USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 Single : A 1 TYR OH : rot 123:sc= 0.0626 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -69:sc= 1.04 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -115:sc= 0.0453 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc=-0.00811 X(o=-0.0081,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.695 -2.340 2.842 1.00 0.00 C HETATM 2 O ACE A 0 -8.374 -2.559 4.014 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.135 -3.467 1.927 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.151 -3.278 1.579 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.463 -3.524 1.071 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.108 -4.410 2.473 1.00 0.00 H new ATOM 4 N TYR A 1 -8.594 -1.161 2.207 1.00 0.00 N ATOM 5 CA TYR A 1 -7.684 -0.065 2.647 1.00 0.00 C ATOM 6 C TYR A 1 -8.282 1.324 2.288 1.00 0.00 C ATOM 7 O TYR A 1 -9.085 1.451 1.356 1.00 0.00 O ATOM 8 CB TYR A 1 -6.321 -0.176 1.866 1.00 0.00 C ATOM 9 CG TYR A 1 -5.420 -1.380 2.180 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.599 -1.371 3.300 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.378 -2.460 1.310 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.836 -2.480 3.605 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.571 -3.543 1.595 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.821 -3.565 2.753 1.00 0.00 C ATOM 15 OH TYR A 1 -3.031 -4.647 3.039 1.00 0.00 O ATOM 0 H TYR A 1 -9.136 -0.931 1.374 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.547 -0.158 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.545 -0.192 0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.749 0.732 2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -4.558 -0.496 3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.976 -2.453 0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.250 -2.498 4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -4.526 -4.376 0.909 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.585 -5.454 3.085 1.00 0.00 H new ATOM 16 N THR A 2 -7.809 2.379 2.994 1.00 0.00 N ATOM 17 CA THR A 2 -7.947 3.775 2.578 1.00 0.00 C ATOM 18 C THR A 2 -6.677 4.440 3.157 1.00 0.00 C ATOM 19 O THR A 2 -6.455 4.444 4.379 1.00 0.00 O ATOM 20 CB THR A 2 -9.213 4.491 3.135 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.666 3.927 4.363 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.374 4.521 2.151 1.00 0.00 C ATOM 0 H THR A 2 -7.315 2.271 3.880 1.00 0.00 H new ATOM 0 HA THR A 2 -8.057 3.843 1.496 1.00 0.00 H new ATOM 0 HB THR A 2 -8.885 5.516 3.310 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.460 4.411 4.672 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.222 5.034 2.604 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.071 5.049 1.247 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.661 3.501 1.896 1.00 0.00 H new ATOM 23 N VAL A 3 -5.907 5.060 2.250 1.00 0.00 N ATOM 24 CA VAL A 3 -4.775 5.953 2.633 1.00 0.00 C ATOM 25 C VAL A 3 -4.898 7.074 1.512 1.00 0.00 C ATOM 26 O VAL A 3 -4.408 6.764 0.418 1.00 0.00 O ATOM 27 CB VAL A 3 -3.340 5.306 2.777 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.261 6.255 3.376 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.230 3.928 3.497 1.00 0.00 C ATOM 0 H VAL A 3 -6.038 4.967 1.243 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.860 6.310 3.659 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.139 5.118 1.722 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.308 5.729 3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.151 7.130 2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.567 6.571 4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.187 3.612 3.520 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.604 4.020 4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.822 3.188 2.959 1.00 0.00 H new ATOM 30 N PRO A 4 -5.562 8.290 1.630 1.00 0.00 N ATOM 31 CA PRO A 4 -5.780 9.241 0.497 1.00 0.00 C ATOM 