USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 6 PYA H2 : A 6 PYA N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 6 PYA H : A 6 PYA N : A 5 SER C :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= -0.0217 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 57:sc= 0.156 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 1:sc= 0.365 USER MOD Single : A 11 SER OG : rot -48:sc= 0.63 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.730 -2.199 1.188 1.00 0.00 C HETATM 2 O ACE A 0 -9.605 -2.875 2.213 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.304 -2.804 -0.073 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.204 -2.260 -0.360 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.569 -2.739 -0.875 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.554 -3.850 0.106 1.00 0.00 H new ATOM 4 N TYR A 1 -9.276 -0.945 1.020 1.00 0.00 N ATOM 5 CA TYR A 1 -8.109 -0.405 1.779 1.00 0.00 C ATOM 6 C TYR A 1 -8.253 1.063 2.293 1.00 0.00 C ATOM 7 O TYR A 1 -8.035 1.310 3.483 1.00 0.00 O ATOM 8 CB TYR A 1 -6.792 -0.565 0.915 1.00 0.00 C ATOM 9 CG TYR A 1 -5.462 -0.640 1.682 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.993 0.406 2.471 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.735 -1.818 1.622 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.961 0.177 3.356 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.692 -2.034 2.492 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.332 -1.053 3.391 1.00 0.00 C ATOM 15 OH TYR A 1 -2.339 -1.293 4.302 1.00 0.00 O ATOM 0 H TYR A 1 -9.691 -0.279 0.369 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.056 -1.004 2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.888 -1.469 0.314 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.737 0.274 0.222 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.434 1.389 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.988 -2.570 0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.643 0.963 4.025 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.156 -2.971 2.471 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.006 -2.208 4.190 1.00 0.00 H new ATOM 16 N THR A 2 -8.512 2.023 1.372 1.00 0.00 N ATOM 17 CA THR A 2 -8.408 3.490 1.505 1.00 0.00 C ATOM 18 C THR A 2 -7.255 3.996 2.451 1.00 0.00 C ATOM 19 O THR A 2 -7.320 3.841 3.675 1.00 0.00 O ATOM 20 CB THR A 2 -9.773 4.145 1.839 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.883 3.398 1.344 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.984 5.590 1.350 1.00 0.00 C ATOM 0 H THR A 2 -8.826 1.764 0.437 1.00 0.00 H new ATOM 0 HA THR A 2 -8.109 3.831 0.514 1.00 0.00 H new ATOM 0 HB THR A 2 -9.730 4.155 2.928 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.717 3.854 1.583 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.975 5.933 1.646 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.228 6.238 1.794 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.898 5.623 0.264 1.00 0.00 H new ATOM 23 N VAL A 3 -6.281 4.617 1.798 1.00 0.00 N ATOM 24 CA VAL A 3 -5.181 5.415 2.453 1.00 0.00 C ATOM 25 C VAL A 3 -5.468 6.865 1.858 1.00 0.00 C ATOM 26 O VAL A 3 -5.190 6.991 0.656 1.00 0.00 O ATOM 27 CB VAL A 3 -3.668 4.970 2.272 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.650 5.736 3.180 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.356 3.452 2.397 1.00 0.00 C ATOM 0 H VAL A 3 -6.207 4.597 0.781 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.232 5.297 3.535 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.531 5.248 1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.642 5.367 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.694 6.802 2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.903 5.574 4.228 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.288 3.287 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.647 3.101 3.387 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.914 2.902 1.639 1.00 0.00 H new ATOM 