USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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 180:sc= 0.344 USER MOD Set 1.2: A 13 THR OG1 : rot -85:sc= 0.426 USER MOD Single : A 1 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 7 THR OG1 : rot 176:sc= -1.84 USER MOD Single : A 9 SER OG : rot 99:sc= 0.837 USER MOD Single : A 12 THR OG1 : rot -54:sc= 1.07 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.436 (180deg=-1.85!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= -0.0326 (180deg=-1.71!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.29 X(o=-0.29,f=-0.2) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 26.983 -3.130 -12.489 1.00 0.00 C HETATM 2 O ACE A 0 26.576 -3.776 -11.525 1.00 0.00 O HETATM 3 CH3 ACE A 0 27.359 -3.826 -13.793 1.00 0.00 C HETATM 0 H1 ACE A 0 26.735 -3.445 -14.602 1.00 0.00 H new HETATM 0 H2 ACE A 0 28.407 -3.631 -14.020 1.00 0.00 H new HETATM 0 H3 ACE A 0 27.204 -4.900 -13.690 1.00 0.00 H new ATOM 7 N SER A 1 27.121 -1.808 -12.467 1.00 0.00 N ATOM 8 CA SER A 1 26.792 -1.033 -11.276 1.00 0.00 C ATOM 9 C SER A 1 25.528 -0.214 -11.506 1.00 0.00 C ATOM 10 O SER A 1 24.443 -0.590 -11.062 1.00 0.00 O ATOM 11 CB SER A 1 27.948 -0.100 -10.920 1.00 0.00 C ATOM 12 OG SER A 1 27.494 0.875 -9.992 1.00 0.00 O ATOM 0 H SER A 1 27.456 -1.254 -13.255 1.00 0.00 H new ATOM 0 HA SER A 1 26.621 -1.725 -10.452 1.00 0.00 H new ATOM 0 HB2 SER A 1 28.772 -0.670 -10.492 1.00 0.00 H new ATOM 0 HB3 SER A 1 28.329 0.386 -11.818 1.00 0.00 H new ATOM 0 HG SER A 1 28.233 1.475 -9.760 1.00 0.00 H new ATOM 18 N ASP A 2 25.678 0.904 -12.202 1.00 0.00 N ATOM 19 CA ASP A 2 24.541 1.769 -12.487 1.00 0.00 C ATOM 20 C ASP A 2 23.376 0.944 -13.021 1.00 0.00 C ATOM 21 O ASP A 2 22.216 1.209 -12.706 1.00 0.00 O ATOM 22 CB ASP A 2 24.937 2.832 -13.515 1.00 0.00 C ATOM 23 CG ASP A 2 23.747 3.737 -13.818 1.00 0.00 C ATOM 24 OD1 ASP A 2 22.629 3.321 -13.562 1.00 0.00 O ATOM 25 OD2 ASP A 2 23.971 4.834 -14.302 1.00 0.00 O ATOM 0 H ASP A 2 26.568 1.232 -12.577 1.00 0.00 H new ATOM 0 HA ASP A 2 24.234 2.261 -11.564 1.00 0.00 H new ATOM 0 HB2 ASP A 2 25.768 3.426 -13.134 1.00 0.00 H new ATOM 0 HB3 ASP A 2 25.282 2.353 -14.431 1.00 0.00 H new ATOM 30 N ALA A 3 23.697 -0.064 -13.826 1.00 0.00 N ATOM 31 CA ALA A 3 22.671 -0.930 -14.391 1.00 0.00 C ATOM 32 C ALA A 3 21.876 -1.606 -13.278 1.00 0.00 C ATOM 33 O ALA A 3 20.730 -2.008 -13.476 1.00 0.00 O ATOM 34 CB ALA A 3 23.316 -1.992 -15.284 1.00 0.00 C ATOM 0 H ALA A 3 24.651 -0.299 -14.099 1.00 0.00 H new ATOM 0 HA ALA A 3 21.993 -0.322 -14.989 1.00 0.00 H new ATOM 0 HB1 ALA A 3 22.542 -2.635 -15.702 1.00 0.00 H new ATOM 0 HB2 ALA A 3 23.860 -1.505 -16.094 1.00 0.00 H new ATOM 0 HB3 ALA A 3 24.007 -2.593 -14.693 1.00 0.00 H new ATOM 40 N ALA A 4 22.496 -1.726 -12.107 1.00 0.00 N ATOM 41 CA ALA A 4 21.839 -2.353 -10.966 1.00 0.00 C ATOM 42 C ALA A 4 20.486 -1.700 -10.705 1.00 0.00 C ATOM 43 O ALA A 4 19.612 -2.294 -10.073 1.00 0.00 O ATOM 44 CB ALA A 4 22.719 -2.223 -9.722 1.00 0.00 C ATOM 0 H ALA A 4 23.445 -1.400 -11.925 1.00 0.00 H new ATOM 0 HA ALA A 4 21.684 -3.408 -11.192 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.222 -2.694 -8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 4 23.676 -2.714 -9.900 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.888 -1.168 -9.504 1.00 0.00 H new ATOM 50 N VAL A 5 20.318 -0.479 -11.200 1.00 0.00 N ATOM 51 CA VAL A 5 19.068 0.241 -11.019 1.00 0.00 C ATOM 52 C VAL A 5 17.902 -0.696 -11.270 1.00 0.00 C ATOM 53 O VAL A 5 16.895 -0.656 -10.564 1.00 0.00 O ATOM 54 CB VAL A 5 18.998 1.423 -11.985 1.00 0.00 C ATOM 55 CG1 VAL A 5 18.957 0.904 -13.423 1.00 0.00 C ATOM 56 CG2 VAL A 5 17.735 2.238 -11.698 1.00 0.00 C ATOM 0 H VAL A 5 21.029 0.029 -11.727 1.00 0.00 H new ATOM 0 HA VAL A 5 19.018 0.617 -9.997 1.00 0.00 H new ATOM 0 HB VAL A 5 19.876 2.055 -11.854 1.00 0.00 H new ATOM 0 HG11 VAL A 5 18.907 1.747 -14.113 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.856 0.322 -13.626 1.00 0.00 H new ATOM 0 HG13 VAL A 5 18.079 0.273 -13.557 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.683 3.082 -12.386 1.00 0.00 H new ATOM 0 HG22 VAL A 5 16.857 1.607 -11.831 1.00 0.00 H new ATOM 0 HG23 VAL A 5 17.765 2.607 -10.673 1.00 0.00 H new ATOM 66 N ASP A 6 18.060 -1.565 -12.263 1.00 0.00 N ATOM 67 CA ASP A 6 17.019 -2.532 -12.564 1.00 0.00 C ATOM 68 C ASP A 6 16.800 -3.396 -11.335 1.00 0.00 C ATOM 69 O ASP A 6 15.670 -3.737 -10.985 1.00 0.00 O ATOM 70 CB ASP A 6 17.425 -3.406 -13.754 1.00 0.00 C ATOM 71 CG ASP A 6 17.282 -2.620 -15.054 1.00 0.00 C ATOM 72 OD1 ASP A 6 16.332 -1.862 -15.162 1.00 0.00 O ATOM 73 OD2 ASP A 6 18.123 -2.789 -15.921 1.00 0.00 O ATOM 0 H ASP A 6 18.884 -1.618 -12.861 1.00 0.00 H new ATOM 0 HA ASP A 6 16.098 -2.011 -12.827 1.00 0.00 H new ATOM 0 HB2 ASP A 6 18.455 -3.742 -13.634 1.00 0.00 H new ATOM 0 HB3 ASP A 6 16.801 -4.299 -13.789 1.00 0.00 H new ATOM 78 N THR A 7 17.904 -3.715 -10.663 1.00 0.00 N ATOM 79 CA THR A 7 17.847 -4.507 -9.446 1.00 0.00 C ATOM 80 C THR A 7 17.025 -3.767 -8.405 1.00 0.00 C ATOM 81 O THR A 7 16.268 -4.369 -7.645 1.00 0.00 O ATOM 82 CB THR A 7 19.260 -4.745 -8.907 1.00 0.00 C ATOM 83 OG1 THR A 7 20.193 -4.644 -9.973 1.00 0.00 O ATOM 84 CG2 THR A 7 19.344 -6.136 -8.280 1.00 0.00 C ATOM 0 H THR A 7 18.844 -3.436 -10.943 1.00 0.00 H new ATOM 0 HA THR A 7 17.385 -5.469 -9.665 1.00 0.00 H new ATOM 0 HB THR A 7 19.491 -3.997 -8.149 1.00 0.00 H new ATOM 0 HG1 THR A 7 21.103 -4.731 -9.620 1.00 0.00 H new ATOM 0 HG21 THR A 7 20.351 -6.302 -7.897 1.00 0.00 H new ATOM 0 HG22 THR A 7 18.628 -6.210 -7.462 1.00 0.00 H new ATOM 0 HG23 THR A 7 19.113 -6.889 -9.033 1.00 0.00 H new ATOM 92 N SER A 8 17.183 -2.445 -8.387 1.00 0.00 N ATOM 93 CA SER A 8 16.451 -1.612 -7.442 1.00 0.00 C ATOM 94 C SER A 8 14.990 -2.043 -7.381 1.00 0.00 C ATOM 95 O SER A 8 14.273 -1.709 -6.438 1.00 0.00 O ATOM 96 CB SER A 8 16.543 -0.145 -7.865 1.00 0.00 C ATOM 97 OG SER A 8 16.306 0.684 -6.735 1.00 0.00 O ATOM 0 H SER A 8 17.806 -1.933 -9.011 1.00 0.00 H new ATOM 0 HA SER A 8 16.893 -1.729 -6.453 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.527 0.064 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.813 0.067 -8.646 1.00 0.00 H new ATOM 0 HG SER A 8 16.366 1.625 -7.002 1.00 0.00 H new ATOM 103 N SER A 