USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 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 LYS N :NH3+ -126:sc= 0.137 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0701 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 12:sc= 0.0972 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.97 K(o=-3,f=-8!) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.012 (180deg=-0.257) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.742 11.120 0.015 1.00 0.00 N ATOM 2 CA LYS A 1 -8.730 12.409 0.686 1.00 0.00 C ATOM 3 C LYS A 1 -8.451 12.201 2.176 1.00 0.00 C ATOM 4 O LYS A 1 -8.342 11.066 2.638 1.00 0.00 O ATOM 5 CB LYS A 1 -10.025 13.173 0.403 1.00 0.00 C ATOM 6 CG LYS A 1 -9.751 14.668 0.223 1.00 0.00 C ATOM 7 CD LYS A 1 -9.664 15.034 -1.260 1.00 0.00 C ATOM 8 CE LYS A 1 -9.175 16.473 -1.441 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.665 17.029 -2.723 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.076 11.138 -0.783 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.459 10.377 0.685 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.700 10.921 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.927 13.034 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.497 12.775 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.726 13.024 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.543 15.246 0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.819 14.933 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.986 14.349 -1.768 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.643 14.917 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.525 17.089 -0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.086 16.499 -1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.324 18.006 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.310 16.450 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.705 17.022 -2.729 1.00 0.00 H new ATOM 19 N SER A 2 -8.343 13.314 2.886 1.00 0.00 N ATOM 20 CA SER A 2 -8.079 13.268 4.314 1.00 0.00 C ATOM 21 C SER A 2 -6.650 12.784 4.567 1.00 0.00 C ATOM 22 O SER A 2 -5.844 13.499 5.159 1.00 0.00 O ATOM 23 CB SER A 2 -9.082 12.362 5.031 1.00 0.00 C ATOM 24 OG SER A 2 -10.429 12.696 4.709 1.00 0.00 O ATOM 0 H SER A 2 -8.434 14.253 2.499 1.00 0.00 H new ATOM 0 HA SER A 2 -8.190 14.276 4.715 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.891 11.324 4.759 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.937 12.441 6.108 1.00 0.00 H new ATOM 0 HG SER A 2 -11.038 12.094 5.185 1.00 0.00 H new ATOM 29 N SER A 3 -6.381 11.571 4.105 1.00 0.00 N ATOM 30 CA SER A 3 -5.063 10.983 4.274 1.00 0.00 C ATOM 31 C SER A 3 -5.046 9.564 3.700 1.00 0.00 C ATOM 32 O SER A 3 -4.278 9.270 2.786 1.00 0.00 O ATOM 33 CB SER A 3 -4.652 10.964 5.747 1.00 0.00 C ATOM 34 OG SER A 3 -5.637 10.341 6.568 1.00 0.00 O ATOM 0 H SER A 3 -7.053 10.980 3.615 1.00 0.00 H new ATOM 0 HA SER A 3 -4.343 11.597 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.705 10.435 5.852 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.487 11.985 6.091 1.00 0.00 H new ATOM 0 HG SER A 3 -5.337 10.347 7.501 1.00 0.00 H new ATOM 39 N ALA A 4 -5.902 8.723 4.262 1.00 0.00 N ATOM 40 CA ALA A 4 -5.996 7.343 3.817 1.00 0.00 C ATOM 41 C ALA A 4 -4.653 6.646 4.048 1.00 0.00 C ATOM 42 O ALA A 4 -3.598 7.264 3.915 1.00 0.00 O ATOM 43 CB ALA A 4 -6.427 7.307 2.350 1.00 0.00 C ATOM 0 H ALA A 4 -6.536 8.971 5.021 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.751 6.805 4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.497 6.272 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.399 7.789 2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.692 7.835 1.742 1.00 0.00 H new ATOM 49 N TYR A 5 -4.736 5.369 4.388 1.00 0.00 N ATOM 