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 USER MOD Single : A 7 THR OG1 : rot 104:sc= -2.97! USER MOD Single : A 8 SER OG : rot -178:sc= -0.617 USER MOD Single : A 9 SER OG : rot -108:sc= 1.23 USER MOD Single : A 12 THR OG1 : rot 27:sc= 0.815 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0136) USER MOD Single : A 28 ASN : amide:sc= -0.195 K(o=-0.19,f=-1.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 20.772 -18.848 8.383 1.00 0.00 C HETATM 2 O ACE A 0 21.323 -18.993 7.293 1.00 0.00 O HETATM 3 CH3 ACE A 0 20.554 -20.039 9.311 1.00 0.00 C HETATM 0 H1 ACE A 0 21.068 -19.863 10.256 1.00 0.00 H new HETATM 0 H2 ACE A 0 19.487 -20.165 9.497 1.00 0.00 H new HETATM 0 H3 ACE A 0 20.950 -20.941 8.845 1.00 0.00 H new ATOM 7 N SER A 1 20.334 -17.674 8.826 1.00 0.00 N ATOM 8 CA SER A 1 20.486 -16.458 8.033 1.00 0.00 C ATOM 9 C SER A 1 19.561 -16.487 6.821 1.00 0.00 C ATOM 10 O SER A 1 19.010 -15.461 6.423 1.00 0.00 O ATOM 11 CB SER A 1 21.935 -16.311 7.567 1.00 0.00 C ATOM 12 OG SER A 1 22.150 -14.980 7.118 1.00 0.00 O ATOM 0 H SER A 1 19.873 -17.538 9.726 1.00 0.00 H new ATOM 0 HA SER A 1 20.219 -15.607 8.659 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.618 -16.547 8.384 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.144 -17.017 6.763 1.00 0.00 H new ATOM 0 HG SER A 1 23.078 -14.881 6.820 1.00 0.00 H new ATOM 18 N ASP A 2 19.398 -17.665 6.237 1.00 0.00 N ATOM 19 CA ASP A 2 18.539 -17.816 5.068 1.00 0.00 C ATOM 20 C ASP A 2 17.173 -17.184 5.323 1.00 0.00 C ATOM 21 O ASP A 2 16.571 -16.596 4.425 1.00 0.00 O ATOM 22 CB ASP A 2 18.366 -19.300 4.735 1.00 0.00 C ATOM 23 CG ASP A 2 17.126 -19.502 3.871 1.00 0.00 C ATOM 24 OD1 ASP A 2 16.802 -18.601 3.115 1.00 0.00 O ATOM 25 OD2 ASP A 2 16.519 -20.554 3.978 1.00 0.00 O ATOM 0 H ASP A 2 19.846 -18.527 6.550 1.00 0.00 H new ATOM 0 HA ASP A 2 19.009 -17.309 4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 2 19.248 -19.668 4.211 1.00 0.00 H new ATOM 0 HB3 ASP A 2 18.277 -19.879 5.654 1.00 0.00 H new ATOM 30 N ALA A 3 16.690 -17.311 6.554 1.00 0.00 N ATOM 31 CA ALA A 3 15.394 -16.752 6.922 1.00 0.00 C ATOM 32 C ALA A 3 15.370 -15.240 6.708 1.00 0.00 C ATOM 33 O ALA A 3 14.302 -14.633 6.626 1.00 0.00 O ATOM 34 CB ALA A 3 15.093 -17.067 8.389 1.00 0.00 C ATOM 0 H ALA A 3 17.174 -17.794 7.311 1.00 0.00 H new ATOM 0 HA ALA A 3 14.633 -17.203 6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.124 -16.648 8.660 1.00 0.00 H new ATOM 0 HB2 ALA A 3 15.074 -18.147 8.533 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.867 -16.631 9.021 1.00 0.00 H new ATOM 40 N ALA A 4 16.552 -14.637 6.628 1.00 0.00 N ATOM 41 CA ALA A 4 16.654 -13.193 6.432 1.00 0.00 C ATOM 42 C ALA A 4 15.791 -12.734 5.259 1.00 0.00 C ATOM 43 O ALA A 4 15.431 -11.560 5.163 1.00 0.00 O ATOM 44 CB ALA A 4 18.112 -12.801 6.179 1.00 0.00 C ATOM 0 H ALA A 4 17.447 -15.121 6.695 1.00 0.00 H new ATOM 0 HA ALA A 4 16.295 -12.704 7.337 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.179 -11.723 6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.720 -13.090 7.036 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.476 -13.310 5.287 1.00 0.00 H new ATOM 50 N VAL A 5 15.464 -13.665 4.371 1.00 0.00 N ATOM 51 CA VAL A 5 14.646 -13.346 3.209 1.00 0.00 C ATOM 52 C VAL A 5 13.304 -12.785 3.652 1.00 0.00 C ATOM 53 O VAL A 5 12.781 -11.851 3.044 1.00 0.00 O ATOM 54 CB VAL A 5 14.425 -14.603 2.367 1.00 0.00 C ATOM 55 CG1 VAL A 5 13.492 -15.558 3.112 1.00 0.00 C ATOM 56 CG2 VAL A 5 13.795 -14.214 1.028 1.00 0.00 C ATOM 0 H VAL A 5 15.751 -14.642 4.433 1.00 0.00 H new ATOM 0 HA VAL A 5 15.164 -12.598 2.609 1.00 0.00 H new ATOM 0 HB VAL A 5 15.381 -15.095 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 5 13.334 -16.454 2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 5 13.941 -15.834 4.066 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.535 -15.067 3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 5 13.637 -15.109 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.839 -13.722 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 5 14.460 -13.533 0.497 1.00 0.00 H new ATOM 66 N ASP A 6 12.757 -13.344 4.725 1.00 0.00 N ATOM 67 CA ASP A 6 11.486 -12.861 5.239 1.00 0.00 C ATOM 68 C ASP A 6 11.634 -11.396 5.615 1.00 0.00 C ATOM 69 O ASP A 6 10.744 -10.581 5.372 1.00 0.00 O ATOM 70 CB ASP A 6 11.073 -13.673 6.469 1.00 0.00 C ATOM 71 CG ASP A 6 9.553 -13.719 6.576 1.00 0.00 C ATOM 72 OD1 ASP A 6 8.951 -12.659 6.637 1.00 0.00 O ATOM 73 OD2 ASP A 6 9.012 -14.812 6.598 1.00 0.00 O ATOM 0 H ASP A 6 13.167 -14.119 5.247 1.00 0.00 H new ATOM 0 HA ASP A 6 10.717 -12.972 4.475 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.472 -14.685 6.398 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.496 -13.226 7.369 1.00 0.00 H new ATOM 78 N THR A 7 12.789 -11.071 6.186 1.00 0.00 N ATOM 79 CA THR A 7 13.086 -9.702 6.571 1.00 0.00 C ATOM 80 C THR A 7 13.081 -8.811 5.337 1.00 0.00 C ATOM 81 O THR A 7 12.649 -7.660 5.389 1.00 0.00 O ATOM 82 CB THR A 7 14.453 -9.630 7.256 1.00 0.00 C ATOM 83 OG1 THR A 7 15.018 -10.931 7.313 1.00 0.00 O ATOM 84 CG2 THR A 7 14.292 -9.083 8.677 1.00 0.00 C ATOM 0 H THR A 7 13.532 -11.739 6.391 1.00 0.00 H new ATOM 0 HA THR A 7 12.324 -9.357 7.270 1.00 0.00 H new ATOM 0 HB THR A 7 15.108 -8.969 6.688 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.718 -11.014 6.632 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.268 -9.034 9.161 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.857 -8.085 8.635 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.637 -9.741 9.248 1.00 0.00 H new ATOM 92 N SER A 8 13.567 -9.357 4.222 1.00 0.00 N ATOM 93 CA SER A 8 13.611 -8.597 2.978 1.00 0.00 C ATOM 94 C SER A 8 12.324 -7.803 2.800 1.00 0.00 C ATOM 95 O SER A 8 12.297 -6.789 2.102 1.00 0.00 O ATOM 96 CB SER A 8 13.802 -9.539 1.788 1.00 0.00 C ATOM 97 OG SER A 8 14.919 -10.383 2.032 1.00 0.00 O ATOM 0 H SER A 8 13.930 -10.308 4.156 1.00 0.00 H new ATOM 0 HA SER A 8 14.453 -7.906 3.025 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.905 -10.139 1.637 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.959 -8.964 0.876 1.00 0.00 H new ATOM 0 HG SER A 8 15.063 -10.967 1.258 1.00 0.00 H new ATOM 103 N SER A 9 11.258 -8.269 3.441 1.00 0.00 N