USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 hydrogens (3 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 8 SER OG : rot 63:sc= 0.738 USER MOD Set 1.2: A 12 THR OG1 : rot 34:sc= 0.0482! USER MOD Single : A 1 SER OG : rot 180:sc= 0.352 USER MOD Single : A 7 THR OG1 : rot -169:sc= -1.01 USER MOD Single : A 9 SER OG : rot 99:sc= 0.511! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -128:sc= -1.01 (180deg=-3.16!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.67 K(o=-0.67,f=-2.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.228 -12.833 -2.045 1.00 0.00 C HETATM 2 O ACE A 0 31.271 -12.954 -0.821 1.00 0.00 O HETATM 3 CH3 ACE A 0 31.312 -14.056 -2.955 1.00 0.00 C HETATM 0 H1 ACE A 0 30.408 -14.122 -3.561 1.00 0.00 H new HETATM 0 H2 ACE A 0 32.180 -13.965 -3.608 1.00 0.00 H new HETATM 0 H3 ACE A 0 31.407 -14.956 -2.347 1.00 0.00 H new ATOM 7 N SER A 1 31.108 -11.658 -2.654 1.00 0.00 N ATOM 8 CA SER A 1 31.017 -10.416 -1.894 1.00 0.00 C ATOM 9 C SER A 1 30.386 -9.321 -2.745 1.00 0.00 C ATOM 10 O SER A 1 29.167 -9.151 -2.749 1.00 0.00 O ATOM 11 CB SER A 1 32.409 -9.974 -1.441 1.00 0.00 C ATOM 12 OG SER A 1 33.309 -10.066 -2.538 1.00 0.00 O ATOM 0 H SER A 1 31.072 -11.539 -3.666 1.00 0.00 H new ATOM 0 HA SER A 1 30.392 -10.591 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.375 -8.950 -1.068 1.00 0.00 H new ATOM 0 HB3 SER A 1 32.753 -10.602 -0.619 1.00 0.00 H new ATOM 0 HG SER A 1 34.203 -9.782 -2.253 1.00 0.00 H new ATOM 18 N ASP A 2 31.223 -8.587 -3.470 1.00 0.00 N ATOM 19 CA ASP A 2 30.732 -7.516 -4.327 1.00 0.00 C ATOM 20 C ASP A 2 29.565 -8.015 -5.168 1.00 0.00 C ATOM 21 O ASP A 2 28.644 -7.260 -5.483 1.00 0.00 O ATOM 22 CB ASP A 2 31.850 -7.022 -5.246 1.00 0.00 C ATOM 23 CG ASP A 2 33.091 -6.686 -4.426 1.00 0.00 C ATOM 24 OD1 ASP A 2 33.038 -5.726 -3.675 1.00 0.00 O ATOM 25 OD2 ASP A 2 34.076 -7.394 -4.562 1.00 0.00 O ATOM 0 H ASP A 2 32.235 -8.713 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 2 30.396 -6.692 -3.698 1.00 0.00 H new ATOM 0 HB2 ASP A 2 32.089 -7.787 -5.985 1.00 0.00 H new ATOM 0 HB3 ASP A 2 31.518 -6.141 -5.795 1.00 0.00 H new ATOM 30 N ALA A 3 29.607 -9.295 -5.522 1.00 0.00 N ATOM 31 CA ALA A 3 28.546 -9.894 -6.321 1.00 0.00 C ATOM 32 C ALA A 3 27.195 -9.666 -5.654 1.00 0.00 C ATOM 33 O ALA A 3 26.160 -9.624 -6.319 1.00 0.00 O ATOM 34 CB ALA A 3 28.796 -11.395 -6.475 1.00 0.00 C ATOM 0 H ALA A 3 30.361 -9.934 -5.269 1.00 0.00 H new ATOM 0 HA ALA A 3 28.540 -9.426 -7.306 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.999 -11.837 -7.073 1.00 0.00 H new ATOM 0 HB2 ALA A 3 29.754 -11.555 -6.970 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.814 -11.864 -5.491 1.00 0.00 H new ATOM 40 N ALA A 4 27.216 -9.517 -4.333 1.00 0.00 N ATOM 41 CA ALA A 4 25.991 -9.291 -3.577 1.00 0.00 C ATOM 42 C ALA A 4 25.170 -8.175 -4.217 1.00 0.00 C ATOM 43 O ALA A 4 23.946 -8.135 -4.085 1.00 0.00 O ATOM 44 CB ALA A 4 26.334 -8.918 -2.134 1.00 0.00 C ATOM 0 H ALA A 4 28.064 -9.549 -3.767 1.00 0.00 H new ATOM 0 HA ALA A 4 25.402 -10.208 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 4 25.415 -8.750 