32 C PRO A 4 -6.682 8.609 -0.603 1.00 0.00 C ATOM 33 O PRO A 4 -7.791 8.163 -0.291 1.00 0.00 O ATOM 34 CB PRO A 4 -6.387 10.488 1.164 1.00 0.00 C ATOM 35 CG PRO A 4 -6.942 10.022 2.508 1.00 0.00 C ATOM 36 CD PRO A 4 -6.003 8.890 2.902 1.00 0.00 C ATOM 0 HA PRO A 4 -4.866 9.497 -0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.633 11.263 1.301 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.175 10.917 0.545 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.936 10.825 3.246 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.972 9.678 2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.155 9.264 3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.512 8.156 3.527 1.00 0.00 H new ATOM 37 N SER A 5 -6.146 8.551 -1.834 1.00 0.00 N ATOM 38 CA SER A 5 -6.715 7.721 -2.935 1.00 0.00 C ATOM 39 C SER A 5 -6.348 6.200 -2.900 1.00 0.00 C ATOM 40 O SER A 5 -7.040 5.426 -3.569 1.00 0.00 O ATOM 41 CB SER A 5 -6.265 8.318 -4.274 1.00 0.00 C ATOM 42 OG SER A 5 -4.850 8.252 -4.412 1.00 0.00 O ATOM 0 H SER A 5 -5.311 9.071 -2.103 1.00 0.00 H new ATOM 0 HA SER A 5 -7.796 7.752 -2.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.739 7.779 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.593 9.355 -4.342 1.00 0.00 H new ATOM 0 HG SER A 5 -4.587 8.637 -5.274 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.868 0.418 -7.365 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.877 -0.469 -7.080 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.764 -0.178 -6.070 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.673 0.914 -5.371 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.725 1.806 -5.580 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.612 2.978 -4.804 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.437 3.240 -3.819 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.353 4.300 -3.054 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.349 5.230 -3.271 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.446 5.023 -4.286 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.559 3.893 -5.075 1.00 0.00 C HETATM 54 C9 PYA A 6 0.342 3.639 -6.095 1.00 0.00 C HETATM 55 C10 PYA A 6 0.237 2.497 -6.856 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.772 1.577 -6.616 1.00 0.00 C HETATM 57 CB PYA A 6 -3.263 4.383 -1.797 1.00 0.00 C HETATM 58 CA PYA A 6 -4.811 4.405 -2.024 1.00 0.00 C HETATM 59 N PYA A 6 -5.284 5.801 -2.163 1.00 0.00 N HETATM 60 C PYA A 6 -5.622 3.533 -1.051 1.00 0.00 C HETATM 61 O PYA A 6 -5.280 3.232 0.098 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.974 -1.394 -7.648 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -2.992 5.283 -1.244 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.029 3.533 -1.156 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.008 3.904 -2.972 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.143 4.351 -6.297 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.352 5.743 -4.467 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.276 6.118 -2.642 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.566 -0.883 -5.850 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.955 2.314 -7.656 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.157 0.213 -8.165 1.00 0.00 H new HETATM 0 H PYA A 6 -4.620 6.573 -2.105 1.00 0.00 H new ATOM 62 N THR A 7 -6.667 3.042 -1.727 1.00 0.00 N ATOM 63 CA THR A 7 -7.474 1.879 -1.341 1.00 0.00 C ATOM 64 C THR A 7 -6.785 0.798 -2.278 1.00 0.00 C ATOM 65 O THR A 7 -7.045 0.800 -3.489 1.00 0.00 O ATOM 66 CB THR A 7 -8.958 2.248 -1.642 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.376 3.226 -0.699 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.970 1.103 -1.605 1.00 0.00 C ATOM 0 H THR A 7 -6.988 3.464 -2.598 1.00 0.00 H new ATOM 0 HA THR A 7 -7.505 1.535 -0.307 1.00 0.00 H new ATOM 0 HB THR A 7 -8.953 2.597 -2.675 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.431 2.820 0.191 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.964 