ATOM 104 CA SER A 9 9.970 -7.594 3.353 1.00 0.00 C ATOM 105 C SER A 9 10.111 -6.129 3.755 1.00 0.00 C ATOM 106 O SER A 9 9.434 -5.257 3.211 1.00 0.00 O ATOM 107 CB SER A 9 8.956 -8.281 4.266 1.00 0.00 C ATOM 108 OG SER A 9 9.516 -8.422 5.566 1.00 0.00 O ATOM 0 H SER A 9 11.260 -9.106 4.024 1.00 0.00 H new ATOM 0 HA SER A 9 9.620 -7.647 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.038 -7.696 4.314 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.690 -9.259 3.864 1.00 0.00 H new ATOM 0 HG SER A 9 9.736 -9.363 5.727 1.00 0.00 H new ATOM 114 N GLU A 10 10.998 -5.869 4.708 1.00 0.00 N ATOM 115 CA GLU A 10 11.227 -4.507 5.176 1.00 0.00 C ATOM 116 C GLU A 10 11.689 -3.618 4.025 1.00 0.00 C ATOM 117 O GLU A 10 11.647 -2.394 4.126 1.00 0.00 O ATOM 118 CB GLU A 10 12.285 -4.510 6.281 1.00 0.00 C ATOM 119 CG GLU A 10 12.340 -3.132 6.946 1.00 0.00 C ATOM 120 CD GLU A 10 12.734 -3.278 8.413 1.00 0.00 C ATOM 121 OE1 GLU A 10 13.883 -3.601 8.667 1.00 0.00 O ATOM 122 OE2 GLU A 10 11.882 -3.063 9.259 1.00 0.00 O ATOM 0 H GLU A 10 11.567 -6.578 5.170 1.00 0.00 H new ATOM 0 HA GLU A 10 10.291 -4.112 5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.048 -5.273 7.022 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.260 -4.762 5.864 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.060 -2.498 6.429 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.369 -2.642 6.868 1.00 0.00 H new ATOM 129 N ILE A 11 12.128 -4.255 2.939 1.00 0.00 N ATOM 130 CA ILE A 11 12.606 -3.542 1.753 1.00 0.00 C ATOM 131 C ILE A 11 14.120 -3.375 1.803 1.00 0.00 C ATOM 132 O ILE A 11 14.708 -3.258 2.879 1.00 0.00 O ATOM 133 CB ILE A 11 11.936 -2.165 1.621 1.00 0.00 C ATOM 134 CG1 ILE A 11 11.785 -1.826 0.135 1.00 0.00 C ATOM 135 CG2 ILE A 11 12.797 -1.087 2.293 1.00 0.00 C ATOM 136 CD1 ILE A 11 10.607 -2.605 -0.455 1.00 0.00 C ATOM 0 H ILE A 11 12.163 -5.271 2.856 1.00 0.00 H new ATOM 0 HA ILE A 11 12.340 -4.139 0.881 1.00 0.00 H new ATOM 0 HB ILE A 11 10.960 -2.195 2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.624 -0.755 0.011 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.702 -2.074 -0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.310 -0.117 2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.917 -1.324 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.776 -1.053 1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.503 -2.361 -1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.786 -3.674 -0.345 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.692 -2.335 0.072 1.00 0.00 H new ATOM 148 N THR A 12 14.744 -3.363 0.631 1.00 0.00 N ATOM 149 CA THR A 12 16.190 -3.208 0.552 1.00 0.00 C ATOM 150 C THR A 12 16.550 -1.809 0.066 1.00 0.00 C ATOM 151 O THR A 12 17.712 -1.523 -0.223 1.00 0.00 O ATOM 152 CB THR A 12 16.778 -4.251 -0.401 1.00 0.00 C ATOM 153 OG1 THR A 12 18.001 -3.765 -0.935 1.00 0.00 O ATOM 154 CG2 THR A 12 15.791 -4.521 -1.539 1.00 0.00 C ATOM 0 H THR A 12 14.276 -3.458 -0.270 1.00 0.00 H new ATOM 0 HA THR A 12 16.608 -3.354 1.548 1.00 0.00 H new ATOM 0 HB THR A 12 16.962 -5.178 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.404 -3.132 -0.305 1.00 0.00 H new ATOM 0 HG21 THR A 12 16.211 -5.264 -2.217 1.00 0.00 H new ATOM 0 HG22 THR A 12 14.854 -4.895 -1.127 1.00 0.00 H new ATOM 0 HG23 THR A 12 15.604 -3.597 -2.085 1.00 0.00 H new ATOM 162 N THR A 13 15.547 -0.939 -0.021 1.00 0.00 N ATOM 163 CA THR A 13 15.777 0.428 -0.473 1.00 0.00 C ATOM 164 C THR A 13 16.596 1.196 0.558 1.00 0.00 C ATOM 165 O THR A 13 17.667 1.721 0.249 1.00 0.00 O ATOM 166 CB THR A 13 14.444 1.142 -0.705 1.00 0.00 C ATOM 167 OG1 THR A 13 13.606 0.327 -1.512 1.00 0.00 O ATOM 168 CG2 THR A 13 14.696 2.475 -1.410 1.00 0.00 C ATOM 0 H THR A 13 14.578 -1.154 0.213 1.00 0.00 H new ATOM 0 HA THR A 13 16.330 0.391 -1.412 1.00 0.00 H new ATOM 0 HB THR A 13 13.957 1.326 0.253 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.751 0.782 -1.660 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.747 2.984 -1.576 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.339 3.099 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 13 15.182 2.293 -2.368 1.00 0.00 H new ATOM 176 N LYS A 14 16.089 1.256 1.786 1.00 0.00 N ATOM 177 CA LYS A 14 16.790 1.960 2.850 1.00 0.00 C ATOM 178 C LYS A 14 18.085 1.234 3.190 1.00 0.00 C ATOM 179 O LYS A 14 19.091 1.861 3.522 1.00 0.00 O ATOM 180 CB LYS A 14 15.906 2.054 4.097 1.00 0.00 C ATOM 181 CG LYS A 14 15.230 3.426 4.144 1.00 0.00 C ATOM 182 CD LYS A 14 16.210 4.463 4.698 1.00 0.00 C ATOM 183 CE LYS A 14 15.584 5.856 4.612 1.00 0.00 C ATOM 184 NZ LYS A 14 15.676 6.524 5.940 1.00 0.00 N ATOM 0 H LYS A 14 15.205 0.830 2.065 1.00 0.00 H new ATOM 0 HA LYS A 14 17.024 2.968 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.153 1.266 4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.507 1.902 4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.904 3.716 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.339 3.382 4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.458 4.228 5.733 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.142 4.436 4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.098 6.451 3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.542 5.780 4.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.251 7.471 5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.167 5.958 6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.675 6.609 6.217 1.00 0.00 H new ATOM 198 N ASP A 15 18.057 -0.090 3.090 1.00 0.00 N ATOM 199 CA ASP A 15 19.243 -0.887 3.374 1.00 0.00 C ATOM 200 C ASP A 15 20.358 -0.498 2.418 1.00 0.00 C ATOM 201 O ASP A 15 21.534 -0.491 2.783 1.00 0.00 O ATOM 202 CB ASP A 15 18.926 -2.369 3.218 1.00 0.00 C ATOM 203 CG ASP A 15 19.417 -3.141 4.437 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.747 -3.088 5.455 1.00 0.00 O ATOM 205 OD2 ASP A 15 20.456 -3.772 4.335 1.00 0.00 O ATOM 0 H ASP A 15 17.235 -0.629 2.817 1.00 0.00 H new ATOM 0 HA ASP A 15 19.562 -0.699 4.399 1.00 0.00 H new ATOM 0 HB2 ASP A 15 17.852 -2.508 3.098 1.00 0.00 H new ATOM 0 HB3 ASP A 15 19.400 -2.757 2.317 1.00 0.00 H new ATOM 210 N LEU A 16 19.974 -0.153 1.194 1.00 0.00 N ATOM 211 CA LEU A 16 20.944 0.262 0.197 1.00 0.00 C ATOM 212 C LEU A 16 21.774 1.395 0.773 