USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 180:sc= 0 USER MOD Single : A 8 SER OG : rot -58:sc= 1.27 USER MOD Single : A 9 SER OG : rot -97:sc= 0.0608 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.3! USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -1.32 (180deg=-2.2) USER MOD Single : A 17 LYS NZ :NH3+ -149:sc= -1.26 (180deg=-3.13!) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.425 (180deg=-0.55) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.84! C(o=-1.8!,f=-7.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 16.088 -7.338 16.592 1.00 0.00 C HETATM 2 O ACE A 0 15.451 -6.287 16.542 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.389 -8.662 16.883 1.00 0.00 C HETATM 0 H1 ACE A 0 15.540 -9.345 16.047 1.00 0.00 H new HETATM 0 H2 ACE A 0 15.805 -9.101 17.790 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.322 -8.488 17.021 1.00 0.00 H new ATOM 7 N SER A 1 17.402 -7.398 16.404 1.00 0.00 N ATOM 8 CA SER A 1 18.179 -6.197 16.120 1.00 0.00 C ATOM 9 C SER A 1 18.932 -6.342 14.801 1.00 0.00 C ATOM 10 O SER A 1 18.435 -5.949 13.745 1.00 0.00 O ATOM 11 CB SER A 1 19.174 -5.938 17.251 1.00 0.00 C ATOM 12 OG SER A 1 18.481 -5.414 18.376 1.00 0.00 O ATOM 0 H SER A 1 17.948 -8.259 16.443 1.00 0.00 H new ATOM 0 HA SER A 1 17.491 -5.355 16.041 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.683 -6.863 17.522 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.941 -5.236 16.923 1.00 0.00 H new ATOM 0 HG SER A 1 19.116 -5.249 19.104 1.00 0.00 H new ATOM 18 N ASP A 2 20.132 -6.908 14.869 1.00 0.00 N ATOM 19 CA ASP A 2 20.945 -7.100 13.675 1.00 0.00 C ATOM 20 C ASP A 2 20.111 -7.726 12.562 1.00 0.00 C ATOM 21 O ASP A 2 20.267 -7.390 11.388 1.00 0.00 O ATOM 22 CB ASP A 2 22.136 -8.004 13.996 1.00 0.00 C ATOM 23 CG ASP A 2 22.249 -8.199 15.504 1.00 0.00 C ATOM 24 OD1 ASP A 2 21.595 -9.092 16.017 1.00 0.00 O ATOM 25 OD2 ASP A 2 22.987 -7.450 16.126 1.00 0.00 O ATOM 0 H ASP A 2 20.561 -7.240 15.733 1.00 0.00 H new ATOM 0 HA ASP A 2 21.309 -6.129 13.340 1.00 0.00 H new ATOM 0 HB2 ASP A 2 22.014 -8.969 13.504 1.00 0.00 H new ATOM 0 HB3 ASP A 2 23.054 -7.562 13.608 1.00 0.00 H new ATOM 30 N ALA A 3 19.221 -8.636 12.944 1.00 0.00 N ATOM 31 CA ALA A 3 18.358 -9.306 11.976 1.00 0.00 C ATOM 32 C ALA A 3 17.505 -8.292 11.218 1.00 0.00 C ATOM 33 O ALA A 3 16.911 -8.615 10.190 1.00 0.00 O ATOM 34 CB ALA A 3 17.450 -10.310 12.691 1.00 0.00 C ATOM 0 H ALA A 3 19.078 -8.926 13.911 1.00 0.00 H new ATOM 0 HA ALA A 3 18.990 -9.833 11.261 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.810 -10.805 11.961 1.00 0.00 H new ATOM 0 HB2 ALA A 3 18.061 -11.054 13.201 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.832 -9.786 13.420 1.00 0.00 H new ATOM 40 N ALA A 4 17.446 -7.067 11.733 1.00 0.00 N ATOM 41 CA ALA A 4 16.659 -6.020 11.091 1.00 0.00 C ATOM 42 C ALA A 4 16.929 -5.990 9.593 1.00 0.00 C ATOM 43 O ALA A 4 16.137 -5.446 8.822 1.00 0.00 O ATOM 44 CB ALA A 4 16.997 -4.656 11.696 1.00 0.00 C ATOM 0 H ALA A 4 17.928 -6.777 12.584 1.00 0.00 H new ATOM 0 HA ALA A 4 15.604 -6.238 11.258 1.00 0.00 H new ATOM 0 HB1 ALA A 4 16.402 -3.884 