9 14.559 -2.793 -8.391 1.00 0.00 N ATOM 104 CA SER A 9 13.183 -3.272 -8.441 1.00 0.00 C ATOM 105 C SER A 9 12.814 -3.952 -7.127 1.00 0.00 C ATOM 106 O SER A 9 11.713 -3.767 -6.610 1.00 0.00 O ATOM 107 CB SER A 9 13.014 -4.260 -9.594 1.00 0.00 C ATOM 108 OG SER A 9 13.293 -3.601 -10.822 1.00 0.00 O ATOM 0 H SER A 9 15.138 -3.080 -9.180 1.00 0.00 H new ATOM 0 HA SER A 9 12.523 -2.419 -8.599 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.686 -5.108 -9.463 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.998 -4.656 -9.603 1.00 0.00 H new ATOM 0 HG SER A 9 14.210 -3.805 -11.102 1.00 0.00 H new ATOM 114 N GLU A 10 13.746 -4.732 -6.591 1.00 0.00 N ATOM 115 CA GLU A 10 13.512 -5.428 -5.331 1.00 0.00 C ATOM 116 C GLU A 10 13.406 -4.420 -4.192 1.00 0.00 C ATOM 117 O GLU A 10 13.166 -4.786 -3.042 1.00 0.00 O ATOM 118 CB GLU A 10 14.661 -6.400 -5.053 1.00 0.00 C ATOM 119 CG GLU A 10 14.132 -7.624 -4.301 1.00 0.00 C ATOM 120 CD GLU A 10 13.894 -8.774 -5.275 1.00 0.00 C ATOM 121 OE1 GLU A 10 14.867 -9.284 -5.806 1.00 0.00 O ATOM 122 OE2 GLU A 10 12.744 -9.128 -5.474 1.00 0.00 O ATOM 0 H GLU A 10 14.663 -4.898 -7.005 1.00 0.00 H new ATOM 0 HA GLU A 10 12.579 -5.986 -5.403 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.123 -6.709 -5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.434 -5.906 -4.464 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.846 -7.927 -3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.203 -7.373 -3.789 1.00 0.00 H new ATOM 129 N ILE A 11 13.589 -3.148 -4.530 1.00 0.00 N ATOM 130 CA ILE A 11 13.517 -2.079 -3.542 1.00 0.00 C ATOM 131 C ILE A 11 14.603 -2.244 -2.483 1.00 0.00 C ATOM 132 O ILE A 11 14.312 -2.504 -1.315 1.00 0.00 O ATOM 133 CB ILE A 11 12.141 -2.070 -2.874 1.00 0.00 C ATOM 134 CG1 ILE A 11 11.059 -1.867 -3.940 1.00 0.00 C ATOM 135 CG2 ILE A 11 12.076 -0.927 -1.856 1.00 0.00 C ATOM 136 CD1 ILE A 11 10.312 -3.181 -4.170 1.00 0.00 C ATOM 0 H ILE A 11 13.788 -2.833 -5.479 1.00 0.00 H new ATOM 0 HA ILE A 11 13.674 -1.131 -4.056 1.00 0.00 H new ATOM 0 HB ILE A 11 11.977 -3.020 -2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.362 -1.092 -3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.511 -1.526 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.096 -0.920 -1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.847 -1.070 -1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.239 0.023 -2.365 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.543 -3.034 -4.928 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.013 -3.944 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.846 -3.503 -3.238 1.00 0.00 H new ATOM 148 N THR A 12 15.854 -2.084 -2.902 1.00 0.00 N ATOM 149 CA THR A 12 16.982 -2.208 -1.986 1.00 0.00 C ATOM 150 C THR A 12 17.756 -0.897 -1.925 1.00 0.00 C ATOM 151 O THR A 12 18.911 -0.863 -1.499 1.00 0.00 O ATOM 152 CB THR A 12 17.911 -3.336 -2.446 1.00 0.00 C ATOM 153 OG1 THR A 12 19.125 -3.279 -1.711 1.00 0.00 O ATOM 154 CG2 THR A 12 18.206 -3.179 -3.939 1.00 0.00 C ATOM 0 H THR A 12 16.112 -1.869 -3.865 1.00 0.00 H new ATOM 0 HA THR A 12 16.601 -2.442 -0.992 1.00 0.00 H new ATOM 0 HB THR A 12 