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 Single : A 1 SER OG : rot 180:sc= -0.417 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -163:sc= -1.27 USER MOD Single : A 9 SER OG : rot -42:sc= -0.321 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -140:sc= -0.296 (180deg=-1.67!) 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= -9.4! C(o=-9.4!,f=-7.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 34.032 -2.305 -7.819 1.00 0.00 C HETATM 2 O ACE A 0 33.413 -1.244 -7.901 1.00 0.00 O HETATM 3 CH3 ACE A 0 35.406 -2.459 -8.461 1.00 0.00 C HETATM 0 H1 ACE A 0 36.142 -2.699 -7.693 1.00 0.00 H new HETATM 0 H2 ACE A 0 35.376 -3.262 -9.198 1.00 0.00 H new HETATM 0 H3 ACE A 0 35.685 -1.527 -8.952 1.00 0.00 H new ATOM 7 N SER A 1 33.561 -3.371 -7.184 1.00 0.00 N ATOM 8 CA SER A 1 32.257 -3.348 -6.531 1.00 0.00 C ATOM 9 C SER A 1 31.140 -3.432 -7.564 1.00 0.00 C ATOM 10 O SER A 1 29.962 -3.490 -7.214 1.00 0.00 O ATOM 11 CB SER A 1 32.104 -2.066 -5.713 1.00 0.00 C ATOM 12 OG SER A 1 33.372 -1.693 -5.191 1.00 0.00 O ATOM 0 H SER A 1 34.059 -4.258 -7.107 1.00 0.00 H new ATOM 0 HA SER A 1 32.189 -4.210 -5.868 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.705 -1.267 -6.338 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.394 -2.221 -4.901 1.00 0.00 H new ATOM 0 HG SER A 1 33.281 -0.870 -4.667 1.00 0.00 H new ATOM 18 N ASP A 2 31.517 -3.443 -8.839 1.00 0.00 N ATOM 19 CA ASP A 2 30.532 -3.524 -9.912 1.00 0.00 C ATOM 20 C ASP A 2 29.544 -4.650 -9.637 1.00 0.00 C ATOM 21 O ASP A 2 28.352 -4.528 -9.917 1.00 0.00 O ATOM 22 CB ASP A 2 31.234 -3.774 -11.248 1.00 0.00 C ATOM 23 CG ASP A 2 31.997 -2.526 -11.678 1.00 0.00 C ATOM 24 OD1 ASP A 2 31.836 -1.505 -11.030 1.00 0.00 O ATOM 25 OD2 ASP A 2 32.730 -2.610 -12.649 1.00 0.00 O ATOM 0 H ASP A 2 32.487 -3.397 -9.152 1.00 0.00 H new ATOM 0 HA ASP A 2 29.991 -2.579 -9.960 1.00 0.00 H new ATOM 0 HB2 ASP A 2 31.920 -4.616 -11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 2 30.501 -4.042 -12.009 1.00 0.00 H new ATOM 30 N ALA A 3 30.049 -5.746 -9.084 1.00 0.00 N ATOM 31 CA ALA A 3 29.207 -6.891 -8.770 1.00 0.00 C ATOM 32 C ALA A 3 28.106 -6.502 -7.786 1.00 0.00 C ATOM 33 O ALA A 3 27.048 -7.131 -7.748 1.00 0.00 O ATOM 34 CB ALA A 3 30.055 -8.016 -8.172 1.00 0.00 C ATOM 0 H ALA A 3 31.033 -5.865 -8.845 1.00 0.00 H new ATOM 0 HA ALA A 3 28.743 -7.236 -9.694 1.00 0.00 H new ATOM 0 HB1 ALA A 3 29.417 -8.869 -7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 3 30.817 -8.318 -8.890 1.00 0.00 H new ATOM 0 HB3 ALA A 3 30.536 -7.664 -7.259 1.00 0.00 H new ATOM 40 N ALA A 4 28.362 -5.471 -6.985 1.00 0.00 N ATOM 41 CA ALA A 4 27.379 -5.029 -6.003 1.00 0.00 C ATOM 42 C ALA A 4 26.063 -4.667 -6.682 1.00 0.00 C ATOM 43 O ALA A 4 24.987 -4.974 -6.169 1.00 0.00 O ATOM 44 CB ALA A 4 27.913 -3.811 -5.244 1.00 0.00 C ATOM 0 H ALA A 4 29.229 -4.933 -6.996 1.00 0.00 H new ATOM 0 HA ALA A 4 27.200 -5.847 -5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 4 27.174 -3.486 -4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 4 28.838 -4.078 -4.732 1.00 0.00 H new ATOM 0 HB3 ALA A 4 28.108 -3.001 -5.947 1.00 