50 CA TYR A 5 -3.541 4.581 4.638 1.00 0.00 C ATOM 51 C TYR A 5 -3.893 3.110 4.874 1.00 0.00 C ATOM 52 O TYR A 5 -3.591 2.558 5.930 1.00 0.00 O ATOM 53 CB TYR A 5 -2.917 5.154 5.912 1.00 0.00 C ATOM 54 CG TYR A 5 -3.705 4.841 7.186 1.00 0.00 C ATOM 55 CD1 TYR A 5 -5.004 5.285 7.321 1.00 0.00 C ATOM 56 CD2 TYR A 5 -3.114 4.114 8.200 1.00 0.00 C ATOM 57 CE1 TYR A 5 -5.745 4.991 8.520 1.00 0.00 C ATOM 58 CE2 TYR A 5 -3.856 3.820 9.399 1.00 0.00 C ATOM 59 CZ TYR A 5 -5.134 4.273 9.500 1.00 0.00 C ATOM 60 OH TYR A 5 -5.834 3.995 10.632 1.00 0.00 O ATOM 0 H TYR A 5 -5.613 4.859 4.496 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.865 4.627 3.784 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.905 4.762 6.017 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.830 6.235 5.807 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.465 5.853 6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.097 3.766 8.094 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.763 5.333 8.638 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.407 3.252 10.200 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.273 3.475 11.244 1.00 0.00 H new ATOM 69 N SER A 6 -4.527 2.519 3.872 1.00 0.00 N ATOM 70 CA SER A 6 -4.923 1.124 3.957 1.00 0.00 C ATOM 71 C SER A 6 -4.820 0.466 2.580 1.00 0.00 C ATOM 72 O SER A 6 -4.286 -0.635 2.452 1.00 0.00 O ATOM 73 CB SER A 6 -6.344 0.987 4.506 1.00 0.00 C ATOM 74 OG SER A 6 -6.389 1.156 5.920 1.00 0.00 O ATOM 0 H SER A 6 -4.776 2.981 2.997 1.00 0.00 H new ATOM 0 HA SER A 6 -4.246 0.618 4.646 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.989 1.727 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.740 0.006 4.245 1.00 0.00 H new ATOM 0 HG SER A 6 -5.533 1.516 6.234 1.00 0.00 H new ATOM 79 N LEU A 7 -5.340 1.168 1.583 1.00 0.00 N ATOM 80 CA LEU A 7 -5.314 0.665 0.220 1.00 0.00 C ATOM 81 C LEU A 7 -5.788 -0.789 0.208 1.00 0.00 C ATOM 82 O LEU A 7 -4.994 -1.706 0.411 1.00 0.00 O ATOM 83 CB LEU A 7 -3.930 0.866 -0.398 1.00 0.00 C ATOM 84 CG LEU A 7 -3.818 1.971 -1.451 1.00 0.00 C ATOM 85 CD1 LEU A 7 -3.143 3.215 -0.871 1.00 0.00 C ATOM 86 CD2 LEU A 7 -3.105 1.464 -2.706 1.00 0.00 C ATOM 0 H LEU A 7 -5.782 2.081 1.692 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.003 1.230 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.224 1.083 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.617 -0.074 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.826 2.261 -1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.076 3.985 -1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.730 3.590 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.141 2.958 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.039 2.269 -3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.101 1.129 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.666 0.632 -3.132 1.00 0.00 H new ATOM 97 N GLN A 8 -7.081 -0.955 -0.033 1.00 0.00 N ATOM 98 CA GLN A 8 -7.669 -2.283 -0.074 1.00 0.00 C ATOM 99 C GLN A 8 -8.858 -2.306 -1.037 1.00 0.00 C ATOM 100 O GLN A 8 -9.684 -1.394 -1.032 1.00 0.00 O ATOM 101 CB GLN A 8 -8.088 -2.741 1.325 1.00 0.00 C ATOM 102 CG GLN A 8 -7.032 -3.664 1.938 1.00 0.00 C ATOM 103 CD GLN A 8 -7.346 -3.958 3.406 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.160 -3.132 4.284 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.832 -5.177 3.621 1.00 0.00 N ATOM 0 H GLN A 8 -7.737 -0.192 -0.202 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.916 -2.982 -0.439 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.234 -1.873 1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.044 -3.262 1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.991 -4.598 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.049 -3.201 