17.428 -4.298 -2.273 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.515 -2.384 -1.793 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.867 -3.982 -4.266 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.273 -3.226 -4.501 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.688 -2.218 -4.115 1.00 0.00 H new ATOM 162 N THR A 13 17.109 0.182 -2.355 1.00 0.00 N ATOM 163 CA THR A 13 17.741 1.495 -2.346 1.00 0.00 C ATOM 164 C THR A 13 17.874 2.014 -0.919 1.00 0.00 C ATOM 165 O THR A 13 18.935 2.496 -0.522 1.00 0.00 O ATOM 166 CB THR A 13 16.910 2.478 -3.171 1.00 0.00 C ATOM 167 OG1 THR A 13 16.165 1.761 -4.144 1.00 0.00 O ATOM 168 CG2 THR A 13 17.836 3.476 -3.867 1.00 0.00 C ATOM 0 H THR A 13 16.153 0.173 -2.712 1.00 0.00 H new ATOM 0 HA THR A 13 18.736 1.403 -2.782 1.00 0.00 H new ATOM 0 HB THR A 13 16.228 3.019 -2.515 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.720 1.614 -4.938 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.241 4.176 -4.454 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.408 4.025 -3.119 1.00 0.00 H new ATOM 0 HG23 THR A 13 18.520 2.940 -4.525 1.00 0.00 H new ATOM 176 N LYS A 14 16.793 1.912 -0.154 1.00 0.00 N ATOM 177 CA LYS A 14 16.808 2.374 1.227 1.00 0.00 C ATOM 178 C LYS A 14 17.758 1.519 2.052 1.00 0.00 C ATOM 179 O LYS A 14 18.485 2.025 2.907 1.00 0.00 O ATOM 180 CB LYS A 14 15.399 2.307 1.822 1.00 0.00 C ATOM 181 CG LYS A 14 15.418 2.846 3.255 1.00 0.00 C ATOM 182 CD LYS A 14 14.986 4.313 3.254 1.00 0.00 C ATOM 183 CE LYS A 14 15.662 5.044 4.416 1.00 0.00 C ATOM 184 NZ LYS A 14 15.886 4.091 5.540 1.00 0.00 N ATOM 0 H LYS A 14 15.905 1.518 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 14 17.151 3.408 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.708 2.890 1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.039 1.278 1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.749 2.259 3.884 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.418 2.751 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.257 4.782 2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.902 4.384 3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.612 5.468 4.090 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.040 5.875 4.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.969 4.619 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.084 3.432 5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.762 3.556 5.372 1.00 0.00 H new ATOM 198 N ASP A 15 17.762 0.224 1.778 1.00 0.00 N ATOM 199 CA ASP A 15 18.645 -0.689 2.489 1.00 0.00 C ATOM 200 C ASP A 15 20.088 -0.287 2.235 1.00 0.00 C ATOM 201 O ASP A 15 20.944 -0.395 3.104 1.00 0.00 O ATOM 202 CB ASP A 15 18.424 -2.113 1.994 1.00 0.00 C ATOM 203 CG ASP A 15 17.125 -2.671 2.564 1.00 0.00 C ATOM 204 OD1 ASP A 15 17.043 -2.815 3.773 1.00 0.00 O ATOM 205 OD2 ASP A 15 16.227 -2.945 1.784 1.00 0.00 O ATOM 0 H ASP A 15 17.169 -0.217 1.074 1.00 0.00 H new ATOM 0 HA ASP A 15 18.429 -0.642 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.387 -2.126 0.905 1.00 0.00 H new ATOM 0 HB3 ASP A 15 19.261 -2.744 2.292 1.00 0.00 H new ATOM 210 N LEU A 16 20.333 0.185 