1.00 0.00 C ATOM 213 O LEU A 16 22.941 1.578 0.425 1.00 0.00 O ATOM 214 CB LEU A 16 20.224 0.739 -1.069 1.00 0.00 C ATOM 215 CG LEU A 16 20.711 -0.067 -2.274 1.00 0.00 C ATOM 216 CD1 LEU A 16 19.808 0.217 -3.477 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.147 0.337 -2.614 1.00 0.00 C ATOM 0 H LEU A 16 19.006 -0.153 0.874 1.00 0.00 H new ATOM 0 HA LEU A 16 21.588 -0.578 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.147 0.622 -0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.414 1.800 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 16 20.678 -1.130 -2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.155 -0.357 -4.336 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.784 -0.069 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.842 1.280 -3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.493 -0.238 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.179 1.400 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.793 0.137 -1.759 1.00 0.00 H new ATOM 229 N LYS A 17 21.148 2.148 1.671 1.00 0.00 N ATOM 230 CA LYS A 17 21.814 3.269 2.321 1.00 0.00 C ATOM 231 C LYS A 17 23.100 2.802 2.992 1.00 0.00 C ATOM 232 O LYS A 17 24.075 3.550 3.072 1.00 0.00 O ATOM 233 CB LYS A 17 20.888 3.899 3.361 1.00 0.00 C ATOM 234 CG LYS A 17 21.474 5.237 3.815 1.00 0.00 C ATOM 235 CD LYS A 17 21.301 5.389 5.329 1.00 0.00 C ATOM 236 CE LYS A 17 21.907 6.719 5.781 1.00 0.00 C ATOM 237 NZ LYS A 17 20.844 7.571 6.382 1.00 0.00 N ATOM 0 H LYS A 17 20.182 2.002 1.964 1.00 0.00 H new ATOM 0 HA LYS A 17 22.060 4.014 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.895 4.049 2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.773 3.231 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.531 5.290 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.976 6.057 3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.243 5.352 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 17 21.787 4.561 5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.700 6.541 6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 17 22.362 7.231 4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.256 8.475 6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.102 7.751 5.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 20.430 7.083 7.202 1.00 0.00 H new ATOM 251 N GLU A 18 23.096 1.562 3.470 1.00 0.00 N ATOM 252 CA GLU A 18 24.274 1.010 4.128 1.00 0.00 C ATOM 253 C GLU A 18 25.480 1.131 3.209 1.00 0.00 C ATOM 254 O GLU A 18 26.588 1.429 3.655 1.00 0.00 O ATOM 255 CB GLU A 18 24.042 -0.460 4.483 1.00 0.00 C ATOM 256 CG GLU A 18 23.229 -0.555 5.775 1.00 0.00 C ATOM 257 CD GLU A 18 22.063 -1.520 5.592 1.00 0.00 C ATOM 258 OE1 GLU A 18 22.205 -2.450 4.815 1.00 0.00 O ATOM 259 OE2 GLU A 18 21.044 -1.317 6.231 1.00 0.00 O ATOM 0 H GLU A 18 22.300 0.927 3.415 1.00 0.00 H new ATOM 0 HA GLU A 18 24.460 1.570 5.045 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.514 -0.961 3.672 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.998 -0.970 4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 18 23.867 -0.894 6.591 1.00 0.00 H new ATOM 0 HG3 GLU A 