11.208 1.00 0.00 H new ATOM 0 HB2 ALA A 4 16.773 -4.666 12.763 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.056 -4.445 11.549 1.00 0.00 H new ATOM 50 N VAL A 5 18.047 -6.579 9.183 1.00 0.00 N ATOM 51 CA VAL A 5 18.394 -6.608 7.770 1.00 0.00 C ATOM 52 C VAL A 5 17.295 -7.313 6.989 1.00 0.00 C ATOM 53 O VAL A 5 16.921 -6.881 5.898 1.00 0.00 O ATOM 54 CB VAL A 5 19.723 -7.338 7.567 1.00 0.00 C ATOM 55 CG1 VAL A 5 20.770 -6.781 8.535 1.00 0.00 C ATOM 56 CG2 VAL A 5 19.526 -8.834 7.831 1.00 0.00 C ATOM 0 H VAL A 5 18.719 -7.036 9.800 1.00 0.00 H new ATOM 0 HA VAL A 5 18.496 -5.585 7.409 1.00 0.00 H new ATOM 0 HB VAL A 5 20.065 -7.190 6.543 1.00 0.00 H new ATOM 0 HG11 VAL A 5 21.716 -7.303 8.388 1.00 0.00 H new ATOM 0 HG12 VAL A 5 20.910 -5.717 8.347 1.00 0.00 H new ATOM 0 HG13 VAL A 5 20.431 -6.926 9.561 1.00 0.00 H new ATOM 0 HG21 VAL A 5 20.472 -9.357 7.687 1.00 0.00 H new ATOM 0 HG22 VAL A 5 19.183 -8.981 8.855 1.00 0.00 H new ATOM 0 HG23 VAL A 5 18.783 -9.231 7.139 1.00 0.00 H new ATOM 66 N ASP A 6 16.758 -8.382 7.568 1.00 0.00 N ATOM 67 CA ASP A 6 15.677 -9.106 6.920 1.00 0.00 C ATOM 68 C ASP A 6 14.491 -8.168 6.758 1.00 0.00 C ATOM 69 O ASP A 6 13.822 -8.156 5.725 1.00 0.00 O ATOM 70 CB ASP A 6 15.274 -10.323 7.759 1.00 0.00 C ATOM 71 CG ASP A 6 14.479 -11.304 6.904 1.00 0.00 C ATOM 72 OD1 ASP A 6 14.178 -10.963 5.772 1.00 0.00 O ATOM 73 OD2 ASP A 6 14.185 -12.383 7.393 1.00 0.00 O ATOM 0 H ASP A 6 17.049 -8.759 8.470 1.00 0.00 H new ATOM 0 HA ASP A 6 16.007 -9.459 5.943 1.00 0.00 H new ATOM 0 HB2 ASP A 6 16.163 -10.812 8.157 1.00 0.00 H new ATOM 0 HB3 ASP A 6 14.676 -10.005 8.613 1.00 0.00 H new ATOM 78 N THR A 7 14.261 -7.360 7.788 1.00 0.00 N ATOM 79 CA THR A 7 13.183 -6.384 7.766 1.00 0.00 C ATOM 80 C THR A 7 13.418 -5.376 6.649 1.00 0.00 C ATOM 81 O THR A 7 12.481 -4.932 5.987 1.00 0.00 O ATOM 82 CB THR A 7 13.102 -5.659 9.112 1.00 0.00 C ATOM 83 OG1 THR A 7 12.964 -6.615 10.154 1.00 0.00 O ATOM 84 CG2 THR A 7 11.897 -4.717 9.119 1.00 0.00 C ATOM 0 H THR A 7 14.809 -7.364 8.648 1.00 0.00 H new ATOM 0 HA THR A 7 12.241 -6.903 7.586 1.00 0.00 H new ATOM 0 HB THR A 7 14.012 -5.079 9.266 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.914 -6.153 11.017 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.843 -4.203 10.079 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.004 -3.984 8.320 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.984 -5.292 8.964 1.00 0.00 H new ATOM 92 N SER A 8 14.686 -5.018 6.450 1.00 0.00 N ATOM 93 CA SER A 8 15.049 -4.057 5.414 1.00 0.00 C ATOM 94 C SER A 8 14.579 -4.537 4.045 1.00 0.00 C ATOM 95 O SER A 8 14.484 -3.750 3.103 1.00 0.00 O ATOM 96 CB SER A 8 16.564 -3.860 5.391 1.00 0.00 C ATOM 97 OG SER A 8 17.142 -4.759 4.453 1.00 0.00 O ATOM 0 H SER A 8 15.473 -5.377 6.990 1.00 0.00 H new ATOM 0 HA SER A 8 14.561 -3.109 5.642 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.804 -2.832 5.122 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.980 -4.035 6.383 1.00 0.00 H new ATOM 0 HG SER A 8 16.914 -5.680 4.699 1.00 0.00 H new ATOM 103 N SER A 9 14.290 -5.830 3.939 1.00 0.00 N ATOM 104 CA SER A 9 