1.489 -1.831 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.696 0.351 -2.345 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.973 0.652 -0.613 1.00 0.00 H new ATOM 69 N PHE A 8 -5.873 -0.044 -1.731 1.00 0.00 N ATOM 70 CA PHE A 8 -4.929 -0.895 -2.512 1.00 0.00 C ATOM 71 C PHE A 8 -5.710 -2.176 -3.012 1.00 0.00 C ATOM 72 O PHE A 8 -6.709 -1.995 -3.719 1.00 0.00 O ATOM 73 CB PHE A 8 -3.630 -1.056 -1.627 1.00 0.00 C ATOM 74 CG PHE A 8 -2.806 0.159 -1.130 1.00 0.00 C ATOM 75 CD1 PHE A 8 -1.788 0.684 -1.907 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.983 0.649 0.160 1.00 0.00 C ATOM 77 CE1 PHE A 8 -0.927 1.632 -1.386 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.125 1.599 0.675 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.075 2.068 -0.085 1.00 0.00 C ATOM 0 H PHE A 8 -5.768 -0.155 -0.723 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.557 -0.478 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.924 -1.617 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.944 -1.688 -2.191 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.665 0.351 -2.927 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.800 0.282 0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.135 2.033 -2.000 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.276 1.976 1.676 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.372 2.772 0.335 1.00 0.00 H new ATOM 80 N SER A 9 -5.268 -3.401 -2.670 1.00 0.00 N ATOM 81 CA SER A 9 -6.020 -4.661 -2.845 1.00 0.00 C ATOM 82 C SER A 9 -6.310 -5.046 -1.400 1.00 0.00 C ATOM 83 O SER A 9 -7.142 -4.357 -0.791 1.00 0.00 O ATOM 84 CB SER A 9 -5.336 -5.613 -3.856 1.00 0.00 C ATOM 85 OG SER A 9 -5.174 -4.978 -5.117 1.00 0.00 O ATOM 0 H SER A 9 -4.349 -3.547 -2.251 1.00 0.00 H new ATOM 0 HA SER A 9 -6.977 -4.642 -3.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.364 -5.921 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.934 -6.517 -3.973 1.00 0.00 H new ATOM 0 HG SER A 9 -4.738 -5.596 -5.741 1.00 0.00 H new ATOM 86 N ARG A 10 -5.650 -6.076 -0.828 1.00 0.00 N ATOM 87 CA ARG A 10 -6.118 -6.711 0.426 1.00 0.00 C ATOM 88 C ARG A 10 -5.003 -6.977 1.479 1.00 0.00 C ATOM 89 O ARG A 10 -5.108 -6.396 2.567 1.00 0.00 O ATOM 90 CB ARG A 10 -7.022 -7.925 -0.014 1.00 0.00 C ATOM 91 CG ARG A 10 -8.475 -7.648 -0.498 1.00 0.00 C ATOM 92 CD ARG A 10 -9.573 -7.429 0.567 1.00 0.00 C ATOM 93 NE ARG A 10 -10.038 -8.697 1.202 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.595 -9.226 2.372 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.655 -8.700 3.171 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.142 -10.363 2.760 1.00 0.00 N ATOM 0 H ARG A 10 -4.797 -6.484 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.727 -6.031 1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.502 -8.448 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.082 -8.613 0.829 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.450 -6.765 -1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.782 -8.485 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.192 -6.762 1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.424 -6.929 0.105 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.761 -9.219 0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.203 -7.822 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.392 -9.178 4.033 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.863 -10.803 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.844 -10.801 3.632 1.00 0.00 H new ATOM 97 N SER A 11 -3.954 -7.794 1.200 1.00 0.00 N ATOM 98 CA SER A 11 -2.755 -7.958 2.091 1.00 0.00 C ATOM 99 C SER A 11 -1.375 -8.035 1.398 1.00 0.00 C ATOM 100 O SER A 11 -0.402 -7.610 2.032 1.00 0.00 O ATOM 101 CB SER A 11 -2.930 -9.169 3.024 1.00 0.00 C ATOM 102 OG SER A 11 -2.996 -10.365 2.260 1.00 0.00 O ATOM 0 H SER A 11 -3.907 -8.361 0.353 1.00 0.00 H new ATOM 0 HA SER A 11 -2.731 -7.023 2.650 