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 4 26.897 -9.729 -1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 4 26.935 -8.009 -2.126 1.00 0.00 H new ATOM 50 N VAL A 5 25.852 -7.275 -4.917 1.00 0.00 N ATOM 51 CA VAL A 5 25.185 -6.167 -5.581 1.00 0.00 C ATOM 52 C VAL A 5 24.175 -6.699 -6.583 1.00 0.00 C ATOM 53 O VAL A 5 23.083 -6.152 -6.730 1.00 0.00 O ATOM 54 CB VAL A 5 26.213 -5.290 -6.298 1.00 0.00 C ATOM 55 CG1 VAL A 5 25.524 -4.492 -7.405 1.00 0.00 C ATOM 56 CG2 VAL A 5 26.843 -4.323 -5.292 1.00 0.00 C ATOM 0 H VAL A 5 26.865 -7.293 -5.038 1.00 0.00 H new ATOM 0 HA VAL A 5 24.666 -5.567 -4.833 1.00 0.00 H new ATOM 0 HB VAL A 5 26.987 -5.921 -6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 5 26.258 -3.868 -7.914 1.00 0.00 H new ATOM 0 HG12 VAL A 5 25.072 -5.178 -8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 5 24.750 -3.860 -6.970 1.00 0.00 H new ATOM 0 HG21 VAL A 5 27.576 -3.696 -5.800 1.00 0.00 H new ATOM 0 HG22 VAL A 5 26.067 -3.693 -4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 5 27.335 -4.890 -4.502 1.00 0.00 H new ATOM 66 N ASP A 6 24.534 -7.785 -7.258 1.00 0.00 N ATOM 67 CA ASP A 6 23.625 -8.384 -8.219 1.00 0.00 C ATOM 68 C ASP A 6 22.353 -8.790 -7.496 1.00 0.00 C ATOM 69 O ASP A 6 21.245 -8.621 -8.007 1.00 0.00 O ATOM 70 CB ASP A 6 24.273 -9.612 -8.865 1.00 0.00 C ATOM 71 CG ASP A 6 24.186 -9.512 -10.384 1.00 0.00 C ATOM 72 OD1 ASP A 6 23.080 -9.414 -10.889 1.00 0.00 O ATOM 73 OD2 ASP A 6 25.227 -9.534 -11.020 1.00 0.00 O ATOM 0 H ASP A 6 25.432 -8.259 -7.159 1.00 0.00 H new ATOM 0 HA ASP A 6 23.393 -7.664 -9.004 1.00 0.00 H new ATOM 0 HB2 ASP A 6 25.316 -9.687 -8.557 1.00 0.00 H new ATOM 0 HB3 ASP A 6 23.774 -10.519 -8.523 1.00 0.00 H new ATOM 78 N THR A 7 22.532 -9.303 -6.284 1.00 0.00 N ATOM 79 CA THR A 7 21.407 -9.709 -5.455 1.00 0.00 C ATOM 80 C THR A 7 20.527 -8.505 -5.142 1.00 0.00 C ATOM 81 O THR A 7 19.302 -8.614 -5.085 1.00 0.00 O ATOM 82 CB THR A 7 21.913 -10.330 -4.152 1.00 0.00 C ATOM 83 OG1 THR A 7 23.288 -10.658 -4.287 1.00 0.00 O ATOM 84 CG2 THR A 7 21.112 -11.597 -3.841 1.00 0.00 C ATOM 0 H THR A 7 23.446 -9.447 -5.855 1.00 0.00 H new ATOM 0 HA THR A 7 20.820 -10.449 -5.999 1.00 0.00 H new ATOM 0 HB THR A 7 21.788 -9.616 -3.338 1.00 0.00 H new ATOM 0 HG1 THR A 7 23.569 -11.209 -3.527 1.00 0.00 H new ATOM 0 HG21 THR A 7 21.474 -12.038 -2.912 1.00 0.00 H new ATOM 0 HG22 THR A 7 20.057 -11.344 -3.735 1.00 0.00 H new ATOM 0 HG23 THR A 7 21.233 -12.313 -4.654 1.00 0.00 H new ATOM 92 N SER A 8 21.166 -7.354 -4.928 1.00 0.00 N ATOM 93 CA SER A 8 20.429 -6.133 -4.608 1.00 0.00 C ATOM 94 C SER A 8 19.379 -5.829 -5.673 1.00 0.00 C ATOM 95 O SER A 8 18.401 -5.129 -5.408 1.00 0.00 O ATOM 96 CB SER A 8 21.391 -4.950 -4.489 1.00 0.00 C ATOM 97 OG SER A 8 20.650 -3.770 -4.210 1.00 0.00 O ATOM 0 H SER A 8 22.179 -7.243 -4.970 1.00 0.00 H new ATOM 0 HA SER A 8 19.923 -6.289 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 8 22.116 -5.134 -3.696 1.00 0.00 H new ATOM 0 HB3 SER A 8 21.954 -4.830 -5.414 1.00 0.00 H new ATOM 0 HG SER A 8 20.196 -3.865 -3.347 1.00 0.00 H new ATOM 103 N SER A 9 19.587 -6.352 -6.874 1.00 0.00 N ATOM 104 CA