1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.963 -5.819 2.839 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.074 -5.470 4.568 1.00 0.00 H new ATOM 112 N MET A 9 -8.908 -3.359 -1.840 1.00 0.00 N ATOM 113 CA MET A 9 -9.982 -3.513 -2.806 1.00 0.00 C ATOM 114 C MET A 9 -9.975 -4.917 -3.414 1.00 0.00 C ATOM 115 O MET A 9 -11.032 -5.516 -3.613 1.00 0.00 O ATOM 116 CB MET A 9 -9.821 -2.475 -3.919 1.00 0.00 C ATOM 117 CG MET A 9 -8.518 -2.696 -4.690 1.00 0.00 C ATOM 118 SD MET A 9 -8.147 -1.260 -5.685 1.00 0.00 S ATOM 119 CE MET A 9 -7.562 -2.056 -7.171 1.00 0.00 C ATOM 0 H MET A 9 -8.222 -4.114 -1.841 1.00 0.00 H new ATOM 0 HA MET A 9 -10.932 -3.364 -2.292 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.667 -2.536 -4.603 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.829 -1.473 -3.491 1.00 0.00 H new ATOM 0 HG2 MET A 9 -7.702 -2.887 -3.994 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.607 -3.577 -5.326 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.285 -1.299 -7.905 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.692 -2.669 -6.937 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.351 -2.687 -7.581 1.00 0.00 H new ATOM 127 N GLY A 10 -8.774 -5.402 -3.690 1.00 0.00 N ATOM 128 CA GLY A 10 -8.617 -6.725 -4.271 1.00 0.00 C ATOM 129 C GLY A 10 -7.875 -7.660 -3.313 1.00 0.00 C ATOM 130 O GLY A 10 -8.498 -8.371 -2.527 1.00 0.00 O ATOM 0 H GLY A 10 -7.900 -4.903 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.597 -7.142 -4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.069 -6.651 -5.210 1.00 0.00 H new ATOM 134 N ALA A 11 -6.554 -7.627 -3.409 1.00 0.00 N ATOM 135 CA ALA A 11 -5.720 -8.462 -2.561 1.00 0.00 C ATOM 136 C ALA A 11 -4.260 -8.322 -2.993 1.00 0.00 C ATOM 137 O ALA A 11 -3.388 -8.045 -2.169 1.00 0.00 O ATOM 138 CB ALA A 11 -6.213 -9.909 -2.628 1.00 0.00 C ATOM 0 H ALA A 11 -6.040 -7.035 -4.061 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.787 -8.143 -1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.588 -10.536 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.246 -9.958 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.157 -10.265 -3.657 1.00 0.00 H new ATOM 144 N THR A 12 -4.035 -8.521 -4.284 1.00 0.00 N ATOM 145 CA THR A 12 -2.695 -8.421 -4.835 1.00 0.00 C ATOM 146 C THR A 12 -2.186 -6.980 -4.741 1.00 0.00 C ATOM 147 O THR A 12 -1.047 -6.746 -4.336 1.00 0.00 O ATOM 148 CB THR A 12 -2.730 -8.960 -6.267 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.431 -7.957 -6.998 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.611 -10.203 -6.402 1.00 0.00 C ATOM 0 H THR A 12 -4.759 -8.751 -4.964 1.00 0.00 H new ATOM 0 HA THR A 12 -1.987 -9.021 -4.264 1.00 0.00 H new ATOM 0 HB THR A 12 -1.717 -9.196 -6.591 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.498 -8.224 -7.938 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.601 -10.545 -7.437 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.228 -10.992 -5.755 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.632 -9.959 -6.110 1.00 0.00 H new ATOM 158 N ALA A 13 -3.053 -6.054 -5.120 1.00 0.00 N ATOM 159 CA ALA A 13 -2.706 -4.643 -5.083 1.00 0.00 C ATOM 160 C ALA A 13 -1.971 -4.338 -3.776 1.00 0.00 C ATOM 161 O ALA A 13 -0.976 -3.616 -3.774 1.00 0.00 O ATOM 162 CB ALA A 13 -3.972 -3.801 -5.250 1.00 0.00 C ATOM 0 H ALA A 13 -3.996 -6.253 -5.455 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.036 -4.391 -5.905 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.712 -2.743 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.441 -4.034 -6.206 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.667 -4.025 -4.441 1.00 0.00 H new ATOM 168 N ILE A 14 -2.490 -4.904 -2.696 1.00 0.00 N ATOM 169 CA ILE A 14 -1.896 -4.700 -1.387 1.00 0.00 C ATOM 170 