13.834 -6.392 2.674 1.00 0.00 C ATOM 105 C SER A 9 12.575 -5.678 2.194 1.00 0.00 C ATOM 106 O SER A 9 12.390 -5.463 0.996 1.00 0.00 O ATOM 107 CB SER A 9 13.552 -7.886 2.832 1.00 0.00 C ATOM 108 OG SER A 9 12.206 -8.067 3.249 1.00 0.00 O ATOM 0 H SER A 9 14.362 -6.501 4.704 1.00 0.00 H new ATOM 0 HA SER A 9 14.621 -6.253 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.725 -8.403 1.888 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.233 -8.321 3.563 1.00 0.00 H new ATOM 0 HG SER A 9 12.177 -8.172 4.223 1.00 0.00 H new ATOM 114 N GLU A 10 11.713 -5.304 3.137 1.00 0.00 N ATOM 115 CA GLU A 10 10.479 -4.607 2.794 1.00 0.00 C ATOM 116 C GLU A 10 10.793 -3.289 2.097 1.00 0.00 C ATOM 117 O GLU A 10 9.996 -2.787 1.304 1.00 0.00 O ATOM 118 CB GLU A 10 9.661 -4.336 4.060 1.00 0.00 C ATOM 119 CG GLU A 10 8.965 -5.624 4.505 1.00 0.00 C ATOM 120 CD GLU A 10 7.495 -5.589 4.105 1.00 0.00 C ATOM 121 OE1 GLU A 10 7.226 -5.442 2.924 1.00 0.00 O ATOM 122 OE2 GLU A 10 6.658 -5.710 4.984 1.00 0.00 O ATOM 0 H GLU A 10 11.845 -5.470 4.135 1.00 0.00 H new ATOM 0 HA GLU A 10 9.900 -5.237 2.119 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.311 -3.969 4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.922 -3.558 3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.453 -6.486 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.053 -5.740 5.585 1.00 0.00 H new ATOM 129 N ILE A 11 11.963 -2.736 2.397 1.00 0.00 N ATOM 130 CA ILE A 11 12.381 -1.476 1.794 1.00 0.00 C ATOM 131 C ILE A 11 13.889 -1.477 1.551 1.00 0.00 C ATOM 132 O ILE A 11 14.665 -1.029 2.395 1.00 0.00 O ATOM 133 CB ILE A 11 12.004 -0.314 2.715 1.00 0.00 C ATOM 134 CG1 ILE A 11 12.381 1.007 2.044 1.00 0.00 C ATOM 135 CG2 ILE A 11 12.751 -0.446 4.042 1.00 0.00 C ATOM 136 CD1 ILE A 11 11.297 2.049 2.318 1.00 0.00 C ATOM 0 H ILE A 11 12.635 -3.138 3.050 1.00 0.00 H new ATOM 0 HA ILE A 11 11.873 -1.358 0.837 1.00 0.00 H new ATOM 0 HB ILE A 11 10.931 -0.334 2.904 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.341 1.358 2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.496 0.861 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.480 0.383 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.481 -1.388 4.520 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.825 -0.427 3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.567 2.990 1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.346 1.698 1.918 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.204 2.203 3.393 1.00 0.00 H new ATOM 148 N THR A 12 14.295 -1.994 0.394 1.00 0.00 N ATOM 149 CA THR A 12 15.713 -2.062 0.049 1.00 0.00 C ATOM 150 C THR A 12 16.297 -0.672 -0.179 1.00 0.00 C ATOM 151 O THR A 12 17.514 -0.490 -0.129 1.00 0.00 O ATOM 152 CB THR A 12 15.905 -2.910 -1.209 1.00 0.00 C ATOM 153 OG1 THR A 12 15.139 -2.360 -2.271 1.00 0.00 O ATOM 154 CG2 THR A 12 15.449 -4.345 -0.934 1.00 0.00 C ATOM 0 H THR A 12 13.667 -2.370 -0.317 1.00 0.00 H new ATOM 0 HA THR A 12 16.239 -2.521 0.886 1.00 0.00 H new ATOM 0 HB THR A 12 16.959 -2.915 -1.488 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.263 -2.902 -3.078 1.00 0.00 H new ATOM 0 HG21 THR A 12 15.586 -4.949 -1.831 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.040 -4.765 -0.