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= -0.352 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 49:sc= 0.195 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -46:sc= 0.316 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 -10.321 -2.062 0.640 1.00 0.00 C HETATM 2 O ACE A 0 -11.465 -2.014 0.191 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.666 -3.469 0.701 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.760 -3.475 0.095 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.413 -3.708 1.734 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.364 -4.212 0.317 1.00 0.00 H new ATOM 4 N TYR A 1 -9.757 -0.865 0.980 1.00 0.00 N ATOM 5 CA TYR A 1 -8.450 -0.626 1.696 1.00 0.00 C ATOM 6 C TYR A 1 -8.315 0.791 2.341 1.00 0.00 C ATOM 7 O TYR A 1 -7.882 0.877 3.493 1.00 0.00 O ATOM 8 CB TYR A 1 -7.160 -0.939 0.838 1.00 0.00 C ATOM 9 CG TYR A 1 -5.864 -1.339 1.587 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.266 -0.513 2.537 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.253 -2.551 1.286 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.232 -0.986 3.318 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.205 -3.014 2.057 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.729 -2.253 3.103 1.00 0.00 C ATOM 15 OH TYR A 1 -2.767 -2.763 3.934 1.00 0.00 O ATOM 0 H TYR A 1 -10.223 0.013 0.752 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.499 -1.359 2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.407 -1.744 0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.938 -0.058 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.614 0.502 2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.600 -3.133 0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.816 -0.365 4.098 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.758 -3.973 1.840 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.526 -3.666 3.640 1.00 0.00 H new ATOM 16 N THR A 2 -8.545 1.869 1.553 1.00 0.00 N ATOM 17 CA THR A 2 -8.244 3.287 1.817 1.00 0.00 C ATOM 18 C THR A 2 -7.084 3.652 2.795 1.00 0.00 C ATOM 19 O THR A 2 -7.159 3.366 3.995 1.00 0.00 O ATOM 20 CB THR A 2 -9.539 4.063 2.200 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.321 3.354 3.155 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.438 4.522 1.045 1.00 0.00 C ATOM 0 H THR A 2 -8.984 1.753 0.639 1.00 0.00 H new ATOM 0 HA THR A 2 -7.839 3.606 0.857 1.00 0.00 H new ATOM 0 HB THR A 2 -9.139 4.980 2.632 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.123 3.873 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.304 5.049 1.445 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.877 5.190 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.772 3.654 0.477 1.00 0.00 H new ATOM 23 N VAL A 3 -6.086 4.348 2.226 1.00 0.00 N ATOM 24 CA VAL A 3 -5.010 5.053 2.989 1.00 0.00 C ATOM 25 C VAL A 3 -4.851 6.386 2.127 1.00 0.00 C ATOM 26 O VAL A 3 -4.319 6.223 1.018 1.00 0.00 O ATOM 27 CB VAL A 3 -3.625 4.327 3.254 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.690 5.072 4.256 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.675 2.829 3.670 1.00 0.00 C ATOM 0 H VAL A 3 -5.991 4.446 1.215 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.309 5.163 4.031 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.210 4.365 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.766 4.508 4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.460 6.065 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.190 5.165 5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.661 2.459 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.238 2.728 4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.161 2.249 2.885 1.00 0.00 H new ATOM 30 N PRO A 4 -5.283 7.663 2.478 1.00 0.00 N ATOM 31 CA PRO A 4 -5.169 8.857 1.583 1.00 0.00 C ATOM 32 C PRO A 4 -6.042 8.692 0.304 1.00 0.00 C ATOM 33 O PRO A 4 -7.255 8.488 0.429 1.00 0.00 O