1.026 1.00 0.00 N ATOM 211 CA LEU A 16 21.661 0.623 0.622 1.00 0.00 C ATOM 212 C LEU A 16 22.207 1.667 1.591 1.00 0.00 C ATOM 213 O LEU A 16 23.419 1.833 1.728 1.00 0.00 O ATOM 214 CB LEU A 16 21.585 1.229 -0.782 1.00 0.00 C ATOM 215 CG LEU A 16 22.915 1.028 -1.523 1.00 0.00 C ATOM 216 CD1 LEU A 16 22.666 1.098 -3.030 1.00 0.00 C ATOM 217 CD2 LEU A 16 23.909 2.126 -1.121 1.00 0.00 C ATOM 0 H LEU A 16 19.623 0.276 0.299 1.00 0.00 H new ATOM 0 HA LEU A 16 22.329 -0.238 0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.775 0.763 -1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.356 2.292 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 16 23.331 0.055 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.607 0.956 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.964 0.316 -3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.249 2.072 -3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 16 24.850 1.977 -1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 16 23.498 3.102 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.086 2.081 -0.046 1.00 0.00 H new ATOM 229 N LYS A 17 21.299 2.393 2.231 1.00 0.00 N ATOM 230 CA LYS A 17 21.689 3.453 3.158 1.00 0.00 C ATOM 231 C LYS A 17 22.742 2.981 4.150 1.00 0.00 C ATOM 232 O LYS A 17 23.614 3.753 4.550 1.00 0.00 O ATOM 233 CB LYS A 17 20.468 3.971 3.919 1.00 0.00 C ATOM 234 CG LYS A 17 20.691 5.439 4.289 1.00 0.00 C ATOM 235 CD LYS A 17 20.408 6.320 3.070 1.00 0.00 C ATOM 236 CE LYS A 17 21.438 7.448 3.000 1.00 0.00 C ATOM 237 NZ LYS A 17 21.168 8.435 4.084 1.00 0.00 N ATOM 0 H LYS A 17 20.292 2.270 2.127 1.00 0.00 H new ATOM 0 HA LYS A 17 22.120 4.258 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.573 3.870 3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.307 3.377 4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.037 5.721 5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.716 5.588 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.447 5.722 2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.403 6.736 3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.444 7.043 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.391 7.938 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.868 9.203 4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.213 8.830 3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.234 7.962 5.008 1.00 0.00 H new ATOM 251 N GLU A 18 22.664 1.722 4.550 1.00 0.00 N ATOM 252 CA GLU A 18 23.639 1.196 5.505 1.00 0.00 C ATOM 253 C GLU A 18 24.998 1.035 4.835 1.00 0.00 C ATOM 254 O GLU A 18 26.037 1.283 5.447 1.00 0.00 O ATOM 255 CB GLU A 18 23.180 -0.146 6.086 1.00 0.00 C ATOM 256 CG GLU A 18 22.629 -1.046 4.979 1.00 0.00 C ATOM 257 CD GLU A 18 23.181 -2.459 5.132 1.00 0.00 C ATOM 258 OE1 GLU A 18 22.858 -3.096 6.122 1.00 0.00 O ATOM 259 OE2 GLU A 18 23.915 -2.888 4.256 1.00 0.00 O ATOM 0 H GLU A 18 21.956 1.056 4.241 1.00 0.00 H new ATOM 0 HA GLU A 18 23.724 1.910 6.324 1.00 0.00 H new ATOM 0 HB2 GLU A 18 24.016 -0.639 6.582 1.00 0.00 H new ATOM 0 HB3 GLU A 18 22.413 0.021 6.843 1.00 0.00 H new ATOM 0 HG2 GLU A 18 21.540 -1.065 5.023 1.00 0.00 H new