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 14.395 -4.345 -0.655 1.00 0.00 H new ATOM 162 N THR A 13 15.438 0.308 -0.430 1.00 0.00 N ATOM 163 CA THR A 13 15.917 1.665 -0.658 1.00 0.00 C ATOM 164 C THR A 13 16.763 2.124 0.524 1.00 0.00 C ATOM 165 O THR A 13 17.752 2.835 0.353 1.00 0.00 O ATOM 166 CB THR A 13 14.743 2.627 -0.861 1.00 0.00 C ATOM 167 OG1 THR A 13 13.527 1.957 -0.571 1.00 0.00 O ATOM 168 CG2 THR A 13 14.722 3.118 -2.309 1.00 0.00 C ATOM 0 H THR A 13 14.426 0.193 -0.480 1.00 0.00 H new ATOM 0 HA THR A 13 16.527 1.667 -1.561 1.00 0.00 H new ATOM 0 HB THR A 13 14.857 3.481 -0.193 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.776 2.573 -0.699 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.885 3.802 -2.449 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.655 3.636 -2.531 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.611 2.267 -2.980 1.00 0.00 H new ATOM 176 N LYS A 14 16.368 1.707 1.725 1.00 0.00 N ATOM 177 CA LYS A 14 17.102 2.076 2.929 1.00 0.00 C ATOM 178 C LYS A 14 18.397 1.280 3.024 1.00 0.00 C ATOM 179 O LYS A 14 19.430 1.804 3.441 1.00 0.00 O ATOM 180 CB LYS A 14 16.241 1.815 4.171 1.00 0.00 C ATOM 181 CG LYS A 14 17.016 2.210 5.435 1.00 0.00 C ATOM 182 CD LYS A 14 16.816 1.151 6.523 1.00 0.00 C ATOM 183 CE LYS A 14 15.425 1.301 7.143 1.00 0.00 C ATOM 184 NZ LYS A 14 14.438 0.521 6.346 1.00 0.00 N ATOM 0 H LYS A 14 15.551 1.119 1.888 1.00 0.00 H new ATOM 0 HA LYS A 14 17.343 3.138 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.314 2.386 4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.964 0.762 4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.077 2.311 5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.674 3.181 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.929 0.154 6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.581 1.258 7.292 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.435 0.948 8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.138 2.352 7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.672 0.193 6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.042 1.124 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.910 -0.300 5.916 1.00 0.00 H new ATOM 198 N ASP A 15 18.338 0.016 2.627 1.00 0.00 N ATOM 199 CA ASP A 15 19.520 -0.838 2.664 1.00 0.00 C ATOM 200 C ASP A 15 20.646 -0.170 1.897 1.00 0.00 C ATOM 201 O ASP A 15 21.804 -0.187 2.314 1.00 0.00 O ATOM 202 CB ASP A 15 19.202 -2.187 2.023 1.00 0.00 C ATOM 203 CG ASP A 15 19.724 -3.333 2.885 1.00 0.00 C ATOM 204 OD1 ASP A 15 19.928 -3.120 4.068 1.00 0.00 O ATOM 205 OD2 ASP A 15 19.907 -4.412 2.346 1.00 0.00 O ATOM 0 H ASP A 15 17.494 -0.438 2.279 1.00 0.00 H new ATOM 0 HA ASP A 15 19.821 -0.993 3.700 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.125 -2.287 1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 15 19.651 -2.238 1.031 1.00 0.00 H new ATOM 210 N LEU A 16 20.283 0.430 0.775 1.00 0.00 N ATOM 211 CA LEU A 16 21.250 1.121 -0.060 1.00 0.00 C ATOM 212 C LEU A 16 22.012 2.142 0.768 