ATOM 34 CB PRO A 4 -5.586 10.040 2.477 1.00 0.00 C ATOM 35 CG PRO A 4 -6.395 9.432 3.620 1.00 0.00 C ATOM 36 CD PRO A 4 -5.739 8.074 3.824 1.00 0.00 C ATOM 0 HA PRO A 4 -4.164 9.007 1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.713 10.571 2.855 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.181 10.762 1.918 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.343 10.044 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.449 9.335 3.361 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.903 8.140 4.521 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.444 7.354 4.239 1.00 0.00 H new ATOM 37 N SER A 5 -5.388 8.720 -0.873 1.00 0.00 N ATOM 38 CA SER A 5 -6.008 8.303 -2.164 1.00 0.00 C ATOM 39 C SER A 5 -5.344 6.984 -2.689 1.00 0.00 C ATOM 40 O SER A 5 -4.693 6.954 -3.744 1.00 0.00 O ATOM 41 CB SER A 5 -5.949 9.509 -3.120 1.00 0.00 C ATOM 42 OG SER A 5 -4.599 9.824 -3.435 1.00 0.00 O ATOM 0 H SER A 5 -4.420 9.029 -0.965 1.00 0.00 H new ATOM 0 HA SER A 5 -7.060 8.038 -2.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.500 9.285 -4.033 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.433 10.371 -2.660 1.00 0.00 H new ATOM 0 HG SER A 5 -4.126 9.008 -3.701 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.807 0.612 -7.555 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.780 -0.325 -7.321 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.676 -0.120 -6.295 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.627 0.938 -5.539 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.718 1.879 -5.705 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.659 3.028 -4.882 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.499 3.226 -3.890 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.474 4.287 -3.121 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.510 5.265 -3.311 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.588 5.116 -4.316 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.646 3.998 -5.126 1.00 0.00 C HETATM 54 C9 PYA A 6 0.267 3.820 -6.151 1.00 0.00 C HETATM 55 C10 PYA A 6 0.213 2.704 -6.953 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.757 1.735 -6.750 1.00 0.00 C HETATM 57 CB PYA A 6 -3.426 4.356 -1.901 1.00 0.00 C HETATM 58 CA PYA A 6 -4.963 4.532 -2.193 1.00 0.00 C HETATM 59 N PYA A 6 -5.517 5.886 -1.906 1.00 0.00 N HETATM 60 C PYA A 6 -5.836 3.499 -1.477 1.00 0.00 C HETATM 61 O PYA A 6 -5.641 3.142 -0.311 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.844 -1.221 -7.939 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.106 5.185 -1.270 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.296 3.443 -1.319 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.007 4.377 -3.271 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.037 4.572 -6.324 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.182 5.871 -4.474 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.485 6.145 -2.668 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.449 -0.866 -6.111 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.940 2.580 -7.756 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.086 0.474 -8.361 1.00 0.00 H new ATOM 62 N THR A 7 -6.759 2.983 -2.304 1.00 0.00 N ATOM 63 CA THR A 7 -7.571 1.804 -2.011 1.00 0.00 C ATOM 64 C THR A 7 -6.826 0.716 -2.872 1.00 0.00 C ATOM 65 O THR A 7 -6.974 0.708 -4.101 1.00 0.00 O ATOM 66 CB THR A 7 -9.020 2.169 -2.435 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.473 3.333 -1.745 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.044 1.087 -2.139 1.00 0.00 C ATOM 0 H THR A 7 -6.962 3.389 -3.217 1.00 0.00 H new ATOM 0 HA THR A 7 -7.667 1.451 -0.984 1.00 0.00 H new ATOM 0 HB THR A 7 -8.953 2.318 -3.513 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.387 3.546 -2.028 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.029 1.420 -2.465 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.774 0.175 