SER A 9 18.649 -6.123 -7.967 1.00 0.00 C ATOM 105 C SER A 9 17.219 -6.419 -7.523 1.00 0.00 C ATOM 106 O SER A 9 16.263 -5.891 -8.091 1.00 0.00 O ATOM 107 CB SER A 9 19.005 -7.009 -9.160 1.00 0.00 C ATOM 108 OG SER A 9 20.414 -6.986 -9.356 1.00 0.00 O ATOM 0 H SER A 9 20.390 -6.933 -7.116 1.00 0.00 H new ATOM 0 HA SER A 9 18.717 -5.075 -8.259 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.667 -8.030 -8.984 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.495 -6.655 -10.056 1.00 0.00 H new ATOM 0 HG SER A 9 20.814 -7.785 -8.952 1.00 0.00 H new ATOM 114 N GLU A 10 17.080 -7.265 -6.507 1.00 0.00 N ATOM 115 CA GLU A 10 15.758 -7.622 -6.001 1.00 0.00 C ATOM 116 C GLU A 10 15.108 -6.435 -5.302 1.00 0.00 C ATOM 117 O GLU A 10 13.916 -6.177 -5.473 1.00 0.00 O ATOM 118 CB GLU A 10 15.869 -8.794 -5.023 1.00 0.00 C ATOM 119 CG GLU A 10 16.555 -9.975 -5.713 1.00 0.00 C ATOM 120 CD GLU A 10 16.857 -11.070 -4.696 1.00 0.00 C ATOM 121 OE1 GLU A 10 17.613 -10.805 -3.776 1.00 0.00 O ATOM 122 OE2 GLU A 10 16.327 -12.158 -4.851 1.00 0.00 O ATOM 0 H GLU A 10 17.858 -7.713 -6.022 1.00 0.00 H new ATOM 0 HA GLU A 10 15.137 -7.913 -6.848 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.438 -8.494 -4.143 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.878 -9.087 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.914 -10.367 -6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 10 17.479 -9.643 -6.187 1.00 0.00 H new ATOM 129 N ILE A 11 15.898 -5.716 -4.514 1.00 0.00 N ATOM 130 CA ILE A 11 15.389 -4.556 -3.789 1.00 0.00 C ATOM 131 C ILE A 11 16.511 -3.870 -3.013 1.00 0.00 C ATOM 132 O ILE A 11 17.394 -3.249 -3.604 1.00 0.00 O ATOM 133 CB ILE A 11 14.282 -4.990 -2.826 1.00 0.00 C ATOM 134 CG1 ILE A 11 13.813 -3.780 -2.007 1.00 0.00 C ATOM 135 CG2 ILE A 11 14.817 -6.071 -1.884 1.00 0.00 C ATOM 136 CD1 ILE A 11 12.332 -3.519 -2.285 1.00 0.00 C ATOM 0 H ILE A 11 16.887 -5.913 -4.361 1.00 0.00 H new ATOM 0 HA ILE A 11 14.983 -3.847 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 11 13.443 -5.390 -3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.967 -3.965 -0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.403 -2.901 -2.266 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.028 -6.379 -1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 11 15.148 -6.931 -2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 11 15.657 -5.674 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.999 -2.660 -1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.191 -3.315 -3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.749 -4.396 -2.004 1.00 0.00 H new ATOM 148 N THR A 12 16.465 -3.979 -1.689 1.00 0.00 N ATOM 149 CA THR A 12 17.480 -3.361 -0.843 1.00 0.00 C ATOM 150 C THR A 12 17.586 -1.870 -1.139 1.00 0.00 C ATOM 151 O THR A 12 18.684 -1.322 -1.233 1.00 0.00 O ATOM 152 CB THR A 12 18.839 -4.025 -1.079 1.00 0.00 C ATOM 153 OG1 THR A 12 19.066 -4.155 -2.475 1.00 0.00 O ATOM 154 CG2 THR A 12 18.856 -5.409 -0.427 1.00 0.00 C ATOM 0 H THR A 12 15.740 -4.486 -1.181 1.00 0.00 H new ATOM 0 HA THR A 12 17.187 -3.497 0.198 1.00 0.00 H new ATOM 0 HB THR A 12 19.623 -3.410 