ATOM 0 HG3 GLU A 18 22.901 -0.644 4.003 1.00 0.00 H new ATOM 266 N LYS A 19 24.979 0.632 3.574 1.00 0.00 N ATOM 267 CA LYS A 19 26.214 0.457 2.820 1.00 0.00 C ATOM 268 C LYS A 19 26.802 1.813 2.445 1.00 0.00 C ATOM 269 O LYS A 19 28.018 1.995 2.443 1.00 0.00 O ATOM 270 CB LYS A 19 25.942 -0.356 1.552 1.00 0.00 C ATOM 271 CG LYS A 19 26.109 -1.848 1.850 1.00 0.00 C ATOM 272 CD LYS A 19 26.052 -2.641 0.541 1.00 0.00 C ATOM 273 CE LYS A 19 25.023 -3.766 0.666 1.00 0.00 C ATOM 274 NZ LYS A 19 23.729 -3.209 1.152 1.00 0.00 N ATOM 0 H LYS A 19 24.128 0.421 3.052 1.00 0.00 H new ATOM 0 HA LYS A 19 26.930 -0.078 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.933 -0.158 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.628 -0.054 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.060 -2.025 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.323 -2.185 2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.785 -1.981 -0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.034 -3.056 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.882 -4.252 -0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.385 -4.528 1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.943 -3.768 0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 23.702 -3.249 2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.638 -2.221 0.841 1.00 0.00 H new ATOM 288 N LYS A 20 25.928 2.764 2.134 1.00 0.00 N ATOM 289 CA LYS A 20 26.368 4.104 1.763 1.00 0.00 C ATOM 290 C LYS A 20 27.067 4.769 2.943 1.00 0.00 C ATOM 291 O LYS A 20 27.957 5.602 2.764 1.00 0.00 O ATOM 292 CB LYS A 20 25.165 4.953 1.335 1.00 0.00 C ATOM 293 CG LYS A 20 25.247 5.267 -0.162 1.00 0.00 C ATOM 294 CD LYS A 20 26.101 6.519 -0.378 1.00 0.00 C ATOM 295 CE LYS A 20 25.932 7.010 -1.818 1.00 0.00 C ATOM 296 NZ LYS A 20 25.285 8.353 -1.814 1.00 0.00 N ATOM 0 H LYS A 20 24.916 2.633 2.131 1.00 0.00 H new ATOM 0 HA LYS A 20 27.066 4.025 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.239 4.421 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.142 5.880 1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.680 4.422 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.247 5.422 -0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.803 7.300 0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.149 6.296 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.903 7.064 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.325 6.304 -2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.170 8.686 -2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.352 8.288 -1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.881 9.024 -1.288 1.00 0.00 H new ATOM 310 N GLU A 21 26.651 4.400 4.150 1.00 0.00 N ATOM 311 CA GLU A 21 27.237 4.970 5.354 1.00 0.00 C ATOM 312 C GLU A 21 28.738 4.696 5.415 1.00 0.00 C ATOM 313 O GLU A 21 29.526 5.594 5.711 1.00 0.00 O ATOM 314 CB GLU A 21 26.558 4.380 6.592 1.00 0.00 C ATOM 315 CG GLU A 21 26.881 5.243 7.813 1.00 0.00 C ATOM 316 CD GLU A 21 26.504 4.500 9.090 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.333 4.501 9.430 1.00 0.00 O ATOM 318 OE2 GLU A 21 27.394 3.943 9.711 1.00 