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.064 0.888 -1.067 1.00 0.00 H new ATOM 69 N PHE A 8 -5.987 -0.124 -2.223 1.00 0.00 N ATOM 70 CA PHE A 8 -5.005 -1.020 -2.897 1.00 0.00 C ATOM 71 C PHE A 8 -5.734 -2.336 -3.366 1.00 0.00 C ATOM 72 O PHE A 8 -6.533 -2.230 -4.303 1.00 0.00 O ATOM 73 CB PHE A 8 -3.747 -1.172 -1.979 1.00 0.00 C ATOM 74 CG PHE A 8 -2.899 0.037 -1.518 1.00 0.00 C ATOM 75 CD1 PHE A 8 -1.781 0.440 -2.236 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.153 0.623 -0.283 1.00 0.00 C ATOM 77 CE1 PHE A 8 -0.909 1.371 -1.703 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.271 1.541 0.251 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.149 1.914 -0.458 1.00 0.00 C ATOM 0 H PHE A 8 -5.969 -0.203 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.608 -0.606 -3.824 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.081 -1.680 -1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.067 -1.851 -2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.592 0.025 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.047 0.358 0.262 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.037 1.674 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.460 1.967 1.225 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.458 2.631 -0.039 1.00 0.00 H new ATOM 80 N SER A 9 -5.484 -3.518 -2.744 1.00 0.00 N ATOM 81 CA SER A 9 -6.179 -4.794 -3.001 1.00 0.00 C ATOM 82 C SER A 9 -6.534 -5.294 -1.595 1.00 0.00 C ATOM 83 O SER A 9 -7.527 -4.766 -1.078 1.00 0.00 O ATOM 84 CB SER A 9 -5.373 -5.684 -3.981 1.00 0.00 C ATOM 85 OG SER A 9 -5.183 -5.021 -5.223 1.00 0.00 O ATOM 0 H SER A 9 -4.766 -3.605 -2.025 1.00 0.00 H new ATOM 0 HA SER A 9 -7.111 -4.750 -3.564 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.406 -5.931 -3.544 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.900 -6.625 -4.142 1.00 0.00 H new ATOM 0 HG SER A 9 -4.671 -5.598 -5.827 1.00 0.00 H new ATOM 86 N ARG A 10 -5.829 -6.273 -0.954 1.00 0.00 N ATOM 87 CA ARG A 10 -6.310 -6.922 0.298 1.00 0.00 C ATOM 88 C ARG A 10 -5.100 -7.423 1.141 1.00 0.00 C ATOM 89 O ARG A 10 -4.660 -8.563 0.972 1.00 0.00 O ATOM 90 CB ARG A 10 -7.514 -7.893 0.044 1.00 0.00 C ATOM 91 CG ARG A 10 -7.232 -9.282 -0.548 1.00 0.00 C ATOM 92 CD ARG A 10 -8.478 -10.130 -0.822 1.00 0.00 C ATOM 93 NE ARG A 10 -8.073 -11.445 -1.379 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.907 -12.448 -1.759 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.247 -12.429 -1.701 1.00 0.00 N ATOM 96 NH2 ARG A 10 -8.345 -13.546 -2.227 1.00 0.00 N ATOM 0 H ARG A 10 -4.931 -6.626 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.785 -6.197 0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.028 -8.037 0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.212 -7.386 -0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.682 -9.159 -1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.582 -9.828 0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.043 -10.272 0.099 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.135 -9.614 -1.522 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.072 -11.612 -1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.730 -11.604 -1.345 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.783 -13.239 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.329 -13.612 -2.290 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.926 -14.329 -2.526 1.00 0.00 H new ATOM 97 N SER A 11 -4.570 -6.542 2.025 1.00 0.00 N ATOM 98 CA SER A 11 -3.364 -6.778 2.904 1.00 0.00 C ATOM 99 C SER A 11 -2.189 -7.684 2.371 1.00 0.00 C ATOM 100 O SER A 11 -1.682 -8.603 3.029 1.00 0.00 O ATOM 101 CB SER A 11 -3.877 -7.159 4.313 1.00 0.00 C ATOM 102 OG SER A 11 -2.791 -7.238 5.225 1.00 0.00 O ATOM 0 H SER A 11 -4.972 -5.614 2.161 1.00 0.00 H new ATOM 0 HA SER A 11 -2.818 -5.835 2.917 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.598 -6.418 4.658 