C ILE A 14 -0.380 -4.889 -1.483 1.00 0.00 C ATOM 171 O ILE A 14 0.384 -4.024 -1.062 1.00 0.00 O ATOM 172 CB ILE A 14 -2.563 -5.606 -0.348 1.00 0.00 C ATOM 173 CG1 ILE A 14 -4.050 -5.276 -0.208 1.00 0.00 C ATOM 174 CG2 ILE A 14 -1.831 -5.536 0.992 1.00 0.00 C ATOM 175 CD1 ILE A 14 -4.818 -6.451 0.399 1.00 0.00 C ATOM 0 H ILE A 14 -3.315 -5.504 -2.701 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.070 -3.679 -1.046 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.493 -6.636 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.173 -4.394 0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.465 -5.032 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.326 -6.189 1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.798 -5.858 0.860 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.846 -4.511 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.872 -6.190 0.487 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.713 -7.325 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.416 -6.677 1.387 1.00 0.00 H new ATOM 186 N LYS A 15 0.007 -6.027 -2.041 1.00 0.00 N ATOM 187 CA LYS A 15 1.417 -6.340 -2.199 1.00 0.00 C ATOM 188 C LYS A 15 2.149 -5.116 -2.754 1.00 0.00 C ATOM 189 O LYS A 15 3.239 -4.780 -2.295 1.00 0.00 O ATOM 190 CB LYS A 15 1.594 -7.600 -3.050 1.00 0.00 C ATOM 191 CG LYS A 15 2.666 -7.390 -4.122 1.00 0.00 C ATOM 192 CD LYS A 15 2.095 -6.647 -5.331 1.00 0.00 C ATOM 193 CE LYS A 15 2.358 -7.419 -6.625 1.00 0.00 C ATOM 194 NZ LYS A 15 1.504 -8.626 -6.692 1.00 0.00 N ATOM 0 H LYS A 15 -0.631 -6.743 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 15 1.866 -6.569 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.872 -8.439 -2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.647 -7.860 -3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.498 -6.824 -3.703 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.063 -8.355 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.022 -6.504 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.543 -5.656 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.160 -6.778 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.408 -7.706 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.696 -9.138 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.712 -9.244 -5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.503 -8.345 -6.664 1.00 0.00 H new ATOM 204 N GLN A 16 1.519 -4.482 -3.732 1.00 0.00 N ATOM 205 CA GLN A 16 2.096 -3.302 -4.353 1.00 0.00 C ATOM 206 C GLN A 16 2.399 -2.240 -3.294 1.00 0.00 C ATOM 207 O GLN A 16 3.457 -1.613 -3.325 1.00 0.00 O ATOM 208 CB GLN A 16 1.172 -2.747 -5.438 1.00 0.00 C ATOM 209 CG GLN A 16 0.864 -3.811 -6.494 1.00 0.00 C ATOM 210 CD GLN A 16 2.081 -4.066 -7.386 1.00 0.00 C ATOM 211 OE1 GLN A 16 3.201 -4.216 -6.925 1.00 0.00 O ATOM 212 NE2 GLN A 16 1.800 -4.107 -8.686 1.00 0.00 N ATOM 0 H GLN A 16 0.614 -4.763 -4.110 1.00 0.00 H new ATOM 0 HA GLN A 16 3.033 -3.588 -4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.243 -2.399 -4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.639 -1.884 -5.912 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.566 -4.739 -6.005 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.021 -3.488 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.840 -3.973 -9.005 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.544 -4.272 -9.364 1.00 0.00 H new ATOM 219 N VAL A 17 1.451 -2.070 -2.384 1.00 0.00 N ATOM 220 CA VAL A 17 1.604 -1.095 -1.319 1.00 0.00 C ATOM 221 C VAL A 17 2.914 -1.359 -0.574 1.00 0.00 C ATOM 222 O VAL A 17 3.566 -0.427 -0.107 1.00 0.00 O ATOM 223 CB VAL A 17 0.378 -1.124 -0.403 1.00 0.00 C ATOM 224 CG1 VAL A 17 0.496 -2.243 0.634 1.00 0.00 C ATOM 225 CG2 VAL A 17 0.168 0.231 0.275 1.00 0.00 C ATOM 0 