0.00 O ATOM 0 H GLU A 21 25.916 3.714 4.318 1.00 0.00 H new ATOM 0 HA GLU A 21 27.083 6.049 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.479 4.334 6.441 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.900 3.358 6.755 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.943 5.488 7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.337 6.186 7.757 1.00 0.00 H new ATOM 325 N VAL A 22 29.132 3.454 5.143 1.00 0.00 N ATOM 326 CA VAL A 22 30.547 3.097 5.187 1.00 0.00 C ATOM 327 C VAL A 22 31.353 3.935 4.195 1.00 0.00 C ATOM 328 O VAL A 22 32.504 4.282 4.460 1.00 0.00 O ATOM 329 CB VAL A 22 30.733 1.604 4.898 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.581 0.817 5.523 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.753 1.360 3.386 1.00 0.00 C ATOM 0 H VAL A 22 28.504 2.690 4.894 1.00 0.00 H new ATOM 0 HA VAL A 22 30.917 3.307 6.190 1.00 0.00 H new ATOM 0 HB VAL A 22 31.680 1.274 5.326 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.713 -0.245 5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.572 0.980 6.601 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.636 1.155 5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.886 0.296 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.811 1.694 2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.577 1.916 2.939 1.00 0.00 H new ATOM 341 N VAL A 23 30.746 4.261 3.058 1.00 0.00 N ATOM 342 CA VAL A 23 31.426 5.065 2.047 1.00 0.00 C ATOM 343 C VAL A 23 31.826 6.416 2.623 1.00 0.00 C ATOM 344 O VAL A 23 32.770 7.050 2.147 1.00 0.00 O ATOM 345 CB VAL A 23 30.515 5.271 0.834 1.00 0.00 C ATOM 346 CG1 VAL A 23 31.223 6.156 -0.194 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.200 3.914 0.204 1.00 0.00 C ATOM 0 H VAL A 23 29.795 3.985 2.815 1.00 0.00 H new ATOM 0 HA VAL A 23 32.325 4.534 1.733 1.00 0.00 H new ATOM 0 HB VAL A 23 29.590 5.753 1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 23 30.574 6.302 -1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.453 7.122 0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 23 32.148 5.675 -0.513 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.551 4.056 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.127 3.436 -0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.697 3.281 0.935 1.00 0.00 H new ATOM 357 N GLU A 24 31.109 6.853 3.651 1.00 0.00 N ATOM 358 CA GLU A 24 31.409 8.130 4.281 1.00 0.00 C ATOM 359 C GLU A 24 32.883 8.199 4.640 1.00 0.00 C ATOM 360 O GLU A 24 33.519 9.244 4.500 1.00 0.00 O ATOM 361 CB GLU A 24 30.569 8.300 5.544 1.00 0.00 C ATOM 362 CG GLU A 24 30.641 9.754 6.020 1.00 0.00 C ATOM 363 CD GLU A 24 29.313 10.165 6.650 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.296 9.629 6.243 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.333 11.011 7.528 1.00 0.00 O ATOM 0 H GLU A 24 30.324 6.347 4.062 1.00 0.00 H new ATOM 0 HA GLU A 24 31.171 8.930 3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.534 8.024 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.932 7.633 6.326 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.447 9.868 6.745 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.872 