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.398 -8.116 4.272 1.00 0.00 H new ATOM 0 HG SER A 11 -2.060 -7.749 4.819 1.00 0.00 H new ATOM 103 N ASP A 12 -1.762 -7.326 1.146 1.00 0.00 N ATOM 104 CA ASP A 12 -0.537 -7.830 0.459 1.00 0.00 C ATOM 105 C ASP A 12 0.208 -6.664 -0.258 1.00 0.00 C ATOM 106 O ASP A 12 1.436 -6.602 -0.153 1.00 0.00 O ATOM 107 CB ASP A 12 -0.879 -9.024 -0.479 1.00 0.00 C ATOM 108 CG ASP A 12 0.323 -9.870 -0.901 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.954 -9.548 -1.931 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.638 -10.858 -0.203 1.00 0.00 O ATOM 0 H ASP A 12 -2.274 -6.652 0.577 1.00 0.00 H new ATOM 0 HA ASP A 12 0.157 -8.223 1.202 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.601 -9.668 0.024 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.366 -8.637 -1.374 1.00 0.00 H new ATOM 111 N GLU A 13 -0.535 -5.765 -0.936 1.00 0.00 N ATOM 112 CA GLU A 13 -0.019 -4.562 -1.639 1.00 0.00 C ATOM 113 C GLU A 13 0.644 -3.469 -0.738 1.00 0.00 C ATOM 114 O GLU A 13 1.639 -2.920 -1.209 1.00 0.00 O ATOM 115 CB GLU A 13 -1.166 -3.905 -2.452 1.00 0.00 C ATOM 116 CG GLU A 13 -1.915 -4.653 -3.575 1.00 0.00 C ATOM 117 CD GLU A 13 -1.122 -4.811 -4.870 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.069 -3.848 -5.665 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.552 -5.900 -5.096 1.00 0.00 O ATOM 0 H GLU A 13 -1.548 -5.856 -1.015 1.00 0.00 H new ATOM 0 HA GLU A 13 0.782 -4.940 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.919 -3.589 -1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.754 -3.001 -2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.194 -5.642 -3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.841 -4.121 -3.794 1.00 0.00 H new ATOM 120 N LEU A 14 0.141 -3.144 0.486 1.00 0.00 N ATOM 121 CA LEU A 14 0.802 -2.189 1.433 1.00 0.00 C ATOM 122 C LEU A 14 2.207 -2.673 1.946 1.00 0.00 C ATOM 123 O LEU A 14 3.153 -1.884 1.863 1.00 0.00 O ATOM 124 CB LEU A 14 -0.222 -1.813 2.562 1.00 0.00 C ATOM 125 CG LEU A 14 0.097 -0.627 3.545 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.119 0.787 2.941 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.659 -0.745 4.889 1.00 0.00 C ATOM 0 H LEU A 14 -0.730 -3.533 0.846 1.00 0.00 H new ATOM 0 HA LEU A 14 1.060 -1.275 0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.172 -1.587 2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.379 -2.705 3.169 1.00 0.00 H new ATOM 0 HG LEU A 14 1.166 -0.731 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.125 1.543 3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.527 0.914 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.160 0.898 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.401 0.100 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.733 -0.744 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.377 -1.674 5.385 1.00 0.00 H new ATOM 128 N ALA A 15 2.318 -3.938 2.417 1.00 0.00 N ATOM 129 CA ALA A 15 3.609 -4.607 2.721 1.00 0.00 C ATOM 130 C ALA A 15 4.547 -4.950 1.526 1.00 0.00 C ATOM 131 O ALA A 15 5.764 -4.882 1.721 1.00 0.00 O ATOM 132 CB ALA A 15 3.237 -5.862 3.529 1.00 0.00 C ATOM 0 H ALA A 15 1.507 -4.530 2.599 1.00 0.00 H new ATOM 0 HA ALA A 15 4.228 -3.894 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.143 -6.409 3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.716 -5.567 4.