H VAL A 17 0.574 -2.591 -2.363 1.00 0.00 H new ATOM 0 HA VAL A 17 1.663 -0.087 -1.730 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.497 -1.329 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.388 -2.242 1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.575 -3.204 0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.385 -2.081 1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.709 0.183 0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.045 0.478 0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.018 0.999 -0.484 1.00 0.00 H new ATOM 235 N LYS A 18 3.260 -2.635 -0.486 1.00 0.00 N ATOM 236 CA LYS A 18 4.481 -3.034 0.193 1.00 0.00 C ATOM 237 C LYS A 18 5.687 -2.477 -0.565 1.00 0.00 C ATOM 238 O LYS A 18 6.676 -2.074 0.046 1.00 0.00 O ATOM 239 CB LYS A 18 4.517 -4.552 0.379 1.00 0.00 C ATOM 240 CG LYS A 18 5.904 -5.112 0.052 1.00 0.00 C ATOM 241 CD LYS A 18 6.046 -5.380 -1.447 1.00 0.00 C ATOM 242 CE LYS A 18 5.706 -6.833 -1.779 1.00 0.00 C ATOM 243 NZ LYS A 18 6.766 -7.740 -1.282 1.00 0.00 N ATOM 0 H LYS A 18 2.716 -3.406 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 18 4.515 -2.612 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.253 -4.802 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.771 -5.019 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.670 -4.406 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.068 -6.035 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.388 -4.713 -2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.065 -5.160 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.750 -7.101 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.595 -6.950 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.733 -8.635 -1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.696 -7.293 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.615 -7.929 -0.271 1.00 0.00 H new ATOM 253 N LYS A 19 5.566 -2.474 -1.884 1.00 0.00 N ATOM 254 CA LYS A 19 6.635 -1.974 -2.732 1.00 0.00 C ATOM 255 C LYS A 19 6.779 -0.465 -2.526 1.00 0.00 C ATOM 256 O LYS A 19 7.805 0.117 -2.875 1.00 0.00 O ATOM 257 CB LYS A 19 6.395 -2.375 -4.189 1.00 0.00 C ATOM 258 CG LYS A 19 6.676 -1.205 -5.134 1.00 0.00 C ATOM 259 CD LYS A 19 5.527 -0.195 -5.113 1.00 0.00 C ATOM 260 CE LYS A 19 4.639 -0.351 -6.349 1.00 0.00 C ATOM 261 NZ LYS A 19 3.462 0.541 -6.256 1.00 0.00 N ATOM 0 H LYS A 19 4.744 -2.810 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 19 7.586 -2.427 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.036 -3.218 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.364 -2.708 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.603 -0.712 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.818 -1.578 -6.148 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.930 -0.336 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.929 0.818 -5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.211 -0.116 -7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.312 -1.387 -6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.869 0.423 -7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.909 0.299 -5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.780 1.529 -6.191 1.00 0.00 H new ATOM 271 N LEU A 20 5.738 0.125 -1.959 1.00 0.00 N ATOM 272 CA LEU A 20 5.736 1.555 -1.701 1.00 0.00 C ATOM 273 C LEU A 20 6.321 1.820 -0.313 1.00 0.00 C ATOM 274 O LEU A 20 6.703 2.947 0.000 1.00 0.00 O ATOM 275 CB LEU A 20 4.333 2.133 -1.899 1.00 0.00 C ATOM 276 CG LEU A 20 3.595 2.552 -0.625 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.210 3.817 -0.026 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.096 2.711 -0.888 1.00 0.00 C ATOM 0 H LEU A 20 4.889 -0.361 -1.671 1.00 0.00 H new ATOM 0 HA LEU A 20 6.373 2.072 