18 22.855 0.431 6.052 1.00 0.00 H new ATOM 266 N LYS A 19 25.252 0.913 1.918 1.00 0.00 N ATOM 267 CA LYS A 19 26.324 1.018 0.939 1.00 0.00 C ATOM 268 C LYS A 19 26.789 2.464 0.839 1.00 0.00 C ATOM 269 O LYS A 19 27.970 2.737 0.626 1.00 0.00 O ATOM 270 CB LYS A 19 25.837 0.531 -0.428 1.00 0.00 C ATOM 271 CG LYS A 19 27.001 0.545 -1.420 1.00 0.00 C ATOM 272 CD LYS A 19 26.459 0.751 -2.836 1.00 0.00 C ATOM 273 CE LYS A 19 27.543 0.402 -3.856 1.00 0.00 C ATOM 274 NZ LYS A 19 27.702 1.528 -4.818 1.00 0.00 N ATOM 0 H LYS A 19 24.342 0.665 1.529 1.00 0.00 H new ATOM 0 HA LYS A 19 27.159 0.394 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.430 -0.477 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.031 1.171 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.700 1.342 -1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.553 -0.393 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.581 0.125 -2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.141 1.785 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.487 0.209 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.275 -0.510 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.439 1.290 -5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.802 1.692 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.976 2.389 -4.303 1.00 0.00 H new ATOM 288 N LYS A 20 25.850 3.391 1.013 1.00 0.00 N ATOM 289 CA LYS A 20 26.173 4.811 0.960 1.00 0.00 C ATOM 290 C LYS A 20 26.979 5.191 2.194 1.00 0.00 C ATOM 291 O LYS A 20 27.898 6.008 2.127 1.00 0.00 O ATOM 292 CB LYS A 20 24.888 5.643 0.909 1.00 0.00 C ATOM 293 CG LYS A 20 24.642 6.127 -0.522 1.00 0.00 C ATOM 294 CD LYS A 20 24.198 4.950 -1.393 1.00 0.00 C ATOM 295 CE LYS A 20 22.798 5.224 -1.950 1.00 0.00 C ATOM 296 NZ LYS A 20 22.873 6.299 -2.979 1.00 0.00 N ATOM 0 H LYS A 20 24.867 3.185 1.191 1.00 0.00 H new ATOM 0 HA LYS A 20 26.759 5.011 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.043 5.046 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.969 6.496 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.878 6.905 -0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.551 6.570 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.904 4.803 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.194 4.031 -0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.385 4.315 -2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.127 5.523 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.952 6.391 -3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.119 7.200 -2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.600 6.057 -3.682 1.00 0.00 H new ATOM 310 N GLU A 21 26.629 4.578 3.320 1.00 0.00 N ATOM 311 CA GLU A 21 27.324 4.840 4.572 1.00 0.00 C ATOM 312 C GLU A 21 28.819 4.602 4.402 1.00 0.00 C ATOM 313 O GLU A 21 29.640 5.291 5.004 1.00 0.00 O ATOM 314 CB GLU A 21 26.784 3.922 5.669 1.00 0.00 C ATOM 315 CG GLU A 21 25.404 4.411 6.115 1.00 0.00 C ATOM 316 CD GLU A 21 24.901 3.556 7.272 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.278 3.835 8.398 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.146 2.632 7.016 1.00 