1.00 0.00 C ATOM 213 O LEU A 16 23.170 2.451 0.489 1.00 0.00 O ATOM 214 CB LEU A 16 20.526 1.838 -1.198 1.00 0.00 C ATOM 215 CG LEU A 16 21.384 1.778 -2.464 1.00 0.00 C ATOM 216 CD1 LEU A 16 21.335 0.367 -3.054 1.00 0.00 C ATOM 217 CD2 LEU A 16 20.850 2.779 -3.492 1.00 0.00 C ATOM 0 H LEU A 16 19.326 0.452 0.422 1.00 0.00 H new ATOM 0 HA LEU A 16 21.949 0.392 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.558 1.371 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.333 2.875 -0.925 1.00 0.00 H new ATOM 0 HG LEU A 16 22.414 2.029 -2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.947 0.328 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.718 -0.346 -2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.305 0.113 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.461 2.736 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.819 2.530 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.889 3.785 -3.075 1.00 0.00 H new ATOM 229 N LYS A 17 21.344 2.665 1.786 1.00 0.00 N ATOM 230 CA LYS A 17 21.957 3.662 2.656 1.00 0.00 C ATOM 231 C LYS A 17 23.072 3.034 3.490 1.00 0.00 C ATOM 232 O LYS A 17 24.089 3.670 3.761 1.00 0.00 O ATOM 233 CB LYS A 17 20.888 4.286 3.568 1.00 0.00 C ATOM 234 CG LYS A 17 21.075 3.814 5.014 1.00 0.00 C ATOM 235 CD LYS A 17 19.957 4.384 5.889 1.00 0.00 C ATOM 236 CE LYS A 17 19.933 3.648 7.231 1.00 0.00 C ATOM 237 NZ LYS A 17 20.100 2.184 7.001 1.00 0.00 N ATOM 0 H LYS A 17 20.385 2.419 2.030 1.00 0.00 H new ATOM 0 HA LYS A 17 22.396 4.446 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.952 5.373 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.894 4.011 3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 17 21.064 2.725 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.046 4.137 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.115 5.450 6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.996 4.276 5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.731 4.019 7.875 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.992 3.841 7.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.590 1.656 7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 19.716 1.933 6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.110 1.940 7.036 1.00 0.00 H new ATOM 251 N GLU A 18 22.869 1.787 3.897 1.00 0.00 N ATOM 252 CA GLU A 18 23.860 1.085 4.706 1.00 0.00 C ATOM 253 C GLU A 18 25.150 0.879 3.919 1.00 0.00 C ATOM 254 O GLU A 18 26.246 1.097 4.436 1.00 0.00 O ATOM 255 CB GLU A 18 23.307 -0.269 5.158 1.00 0.00 C ATOM 256 CG GLU A 18 24.380 -1.031 5.942 1.00 0.00 C ATOM 257 CD GLU A 18 24.713 -2.340 5.236 1.00 0.00 C ATOM 258 OE1 GLU A 18 23.864 -3.216 5.228 1.00 0.00 O ATOM 259 OE2 GLU A 18 25.809 -2.446 4.711 1.00 0.00 O ATOM 0 H GLU A 18 22.033 1.243 3.682 1.00 0.00 H new ATOM 0 HA GLU A 18 24.080 1.694 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.424 -0.122 5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 18 22.993 -0.852 4.292 1.00 0.00 H new ATOM 0 HG2 GLU A 18 25.278 -0.420 6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 18 24.028 -1.234 6.953 1.00 0.00 H new ATOM 266 N LYS A 