30 N PRO A 4 -6.035 7.946 2.525 1.00 0.00 N ATOM 31 CA PRO A 4 -6.417 9.230 1.856 1.00 0.00 C ATOM 32 C PRO A 4 -7.522 8.980 0.782 1.00 0.00 C ATOM 33 O PRO A 4 -8.693 8.752 1.114 1.00 0.00 O ATOM 34 CB PRO A 4 -6.822 10.153 3.021 1.00 0.00 C ATOM 35 CG PRO A 4 -7.167 9.227 4.184 1.00 0.00 C ATOM 36 CD PRO A 4 -6.225 8.046 3.986 1.00 0.00 C ATOM 0 HA PRO A 4 -5.618 9.697 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.008 10.828 3.286 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.675 10.774 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.005 9.713 5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.212 8.917 4.155 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.276 8.209 4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.652 7.129 4.392 1.00 0.00 H new ATOM 37 N SER A 5 -7.065 8.929 -0.486 1.00 0.00 N ATOM 38 CA SER A 5 -7.853 8.419 -1.645 1.00 0.00 C ATOM 39 C SER A 5 -7.055 7.297 -2.404 1.00 0.00 C ATOM 40 O SER A 5 -6.734 7.421 -3.595 1.00 0.00 O ATOM 41 CB SER A 5 -8.259 9.633 -2.504 1.00 0.00 C ATOM 42 OG SER A 5 -7.107 10.237 -3.079 1.00 0.00 O ATOM 0 H SER A 5 -6.129 9.242 -0.745 1.00 0.00 H new ATOM 0 HA SER A 5 -8.772 7.924 -1.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.944 9.318 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.791 10.360 -1.890 1.00 0.00 H new ATOM 0 HG SER A 5 -6.618 9.572 -3.607 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.868 1.764 -7.828 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.943 0.921 -7.720 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.868 1.138 -6.723 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.751 2.120 -5.877 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.741 2.967 -5.917 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.603 4.026 -4.992 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.466 4.228 -4.019 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.354 5.195 -3.138 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.284 6.073 -3.203 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.336 5.916 -4.183 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.477 4.891 -5.098 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.536 4.702 -6.096 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.668 3.673 -6.999 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.745 2.805 -6.928 1.00 0.00 C HETATM 57 CB PYA A 6 -4.348 5.315 -1.935 1.00 0.00 C HETATM 58 CA PYA A 6 -5.886 5.068 -2.173 1.00 0.00 C HETATM 59 N PYA A 6 -6.742 6.186 -1.681 1.00 0.00 N HETATM 60 C PYA A 6 -6.421 3.719 -1.643 1.00 0.00 C HETATM 61 O PYA A 6 -5.909 3.154 -0.668 1.00 0.00 O HETATM 0 HC2 PYA A 6 -3.064 0.089 -8.414 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.238 6.317 -1.519 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -4.019 4.614 -1.168 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.960 5.024 -3.260 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.318 5.376 -6.167 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.483 6.592 -4.239 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.196 6.884 -2.480 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.723 0.467 -6.640 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.082 3.539 -7.778 1.00 0.00 H new HETATM 0 H1 PYA A 6 -1.123 1.616 -8.610 1.00 0.00 H new ATOM 62 N THR A 7 -7.449 3.196 -2.357 1.00 0.00 N ATOM 63 CA THR A 7 -7.967 1.819 -2.168 1.00 0.00 C ATOM 64 C THR A 7 -7.108 0.835 -3.036 1.00 0.00 C ATOM 65 O THR A 7 -6.905 1.096 -4.228 1.00 0.00 O ATOM 66 CB THR A 7 -9.506 1.694 -2.383 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.870 0.367 -2.029 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.152 1.987 -3.760 1.00 0.00 C ATOM 0 H THR A 7 -7.942 3.719 -3.081 1.00 0.00 H new ATOM 0 HA THR A 7 -7.852 1.537 -1.121 1.00 0.00 H new ATOM 0 HB THR A 7 -9.890 2.508 -1.768 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.835 0.249 