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.097 -9.221 3.726 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.839 -9.055 3.615 1.00 0.00 H new ATOM 0 HG SER A 11 -3.106 -11.131 2.861 1.00 0.00 H new ATOM 103 N ASP A 12 -1.277 -8.528 0.142 1.00 0.00 N ATOM 104 CA ASP A 12 -0.042 -8.432 -0.696 1.00 0.00 C ATOM 105 C ASP A 12 0.482 -6.995 -1.000 1.00 0.00 C ATOM 106 O ASP A 12 1.698 -6.803 -0.933 1.00 0.00 O ATOM 107 CB ASP A 12 -0.226 -9.266 -1.998 1.00 0.00 C ATOM 108 CG ASP A 12 -0.145 -10.784 -1.815 1.00 0.00 C ATOM 109 OD1 ASP A 12 -0.991 -11.348 -1.089 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.764 -11.413 -2.399 1.00 0.00 O ATOM 0 H ASP A 12 -2.047 -9.005 -0.326 1.00 0.00 H new ATOM 0 HA ASP A 12 0.753 -8.853 -0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.194 -9.020 -2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.535 -8.961 -2.717 1.00 0.00 H new ATOM 111 N GLU A 13 -0.411 -6.033 -1.293 1.00 0.00 N ATOM 112 CA GLU A 13 -0.058 -4.682 -1.810 1.00 0.00 C ATOM 113 C GLU A 13 0.587 -3.719 -0.767 1.00 0.00 C ATOM 114 O GLU A 13 1.618 -3.142 -1.119 1.00 0.00 O ATOM 115 CB GLU A 13 -1.298 -4.013 -2.452 1.00 0.00 C ATOM 116 CG GLU A 13 -1.951 -4.576 -3.718 1.00 0.00 C ATOM 117 CD GLU A 13 -1.165 -4.385 -5.013 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.229 -5.172 -5.271 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.482 -3.447 -5.777 1.00 0.00 O ATOM 0 H GLU A 13 -1.416 -6.166 -1.178 1.00 0.00 H new ATOM 0 HA GLU A 13 0.717 -4.859 -2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.072 -3.981 -1.685 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.023 -2.981 -2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.121 -5.643 -3.573 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.929 -4.111 -3.837 1.00 0.00 H new ATOM 120 N LEU A 14 0.022 -3.529 0.459 1.00 0.00 N ATOM 121 CA LEU A 14 0.625 -2.674 1.527 1.00 0.00 C ATOM 122 C LEU A 14 2.065 -3.092 1.977 1.00 0.00 C ATOM 123 O LEU A 14 2.898 -2.202 2.175 1.00 0.00 O ATOM 124 CB LEU A 14 -0.417 -2.543 2.699 1.00 0.00 C ATOM 125 CG LEU A 14 -0.299 -1.515 3.881 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.789 -1.855 4.920 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.316 -0.021 3.473 1.00 0.00 C ATOM 0 H LEU A 14 -0.860 -3.961 0.735 1.00 0.00 H new ATOM 0 HA LEU A 14 0.816 -1.685 1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.381 -2.351 2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.478 -3.529 3.160 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.245 -1.652 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.799 -1.092 5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.575 -2.826 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.762 -1.887 4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.229 0.601 4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.521 0.183 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.252 0.206 2.962 1.00 0.00 H new ATOM 128 N ALA A 15 2.331 -4.412 2.075 1.00 0.00 N ATOM 129 CA ALA A 15 3.688 -4.982 2.254 1.00 0.00 C ATOM 130 C ALA A 15 4.609 -4.991 0.997 1.00 0.00 C ATOM 131 O ALA A 15 5.784 -4.653 1.166 1.00 0.00 O ATOM 132 CB ALA A 15 3.468 -6.399 2.826 1.00 0.00 C ATOM 0 H ALA A 15 1.601 -5.123 2.032 1.00 0.00 H new ATOM 0 HA ALA A 15 4.250 -4.332 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.433 -6.881 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.937 -6.330 3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.879 -6.988 2.123 1.00 0.00 H new ATOM 133 N LYS A 16 4.117 -5.309 -0.232 1.00 0.00 N ATOM 134 CA LYS A 16 4.859 -5.125 -1.526 1.00 0.00 C ATOM 135 C LYS A 16 5.320 -3.640 -1.787 1.00 0.00 C ATOM 136 O LYS A 16 6.508 -3.428 -2.044 1.00 0.00 O ATOM 137 CB LYS A 16 3.948 -5.760 -2.637 1.00 0.00 C ATOM 138 CG LYS A 16 4.408 -5.912 -4.108 1.00 0.00 C ATOM 139 CD LYS A 16 4.506 -4.656 -5.020 1.00 0.00 C ATOM 140 CE LYS A 16 3.203 -4.064 -5.612 1.00 