19 25.012 0.466 2.665 1.00 0.00 N ATOM 267 CA LYS A 19 26.177 0.244 1.816 1.00 0.00 C ATOM 268 C LYS A 19 26.829 1.573 1.468 1.00 0.00 C ATOM 269 O LYS A 19 28.053 1.697 1.471 1.00 0.00 O ATOM 270 CB LYS A 19 25.759 -0.481 0.534 1.00 0.00 C ATOM 271 CG LYS A 19 25.128 -1.829 0.888 1.00 0.00 C ATOM 272 CD LYS A 19 24.015 -2.150 -0.113 1.00 0.00 C ATOM 273 CE LYS A 19 23.344 -3.472 0.270 1.00 0.00 C ATOM 274 NZ LYS A 19 21.991 -3.198 0.836 1.00 0.00 N ATOM 0 H LYS A 19 24.115 0.279 2.216 1.00 0.00 H new ATOM 0 HA LYS A 19 26.895 -0.373 2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.049 0.128 -0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.626 -0.632 -0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 19 25.885 -2.613 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.724 -1.799 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.279 -1.346 -0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.426 -2.218 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 19 23.260 -4.116 -0.605 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.954 -4.004 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 21.633 -4.052 1.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.053 -2.421 1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.342 -2.930 0.069 1.00 0.00 H new ATOM 288 N LYS A 20 26.001 2.569 1.180 1.00 0.00 N ATOM 289 CA LYS A 20 26.507 3.891 0.846 1.00 0.00 C ATOM 290 C LYS A 20 27.268 4.467 2.033 1.00 0.00 C ATOM 291 O LYS A 20 28.204 5.248 1.866 1.00 0.00 O ATOM 292 CB LYS A 20 25.345 4.817 0.481 1.00 0.00 C ATOM 293 CG LYS A 20 25.002 4.655 -1.003 1.00 0.00 C ATOM 294 CD LYS A 20 25.826 5.634 -1.847 1.00 0.00 C ATOM 295 CE LYS A 20 25.100 5.902 -3.166 1.00 0.00 C ATOM 296 NZ LYS A 20 26.095 6.226 -4.226 1.00 0.00 N ATOM 0 H LYS A 20 24.984 2.487 1.171 1.00 0.00 H new ATOM 0 HA LYS A 20 27.180 3.809 -0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.474 4.582 1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.613 5.852 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.203 3.632 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.938 4.835 -1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.972 6.567 -1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.816 5.220 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.516 5.028 -3.456 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.399 6.728 -3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.600 6.408 -5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.634 7.072 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.747 5.425 -4.347 1.00 0.00 H new ATOM 310 N GLU A 21 26.856 4.071 3.233 1.00 0.00 N ATOM 311 CA GLU A 21 27.502 4.547 4.447 1.00 0.00 C ATOM 312 C GLU A 21 29.002 4.266 4.405 1.00 0.00 C ATOM 313 O GLU A 21 29.807 5.101 4.810 1.00 0.00 O ATOM 314 CB GLU A 21 26.884 3.865 5.669 1.00 0.00 C ATOM 315 CG GLU A 21 27.500 4.446 6.943 1.00 0.00 C ATOM 316 CD GLU A 21 27.168 3.558 8.136 1.00 0.00 C ATOM 317 OE1 GLU A 21 26.061 3.046 8.178 1.00 0.00 O ATOM 318 OE2 GLU A 21 28.024 3.404 8.991 1.00 0.00 O ATOM 0 H GLU A 21 26.082 3.425 3.389 1.00 