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.230 1.841 -3.694 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.942 3.017 -4.049 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.739 1.309 -4.507 1.00 0.00 H new ATOM 69 N PHE A 8 -6.620 -0.254 -2.418 1.00 0.00 N ATOM 70 CA PHE A 8 -5.602 -1.168 -2.994 1.00 0.00 C ATOM 71 C PHE A 8 -6.313 -2.569 -3.107 1.00 0.00 C ATOM 72 O PHE A 8 -7.356 -2.646 -3.770 1.00 0.00 O ATOM 73 CB PHE A 8 -4.327 -1.005 -2.104 1.00 0.00 C ATOM 74 CG PHE A 8 -3.483 0.283 -2.195 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.507 0.423 -3.174 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.578 1.246 -1.197 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.596 1.457 -3.109 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.669 2.281 -1.143 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.660 2.369 -2.079 1.00 0.00 C ATOM 0 H PHE A 8 -6.924 -0.535 -1.486 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.236 -0.975 -4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.640 -1.115 -1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.666 -1.842 -2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.461 -0.282 -3.991 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.366 1.183 -0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.832 1.551 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.747 3.026 -0.365 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.921 3.153 -2.004 1.00 0.00 H new ATOM 80 N SER A 9 -5.762 -3.654 -2.505 1.00 0.00 N ATOM 81 CA SER A 9 -6.394 -4.974 -2.337 1.00 0.00 C ATOM 82 C SER A 9 -5.736 -5.563 -1.076 1.00 0.00 C ATOM 83 O SER A 9 -4.536 -5.850 -1.013 1.00 0.00 O ATOM 84 CB SER A 9 -6.172 -5.920 -3.514 1.00 0.00 C ATOM 85 OG SER A 9 -6.729 -5.372 -4.701 1.00 0.00 O ATOM 0 H SER A 9 -4.823 -3.624 -2.108 1.00 0.00 H new ATOM 0 HA SER A 9 -7.476 -4.859 -2.266 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.105 -6.095 -3.652 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.629 -6.887 -3.303 1.00 0.00 H new ATOM 0 HG SER A 9 -7.123 -4.497 -4.504 1.00 0.00 H new ATOM 86 N ARG A 10 -6.606 -5.714 -0.086 1.00 0.00 N ATOM 87 CA ARG A 10 -6.415 -6.436 1.208 1.00 0.00 C ATOM 88 C ARG A 10 -4.968 -6.834 1.694 1.00 0.00 C ATOM 89 O ARG A 10 -4.596 -8.006 1.833 1.00 0.00 O ATOM 90 CB ARG A 10 -7.449 -7.620 1.202 1.00 0.00 C ATOM 91 CG ARG A 10 -8.898 -7.308 1.683 1.00 0.00 C ATOM 92 CD ARG A 10 -9.893 -8.486 1.676 1.00 0.00 C ATOM 93 NE ARG A 10 -10.432 -8.805 0.322 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.058 -9.953 -0.045 1.00 0.00 C ATOM 95 NH1 ARG A 10 -11.302 -11.008 0.745 1.00 0.00 N ATOM 96 NH2 ARG A 10 -11.463 -10.038 -1.299 1.00 0.00 N ATOM 0 H ARG A 10 -7.541 -5.312 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.599 -5.705 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.508 -8.011 0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.051 -8.418 1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.843 -6.913 2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.303 -6.515 1.054 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.399 -9.370 2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.723 -8.253 2.343 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.319 -8.092 -0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.008 -10.993 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.782 -11.826 0.370 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.300 -9.262 -1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.939 -10.879 -1.625 1.00 0.00 H new ATOM 97 N SER A 11 -4.182 -5.767 1.947 1.00 0.00 N ATOM 98 CA SER A 11 -2.771 -5.795 2.466 1.00 0.00 C ATOM 99 C SER A 11 -1.794 -6.988 2.144 1.00 0.00 C ATOM 100 O SER A 11 -1.015 -7.468 2.980 1.00 0.00 O ATOM 101 CB SER A 11 -2.838 -5.418 3.968 1.00 0.00 C ATOM 102 OG SER A 11 -1.529 -5.237 4.490 1.00 0.00 O ATOM 0 H SER A 11 -4.514 -4.815 1.793 1.00 0.00 H new ATOM 0 HA