0.00 C ATOM 141 NZ LYS A 16 2.655 -4.845 -6.740 1.00 0.00 N ATOM 0 H LYS A 16 3.186 -5.705 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 16 5.821 -5.636 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.683 -6.758 -2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.028 -5.175 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.392 -6.382 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.727 -6.613 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.996 -3.869 -4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.165 -4.902 -5.852 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.452 -4.003 -4.825 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.397 -3.045 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.692 -4.274 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.218 -5.710 -6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.668 -5.102 -6.537 1.00 0.00 H new ATOM 142 N LEU A 17 4.390 -2.663 -1.667 1.00 0.00 N ATOM 143 CA LEU A 17 4.595 -1.227 -1.949 1.00 0.00 C ATOM 144 C LEU A 17 5.463 -0.475 -0.900 1.00 0.00 C ATOM 145 O LEU A 17 6.334 0.270 -1.362 1.00 0.00 O ATOM 146 CB LEU A 17 3.248 -0.509 -2.262 1.00 0.00 C ATOM 147 CG LEU A 17 2.438 -0.944 -3.555 1.00 0.00 C ATOM 148 CD1 LEU A 17 0.906 -0.864 -3.384 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.872 -0.242 -4.864 1.00 0.00 C ATOM 0 H LEU A 17 3.439 -2.865 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 17 5.201 -1.190 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.594 -0.643 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.453 0.558 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 17 2.709 -1.994 -3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.420 -1.176 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.596 -1.521 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.619 0.162 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.261 -0.605 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.740 0.835 -4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.921 -0.461 -5.064 1.00 0.00 H new ATOM 150 N LEU A 18 5.276 -0.649 0.444 1.00 0.00 N ATOM 151 CA LEU A 18 6.215 -0.078 1.469 1.00 0.00 C ATOM 152 C LEU A 18 7.629 -0.747 1.552 1.00 0.00 C ATOM 153 O LEU A 18 8.533 -0.099 2.090 1.00 0.00 O ATOM 154 CB LEU A 18 5.488 0.022 2.855 1.00 0.00 C ATOM 155 CG LEU A 18 4.394 1.164 3.000 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.198 0.756 3.881 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.958 2.537 3.433 1.00 0.00 C ATOM 0 H LEU A 18 4.496 -1.172 0.841 1.00 0.00 H new ATOM 0 HA LEU A 18 6.466 0.925 1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.010 -0.936 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.243 0.173 3.626 1.00 0.00 H new ATOM 0 HG LEU A 18 4.023 1.292 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.489 1.582 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.707 -0.115 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.551 0.512 4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.144 3.258 3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.447 2.440 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.682 2.882 2.695 1.00 0.00 H new ATOM 158 N ARG A 19 7.822 -1.974 1.002 1.00 0.00 N ATOM 159 CA ARG A 19 9.164 -2.602 0.770 1.00 0.00 C ATOM 160 C ARG A 19 9.947 -1.938 -0.422 1.00 0.00 C ATOM 161 O ARG A 19 11.133 -1.658 -0.223 1.00 0.00 O ATOM 162 CB ARG A 19 9.050 -4.154 0.585 1.00 0.00 C ATOM 163 CG ARG A 19 8.733 -5.036 1.827 1.00 0.00 C ATOM 164 CD ARG A 19 9.896 -5.453 2.746 1.00 0.00 C ATOM 165 NE ARG A 19 10.336 -4.366 3.665 1.00 0.00 N ATOM 166 CZ ARG A 19 11.117 -4.510 4.766 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.634 -5.659 5.224 1.00 0.00 N ATOM 168 NH2 ARG A 19 11.395 -3.415 5.450 1.00 0.00 N ATOM 0 H ARG A 19 7.048 -2.566 0.702 1.00 0.00 H new ATOM 0 HA ARG A 19 9.750 -2.415 1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.276 -4.342 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.991 -4.506 0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.004 -4.502 2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.247 -5.945 1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.592 -6.318 3.336 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.741 -5.766 2.133 1.00 0.00 H new ATOM 0 HE ARG A 19 10.020 -3.421 3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.450 -6.533 4.731 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.211 -5.659 6.065 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.027 -2.515 5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.978 -3.470 6.285 1.00 0.00 H new ATOM 169 N LEU A 20 9.312 -1.682 -1.602 1.00 0.00 N ATOM 170 CA LEU A 20 9.922 -0.928 -2.740 1.00 0.00 C ATOM 171 C LEU A 20 10.055 0.612 -2.514 1.00 0.00 C ATOM 172 O LEU A 20 11.169 1.124 -2.667 1.00 0.00 O ATOM 173 CB LEU A 20 9.185 -1.274 -4.094 1.00 0.00 C ATOM 174 CG LEU A 20 9.603 -2.580 -4.858 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.447 -3.112 -5.740 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.885 -2.406 -5.722 1.00 0.00 C ATOM 0 H LEU A 20 8.359 -1.993 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 20 10.955 -1.271 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.117 -1.339 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.325 -0.433 -4.773 1.00 0.00 H new ATOM 0 HG LEU A 20 9.833 -3.310 -4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.769 -4.017 -6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.585 -3.339 -5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.171 -2.355 -6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.117 -3.346 -6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.718 -1.629 -6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.719 -2.120 -5.082 1.00 0.00 H new ATOM 177 N HIS A 21 8.940 1.321 -2.204 1.00 0.00 N ATOM 178 CA HIS A 21 8.855 2.803 -2.227 1.00 0.00 C ATOM 179 C HIS A 21 8.013 3.205 -0.991 1.00 0.00 C ATOM 180 O HIS A 21 6.839 2.823 -0.889 1.00 0.00 O ATOM 181 CB HIS A 21 8.190 3.272 -3.555 1.00 0.00 C ATOM 182 CG HIS A 21 9.081 3.201 -4.790 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.054 4.132 -5.114 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.007 2.206 -5.779 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.498 3.604 -6.298 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.934 2.451 -6.777 1.00 0.00 N ATOM 0 H HIS A 21 8.065 0.874 -1.928 1.00 0.00 H new ATOM 0 HA HIS A 21 9.837 3.274 -2.185 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.303 2.664 -3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.852 4.301 -3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.324 1.369 -5.763 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.287 4.093 -6.850 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.139 1.924 -7.626 1.00 0.00 H new ATOM 187 N ALA A 22 8.639 3.956 -0.060 1.00 0.00 N ATOM 188 CA ALA A 22 8.007 4.418 1.214 1.00 0.00 C ATOM 189 C ALA A 22 8.019 5.958 1.460 1.00 0.00 C ATOM 190 O ALA A 22 6.974 6.464 1.885 1.00 0.00 O ATOM 191 CB ALA A 22 8.619 3.622 2.380 1.00 0.00 C ATOM 0 H ALA A 22 9.605 4.266 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 22 6.940 4.210 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.169 3.947 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.428 2.559 2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.694 3.796 2.414 1.00 0.00 H new ATOM 192 N GLY A 23 9.144 6.670 1.215 1.00 0.00 N ATOM 193 CA GLY A 23 9.239 8.130 1.423 1.00 0.00 C ATOM 194 C GLY A 23 10.646 8.696 1.191 1.00 0.00 C ATOM 195 O GLY A 23 11.614 8.007 0.863 1.00 0.00 O ATOM 0 H GLY A 23 10.006 6.249 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.541 8.630 0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.926 8.364 2.440 1.00 0.00 H new HETATM 196 N NH2 A 24 10.773 9.999 1.366 1.00 0.00 N TER 197 NH2 A 24