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.661 -3.396 -2.944 1.00 0.00 H new ATOM 0 HG21 THR A 12 19.825 -5.879 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.684 -5.308 0.645 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.071 -6.027 -0.864 1.00 0.00 H new ATOM 162 N THR A 13 16.437 -1.216 -1.281 1.00 0.00 N ATOM 163 CA THR A 13 16.415 0.213 -1.563 1.00 0.00 C ATOM 164 C THR A 13 16.926 0.997 -0.362 1.00 0.00 C ATOM 165 O THR A 13 17.877 1.772 -0.472 1.00 0.00 O ATOM 166 CB THR A 13 14.992 0.661 -1.898 1.00 0.00 C ATOM 167 OG1 THR A 13 14.064 -0.258 -1.340 1.00 0.00 O ATOM 168 CG2 THR A 13 14.814 0.711 -3.416 1.00 0.00 C ATOM 0 H THR A 13 15.517 -1.650 -1.206 1.00 0.00 H new ATOM 0 HA THR A 13 17.064 0.407 -2.417 1.00 0.00 H new ATOM 0 HB THR A 13 14.816 1.653 -1.482 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.151 0.029 -1.553 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.799 1.030 -3.653 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.526 1.418 -3.843 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.990 -0.279 -3.836 1.00 0.00 H new ATOM 176 N LYS A 14 16.291 0.788 0.787 1.00 0.00 N ATOM 177 CA LYS A 14 16.695 1.480 2.004 1.00 0.00 C ATOM 178 C LYS A 14 18.027 0.931 2.503 1.00 0.00 C ATOM 179 O LYS A 14 18.827 1.655 3.094 1.00 0.00 O ATOM 180 CB LYS A 14 15.628 1.304 3.088 1.00 0.00 C ATOM 181 CG LYS A 14 14.413 2.175 2.758 1.00 0.00 C ATOM 182 CD LYS A 14 13.148 1.519 3.316 1.00 0.00 C ATOM 183 CE LYS A 14 12.185 2.600 3.812 1.00 0.00 C ATOM 184 NZ LYS A 14 12.420 2.848 5.263 1.00 0.00 N ATOM 0 H LYS A 14 15.502 0.151 0.900 1.00 0.00 H new ATOM 0 HA LYS A 14 16.807 2.541 1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.331 0.257 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.034 1.582 4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.538 3.170 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.325 2.301 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.668 0.916 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.406 0.845 4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.332 3.520 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.154 2.286 3.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.766 3.583 5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.259 1.970 5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.400 3.165 5.407 1.00 0.00 H new ATOM 198 N ASP A 15 18.259 -0.352 2.248 1.00 0.00 N ATOM 199 CA ASP A 15 19.502 -0.990 2.661 1.00 0.00 C ATOM 200 C ASP A 15 20.680 -0.311 1.981 1.00 0.00 C ATOM 201 O ASP A 15 21.760 -0.181 2.557 1.00 0.00 O ATOM 202 CB ASP A 15 19.477 -2.466 2.277 1.00 0.00 C ATOM 203 CG ASP A 15 19.418 -3.335 3.528 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.344 -3.450 4.094 1.00 0.00 O ATOM 205 OD2 ASP A 15 20.448 -3.874 3.900 1.00 0.00 O ATOM 0 H ASP A 15 17.607 -0.967 1.761 1.00 0.00 H new ATOM 0 HA ASP A 15 19.606 -0.899 3.742 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.614 -2.670 1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.365 -2.713 1.695 1.00 0.00 H new ATOM 210 N LEU A 16 20.454 0.126 0.750 1.00 0.00 