SER A 11 -2.241 -5.068 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.417 -4.503 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.353 -6.201 4.524 1.00 0.00 H new ATOM 0 HG SER A 11 -0.963 -5.991 4.222 1.00 0.00 H new ATOM 103 N ASP A 12 -1.832 -7.382 0.863 1.00 0.00 N ATOM 104 CA ASP A 12 -0.816 -8.248 0.197 1.00 0.00 C ATOM 105 C ASP A 12 0.070 -7.371 -0.745 1.00 0.00 C ATOM 106 O ASP A 12 1.282 -7.595 -0.804 1.00 0.00 O ATOM 107 CB ASP A 12 -1.528 -9.444 -0.482 1.00 0.00 C ATOM 108 CG ASP A 12 -0.596 -10.560 -0.954 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.153 -10.347 -1.932 1.00 0.00 O ATOM 110 OD2 ASP A 12 -0.610 -11.653 -0.346 1.00 0.00 O ATOM 0 H ASP A 12 -2.586 -7.106 0.234 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.125 -8.693 0.913 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.250 -9.864 0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.092 -9.074 -1.338 1.00 0.00 H new ATOM 111 N GLU A 13 -0.551 -6.388 -1.430 1.00 0.00 N ATOM 112 CA GLU A 13 0.102 -5.359 -2.268 1.00 0.00 C ATOM 113 C GLU A 13 0.841 -4.235 -1.480 1.00 0.00 C ATOM 114 O GLU A 13 2.052 -4.126 -1.697 1.00 0.00 O ATOM 115 CB GLU A 13 -0.907 -4.875 -3.348 1.00 0.00 C ATOM 116 CG GLU A 13 -2.236 -4.173 -2.970 1.00 0.00 C ATOM 117 CD GLU A 13 -2.986 -3.741 -4.227 1.00 0.00 C ATOM 118 OE1 GLU A 13 -3.617 -4.604 -4.875 1.00 0.00 O ATOM 119 OE2 GLU A 13 -2.938 -2.545 -4.583 1.00 0.00 O ATOM 0 H GLU A 13 -1.566 -6.285 -1.414 1.00 0.00 H new ATOM 0 HA GLU A 13 0.945 -5.819 -2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.365 -4.192 -4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.171 -5.747 -3.946 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.857 -4.849 -2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.031 -3.304 -2.345 1.00 0.00 H new ATOM 120 N LEU A 14 0.206 -3.439 -0.564 1.00 0.00 N ATOM 121 CA LEU A 14 0.925 -2.375 0.221 1.00 0.00 C ATOM 122 C LEU A 14 2.157 -2.864 1.063 1.00 0.00 C ATOM 123 O LEU A 14 3.158 -2.143 1.049 1.00 0.00 O ATOM 124 CB LEU A 14 -0.048 -1.486 1.070 1.00 0.00 C ATOM 125 CG LEU A 14 0.461 -0.066 1.558 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.488 1.031 0.466 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.284 0.452 2.809 1.00 0.00 C ATOM 0 H LEU A 14 -0.789 -3.510 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 14 1.362 -1.746 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.953 -1.331 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.335 -2.057 1.953 1.00 0.00 H new ATOM 0 HG LEU A 14 1.499 -0.262 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.850 1.964 0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.151 0.723 -0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.518 1.179 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.112 1.428 3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.347 0.542 2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.143 -0.248 3.632 1.00 0.00 H new ATOM 128 N ALA A 15 2.090 -4.035 1.740 1.00 0.00 N ATOM 129 CA ALA A 15 3.286 -4.696 2.342 1.00 0.00 C ATOM 130 C ALA A 15 4.438 -5.124 1.377 1.00 0.00 C ATOM 131 O ALA A 15 5.590 -5.145 1.820 1.00 0.00 O ATOM 132 CB ALA A 15 2.791 -5.906 3.141 1.00 0.00 C ATOM 0 H ALA A 15 1.220 -4.547 1.886 1.00 0.00 H new ATOM 0 HA ALA A 15 3.762 -3.932 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.641 -6.414 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.108 -5.572 3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.271 -6.594 2.474 1.00 0.00 H new ATOM 133 N LYS A 16 4.124 -5.409 0.088 1.00 0.00 N ATOM 134 CA LYS A 16 5.115 -5.576 -1.015 1.00 0.00 C ATOM 135 C LYS A 16 5.734 -4.187 -1.444 1.00 0.00 C ATOM 136 O LYS A 16 6.964 -4.078 -1.401 1.00 0.00 O ATOM 137 CB LYS A 16 4.394 -6.413 -2.112 1.00 0.00 C ATOM 138 CG LYS A 16 5.260 -6.953 -3.275 1.00 0.00 C ATOM 139 CD LYS A 16 4.441 -7.687 -4.365 1.00 0.00 C ATOM 140 CE LYS A 16 5.235 -8.250 -5.556 1.00 0.00 C ATOM 