0.00 H new ATOM 0 HA GLU A 21 27.350 5.624 4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.804 4.013 5.674 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.058 2.790 5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 21 28.581 4.527 6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.121 5.454 7.113 1.00 0.00 H new ATOM 325 N VAL A 22 29.376 3.089 3.911 1.00 0.00 N ATOM 326 CA VAL A 22 30.790 2.735 3.828 1.00 0.00 C ATOM 327 C VAL A 22 31.585 3.865 3.182 1.00 0.00 C ATOM 328 O VAL A 22 32.732 4.120 3.548 1.00 0.00 O ATOM 329 CB VAL A 22 30.968 1.453 3.011 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.992 0.388 3.512 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.687 1.746 1.536 1.00 0.00 C ATOM 0 H VAL A 22 28.733 2.375 3.568 1.00 0.00 H new ATOM 0 HA VAL A 22 31.162 2.571 4.839 1.00 0.00 H new ATOM 0 HB VAL A 22 31.990 1.091 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.119 -0.525 2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.190 0.179 4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.970 0.750 3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.814 0.834 0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.665 2.108 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.382 2.505 1.177 1.00 0.00 H new ATOM 341 N VAL A 23 30.964 4.538 2.218 1.00 0.00 N ATOM 342 CA VAL A 23 31.617 5.641 1.521 1.00 0.00 C ATOM 343 C VAL A 23 32.022 6.739 2.499 1.00 0.00 C ATOM 344 O VAL A 23 32.941 7.512 2.228 1.00 0.00 O ATOM 345 CB VAL A 23 30.680 6.211 0.453 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.838 7.340 1.052 1.00 0.00 C ATOM 347 CG2 VAL A 23 31.506 6.755 -0.715 1.00 0.00 C ATOM 0 H VAL A 23 30.014 4.340 1.903 1.00 0.00 H new ATOM 0 HA VAL A 23 32.519 5.259 1.043 1.00 0.00 H new ATOM 0 HB VAL A 23 30.020 5.420 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.173 7.742 0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 23 29.246 6.952 1.881 1.00 0.00 H new ATOM 0 HG13 VAL A 23 30.495 8.131 1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 23 30.838 7.161 -1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 23 32.169 7.543 -0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 23 32.100 5.950 -1.147 1.00 0.00 H new ATOM 357 N GLU A 24 31.340 6.802 3.636 1.00 0.00 N ATOM 358 CA GLU A 24 31.658 7.813 4.637 1.00 0.00 C ATOM 359 C GLU A 24 33.155 7.823 4.902 1.00 0.00 C ATOM 360 O GLU A 24 33.757 8.881 5.087 1.00 0.00 O ATOM 361 CB GLU A 24 30.912 7.522 5.936 1.00 0.00 C ATOM 362 CG GLU A 24 30.700 8.826 6.709 1.00 0.00 C ATOM 363 CD GLU A 24 29.381 9.470 6.294 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.345 8.947 6.668 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.428 10.480 5.610 1.00 0.00 O ATOM 0 H GLU A 24 30.575 6.176 3.886 1.00 0.00 H new ATOM 0 HA GLU A 24 31.349 8.788 4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.951 7.056 5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.479 6.816 6.543 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.695 8.627 7.781 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.525 9.511 6.516 1.00 0.00 H new ATOM 372 