0.00 H new ATOM 50 N VAL A 5 26.151 -4.026 -7.843 1.00 0.00 N ATOM 51 CA VAL A 5 24.954 -3.651 -8.579 1.00 0.00 C ATOM 52 C VAL A 5 24.175 -4.900 -8.960 1.00 0.00 C ATOM 53 O VAL A 5 22.947 -4.932 -8.872 1.00 0.00 O ATOM 54 CB VAL A 5 25.326 -2.869 -9.839 1.00 0.00 C ATOM 55 CG1 VAL A 5 24.066 -2.246 -10.441 1.00 0.00 C ATOM 56 CG2 VAL A 5 26.317 -1.759 -9.478 1.00 0.00 C ATOM 0 H VAL A 5 27.029 -3.759 -8.289 1.00 0.00 H new ATOM 0 HA VAL A 5 24.335 -3.017 -7.944 1.00 0.00 H new ATOM 0 HB VAL A 5 25.783 -3.544 -10.563 1.00 0.00 H new ATOM 0 HG11 VAL A 5 24.330 -1.688 -11.339 1.00 0.00 H new ATOM 0 HG12 VAL A 5 23.358 -3.034 -10.698 1.00 0.00 H new ATOM 0 HG13 VAL A 5 23.611 -1.572 -9.715 1.00 0.00 H new ATOM 0 HG21 VAL A 5 26.582 -1.202 -10.376 1.00 0.00 H new ATOM 0 HG22 VAL A 5 25.860 -1.084 -8.754 1.00 0.00 H new ATOM 0 HG23 VAL A 5 27.216 -2.200 -9.046 1.00 0.00 H new ATOM 66 N ASP A 6 24.904 -5.939 -9.357 1.00 0.00 N ATOM 67 CA ASP A 6 24.270 -7.197 -9.718 1.00 0.00 C ATOM 68 C ASP A 6 23.523 -7.734 -8.509 1.00 0.00 C ATOM 69 O ASP A 6 22.414 -8.256 -8.623 1.00 0.00 O ATOM 70 CB ASP A 6 25.321 -8.211 -10.172 1.00 0.00 C ATOM 71 CG ASP A 6 24.765 -9.626 -10.056 1.00 0.00 C ATOM 72 OD1 ASP A 6 23.554 -9.762 -9.994 1.00 0.00 O ATOM 73 OD2 ASP A 6 25.557 -10.553 -10.032 1.00 0.00 O ATOM 0 H ASP A 6 25.921 -5.934 -9.435 1.00 0.00 H new ATOM 0 HA ASP A 6 23.575 -7.030 -10.541 1.00 0.00 H new ATOM 0 HB2 ASP A 6 25.612 -8.009 -11.203 1.00 0.00 H new ATOM 0 HB3 ASP A 6 26.219 -8.113 -9.563 1.00 0.00 H new ATOM 78 N THR A 7 24.138 -7.565 -7.343 1.00 0.00 N ATOM 79 CA THR A 7 23.527 -7.999 -6.099 1.00 0.00 C ATOM 80 C THR A 7 22.219 -7.252 -5.899 1.00 0.00 C ATOM 81 O THR A 7 21.248 -7.799 -5.376 1.00 0.00 O ATOM 82 CB THR A 7 24.473 -7.730 -4.925 1.00 0.00 C ATOM 83 OG1 THR A 7 25.759 -8.253 -5.229 1.00 0.00 O ATOM 84 CG2 THR A 7 23.931 -8.405 -3.664 1.00 0.00 C ATOM 0 H THR A 7 25.055 -7.132 -7.237 1.00 0.00 H new ATOM 0 HA THR A 7 23.330 -9.070 -6.145 1.00 0.00 H new ATOM 0 HB THR A 7 24.546 -6.656 -4.755 1.00 0.00 H new ATOM 0 HG1 THR A 7 26.367 -8.081 -4.480 1.00 0.00 H new ATOM 0 HG21 THR A 7 24.606 -8.212 -2.830 1.00 0.00 H new ATOM 0 HG22 THR A 7 22.944 -8.005 -3.433 1.00 0.00 H new ATOM 0 HG23 THR A 7 23.857 -9.480 -3.830 1.00 0.00 H new ATOM 92 N SER A 8 22.202 -5.992 -6.332 1.00 0.00 N ATOM 93 CA SER A 8 21.004 -5.171 -6.206 1.00 0.00 C ATOM 94 C SER A 8 19.783 -5.949 -6.684 1.00 0.00 C ATOM 95 O SER A 8 18.645 -5.563 -6.415 1.00 0.00 O ATOM 96 CB SER A 8 21.151 -3.896 -7.036 1.00 0.00 C ATOM 97 OG SER A 8 22.446 -3.346 -6.829 1.00 0.00 O ATOM 0 H SER A 8 22.996 -5.524 -6.768 1.00 0.00 H new ATOM 0 HA SER A 8 20.874 -4.905 -5.157 1.00 0.00 H new ATOM 0 HB2 SER A 8 21.002 -4.117 -8.093 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.387 -3.173 -6.751 1.00 0.00 H new ATOM 0 HG SER A 8 22.457 -2.413 -7.130 1.00 0.00 H new ATOM 103 N SER A 9 20.028 -7.047 -7.393 1.00 0.00 N ATOM 104 CA SER A 9 18.940 -7.873 -7.902 1.00 0.00 C ATOM 105 C SER A 9 17.941 -8.167 -6.792 1.00 0.00 C ATOM 106 O SER A 9 16.729 -8.108 -7.000 1.00 0.00 O ATOM 107 CB SER A 9 