141 NZ LYS A 16 5.632 -7.236 -6.556 1.00 0.00 N ATOM 0 H LYS A 16 3.160 -5.532 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 16 6.010 -6.128 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.913 -7.262 -1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.601 -5.799 -2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.798 -6.123 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.009 -7.635 -2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.905 -8.510 -3.893 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.690 -6.997 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.132 -8.743 -5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.634 -9.014 -6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.162 -7.695 -7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.782 -6.781 -6.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.232 -6.518 -6.103 1.00 0.00 H new ATOM 142 N LEU A 17 4.907 -3.149 -1.758 1.00 0.00 N ATOM 143 CA LEU A 17 5.345 -1.772 -2.089 1.00 0.00 C ATOM 144 C LEU A 17 6.114 -0.988 -0.975 1.00 0.00 C ATOM 145 O LEU A 17 7.088 -0.330 -1.362 1.00 0.00 O ATOM 146 CB LEU A 17 4.185 -0.919 -2.689 1.00 0.00 C ATOM 147 CG LEU A 17 3.572 -1.223 -4.112 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.647 -2.468 -4.175 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.804 -0.003 -4.688 1.00 0.00 C ATOM 0 H LEU A 17 3.893 -3.256 -1.787 1.00 0.00 H new ATOM 0 HA LEU A 17 6.105 -1.937 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.362 -0.963 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.533 0.114 -2.711 1.00 0.00 H new ATOM 0 HG LEU A 17 4.448 -1.443 -4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.275 -2.594 -5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.209 -3.354 -3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.806 -2.331 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.399 -0.257 -5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.988 0.263 -4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.485 0.843 -4.785 1.00 0.00 H new ATOM 150 N LEU A 18 5.724 -1.016 0.333 1.00 0.00 N ATOM 151 CA LEU A 18 6.387 -0.195 1.408 1.00 0.00 C ATOM 152 C LEU A 18 7.925 -0.431 1.601 1.00 0.00 C ATOM 153 O LEU A 18 8.644 0.566 1.725 1.00 0.00 O ATOM 154 CB LEU A 18 5.607 -0.250 2.767 1.00 0.00 C ATOM 155 CG LEU A 18 4.220 0.498 2.857 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.325 -0.074 3.985 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.297 2.044 2.985 1.00 0.00 C ATOM 0 H LEU A 18 4.956 -1.595 0.674 1.00 0.00 H new ATOM 0 HA LEU A 18 6.327 0.823 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.437 -1.298 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.257 0.157 3.542 1.00 0.00 H new ATOM 0 HG LEU A 18 3.768 0.302 1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.381 0.470 4.011 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.131 -1.130 3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.833 0.035 4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.289 2.455 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.846 2.307 3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.811 2.456 2.116 1.00 0.00 H new ATOM 158 N ARG A 19 8.401 -1.701 1.584 1.00 0.00 N ATOM 159 CA ARG A 19 9.858 -2.047 1.495 1.00 0.00 C ATOM 160 C ARG A 19 10.585 -1.652 0.164 1.00 0.00 C ATOM 161 O ARG A 19 11.727 -1.188 0.250 1.00 0.00 O ATOM 162 CB ARG A 19 10.143 -3.498 1.944 1.00 0.00 C ATOM 163 CG ARG A 19 9.625 -4.714 1.122 1.00 0.00 C ATOM 164 CD ARG A 19 10.021 -6.059 1.741 1.00 0.00 C ATOM 165 NE ARG A 19 9.500 -7.181 0.918 1.00 0.00 N ATOM 166 CZ ARG A 19 9.359 -8.472 1.315 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.665 -8.967 2.523 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.874 -9.320 0.426 1.00 0.00 N ATOM 0 H ARG A 19 7.794 -2.519 1.631 1.00 0.00 H new ATOM 0 HA ARG A 19 10.328 -1.384 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.226 -3.601 2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.744 -3.603 2.953 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.539 -4.660 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.019 -4.656 0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.106 -6.127 1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.627 -6.130 2.755 1.00 0.00 H new ATOM 0 HE ARG A 19 9.221 -6.960 -0.038 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.043 -8.353 3.245 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.520 -9.957 2.720 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.625 -8.993 -0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.748 -10.302 0.673 1.00 0.00 H new ATOM 169 N LEU A 20 9.930 -1.817 -1.012 1.00 0.00 N ATOM 170 CA LEU A 20 10.431 -1.323 -2.333 1.00 0.00 C ATOM 171 C LEU A 20 10.598 0.224 -2.496 1.00 0.00 C ATOM 172 O LEU A 20 11.649 0.642 -2.992 1.00 0.00 O ATOM 173 CB LEU A 20 9.553 -1.917 -3.507 1.00 0.00 C ATOM 174 CG LEU A 20 9.867 -3.369 -4.012 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.613 -4.032 -4.632 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.047 -3.427 -5.023 1.00 0.00 C ATOM 0 H LEU A 20 9.033 -2.299 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 20 11.455 -1.693 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.511 -1.895 -3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.639 -1.243 -4.359 1.00 0.00 H new ATOM 0 HG LEU A 20 10.172 -3.927 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.863 -5.037 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.823 -4.089 -3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.268 -3.438 -5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.211 -4.459 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.808 -2.821 -5.897 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.950 -3.042 -4.550 1.00 0.00 H new ATOM 177 N HIS A 21 9.568 1.023 -2.128 1.00 0.00 N ATOM 178 CA HIS A 21 9.462 2.463 -2.471 1.00 0.00 C ATOM 179 C HIS A 21 9.313 3.229 -1.126 1.00 0.00 C ATOM 180 O HIS A 21 10.284 3.201 -0.362 1.00 0.00 O ATOM 181 CB HIS A 21 8.417 2.589 -3.639 1.00 0.00 C ATOM 182 CG HIS A 21 8.962 2.297 -5.033 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.707 3.192 -5.784 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.759 1.107 -5.750 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.898 2.444 -6.915 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.371 1.182 -6.989 1.00 0.00 N ATOM 0 H HIS A 21 8.779 0.683 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 21 10.325 2.961 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.590 1.908 -3.440 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.007 3.599 -3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.204 0.255 -5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.461 2.847 -7.744 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.417 0.495 -7.741 1.00 0.00 H new ATOM 187 N ALA A 22 8.186 3.934 -0.817 1.00 0.00 N ATOM 188 CA ALA A 22 7.987 4.830 0.361 1.00 0.00 C ATOM 189 C ALA A 22 9.095 5.916 0.548 1.00 0.00 C ATOM 190 O ALA A 22 10.184 5.613 1.055 1.00 0.00 O ATOM 191 CB ALA A 22 7.700 4.066 1.672 1.00 0.00 C ATOM 0 H ALA A 22 7.356 3.891 -1.408 1.00 0.00 H new ATOM 0 HA ALA A 22 7.081 5.382 0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.566 4.778 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.793 3.472 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.538 3.407 1.900 1.00 0.00 H new ATOM 192 N GLY A 23 8.794 7.145 0.084 1.00 0.00 N ATOM 193 CA GLY A 23 9.724 8.296 0.153 1.00 0.00 C ATOM 194 C GLY A 23 9.678 9.058 1.484 1.00 0.00 C ATOM 195 O GLY A 23 8.950 8.740 2.426 1.00 0.00 O ATOM 0 H GLY A 23 7.899 7.371 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.740 7.939 -0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.491 8.987 -0.657 1.00 0.00 H new HETATM 196 N NH2 A 24 10.481 10.103 1.577 1.00 0.00 N TER 197 NH2 A 24