.978 1.00 0.00 C ATOM 191 O ILE A 12 0.914 -7.015 1.571 1.00 0.00 O ATOM 192 CB ILE A 12 3.890 -6.162 1.056 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.030 -4.909 1.925 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.138 -6.411 0.206 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.066 -4.956 3.111 1.00 0.00 C ATOM 0 H ILE A 12 3.102 -4.099 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 12 2.617 -7.014 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -7.012 1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.055 -4.826 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.831 -4.021 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.014 -6.461 0.852 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.030 -7.353 -0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.260 -5.597 -0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.185 -4.055 3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.041 -5.015 2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.284 -5.832 3.722 1.00 0.00 H new ATOM 207 N LEU A 13 0.728 -4.843 0.968 1.00 0.00 N ATOM 208 CA LEU A 13 -0.520 -4.637 1.684 1.00 0.00 C ATOM 209 C LEU A 13 -1.694 -4.900 0.739 1.00 0.00 C ATOM 210 O LEU A 13 -2.547 -5.740 1.021 1.00 0.00 O ATOM 211 CB LEU A 13 -0.547 -3.248 2.324 1.00 0.00 C ATOM 212 CG LEU A 13 0.364 -3.053 3.540 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.180 -1.659 4.144 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.146 -4.160 4.572 1.00 0.00 C ATOM 0 H LEU A 13 1.078 -4.021 0.475 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.608 -5.345 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.271 -2.515 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.572 -3.027 2.623 1.00 0.00 H new ATOM 0 HG LEU A 13 1.399 -3.125 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.838 -1.546 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.427 -0.904 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.856 -1.533 4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.805 -3.997 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.891 -4.146 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.368 -5.127 4.121 1.00 0.00 H new ATOM 226 N VAL A 14 -1.699 -4.166 -0.364 1.00 0.00 N ATOM 227 CA VAL A 14 -2.755 -4.310 -1.353 1.00 0.00 C ATOM 228 C VAL A 14 -3.112 -5.790 -1.501 1.00 0.00 C ATOM 229 O VAL A 14 -4.222 -6.127 -1.911 1.00 0.00 O ATOM 230 CB VAL A 14 -2.326 -3.665 -2.672 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.986 -4.365 -3.864 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.636 -2.167 -2.676 1.00 0.00 C ATOM 0 H VAL A 14 -0.990 -3.470 -0.595 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.656 -3.789 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.247 -3.784 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.665 -3.888 -4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.694 -5.415 -3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.070 -4.291 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.321 -1.733 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.708 -2.017 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.100 -1.682 -1.860 1.00 0.00 H new ATOM 242 N GLN A 15 -2.151 -6.636 -1.156 1.00 0.00 N ATOM 243 CA GLN A 15 -2.351 -8.071 -1.244 1.00 0.00 C ATOM 244 C GLN A 15 -3.217 -8.560 -0.082 1.00 0.00 C ATOM 245 O GLN A 15 -4.265 -9.166 -0.295 1.00 0.00 O ATOM 246 CB GLN A 15 -1.012 -8.811 -1.278 1.00 0.00 C ATOM 247 CG GLN A 15 0.152 -7.829 -1.425 1.00 0.00 C ATOM 248 CD GLN A 15 1.420 -8.546 -1.896 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.169 -9.114 -1.116 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.617 -8.491 -3.209 1.00 0.00 N ATOM 0 H GLN A 15 -1.232 -6.354 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.873 -8.287 -2.176 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.890 -9.392 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.004 -9.518 -2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.114 -7.048 -2.137 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.341 -7.338 -0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.951 -7.999 -3.804 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.434 -8.941 -3.621 1.00 0.00 H new ATOM 259 N ALA A 16 -2.746 -8.277 1.124 1.00 0.00 N ATOM 260 CA ALA A 16 -3.464 -8.680 2.323 1.00 0.00 C ATOM 261 C ALA A 16 -4.636 -7.726 2.553 1.00 0.00 C ATOM 262 O ALA A 16 -5.480 -7.971 3.414 1.00 0.00 O ATOM 263 CB ALA A 16 -2.498 -8.716 3.509 1.00 0.00 C ATOM 0 H ALA A 16 -1.876 -7.773 1.297 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.874 -9.683 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.036 -9.018 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.700 -9.430 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.069 -7.725 3.659 1.00 0.00 H new ATOM 269 N ASN A 17 -4.653 -6.657 1.769 1.00 0.00 N ATOM 270 CA ASN A 17 -5.708 -5.666 1.878 1.00 0.00 C ATOM 271 C ASN A 17 -6.813 -5.991 0.870 1.00 0.00 C ATOM 272 O ASN A 17 -7.986 -5.717 1.121 1.00 0.00 O ATOM 273 CB ASN A 17 -5.182 -4.264 1.565 1.00 0.00 C ATOM 274 CG ASN A 17 -4.218 -3.784 2.652 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.384 -2.731 3.245 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.205 -4.614 2.881 1.00 0.00 N ATOM 0 H ASN A 17 -3.952 -6.457 1.056 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.088 -5.689 2.899 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.674 -4.269 0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.017 -3.569 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.508 -4.385 3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.125 -5.480 2.348 1.00 0.00 H new ATOM 283 N GLU A 18 -6.400 -6.570 -0.248 1.00 0.00 N ATOM 284 CA GLU A 18 -7.340 -6.935 -1.294 1.00 0.00 C ATOM 285 C GLU A 18 -7.440 -5.816 -2.331 1.00 0.00 C ATOM 286 O GLU A 18 -8.089 -5.978 -3.364 1.00 0.00 O ATOM 287 CB GLU A 18 -8.714 -7.263 -0.705 1.00 0.00 C ATOM 288 CG GLU A 18 -9.695 -6.111 -0.928 1.00 0.00 C ATOM 289 CD GLU A 18 -11.072 -6.442 -0.349 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.306 -6.053 0.816 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.858 -7.078 -1.085 1.00 0.00 O ATOM 0 H GLU A 18 -5.426 -6.795 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.971 -7.832 -1.792 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.103 -8.171 -1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.618 -7.462 0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.309 -5.205 -0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.785 -5.907 -1.995 1.00 0.00 H new ATOM 299 N ALA A 19 -6.789 -4.705 -2.022 1.00 0.00 N ATOM 300 CA ALA A 19 -6.797 -3.559 -2.914 1.00 0.00 C ATOM 301 C ALA A 19 -7.346 -2.341 -2.170 1.00 0.00 C ATOM 302 O ALA A 19 -7.520 -1.274 -2.758 1.00 0.00 O ATOM 303 CB ALA A 19 -7.611 -3.892 -4.167 1.00 0.00 C ATOM 0 H ALA A 19 -6.252 -4.574 -1.165 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.784 -3.319 -3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.617 -3.032 -4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.162 -4.745 -4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.634 -4.137 -3.882 1.00 0.00 H new ATOM 309 N GLU A 20 -7.605 -2.539 -0.885 1.00 0.00 N ATOM 310 CA GLU A 20 -8.132 -1.471 -0.054 1.00 0.00 C ATOM 311 C GLU A 20 -7.000 -0.550 0.407 1.00 0.00 C ATOM 312 O GLU A 20 -6.718 0.462 -0.233 1.00 0.00 O ATOM 313 CB GLU A 20 -8.900 -2.035 1.143 1.00 0.00 C ATOM 314 CG GLU A 20 -10.167 -2.763 0.686 1.00 0.00 C ATOM 315 CD GLU A 20 -11.376 -2.337 1.524 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.492 -1.119 1.773 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.155 -3.241 1.895 1.00 0.00 O ATOM 0 H GLU A 20 -7.459 -3.424 -0.400 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.832 -0.886 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.262 -2.722 1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.166 -1.226 1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.355 -2.548 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.023 -3.840 0.770 1.00 0.00 H new ATOM 325 N THR A 21 -6.381 -0.935 1.514 1.00 0.00 N ATOM 326 CA THR A 21 -5.286 -0.156 2.068 1.00 0.00 C ATOM 327 C THR A 21 -5.769 1.242 2.460 1.00 0.00 C ATOM 328 O THR A 21 -6.896 1.625 2.146 1.00 0.00 O ATOM 329 CB THR A 21 -4.151 -0.140 1.041 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.443 0.985 0.218 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.212 -1.330 0.082 1.00 0.00 C ATOM 0 H THR A 21 -6.617 -1.775 2.042 1.00 0.00 H new ATOM 0 HA THR A 21 -4.908 -0.604 2.987 1.00 0.00 H new ATOM 0 HB THR A 21 -3.192 -0.141 1.560 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.196 0.772 -0.372 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.385 -1.270 -0.625 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.138 -2.258 0.649 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.156 -1.311 -0.462 1.00 0.00 H new ATOM 339 N THR A 22 -4.895 1.966 3.141 1.00 0.00 N ATOM 340 CA THR A 22 -5.218 3.313 3.580 1.00 0.00 C ATOM 341 C THR A 22 -4.809 4.333 2.516 1.00 0.00 C ATOM 342 O THR A 22 -4.250 3.969 1.483 1.00 0.00 O ATOM 343 CB THR A 22 -4.546 3.543 4.934 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.740 2.317 5.633 1.00 0.00 O ATOM 345 CG2 THR A 22 -5.284 4.578 5.786 1.00 0.00 C ATOM 0 H THR A 22 -3.962 1.646 3.400 1.00 0.00 H new ATOM 0 HA THR A 22 -6.293 3.440 3.710 1.00 0.00 H new ATOM 0 HB THR A 22 -3.518 3.868 4.777 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.332 2.379 6.522 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.765 4.703 6.736 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.310 5.531 5.258 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.303 4.237 5.971 1.00 0.00 H new ATOM 353 N THR A 23 -5.102 5.593 2.806 1.00 0.00 N ATOM 354 CA THR A 23 -4.771 6.669 1.887 1.00 0.00 C ATOM 355 C THR A 23 -5.034 6.236 0.443 1.00 0.00 C ATOM 356 O THR A 23 -5.793 5.299 0.200 1.00 0.00 O ATOM 357 CB THR A 23 -3.319 7.080 2.144 1.00 0.00 C ATOM 358 OG1 THR A 23 -2.557 5.970 1.677 1.00 0.00 O ATOM 359 CG2 THR A 23 -2.988 7.158 3.635 1.00 0.00 C ATOM 0 H THR A 23 -5.565 5.892 3.664 1.00 0.00 H new ATOM 0 HA THR A 23 -5.405 7.540 2.052 1.00 0.00 H new ATOM 0 HB THR A 23 -3.127 8.047 1.679 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.602 6.152 1.804 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.946 7.453 3.762 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.635 7.894 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.147 6.182 4.094 1.00 0.00 H new ATOM 367 N ALA A 24 -4.392 6.940 -0.478 1.00 0.00 N ATOM 368 CA ALA A 24 -4.547 6.641 -1.891 1.00 0.00 C ATOM 369 C ALA A 24 -6.017 6.340 -2.185 1.00 0.00 C ATOM 370 O ALA A 24 -6.390 5.187 -2.394 1.00 0.00 O ATOM 371 CB ALA A 24 -3.627 5.478 -2.271 1.00 0.00 C ATOM 0 H ALA A 24 -3.763 7.717 -0.273 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.257 7.498 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.743 5.254 -3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.592 5.752 -2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.890 4.599 -1.683 1.00 0.00 H new ATOM 377 N SER A 25 -6.814 7.399 -2.196 1.00 0.00 N ATOM 378 CA SER A 25 -8.236 7.264 -2.463 1.00 0.00 C ATOM 379 C SER A 25 -8.454 6.420 -3.721 1.00 0.00 C ATOM 380 O SER A 25 -9.479 5.753 -3.854 1.00 0.00 O ATOM 381 CB SER A 25 -8.900 8.633 -2.620 1.00 0.00 C ATOM 382 OG SER A 25 -10.165 8.542 -3.269 1.00 0.00 O ATOM 0 H SER A 25 -6.501 8.355 -2.024 1.00 0.00 H new ATOM 0 HA SER A 25 -8.698 6.763 -1.612 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.028 9.088 -1.638 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.245 9.290 -3.193 1.00 0.00 H new ATOM 0 HG SER A 25 -10.557 9.437 -3.349 1.00 0.00 H new TER 388 SER A 25