N ATOM 211 CA LEU A 16 21.490 0.802 -0.012 1.00 0.00 C ATOM 212 C LEU A 16 22.037 1.966 0.799 1.00 0.00 C ATOM 213 O LEU A 16 23.198 2.348 0.662 1.00 0.00 O ATOM 214 CB LEU A 16 20.914 1.316 -1.334 1.00 0.00 C ATOM 215 CG LEU A 16 21.761 0.802 -2.501 1.00 0.00 C ATOM 216 CD1 LEU A 16 23.236 1.111 -2.240 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.577 -0.711 -2.637 1.00 0.00 C ATOM 0 H LEU A 16 19.565 0.024 0.260 1.00 0.00 H new ATOM 0 HA LEU A 16 22.296 0.100 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.882 0.982 -1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.899 2.406 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 16 21.444 1.293 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.837 0.744 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.370 2.188 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.553 0.621 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.180 -1.078 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.893 -1.200 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.527 -0.934 -2.825 1.00 0.00 H new ATOM 229 N LYS A 17 21.181 2.522 1.650 1.00 0.00 N ATOM 230 CA LYS A 17 21.579 3.645 2.491 1.00 0.00 C ATOM 231 C LYS A 17 22.651 3.213 3.482 1.00 0.00 C ATOM 232 O LYS A 17 23.650 3.905 3.675 1.00 0.00 O ATOM 233 CB LYS A 17 20.370 4.191 3.252 1.00 0.00 C ATOM 234 CG LYS A 17 20.559 5.689 3.500 1.00 0.00 C ATOM 235 CD LYS A 17 19.371 6.231 4.296 1.00 0.00 C ATOM 236 CE LYS A 17 19.467 5.758 5.747 1.00 0.00 C ATOM 237 NZ LYS A 17 18.760 4.455 5.892 1.00 0.00 N ATOM 0 H LYS A 17 20.216 2.217 1.775 1.00 0.00 H new ATOM 0 HA LYS A 17 21.983 4.428 1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.458 4.018 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.256 3.666 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 17 21.486 5.863 4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.645 6.217 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.361 7.320 4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.436 5.888 3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.512 5.651 6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.025 6.500 6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.081 4.514 6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.252 4.236 5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.452 3.704 6.088 1.00 0.00 H new ATOM 251 N GLU A 18 22.435 2.063 4.106 1.00 0.00 N ATOM 252 CA GLU A 18 23.390 1.543 5.076 1.00 0.00 C ATOM 253 C GLU A 18 24.769 1.420 4.441 1.00 0.00 C ATOM 254 O GLU A 18 25.775 1.810 5.035 1.00 0.00 O ATOM 255 CB GLU A 18 22.931 0.174 5.584 1.00 0.00 C ATOM 256 CG GLU A 18 21.620 0.330 6.355 1.00 0.00 C ATOM 257 CD GLU A 18 21.906 0.778 7.785 1.00 0.00 C ATOM 258 OE1 GLU A 18 23.067 0.803 8.155 1.00 0.00 O ATOM 259 OE2 GLU A 18 20.959 1.090 8.488 1.00 0.00 O ATOM 0 H GLU A 18 21.614 1.476 3.960 1.00 0.00 H new ATOM 0 HA GLU A 18 23.446 2.235 5.916 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.793 -0.509 4.746 1.00 0.00 H new ATOM 0 HB3 GLU A 18 23.695 -0.261 6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 18 20.981 1.059 