19.495 -9.186 -8.457 1.00 0.00 C ATOM 108 OG SER A 9 19.990 -9.980 -7.387 1.00 0.00 O ATOM 0 H SER A 9 20.962 -7.383 -7.626 1.00 0.00 H new ATOM 0 HA SER A 9 18.434 -7.331 -8.701 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.714 -9.725 -8.994 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.292 -8.983 -9.173 1.00 0.00 H new ATOM 0 HG SER A 9 20.475 -9.410 -6.754 1.00 0.00 H new ATOM 114 N GLU A 10 18.461 -8.477 -5.610 1.00 0.00 N ATOM 115 CA GLU A 10 17.614 -8.771 -4.461 1.00 0.00 C ATOM 116 C GLU A 10 16.912 -7.507 -3.984 1.00 0.00 C ATOM 117 O GLU A 10 16.155 -7.531 -3.016 1.00 0.00 O ATOM 118 CB GLU A 10 18.461 -9.330 -3.325 1.00 0.00 C ATOM 119 CG GLU A 10 18.946 -10.733 -3.691 1.00 0.00 C ATOM 120 CD GLU A 10 20.435 -10.699 -4.017 1.00 0.00 C ATOM 121 OE1 GLU A 10 20.768 -10.344 -5.136 1.00 0.00 O ATOM 122 OE2 GLU A 10 21.221 -11.026 -3.142 1.00 0.00 O ATOM 0 H GLU A 10 19.462 -8.531 -5.423 1.00 0.00 H new ATOM 0 HA GLU A 10 16.867 -9.506 -4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 10 19.313 -8.677 -3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.877 -9.364 -2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.762 -11.418 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.386 -11.109 -4.547 1.00 0.00 H new ATOM 129 N ILE A 11 17.189 -6.406 -4.668 1.00 0.00 N ATOM 130 CA ILE A 11 16.603 -5.116 -4.319 1.00 0.00 C ATOM 131 C ILE A 11 16.938 -4.756 -2.873 1.00 0.00 C ATOM 132 O ILE A 11 16.532 -5.441 -1.934 1.00 0.00 O ATOM 133 CB ILE A 11 15.080 -5.135 -4.549 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.320 -5.177 -3.218 1.00 0.00 C ATOM 135 CG2 ILE A 11 14.702 -6.360 -5.380 1.00 0.00 C ATOM 136 CD1 ILE A 11 12.817 -5.174 -3.494 1.00 0.00 C ATOM 0 H ILE A 11 17.818 -6.379 -5.471 1.00 0.00 H new ATOM 0 HA ILE A 11 17.030 -4.350 -4.966 1.00 0.00 H new ATOM 0 HB ILE A 11 14.806 -4.222 -5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 11 14.596 -6.069 -2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.590 -4.318 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.624 -6.372 -5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 11 15.213 -6.319 -6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 11 14.999 -7.265 -4.850 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.274 -5.204 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.549 -4.269 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.555 -6.047 -4.091 1.00 0.00 H new ATOM 148 N THR A 12 17.694 -3.676 -2.708 1.00 0.00 N ATOM 149 CA THR A 12 18.095 -3.224 -1.381 1.00 0.00 C ATOM 150 C THR A 12 18.246 -1.708 -1.368 1.00 0.00 C ATOM 151 O THR A 12 19.187 -1.169 -0.784 1.00 0.00 O ATOM 152 CB THR A 12 19.422 -3.878 -0.989 1.00 0.00 C ATOM 153 OG1 THR A 12 20.194 -4.110 -2.157 1.00 0.00 O ATOM 154 CG2 THR A 12 19.150 -5.208 -0.283 1.00 0.00 C ATOM 0 H THR A 12 18.041 -3.099 -3.474 1.00 0.00 H new ATOM 0 HA THR A 12 17.326 -3.511 -0.663 1.00 0.00 H new ATOM 0 HB THR A 12 19.968 -3.218 -0.315 1.00 0.00 H new ATOM 0 HG1 THR A 12 21.045 -4.527 -1.909 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.096 -5.672 -0.005 