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.408 3.001 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.726 1.392 -2.420 1.00 0.00 H new ATOM 0 HG LEU A 20 3.710 1.759 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.667 4.093 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.255 3.632 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.147 4.630 -0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.595 3.009 0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.939 3.474 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.685 1.763 -1.234 1.00 0.00 H new ATOM 289 N PHE A 21 6.372 0.763 0.484 1.00 0.00 N ATOM 290 CA PHE A 21 6.904 0.867 1.833 1.00 0.00 C ATOM 291 C PHE A 21 8.421 1.062 1.810 1.00 0.00 C ATOM 292 O PHE A 21 9.010 1.491 2.801 1.00 0.00 O ATOM 293 CB PHE A 21 6.582 -0.450 2.543 1.00 0.00 C ATOM 294 CG PHE A 21 5.807 -0.277 3.851 1.00 0.00 C ATOM 295 CD1 PHE A 21 4.477 0.004 3.821 1.00 0.00 C ATOM 296 CD2 PHE A 21 6.449 -0.404 5.044 1.00 0.00 C ATOM 297 CE1 PHE A 21 3.758 0.164 5.035 1.00 0.00 C ATOM 298 CE2 PHE A 21 5.731 -0.244 6.257 1.00 0.00 C ATOM 299 CZ PHE A 21 4.400 0.036 6.228 1.00 0.00 C ATOM 0 H PHE A 21 6.054 -0.170 0.222 1.00 0.00 H new ATOM 0 HA PHE A 21 6.462 1.723 2.343 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.003 -1.082 1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.514 -0.976 2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.968 0.105 2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.506 -0.627 5.067 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.702 0.387 5.012 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.241 -0.344 7.204 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.853 0.157 7.151 1.00 0.00 H new ATOM 308 N LYS A 22 9.011 0.741 0.668 1.00 0.00 N ATOM 309 CA LYS A 22 10.448 0.876 0.503 1.00 0.00 C ATOM 310 C LYS A 22 10.894 2.232 1.051 1.00 0.00 C ATOM 311 O LYS A 22 12.042 2.393 1.462 1.00 0.00 O ATOM 312 CB LYS A 22 10.845 0.641 -0.956 1.00 0.00 C ATOM 313 CG LYS A 22 10.865 1.956 -1.737 1.00 0.00 C ATOM 314 CD LYS A 22 9.467 2.319 -2.239 1.00 0.00 C ATOM 315 CE LYS A 22 9.381 3.803 -2.598 1.00 0.00 C ATOM 316 NZ LYS A 22 10.035 4.060 -3.900 1.00 0.00 N ATOM 0 H LYS A 22 8.519 0.387 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 22 10.971 0.112 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.829 0.174 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.143 -0.051 -1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.245 2.755 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.548 1.870 -2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.223 1.715 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.729 2.083 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.337 4.113 -2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.858 4.400 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.968 5.072 -4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.036 3.783 -3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.562 3.505 -4.642 1.00 0.00 H new ATOM 326 N LYS A 23 9.964 3.175 1.038 1.00 0.00 N ATOM 327 CA LYS A 23 10.246 4.513 1.528 1.00 0.00 C ATOM 328 C LYS A 23 9.755 4.637 2.971 1.00 0.00 C ATOM 329 O LYS A 23 10.359 5.343 3.778 1.00 0.00 O ATOM 330 CB LYS A 23 9.658 5.565 0.585 1.00 0.00 C ATOM 331 CG LYS A 23 8.211 5.226 0.220 1.00 0.00 C ATOM 332 CD LYS A 23 7.346 6.488 0.181 1.00 0.00 C ATOM 333 CE LYS A 23 6.687 6.658 -1.190 1.00 0.00 C ATOM 334 NZ LYS A 23 7.676 7.133 -2.184 1.00 0.00 N ATOM 0 H LYS A 23 9.013 3.039 0.695 1.00 0.00 H new ATOM 0 HA LYS A 23 11.321 4.695 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.697 6.546 1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.261 5.624 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.183 4.731 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.804 4.524 0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.579 6.431 0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.959 7.361 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.262 5.709 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.864 7.369 -1.