N GLU A 25 33.754 6.637 4.903 1.00 0.00 N ATOM 373 CA GLU A 25 35.186 6.530 5.127 1.00 0.00 C ATOM 374 C GLU A 25 35.905 7.512 4.218 1.00 0.00 C ATOM 375 O GLU A 25 37.055 7.879 4.459 1.00 0.00 O ATOM 376 CB GLU A 25 35.666 5.107 4.828 1.00 0.00 C ATOM 377 CG GLU A 25 36.973 4.839 5.579 1.00 0.00 C ATOM 378 CD GLU A 25 37.575 3.512 5.129 1.00 0.00 C ATOM 379 OE1 GLU A 25 38.294 3.516 4.143 1.00 0.00 O ATOM 380 OE2 GLU A 25 37.310 2.513 5.777 1.00 0.00 O ATOM 0 H GLU A 25 33.276 5.749 4.753 1.00 0.00 H new ATOM 0 HA GLU A 25 35.404 6.760 6.170 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.907 4.385 5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.818 4.981 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 25 37.679 5.648 5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.786 4.817 6.653 1.00 0.00 H new ATOM 387 N ALA A 26 35.205 7.937 3.170 1.00 0.00 N ATOM 388 CA ALA A 26 35.772 8.887 2.218 1.00 0.00 C ATOM 389 C ALA A 26 35.922 10.262 2.859 1.00 0.00 C ATOM 390 O ALA A 26 36.881 10.984 2.590 1.00 0.00 O ATOM 391 CB ALA A 26 34.877 8.991 0.981 1.00 0.00 C ATOM 0 H ALA A 26 34.252 7.641 2.959 1.00 0.00 H new ATOM 0 HA ALA A 26 36.757 8.528 1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.310 9.702 0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.798 8.013 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.885 9.332 1.277 1.00 0.00 H new ATOM 397 N GLU A 27 34.965 10.615 3.707 1.00 0.00 N ATOM 398 CA GLU A 27 34.994 11.905 4.384 1.00 0.00 C ATOM 399 C GLU A 27 36.271 12.052 5.205 1.00 0.00 C ATOM 400 O GLU A 27 36.751 13.163 5.432 1.00 0.00 O ATOM 401 CB GLU A 27 33.778 12.041 5.301 1.00 0.00 C ATOM 402 CG GLU A 27 33.130 13.410 5.091 1.00 0.00 C ATOM 403 CD GLU A 27 32.569 13.510 3.675 1.00 0.00 C ATOM 404 OE1 GLU A 27 31.440 13.093 3.476 1.00 0.00 O ATOM 405 OE2 GLU A 27 33.277 14.002 2.813 1.00 0.00 O ATOM 0 H GLU A 27 34.163 10.030 3.942 1.00 0.00 H new ATOM 0 HA GLU A 27 34.969 12.690 3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 27 33.059 11.250 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 27 34.080 11.926 6.342 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.332 13.559 5.819 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.864 14.198 5.257 1.00 0.00 H new ATOM 412 N ASN A 28 36.817 10.925 5.646 1.00 0.00 N ATOM 413 CA ASN A 28 38.040 10.940 6.440 1.00 0.00 C ATOM 414 C ASN A 28 38.764 9.603 6.335 1.00 0.00 C ATOM 415 O ASN A 28 38.974 9.151 5.221 1.00 0.00 O ATOM 416 CB ASN A 28 37.708 11.230 7.905 1.00 0.00 C ATOM 417 CG ASN A 28 36.536 10.364 8.355 1.00 0.00 C ATOM 418 OD1 ASN A 28 35.625 10.092 7.571 1.00 0.00 O ATOM 419 ND2 ASN A 28 36.502 9.911 9.578 1.00 0.00 N ATOM 420 OXT ASN A 28 39.096 9.048 7.370 1.00 0.00 O ATOM 0 H ASN A 28 36.436 9.996 5.469 1.00 0.00 H new ATOM 0 HA ASN A 28 38.692 11.724 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 28 38.579 11.032 8.530 1.00 0.00 H new ATOM 0 HB3 ASN A 28 37.461 12.284 8.029 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.721 9.331 9.886 1.00 0.00 H new ATOM 0 HD22 ASN A 28 37.256 10.136 10.227 1.00 0.00 H new TER 427 ASN A 28