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.556 -5.029 0.613 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.604 -5.871 -0.954 1.00 0.00 H new ATOM 162 N THR A 13 17.312 -1.028 -2.023 1.00 0.00 N ATOM 163 CA THR A 13 17.342 0.427 -2.094 1.00 0.00 C ATOM 164 C THR A 13 17.515 1.036 -0.708 1.00 0.00 C ATOM 165 O THR A 13 18.398 1.867 -0.491 1.00 0.00 O ATOM 166 CB THR A 13 16.044 0.943 -2.719 1.00 0.00 C ATOM 167 OG1 THR A 13 16.163 2.336 -2.971 1.00 0.00 O ATOM 168 CG2 THR A 13 14.880 0.696 -1.756 1.00 0.00 C ATOM 0 H THR A 13 16.527 -1.460 -2.511 1.00 0.00 H new ATOM 0 HA THR A 13 18.191 0.721 -2.712 1.00 0.00 H new ATOM 0 HB THR A 13 15.857 0.418 -3.656 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.333 2.668 -3.373 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.955 1.064 -2.201 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.789 -0.373 -1.561 1.00 0.00 H new ATOM 0 HG23 THR A 13 15.065 1.221 -0.819 1.00 0.00 H new ATOM 176 N LYS A 14 16.665 0.626 0.226 1.00 0.00 N ATOM 177 CA LYS A 14 16.733 1.148 1.583 1.00 0.00 C ATOM 178 C LYS A 14 17.935 0.569 2.317 1.00 0.00 C ATOM 179 O LYS A 14 18.544 1.237 3.153 1.00 0.00 O ATOM 180 CB LYS A 14 15.446 0.813 2.340 1.00 0.00 C ATOM 181 CG LYS A 14 15.488 1.451 3.731 1.00 0.00 C ATOM 182 CD LYS A 14 14.576 0.676 4.685 1.00 0.00 C ATOM 183 CE LYS A 14 13.117 1.061 4.428 1.00 0.00 C ATOM 184 NZ LYS A 14 12.241 -0.118 4.677 1.00 0.00 N ATOM 0 H LYS A 14 15.927 -0.061 0.070 1.00 0.00 H new ATOM 0 HA LYS A 14 16.844 2.231 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.581 1.179 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.334 -0.268 2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.510 1.451 4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 14 15.169 2.492 3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.710 -0.396 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.844 0.895 5.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.828 1.886 5.078 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.996 1.407 3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.250 0.143 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.512 -0.893 4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.349 -0.428 5.664 1.00 0.00 H new ATOM 198 N ASP A 15 18.285 -0.666 1.985 1.00 0.00 N ATOM 199 CA ASP A 15 19.433 -1.309 2.606 1.00 0.00 C ATOM 200 C ASP A 15 20.700 -0.618 2.132 1.00 0.00 C ATOM 201 O ASP A 15 21.673 -0.478 2.873 1.00 0.00 O ATOM 202 CB ASP A 15 19.476 -2.783 2.216 1.00 0.00 C ATOM 203 CG ASP A 15 19.197 -3.658 3.434 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.509 -3.194 4.328 1.00 0.00 O ATOM 205 OD2 ASP A 15 19.675 -4.780 3.454 1.00 0.00 O ATOM 0 H ASP A 15 17.796 -1.237 1.296 1.00 0.00 H new ATOM 0 HA ASP A 15 19.353 -1.233 3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.738 -2.983 1.439 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.453 -3.028 1.799 1.00 0.00 H new ATOM 210 N LEU A 16 20.656 -0.171 0.885 1.00 0.00 N ATOM 211 CA LEU A 16 21.774 0.535 0.284 1.00 0.00 C ATOM 212 C LEU A 16 22.155 1.722 1.153 1.00 0.00 C ATOM 213 O LEU A 16 23.308 