0.00 O ATOM 0 H GLU A 21 25.871 3.899 3.390 1.00 0.00 H new ATOM 0 HA GLU A 21 27.157 5.879 4.854 1.00 0.00 H new ATOM 0 HB2 GLU A 21 26.716 2.899 5.300 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.468 3.911 6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.460 5.456 6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.703 4.360 5.282 1.00 0.00 H new ATOM 325 N VAL A 22 29.164 3.621 3.572 1.00 0.00 N ATOM 326 CA VAL A 22 30.564 3.302 3.328 1.00 0.00 C ATOM 327 C VAL A 22 31.303 4.534 2.813 1.00 0.00 C ATOM 328 O VAL A 22 32.476 4.742 3.124 1.00 0.00 O ATOM 329 CB VAL A 22 30.664 2.143 2.319 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.433 2.579 1.067 1.00 0.00 C ATOM 331 CG2 VAL A 22 31.394 0.965 2.970 1.00 0.00 C ATOM 0 H VAL A 22 28.499 3.039 3.062 1.00 0.00 H new ATOM 0 HA VAL A 22 31.031 2.992 4.263 1.00 0.00 H new ATOM 0 HB VAL A 22 29.656 1.848 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.492 1.745 0.367 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.915 3.413 0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.440 2.889 1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.466 0.143 2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.395 1.277 3.267 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.841 0.635 3.850 1.00 0.00 H new ATOM 341 N VAL A 23 30.609 5.350 2.027 1.00 0.00 N ATOM 342 CA VAL A 23 31.211 6.559 1.479 1.00 0.00 C ATOM 343 C VAL A 23 31.686 7.477 2.600 1.00 0.00 C ATOM 344 O VAL A 23 32.538 8.342 2.387 1.00 0.00 O ATOM 345 CB VAL A 23 30.196 7.296 0.602 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.880 8.471 -0.101 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.633 6.333 -0.448 1.00 0.00 C ATOM 0 H VAL A 23 29.637 5.198 1.757 1.00 0.00 H new ATOM 0 HA VAL A 23 32.071 6.273 0.874 1.00 0.00 H new ATOM 0 HB VAL A 23 29.385 7.670 1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 23 30.155 8.994 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.280 9.158 0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.693 8.099 -0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.910 6.858 -1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.445 5.958 -1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.142 5.497 0.051 1.00 0.00 H new ATOM 357 N GLU A 24 31.136 7.286 3.795 1.00 0.00 N ATOM 358 CA GLU A 24 31.518 8.107 4.939 1.00 0.00 C ATOM 359 C GLU A 24 33.024 8.051 5.152 1.00 0.00 C ATOM 360 O GLU A 24 33.651 9.051 5.503 1.00 0.00 O ATOM 361 CB GLU A 24 30.813 7.611 6.200 1.00 0.00 C ATOM 362 CG GLU A 24 29.325 7.959 6.125 1.00 0.00 C ATOM 363 CD GLU A 24 28.542 7.107 7.117 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.300 5.950 6.814 1.00 0.00 O ATOM 365 OE2 GLU A 24 28.192 7.625 8.166 1.00 0.00 O ATOM 0 H GLU A 24 30.431 6.577 3.996 1.00 0.00 H new ATOM 0 HA GLU A 24 31.222 9.136 4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.940 6.533 6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.260 8.068 7.083 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.178 9.016 6.345 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.954 7.790 5.114 