5.858 1.00 0.00 H new ATOM 0 HG3 GLU A 18 21.078 -0.616 6.363 1.00 0.00 H new ATOM 266 N LYS A 19 24.804 0.887 3.227 1.00 0.00 N ATOM 267 CA LYS A 19 26.061 0.726 2.508 1.00 0.00 C ATOM 268 C LYS A 19 26.579 2.086 2.054 1.00 0.00 C ATOM 269 O LYS A 19 27.782 2.288 1.912 1.00 0.00 O ATOM 270 CB LYS A 19 25.860 -0.184 1.293 1.00 0.00 C ATOM 271 CG LYS A 19 24.952 -1.353 1.676 1.00 0.00 C ATOM 272 CD LYS A 19 24.795 -2.293 0.478 1.00 0.00 C ATOM 273 CE LYS A 19 24.083 -3.573 0.922 1.00 0.00 C ATOM 274 NZ LYS A 19 22.916 -3.828 0.031 1.00 0.00 N ATOM 0 H LYS A 19 23.981 0.560 2.721 1.00 0.00 H new ATOM 0 HA LYS A 19 26.792 0.270 3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.418 0.380 0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.822 -0.557 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 19 25.375 -1.894 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 19 23.977 -0.982 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.225 -1.802 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.773 -2.534 0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.773 -4.416 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.751 -3.477 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.432 -4.698 0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.255 -3.027 0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.245 -3.937 -0.949 1.00 0.00 H new ATOM 288 N LYS A 20 25.657 3.015 1.831 1.00 0.00 N ATOM 289 CA LYS A 20 26.029 4.356 1.398 1.00 0.00 C ATOM 290 C LYS A 20 26.697 5.118 2.536 1.00 0.00 C ATOM 291 O LYS A 20 27.542 5.983 2.303 1.00 0.00 O ATOM 292 CB LYS A 20 24.787 5.116 0.929 1.00 0.00 C ATOM 293 CG LYS A 20 25.212 6.360 0.143 1.00 0.00 C ATOM 294 CD LYS A 20 24.633 7.612 0.806 1.00 0.00 C ATOM 295 CE LYS A 20 23.106 7.570 0.729 1.00 0.00 C ATOM 296 NZ LYS A 20 22.637 8.483 -0.351 1.00 0.00 N ATOM 0 H LYS A 20 24.654 2.866 1.942 1.00 0.00 H new ATOM 0 HA LYS A 20 26.734 4.270 0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.169 4.472 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.180 5.405 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.299 6.426 0.107 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.863 6.288 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.954 7.667 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.008 8.506 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.769 6.552 0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.675 7.868 1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.599 8.454 -0.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.947 9.454 -0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.038 8.179 -1.261 1.00 0.00 H new ATOM 310 N GLU A 21 26.315 4.795 3.768 1.00 0.00 N ATOM 311 CA GLU A 21 26.889 5.460 4.931 1.00 0.00 C ATOM 312 C GLU A 21 28.381 5.161 5.037 1.00 0.00 C ATOM 313 O GLU A 21 29.161 6.004 5.480 1.00 0.00 O ATOM 314 CB GLU A 21 26.178 4.998 6.205 1.00 0.00 C ATOM 315 CG GLU A 21 25.191 6.075 6.661 1.00 0.00 C ATOM 316 CD GLU A 21 25.941 7.354 7.018 1.00 0.00 C ATOM 317 OE1 GLU A 21 26.876 7.271 7.797 1.00 0.00 O ATOM 318 OE2 GLU A 21 25.570 