2.150 1.186 1.00 0.00 O ATOM 214 CB LEU A 16 21.370 1.028 -1.105 1.00 0.00 C ATOM 215 CG LEU A 16 22.484 0.716 -2.105 1.00 0.00 C ATOM 216 CD1 LEU A 16 22.409 -0.757 -2.513 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.319 1.596 -3.346 1.00 0.00 C ATOM 0 H LEU A 16 19.852 -0.287 0.268 1.00 0.00 H new ATOM 0 HA LEU A 16 22.627 -0.138 0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.443 0.547 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.180 2.101 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 16 23.450 0.916 -1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.203 -0.978 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 16 22.528 -1.386 -1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.442 -0.958 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.113 1.373 -4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.352 1.397 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.374 2.646 -3.058 1.00 0.00 H new ATOM 229 N LYS A 17 21.156 2.251 1.849 1.00 0.00 N ATOM 230 CA LYS A 17 21.357 3.401 2.723 1.00 0.00 C ATOM 231 C LYS A 17 22.480 3.140 3.716 1.00 0.00 C ATOM 232 O LYS A 17 23.354 3.983 3.919 1.00 0.00 O ATOM 233 CB LYS A 17 20.065 3.695 3.485 1.00 0.00 C ATOM 234 CG LYS A 17 20.231 4.977 4.305 1.00 0.00 C ATOM 235 CD LYS A 17 19.161 5.037 5.402 1.00 0.00 C ATOM 236 CE LYS A 17 18.118 6.096 5.041 1.00 0.00 C ATOM 237 NZ LYS A 17 18.793 7.407 4.835 1.00 0.00 N ATOM 0 H LYS A 17 20.198 1.902 1.825 1.00 0.00 H new ATOM 0 HA LYS A 17 21.630 4.258 2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.236 3.804 2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.821 2.860 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 17 21.225 5.007 4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.147 5.848 3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.683 4.064 5.512 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.621 5.277 6.361 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.585 5.803 4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.377 6.177 5.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.212 8.165 5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 19.724 7.394 5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.915 7.579 3.816 1.00 0.00 H new ATOM 251 N GLU A 18 22.442 1.971 4.334 1.00 0.00 N ATOM 252 CA GLU A 18 23.453 1.601 5.317 1.00 0.00 C ATOM 253 C GLU A 18 24.843 1.612 4.695 1.00 0.00 C ATOM 254 O GLU A 18 25.789 2.152 5.269 1.00 0.00 O ATOM 255 CB GLU A 18 23.151 0.211 5.880 1.00 0.00 C ATOM 256 CG GLU A 18 22.146 0.335 7.025 1.00 0.00 C ATOM 257 CD GLU A 18 21.078 -0.746 6.901 1.00 0.00 C ATOM 258 OE1 GLU A 18 20.173 -0.567 6.102 1.00 0.00 O ATOM 259 OE2 GLU A 18 21.180 -1.736 7.606 1.00 0.00 O ATOM 0 H GLU A 18 21.726 1.263 4.175 1.00 0.00 H new ATOM 0 HA GLU A 18 23.428 2.333 6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.749 -0.431 5.097 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.069 -0.257 6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 18 22.659 0.242 7.982 1.00 0.00 H new ATOM 0 HG3 GLU A 18 21.681 1.321 7.007 1.00 0.00 H new ATOM 