1.00 0.00 H new ATOM 372 N GLU A 25 33.599 6.875 4.932 1.00 0.00 N ATOM 373 CA GLU A 25 35.034 6.697 5.095 1.00 0.00 C ATOM 374 C GLU A 25 35.780 7.657 4.180 1.00 0.00 C ATOM 375 O GLU A 25 36.981 7.877 4.334 1.00 0.00 O ATOM 376 CB GLU A 25 35.425 5.257 4.763 1.00 0.00 C ATOM 377 CG GLU A 25 34.646 4.297 5.663 1.00 0.00 C ATOM 378 CD GLU A 25 35.069 4.482 7.117 1.00 0.00 C ATOM 379 OE1 GLU A 25 36.038 3.857 7.515 1.00 0.00 O ATOM 380 OE2 GLU A 25 34.419 5.249 7.810 1.00 0.00 O ATOM 0 H GLU A 25 33.096 6.036 4.642 1.00 0.00 H new ATOM 0 HA GLU A 25 35.301 6.907 6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 25 35.213 5.043 3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 25 36.497 5.118 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 25 33.576 4.478 5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 25 34.826 3.268 5.352 1.00 0.00 H new ATOM 387 N ALA A 26 35.052 8.226 3.226 1.00 0.00 N ATOM 388 CA ALA A 26 35.644 9.166 2.284 1.00 0.00 C ATOM 389 C ALA A 26 36.283 10.336 3.026 1.00 0.00 C ATOM 390 O ALA A 26 37.259 10.922 2.559 1.00 0.00 O ATOM 391 CB ALA A 26 34.574 9.690 1.327 1.00 0.00 C ATOM 0 H ALA A 26 34.057 8.054 3.085 1.00 0.00 H new ATOM 0 HA ALA A 26 36.415 8.645 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.025 10.392 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.139 8.856 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.794 10.196 1.896 1.00 0.00 H new ATOM 397 N GLU A 27 35.726 10.667 4.186 1.00 0.00 N ATOM 398 CA GLU A 27 36.249 11.767 4.987 1.00 0.00 C ATOM 399 C GLU A 27 37.581 11.378 5.620 1.00 0.00 C ATOM 400 O GLU A 27 38.448 12.225 5.839 1.00 0.00 O ATOM 401 CB GLU A 27 35.246 12.134 6.085 1.00 0.00 C ATOM 402 CG GLU A 27 34.816 13.594 5.924 1.00 0.00 C ATOM 403 CD GLU A 27 34.163 13.797 4.562 1.00 0.00 C ATOM 404 OE1 GLU A 27 33.395 12.938 4.160 1.00 0.00 O ATOM 405 OE2 GLU A 27 34.439 14.810 3.941 1.00 0.00 O ATOM 0 H GLU A 27 34.918 10.193 4.590 1.00 0.00 H new ATOM 0 HA GLU A 27 36.406 12.627 4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 27 34.376 11.480 6.029 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.695 11.983 7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.118 13.866 6.716 1.00 0.00 H new ATOM 0 HG3 GLU A 27 35.681 14.250 6.023 1.00 0.00 H new ATOM 412 N ASN A 28 37.736 10.091 5.911 1.00 0.00 N ATOM 413 CA ASN A 28 38.965 9.594 6.521 1.00 0.00 C ATOM 414 C ASN A 28 39.330 10.428 7.745 1.00 0.00 C ATOM 415 O ASN A 28 40.267 10.057 8.431 1.00 0.00 O ATOM 416 CB ASN A 28 40.110 9.640 5.508 1.00 0.00 C ATOM 417 CG ASN A 28 41.281 8.799 6.007 1.00 0.00 C ATOM 418 OD1 ASN A 28 41.080 7.808 6.708 1.00 0.00 O ATOM 419 ND2 ASN A 28 42.501 9.138 5.686 1.00 0.00 N ATOM 420 OXT ASN A 28 38.666 11.424 7.976 1.00 0.00 O ATOM 0 H ASN A 28 37.030 9.376 5.736 1.00 0.00 H new ATOM 0 HA ASN A 28 38.801 8.563 6.833 1.00 0.00 H new ATOM 0 HB2 ASN A 28 39.768 9.266 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 28 40.430 10.671 5.355 1.00 0.00 H new ATOM 0 HD21 ASN A 28 43.289 8.581 6.017 1.00 0.00 H new ATOM 0 HD22 ASN A 28 42.666 9.960 5.105 1.00 0.00 H new TER 427 ASN A 28