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.213 7.243 -3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.062 8.049 -1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.448 6.441 -2.264 1.00 0.00 H new ATOM 344 N TRP A 24 8.663 3.942 3.252 1.00 0.00 N ATOM 345 CA TRP A 24 8.083 3.966 4.584 1.00 0.00 C ATOM 346 C TRP A 24 8.992 3.156 5.511 1.00 0.00 C ATOM 347 O TRP A 24 9.709 2.264 5.058 1.00 0.00 O ATOM 348 CB TRP A 24 6.641 3.455 4.564 1.00 0.00 C ATOM 349 CG TRP A 24 5.681 4.330 3.756 1.00 0.00 C ATOM 350 CD1 TRP A 24 5.981 5.364 2.959 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.244 4.206 3.701 1.00 0.00 C ATOM 352 NE1 TRP A 24 4.847 5.913 2.394 1.00 0.00 N ATOM 353 CE2 TRP A 24 3.758 5.187 2.861 1.00 0.00 C ATOM 354 CE3 TRP A 24 3.385 3.295 4.340 1.00 0.00 C ATOM 355 CZ2 TRP A 24 2.396 5.350 2.581 1.00 0.00 C ATOM 356 CZ3 TRP A 24 2.026 3.472 4.049 1.00 0.00 C ATOM 357 CH2 TRP A 24 1.521 4.454 3.206 1.00 0.00 C ATOM 0 H TRP A 24 8.164 3.359 2.580 1.00 0.00 H new ATOM 0 HA TRP A 24 8.024 4.987 4.960 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.630 2.446 4.152 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.277 3.385 5.589 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.984 5.723 2.781 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.815 6.705 1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.744 2.521 5.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.040 6.125 1.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.321 2.798 4.513 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.457 4.526 3.034 1.00 0.00 H new ATOM 367 N GLY A 25 8.933 3.494 6.790 1.00 0.00 N ATOM 368 CA GLY A 25 9.741 2.808 7.784 1.00 0.00 C ATOM 369 C GLY A 25 8.925 2.504 9.041 1.00 0.00 C ATOM 370 O GLY A 25 7.773 2.081 8.950 1.00 0.00 O ATOM 0 H GLY A 25 8.338 4.234 7.162 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.128 1.879 7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.602 3.423 8.045 1.00 0.00 H new ATOM 374 N TRP A 26 9.553 2.732 10.186 1.00 0.00 N ATOM 375 CA TRP A 26 8.899 2.488 11.460 1.00 0.00 C ATOM 376 C TRP A 26 8.383 3.826 11.991 1.00 0.00 C ATOM 377 O TRP A 26 7.828 3.892 13.087 1.00 0.00 O ATOM 378 CB TRP A 26 9.843 1.781 12.434 1.00 0.00 C ATOM 379 CG TRP A 26 9.746 0.255 12.400 1.00 0.00 C ATOM 380 CD1 TRP A 26 8.670 -0.497 12.131 1.00 0.00 C ATOM 381 CD2 TRP A 26 10.815 -0.681 12.655 1.00 0.00 C ATOM 382 NE1 TRP A 26 8.966 -1.844 12.194 1.00 0.00 N ATOM 383 CE2 TRP A 26 10.312 -1.959 12.522 1.00 0.00 C ATOM 384 CE3 TRP A 26 12.162 -0.454 12.987 1.00 0.00 C ATOM 385 CZ2 TRP A 26 11.087 -3.111 12.704 1.00 0.00 C ATOM 386 CZ3 TRP A 26 12.924 -1.616 13.164 1.00 0.00 C ATOM 387 CH2 TRP A 26 12.432 -2.909 13.035 1.00 0.00 C ATOM 0 H TRP A 26 10.508 3.083 10.257 1.00 0.00 H new ATOM 0 HA TRP A 26 8.052 1.814 11.336 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.868 2.074 12.208 1.00 0.00 H new ATOM 0 HB3 TRP A 26 9.629 2.126 13.446 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.694 -0.099 11.895 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.317 -2.613 12.030 1.00 0.00 H new ATOM 0 HE3 TRP A 26 12.576 0.537 13.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 10.670 -4.101 12.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 13.967 -1.499 13.419 1.00 0.00 H new ATOM 0 HH2 TRP A 26 13.085 -3.755 13.190 1.00 0.00 H new TER 397 TRP A 26