266 N LYS A 19 24.959 1.018 3.517 1.00 0.00 N ATOM 267 CA LYS A 19 26.239 0.969 2.823 1.00 0.00 C ATOM 268 C LYS A 19 26.603 2.349 2.294 1.00 0.00 C ATOM 269 O LYS A 19 27.779 2.684 2.154 1.00 0.00 O ATOM 270 CB LYS A 19 26.171 -0.028 1.667 1.00 0.00 C ATOM 271 CG LYS A 19 26.696 -1.386 2.136 1.00 0.00 C ATOM 272 CD LYS A 19 26.535 -2.410 1.013 1.00 0.00 C ATOM 273 CE LYS A 19 25.253 -3.211 1.235 1.00 0.00 C ATOM 274 NZ LYS A 19 24.753 -3.719 -0.072 1.00 0.00 N ATOM 0 H LYS A 19 24.189 0.566 3.024 1.00 0.00 H new ATOM 0 HA LYS A 19 27.006 0.646 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.144 -0.125 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.763 0.333 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.745 -1.304 2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.151 -1.713 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.498 -1.905 0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.395 -3.079 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.444 -4.044 1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 19 24.497 -2.584 1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 23.880 -4.264 0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.555 -2.917 -0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.474 -4.331 -0.505 1.00 0.00 H new ATOM 288 N LYS A 20 25.581 3.147 2.004 1.00 0.00 N ATOM 289 CA LYS A 20 25.797 4.492 1.493 1.00 0.00 C ATOM 290 C LYS A 20 26.331 5.400 2.596 1.00 0.00 C ATOM 291 O LYS A 20 27.137 6.295 2.339 1.00 0.00 O ATOM 292 CB LYS A 20 24.486 5.059 0.947 1.00 0.00 C ATOM 293 CG LYS A 20 24.697 6.515 0.527 1.00 0.00 C ATOM 294 CD LYS A 20 23.400 7.067 -0.065 1.00 0.00 C ATOM 295 CE LYS A 20 22.502 7.579 1.063 1.00 0.00 C ATOM 296 NZ LYS A 20 22.587 9.065 1.125 1.00 0.00 N ATOM 0 H LYS A 20 24.601 2.886 2.114 1.00 0.00 H new ATOM 0 HA LYS A 20 26.532 4.445 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.149 4.469 0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.706 4.997 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.000 7.113 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.501 6.580 -0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.621 7.874 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.885 6.289 -0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.471 7.269 0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.811 7.146 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.977 9.416 1.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.571 9.349 1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.272 9.469 0.220 1.00 0.00 H new ATOM 310 N GLU A 21 25.882 5.161 3.825 1.00 0.00 N ATOM 311 CA GLU A 21 26.331 5.962 4.959 1.00 0.00 C ATOM 312 C GLU A 21 27.819 5.746 5.199 1.00 0.00 C ATOM 313 O GLU A 21 28.543 6.674 5.565 1.00 0.00 O ATOM 314 CB GLU A 21 25.548 5.574 6.215 1.00 0.00 C ATOM 315 CG GLU A 21 25.031 6.837 6.909 1.00 0.00 C ATOM 316 CD GLU A 21 24.435 6.482 8.268 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.083 5.760 9.006 1.00 0.00 O ATOM 318 OE2 GLU A 21 23.339 6.938 8.549 1.00 0.00 O ATOM 0 H GLU A 21 25.214 4.427 4.060 1.00 