8.397 6.506 1.00 0.00 O ATOM 0 H GLU A 21 25.617 4.084 3.985 1.00 0.00 H new ATOM 0 HA GLU A 21 26.754 6.535 4.814 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.651 4.062 6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.908 4.803 6.991 1.00 0.00 H new ATOM 0 HG2 GLU A 21 24.469 6.276 5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.628 5.721 7.524 1.00 0.00 H new ATOM 325 N VAL A 22 28.774 3.957 4.632 1.00 0.00 N ATOM 326 CA VAL A 22 30.177 3.566 4.692 1.00 0.00 C ATOM 327 C VAL A 22 31.035 4.512 3.856 1.00 0.00 C ATOM 328 O VAL A 22 32.220 4.697 4.135 1.00 0.00 O ATOM 329 CB VAL A 22 30.352 2.130 4.190 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.249 1.245 4.774 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.269 2.104 2.662 1.00 0.00 C ATOM 0 H VAL A 22 28.147 3.242 4.262 1.00 0.00 H new ATOM 0 HA VAL A 22 30.501 3.622 5.731 1.00 0.00 H new ATOM 0 HB VAL A 22 31.326 1.755 4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.375 0.223 4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.310 1.258 5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.276 1.622 4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.394 1.081 2.308 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.297 2.482 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.057 2.731 2.244 1.00 0.00 H new ATOM 341 N VAL A 23 30.432 5.114 2.834 1.00 0.00 N ATOM 342 CA VAL A 23 31.162 6.040 1.976 1.00 0.00 C ATOM 343 C VAL A 23 31.836 7.114 2.818 1.00 0.00 C ATOM 344 O VAL A 23 32.761 7.784 2.360 1.00 0.00 O ATOM 345 CB VAL A 23 30.211 6.689 0.967 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.991 7.682 0.101 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.598 5.607 0.073 1.00 0.00 C ATOM 0 H VAL A 23 29.453 4.979 2.583 1.00 0.00 H new ATOM 0 HA VAL A 23 31.926 5.484 1.433 1.00 0.00 H new ATOM 0 HB VAL A 23 29.417 7.213 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 23 30.316 8.146 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.430 8.452 0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.783 7.156 -0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.921 6.069 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.391 5.084 -0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.045 4.897 0.688 1.00 0.00 H new ATOM 357 N GLU A 24 31.379 7.263 4.058 1.00 0.00 N ATOM 358 CA GLU A 24 31.966 8.249 4.953 1.00 0.00 C ATOM 359 C GLU A 24 33.478 8.082 4.966 1.00 0.00 C ATOM 360 O GLU A 24 34.226 9.059 5.014 1.00 0.00 O ATOM 361 CB GLU A 24 31.423 8.067 6.371 1.00 0.00 C ATOM 362 CG GLU A 24 30.089 8.803 6.515 1.00 0.00 C ATOM 363 CD GLU A 24 30.266 10.035 7.396 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.925 10.963 6.957 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.739 10.033 8.496 1.00 0.00 O ATOM 0 H GLU A 24 30.614 6.721 4.460 1.00 0.00 H new ATOM 0 HA GLU A 24 31.707 9.247 4.600 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.289 7.007 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.140 8.450 7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.719 9.098 5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.343 