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.588 -6.501 2.930 1.00 0.00 H new ATOM 133 N LYS A 16 4.005 -5.265 0.321 1.00 0.00 N ATOM 134 CA LYS A 16 4.771 -5.352 -0.962 1.00 0.00 C ATOM 135 C LYS A 16 5.320 -3.939 -1.417 1.00 0.00 C ATOM 136 O LYS A 16 6.530 -3.823 -1.630 1.00 0.00 O ATOM 137 CB LYS A 16 3.855 -6.142 -1.956 1.00 0.00 C ATOM 138 CG LYS A 16 4.413 -6.443 -3.366 1.00 0.00 C ATOM 139 CD LYS A 16 3.501 -7.324 -4.249 1.00 0.00 C ATOM 140 CE LYS A 16 4.025 -7.624 -5.669 1.00 0.00 C ATOM 141 NZ LYS A 16 5.044 -8.693 -5.720 1.00 0.00 N ATOM 0 H LYS A 16 3.012 -5.469 0.206 1.00 0.00 H new ATOM 0 HA LYS A 16 5.705 -5.908 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.595 -7.092 -1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.928 -5.581 -2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.591 -5.499 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.380 -6.936 -3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.336 -8.271 -3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.530 -6.836 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.185 -7.907 -6.303 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.449 -6.712 -6.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.347 -8.837 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.864 -8.419 -5.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.639 -9.576 -5.350 1.00 0.00 H new ATOM 142 N LEU A 17 4.442 -2.912 -1.503 1.00 0.00 N ATOM 143 CA LEU A 17 4.747 -1.542 -1.970 1.00 0.00 C ATOM 144 C LEU A 17 5.644 -0.685 -1.035 1.00 0.00 C ATOM 145 O LEU A 17 6.494 0.004 -1.608 1.00 0.00 O ATOM 146 CB LEU A 17 3.465 -0.763 -2.403 1.00 0.00 C ATOM 147 CG LEU A 17 2.620 -1.288 -3.633 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.116 -0.921 -3.551 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.178 -0.908 -5.028 1.00 0.00 C ATOM 0 H LEU A 17 3.463 -3.021 -1.238 1.00 0.00 H new ATOM 0 HA LEU A 17 5.366 -1.713 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.799 -0.723 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.763 0.262 -2.624 1.00 0.00 H new ATOM 0 HG LEU A 17 2.721 -2.369 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.598 -1.312 -4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.684 -1.355 -2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.007 0.163 -3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.528 -1.314 -5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.218 0.177 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.181 -1.319 -5.143 1.00 0.00 H new ATOM 150 N LEU A 18 5.490 -0.683 0.325 1.00 0.00 N ATOM 151 CA LEU A 18 6.333 0.172 1.233 1.00 0.00 C ATOM 152 C LEU A 18 7.862 -0.150 1.260 1.00 0.00 C ATOM 153 O LEU A 18 8.643 0.805 1.318 1.00 0.00 O ATOM 154 CB LEU A 18 5.728 0.265 2.674 1.00 0.00 C ATOM 155 CG LEU A 18 4.404 1.107 2.853 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.580 0.657 4.078 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.594 2.648 2.880 1.00 0.00 C ATOM 0 H LEU A 18 4.801 -1.254 0.814 1.00 0.00 H new ATOM 0 HA LEU A 18 6.289 1.158 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.532 -0.749 3.023 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.488 0.688 3.332 1.00 0.00 H new ATOM 0 HG LEU A 18 3.847 0.888 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.680 1.268 4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.299 -0.390 3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.178 0.775 4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.626 3.132 3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.247 2.920 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.043 2.976 1.943 1.00 0.00 H new ATOM 158 N ARG A 19 8.266 -1.442 1.182 1.00 0.00 N ATOM 159 CA ARG A 19 9.689 -1.863 0.946 1.00 0.00 C ATOM 160 C ARG A 19 10.259 -1.475 -0.466 1.00 0.00 C ATOM 161 O ARG A 19 11.438 -1.110 -0.506 1.00 0.00 O ATOM 162 CB ARG A 19 9.902 -3.383 1.220 1.00 0.00 C ATOM 163 CG ARG A 19 9.887 -3.832 2.707 1.00 0.00 C ATOM 164 CD ARG A 19 10.083 -5.340 2.907 1.00 0.00 C ATOM 165 NE ARG A 19 10.050 -5.676 4.354 1.00 0.00 N ATOM 166 CZ ARG A 19 9.809 -6.900 4.891 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.553 -8.027 4.209 1.00 0.00 N ATOM 168 NH2 ARG A 19 9.829 -6.990 6.207 1.00 0.00 N ATOM 0 H ARG A 19 7.623 -2.228 1.279 1.00 0.00 H new ATOM 0 HA ARG A 19 10.264 -1.288 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.127 -3.936 