0.00 H new ATOM 0 HA GLU A 21 26.155 7.014 4.735 1.00 0.00 H new ATOM 0 HB2 GLU A 21 24.713 4.925 5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.187 5.009 6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.845 7.551 7.035 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.277 7.320 6.288 1.00 0.00 H new ATOM 325 N VAL A 22 28.269 4.514 4.989 1.00 0.00 N ATOM 326 CA VAL A 22 29.673 4.178 5.182 1.00 0.00 C ATOM 327 C VAL A 22 30.556 5.030 4.278 1.00 0.00 C ATOM 328 O VAL A 22 31.727 5.264 4.580 1.00 0.00 O ATOM 329 CB VAL A 22 29.899 2.698 4.868 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.353 2.329 5.167 1.00 0.00 C ATOM 331 CG2 VAL A 22 28.966 1.848 5.731 1.00 0.00 C ATOM 0 H VAL A 22 27.684 3.735 4.686 1.00 0.00 H new ATOM 0 HA VAL A 22 29.937 4.376 6.221 1.00 0.00 H new ATOM 0 HB VAL A 22 29.689 2.512 3.815 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.514 1.274 4.943 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.016 2.936 4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.566 2.513 6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.125 0.793 5.509 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.176 2.033 6.785 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.930 2.112 5.516 1.00 0.00 H new ATOM 341 N VAL A 23 29.990 5.488 3.167 1.00 0.00 N ATOM 342 CA VAL A 23 30.738 6.311 2.226 1.00 0.00 C ATOM 343 C VAL A 23 31.525 7.384 2.966 1.00 0.00 C ATOM 344 O VAL A 23 32.474 7.954 2.428 1.00 0.00 O ATOM 345 CB VAL A 23 29.783 6.963 1.226 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.093 8.159 1.882 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.572 7.435 0.002 1.00 0.00 C ATOM 0 H VAL A 23 29.023 5.305 2.898 1.00 0.00 H new ATOM 0 HA VAL A 23 31.438 5.673 1.687 1.00 0.00 H new ATOM 0 HB VAL A 23 29.031 6.238 0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.412 8.623 1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.531 7.822 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.843 8.886 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.892 7.900 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.325 8.160 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.062 6.581 -0.467 1.00 0.00 H new ATOM 357 N GLU A 24 31.129 7.652 4.206 1.00 0.00 N ATOM 358 CA GLU A 24 31.813 8.654 5.010 1.00 0.00 C ATOM 359 C GLU A 24 33.312 8.392 5.011 1.00 0.00 C ATOM 360 O GLU A 24 34.116 9.324 4.979 1.00 0.00 O ATOM 361 CB GLU A 24 31.288 8.622 6.444 1.00 0.00 C ATOM 362 CG GLU A 24 29.931 9.329 6.510 1.00 0.00 C ATOM 363 CD GLU A 24 30.132 10.830 6.683 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.516 11.472 5.719 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.898 11.316 7.777 1.00 0.00 O1- ATOM 0 H GLU A 24 30.346 7.194 4.671 1.00 0.00 H new ATOM 0 HA GLU A 24 31.622 9.637 4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.189 7.591 6.783 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.997 9.111 7.113 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.365 9.132 5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.346 8.934 7.341 1.00 0.00 H new ATOM 372 N