10.409 5.180 1.00 0.00 H new ATOM 372 N GLU A 25 33.428 7.074 5.087 1.00 0.00 N ATOM 373 CA GLU A 25 34.837 7.020 5.443 1.00 0.00 C ATOM 374 C GLU A 25 35.665 7.504 4.265 1.00 0.00 C ATOM 375 O GLU A 25 36.852 7.804 4.400 1.00 0.00 O ATOM 376 CB GLU A 25 35.239 5.589 5.807 1.00 0.00 C ATOM 377 CG GLU A 25 34.758 5.269 7.223 1.00 0.00 C ATOM 378 CD GLU A 25 34.059 3.915 7.242 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.753 2.911 7.248 1.00 0.00 O ATOM 380 OE2 GLU A 25 32.839 3.901 7.252 1.00 0.00 O ATOM 0 H GLU A 25 32.921 6.197 5.210 1.00 0.00 H new ATOM 0 HA GLU A 25 35.015 7.660 6.307 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.805 4.886 5.096 1.00 0.00 H new ATOM 0 HB3 GLU A 25 36.321 5.477 5.745 1.00 0.00 H new ATOM 0 HG2 GLU A 25 35.604 5.260 7.910 1.00 0.00 H new ATOM 0 HG3 GLU A 25 34.075 6.045 7.568 1.00 0.00 H new ATOM 387 N ALA A 26 35.019 7.579 3.105 1.00 0.00 N ATOM 388 CA ALA A 26 35.693 8.033 1.894 1.00 0.00 C ATOM 389 C ALA A 26 36.070 9.506 2.018 1.00 0.00 C ATOM 390 O ALA A 26 37.095 9.941 1.495 1.00 0.00 O ATOM 391 CB ALA A 26 34.783 7.836 0.681 1.00 0.00 C ATOM 0 H ALA A 26 34.037 7.333 2.979 1.00 0.00 H new ATOM 0 HA ALA A 26 36.601 7.444 1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.296 8.178 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.537 6.779 0.578 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.866 8.410 0.817 1.00 0.00 H new ATOM 397 N GLU A 27 35.233 10.265 2.718 1.00 0.00 N ATOM 398 CA GLU A 27 35.484 11.689 2.911 1.00 0.00 C ATOM 399 C GLU A 27 36.761 11.895 3.719 1.00 0.00 C ATOM 400 O GLU A 27 37.301 12.999 3.780 1.00 0.00 O ATOM 401 CB GLU A 27 34.307 12.333 3.645 1.00 0.00 C ATOM 402 CG GLU A 27 34.108 13.763 3.139 1.00 0.00 C ATOM 403 CD GLU A 27 33.329 14.576 4.166 1.00 0.00 C ATOM 404 OE1 GLU A 27 32.276 14.121 4.579 1.00 0.00 O ATOM 405 OE2 GLU A 27 33.798 15.644 4.527 1.00 0.00 O ATOM 0 H GLU A 27 34.380 9.921 3.159 1.00 0.00 H new ATOM 0 HA GLU A 27 35.600 12.157 1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 27 33.401 11.749 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 27 34.494 12.339 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.075 14.229 2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.571 13.750 2.190 1.00 0.00 H new ATOM 412 N ASN A 28 37.235 10.821 4.341 1.00 0.00 N ATOM 413 CA ASN A 28 38.449 10.887 5.147 1.00 0.00 C ATOM 414 C ASN A 28 39.676 11.065 4.258 1.00 0.00 C ATOM 415 O ASN A 28 40.589 10.265 4.379 1.00 0.00 O ATOM 416 CB ASN A 28 38.596 9.607 5.968 1.00 0.00 C ATOM 417 CG ASN A 28 39.631 9.810 7.067 1.00 0.00 C ATOM 418 OD1 ASN A 28 40.596 9.052 7.161 1.00 0.00 O ATOM 419 ND2 ASN A 28 39.486 10.797 7.911 1.00 0.00 N ATOM 420 OXT ASN A 28 39.684 11.996 3.472 1.00 0.00 O ATOM 0 H ASN A 28 36.800 9.899 4.303 1.00 0.00 H new ATOM 0 HA ASN A 28 38.373 11.744 5.816 1.00 0.00 H new ATOM 0 HB2 ASN A 28 37.636 9.334 6.407 1.00 0.00 H new ATOM 0 HB3 ASN A 28 38.897 8.783 5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 28 40.174 10.941 8.650 1.00 0.00 H new ATOM 0 HD22 ASN A 28 38.685 11.423 7.830 1.00 0.00 H new TER 427 ASN A 28