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.858 -3.677 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.672 -3.300 3.244 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.938 -3.537 3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.301 -5.888 2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.035 -5.650 2.476 1.00 0.00 H new ATOM 0 HE ARG A 19 10.225 -4.913 5.008 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.527 -8.011 3.189 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.385 -8.899 4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.019 -6.162 6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.654 -7.887 6.660 1.00 0.00 H new ATOM 169 N LEU A 20 9.460 -1.520 -1.569 1.00 0.00 N ATOM 170 CA LEU A 20 9.847 -0.958 -2.903 1.00 0.00 C ATOM 171 C LEU A 20 9.966 0.603 -2.961 1.00 0.00 C ATOM 172 O LEU A 20 11.007 1.090 -3.413 1.00 0.00 O ATOM 173 CB LEU A 20 8.909 -1.524 -4.041 1.00 0.00 C ATOM 174 CG LEU A 20 9.242 -2.934 -4.645 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.975 -3.611 -5.227 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.358 -2.894 -5.727 1.00 0.00 C ATOM 0 H LEU A 20 8.532 -1.944 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 20 10.866 -1.303 -3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.893 -1.562 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.906 -0.804 -4.859 1.00 0.00 H new ATOM 0 HG LEU A 20 9.621 -3.526 -3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.239 -4.586 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.235 -3.739 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.558 -2.986 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.538 -3.902 -6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.044 -2.251 -6.550 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.275 -2.501 -5.289 1.00 0.00 H new ATOM 177 N HIS A 21 8.907 1.343 -2.548 1.00 0.00 N ATOM 178 CA HIS A 21 8.760 2.801 -2.757 1.00 0.00 C ATOM 179 C HIS A 21 8.088 3.307 -1.455 1.00 0.00 C ATOM 180 O HIS A 21 6.911 3.011 -1.206 1.00 0.00 O ATOM 181 CB HIS A 21 7.897 3.078 -4.027 1.00 0.00 C ATOM 182 CG HIS A 21 8.649 2.949 -5.345 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.461 3.935 -5.881 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.588 1.844 -6.210 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.834 3.324 -7.049 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.365 2.069 -7.333 1.00 0.00 N ATOM 0 H HIS A 21 8.117 0.932 -2.051 1.00 0.00 H new ATOM 0 HA HIS A 21 9.705 3.313 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.054 2.387 -4.035 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.483 4.084 -3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.016 0.947 -6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.493 3.828 -7.741 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.539 1.471 -8.141 1.00 0.00 H new ATOM 187 N ALA A 22 8.876 4.017 -0.622 1.00 0.00 N ATOM 188 CA ALA A 22 8.420 4.545 0.695 1.00 0.00 C ATOM 189 C ALA A 22 7.550 5.836 0.662 1.00 0.00 C ATOM 190 O ALA A 22 6.554 5.860 1.396 1.00 0.00 O ATOM 191 CB ALA A 22 9.645 4.666 1.614 1.00 0.00 C ATOM 0 H ALA A 22 9.847 4.244 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 22 7.709 3.822 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.335 5.051 2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.102 3.685 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.369 5.348 1.168 1.00 0.00 H new ATOM 192 N GLY A 23 7.905 6.868 -0.143 1.00 0.00 N ATOM 193 CA GLY A 23 7.145 8.136 -0.240 1.00 0.00 C ATOM 194 C GLY A 23 7.507 9.164 0.840 1.00 0.00 C ATOM 195 O GLY A 23 8.344 8.960 1.722 1.00 0.00 O ATOM 0 H GLY A 23 8.729 6.843 -0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.319 8.578 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.080 7.915 -0.175 1.00 0.00 H new HETATM 196 N NH2 A 24 6.860 10.314 0.778 1.00 0.00 N TER 197 NH2 A 24