8.139 6.950 1.00 0.00 H new ATOM 372 N GLU A 25 33.918 6.830 4.905 1.00 0.00 N ATOM 373 CA GLU A 25 35.342 6.533 4.894 1.00 0.00 C ATOM 374 C GLU A 25 36.029 7.360 3.817 1.00 0.00 C ATOM 375 O GLU A 25 37.246 7.540 3.834 1.00 0.00 O ATOM 376 CB GLU A 25 35.566 5.043 4.622 1.00 0.00 C ATOM 377 CG GLU A 25 36.034 4.354 5.904 1.00 0.00 C ATOM 378 CD GLU A 25 37.346 4.973 6.377 1.00 0.00 C ATOM 379 OE1 GLU A 25 38.157 5.310 5.530 1.00 0.00 O ATOM 380 OE2 GLU A 25 37.518 5.102 7.577 1.00 0.00 O ATOM 0 H GLU A 25 33.312 6.011 4.863 1.00 0.00 H new ATOM 0 HA GLU A 25 35.765 6.783 5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.643 4.585 4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 25 36.309 4.914 3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 25 35.274 4.454 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.169 3.287 5.726 1.00 0.00 H new ATOM 387 N ALA A 26 35.231 7.867 2.883 1.00 0.00 N ATOM 388 CA ALA A 26 35.762 8.685 1.800 1.00 0.00 C ATOM 389 C ALA A 26 36.308 9.999 2.349 1.00 0.00 C ATOM 390 O ALA A 26 37.212 10.599 1.769 1.00 0.00 O ATOM 391 CB ALA A 26 34.663 8.973 0.776 1.00 0.00 C ATOM 0 H ALA A 26 34.221 7.727 2.854 1.00 0.00 H new ATOM 0 HA ALA A 26 36.572 8.139 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.068 9.585 -0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.292 8.033 0.367 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.845 9.506 1.260 1.00 0.00 H new ATOM 397 N GLU A 27 35.752 10.440 3.475 1.00 0.00 N ATOM 398 CA GLU A 27 36.188 11.684 4.099 1.00 0.00 C ATOM 399 C GLU A 27 37.484 11.470 4.875 1.00 0.00 C ATOM 400 O GLU A 27 38.033 12.408 5.455 1.00 0.00 O ATOM 401 CB GLU A 27 35.106 12.202 5.048 1.00 0.00 C ATOM 402 CG GLU A 27 33.922 12.736 4.237 1.00 0.00 C ATOM 403 CD GLU A 27 33.625 14.178 4.633 1.00 0.00 C ATOM 404 OE1 GLU A 27 34.563 14.890 4.949 1.00 0.00 O ATOM 405 OE2 GLU A 27 32.464 14.549 4.614 1.00 0.00 O ATOM 0 H GLU A 27 35.003 9.957 3.971 1.00 0.00 H new ATOM 0 HA GLU A 27 36.364 12.418 3.313 1.00 0.00 H new ATOM 0 HB2 GLU A 27 34.775 11.401 5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.511 12.991 5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.147 12.682 3.172 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.043 12.115 4.409 1.00 0.00 H new ATOM 412 N ASN A 28 37.968 10.232 4.883 1.00 0.00 N ATOM 413 CA ASN A 28 39.200 9.912 5.594 1.00 0.00 C ATOM 414 C ASN A 28 40.139 11.113 5.605 1.00 0.00 C ATOM 415 O ASN A 28 40.311 11.715 4.558 1.00 0.00 O ATOM 416 CB ASN A 28 39.895 8.722 4.928 1.00 0.00 C ATOM 417 CG ASN A 28 40.096 9.001 3.442 1.00 0.00 C ATOM 418 OD1 ASN A 28 40.875 9.880 3.076 1.00 0.00 O ATOM 419 ND2 ASN A 28 39.438 8.299 2.561 1.00 0.00 N ATOM 420 OXT ASN A 28 40.671 11.413 6.661 1.00 0.00 O ATOM 0 H ASN A 28 37.531 9.441 4.410 1.00 0.00 H new ATOM 0 HA ASN A 28 38.947 9.654 6.622 1.00 0.00 H new ATOM 0 HB2 ASN A 28 40.857 8.538 5.406 1.00 0.00 H new ATOM 0 HB3 ASN A 28 39.297 7.820 5.060 1.00 0.00 H new ATOM 0 HD21 ASN A 28 39.569 8.478 1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 28 38.793 7.571 2.868 1.00 0.00 H new TER 427 ASN A 28