GLU A 25 33.682 7.115 5.039 1.00 0.00 N ATOM 373 CA GLU A 25 35.091 6.745 5.033 1.00 0.00 C ATOM 374 C GLU A 25 35.777 7.351 3.817 1.00 0.00 C ATOM 375 O GLU A 25 37.005 7.407 3.745 1.00 0.00 O ATOM 376 CB GLU A 25 35.238 5.222 5.001 1.00 0.00 C ATOM 377 CG GLU A 25 36.674 4.840 5.362 1.00 0.00 C ATOM 378 CD GLU A 25 36.940 3.388 4.978 1.00 0.00 C ATOM 379 OE1 GLU A 25 35.990 2.703 4.638 1.00 0.00 O ATOM 380 OE2 GLU A 25 38.089 2.983 5.032 1.00 0.00 O ATOM 0 H GLU A 25 33.033 6.328 5.066 1.00 0.00 H new ATOM 0 HA GLU A 25 35.559 7.127 5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.541 4.764 5.703 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.988 4.843 4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 25 37.374 5.496 4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.838 4.978 6.431 1.00 0.00 H new ATOM 387 N ALA A 26 34.970 7.807 2.866 1.00 0.00 N ATOM 388 CA ALA A 26 35.503 8.415 1.654 1.00 0.00 C ATOM 389 C ALA A 26 36.404 9.593 2.004 1.00 0.00 C ATOM 390 O ALA A 26 37.297 9.956 1.238 1.00 0.00 O ATOM 391 CB ALA A 26 34.356 8.894 0.761 1.00 0.00 C ATOM 0 H ALA A 26 33.952 7.768 2.910 1.00 0.00 H new ATOM 0 HA ALA A 26 36.089 7.667 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 26 34.763 9.347 -0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 26 33.727 8.046 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.759 9.631 1.299 1.00 0.00 H new ATOM 397 N GLU A 27 36.162 10.188 3.168 1.00 0.00 N ATOM 398 CA GLU A 27 36.955 11.328 3.616 1.00 0.00 C ATOM 399 C GLU A 27 38.312 10.862 4.135 1.00 0.00 C ATOM 400 O GLU A 27 39.281 11.622 4.140 1.00 0.00 O ATOM 401 CB GLU A 27 36.216 12.080 4.726 1.00 0.00 C ATOM 402 CG GLU A 27 34.757 12.308 4.317 1.00 0.00 C ATOM 403 CD GLU A 27 33.888 12.479 5.558 1.00 0.00 C ATOM 404 OE1 GLU A 27 33.806 11.541 6.333 1.00 0.00 O ATOM 405 OE2 GLU A 27 33.319 13.546 5.715 1.00 0.00 O ATOM 0 H GLU A 27 35.427 9.902 3.815 1.00 0.00 H new ATOM 0 HA GLU A 27 37.108 11.995 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 27 36.258 11.510 5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 27 36.703 13.036 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.682 13.193 3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 27 34.400 11.464 3.727 1.00 0.00 H new ATOM 412 N ASN A 28 38.373 9.608 4.570 1.00 0.00 N ATOM 413 CA ASN A 28 39.616 9.047 5.088 1.00 0.00 C ATOM 414 C ASN A 28 40.290 10.026 6.044 1.00 0.00 C ATOM 415 O ASN A 28 41.504 9.974 6.155 1.00 0.00 O ATOM 416 CB ASN A 28 40.563 8.728 3.932 1.00 0.00 C ATOM 417 CG ASN A 28 40.607 9.899 2.959 1.00 0.00 C ATOM 418 OD1 ASN A 28 41.571 10.666 2.952 1.00 0.00 O ATOM 419 ND2 ASN A 28 39.616 10.085 2.131 1.00 0.00 N ATOM 420 OXT ASN A 28 39.583 10.815 6.649 1.00 0.00 O ATOM 0 H ASN A 28 37.582 8.964 4.575 1.00 0.00 H new ATOM 0 HA ASN A 28 39.381 8.131 5.631 1.00 0.00 H new ATOM 0 HB2 ASN A 28 41.563 8.525 4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 28 40.230 7.827 3.416 1.00 0.00 H new ATOM 0 HD21 ASN A 28 39.638 10.867 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 28 38.819 9.449 2.139 1.00 0.00 H new TER 427 ASN A 28