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 0:sc= 0.728 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 48:sc= 0.278 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.827 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -23:sc= 0.935 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc=-0.00114 X(o=-0.0011,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.282 -1.709 0.680 1.00 0.00 C HETATM 2 O ACE A 0 -11.257 -1.692 1.437 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.314 -2.549 -0.593 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.182 -1.901 -1.460 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.510 -3.285 -0.564 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.273 -3.062 -0.666 1.00 0.00 H new ATOM 4 N TYR A 1 -9.118 -1.071 0.899 1.00 0.00 N ATOM 5 CA TYR A 1 -8.726 -0.466 2.202 1.00 0.00 C ATOM 6 C TYR A 1 -8.172 0.958 1.957 1.00 0.00 C ATOM 7 O TYR A 1 -6.998 1.104 1.586 1.00 0.00 O ATOM 8 CB TYR A 1 -7.706 -1.399 2.916 1.00 0.00 C ATOM 9 CG TYR A 1 -6.331 -1.672 2.242 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.225 -2.615 1.226 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.191 -0.996 2.648 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.983 -3.055 0.821 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.950 -1.436 2.238 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.848 -2.489 1.353 1.00 0.00 C ATOM 15 OH TYR A 1 -2.628 -2.961 0.965 1.00 0.00 O ATOM 0 H TYR A 1 -8.410 -0.955 0.174 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.588 -0.367 2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.511 -0.979 3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.193 -2.362 3.070 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.116 -3.003 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.274 -0.127 3.284 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.901 -3.843 0.087 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.057 -0.956 2.610 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.749 -3.687 0.318 1.00 0.00 H new ATOM 16 N THR A 2 -8.996 2.018 2.136 1.00 0.00 N ATOM 17 CA THR A 2 -8.625 3.399 1.713 1.00 0.00 C ATOM 18 C THR A 2 -7.626 3.993 2.758 1.00 0.00 C ATOM 19 O THR A 2 -7.943 4.129 3.943 1.00 0.00 O ATOM 20 CB THR A 2 -9.859 4.332 1.528 1.00 0.00 C ATOM 21 OG1 THR A 2 -11.010 3.616 1.089 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.683 5.504 0.546 1.00 0.00 C ATOM 0 H THR A 2 -9.918 1.949 2.567 1.00 0.00 H new ATOM 0 HA THR A 2 -8.153 3.337 0.733 1.00 0.00 H new ATOM 0 HB THR A 2 -9.978 4.744 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.762 4.236 0.987 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.606 6.082 0.500 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.870 6.145 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.448 5.116 -0.445 1.00 0.00 H new ATOM 23 N VAL A 3 -6.464 4.332 2.215 1.00 0.00 N ATOM 24 CA VAL A 3 -5.379 5.102 2.916 1.00 0.00 C ATOM 25 C VAL A 3 -5.411 6.476 2.109 1.00 0.00 C ATOM 26 O VAL A 3 -5.046 6.394 0.928 1.00 0.00 O ATOM 27 CB VAL A 3 -3.940 4.449 2.987 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.882 5.254 3.807 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.869 2.965 3.461 1.00 0.00 C ATOM 0 H VAL A 3 -6.219 4.086 1.256 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.573 5.174 3.986 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.687 4.481 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.931 4.722 3.794 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.752 6.241 3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.224 5.361 4.836 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.830 2.634 3.467 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.281 2.884 4.467 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.446 2.338 2.781 1.00 0.00 H new ATOM 30 N PRO A 4 -5.858 7.705 2.582 1.00 0.00 N ATOM 31 CA PRO A 4 -6.049 8.923 1.729 1.00 0.00 C ATOM 32 C PRO A 4 -6.932 8.658 0.465 1.00 0.00 C ATOM 33 O PRO A 4 -8.152 8.481 0.575 1.00 0.00 O ATOM 34 CB PRO A 4 -6.651 9.956 2.700 1.00 0.00 C ATOM 35 CG PRO A 4 -6.128 9.547 4.070 1.00 0.00 C ATOM 36 CD PRO A 4 -6.095 8.024 4.004 1.00 0.00 C ATOM 0 HA PRO A 4 -5.116 9.274 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.340 10.969 2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.740 9.940 2.671 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.138 9.961 4.261 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.780 9.899 4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.304 7.619 4.636 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.034 7.594 4.353 1.00 0.00 H new ATOM 37 N SER A 5 -6.255 8.538 -0.694 1.00 0.00 N ATOM 38 CA SER A 5 -6.857 8.017 -1.956 1.00 0.00 C ATOM 39 C SER A 5 -6.068 6.756 -2.449 1.00 0.00 C ATOM 40 O SER A 5 -5.381 6.775 -3.480 1.00 0.00 O ATOM 41 CB SER A 5 -6.928 9.187 -2.954 1.00 0.00 C ATOM 42 OG SER A 5 -5.620 9.611 -3.313 1.00 0.00 O ATOM 0 H SER A 5 -5.273 8.798 -0.791 1.00 0.00 H new ATOM 0 HA SER A 5 -7.876 7.656 -1.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.475 8.880 -3.845 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.478 10.018 -2.512 1.00 0.00 H new ATOM 0 HG SER A 5 -5.075 8.830 -3.544 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.866 1.243 -7.279 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.815 0.260 -7.157 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.755 0.354 -6.155 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.769 1.349 -5.318 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.884 2.325 -5.368 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.894 3.402 -4.453 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.767 3.485 -3.473 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.834 4.498 -2.643 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.916 5.533 -2.736 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.950 5.495 -3.708 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.921 4.432 -4.590 1.00 0.00 C HETATM 54 C9 PYA A 6 0.033 4.369 -5.593 1.00 0.00 C HETATM 55 C10 PYA A 6 0.052 3.315 -6.477 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.885 2.299 -6.385 1.00 0.00 C HETATM 57 CB PYA A 6 -3.868 4.460 -1.482 1.00 0.00 C HETATM 58 CA PYA A 6 -5.402 4.380 -1.861 1.00 0.00 C HETATM 59 N PYA A 6 -6.155 5.655 -1.654 1.00 0.00 N HETATM 60 C PYA A 6 -6.174 3.204 -1.219 1.00 0.00 C HETATM 61 O PYA A 6 -5.869 2.751 -0.110 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.825 -0.585 -7.845 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.720 5.351 -0.873 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.633 3.601 -0.853 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.357 4.187 -2.933 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.775 5.162 -5.682 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.213 6.295 -3.784 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.962 6.371 -2.041 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.509 -0.428 -6.061 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.812 3.279 -7.258 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.112 1.193 -8.065 1.00 0.00 H new ATOM 62 N THR A 7 -7.143 2.686 -2.009 1.00 0.00 N ATOM 63 CA THR A 7 -7.848 1.412 -1.746 1.00 0.00 C ATOM 64 C THR A 7 -7.101 0.384 -2.656 1.00 0.00 C ATOM 65 O THR A 7 -7.414 0.322 -3.851 1.00 0.00 O ATOM 66 CB THR A 7 -9.396 1.571 -1.921 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.007 0.383 -1.453 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.024 1.865 -3.307 1.00 0.00 C ATOM 0 H THR A 7 -7.461 3.150 -2.860 1.00 0.00 H new ATOM 0 HA THR A 7 -7.808 1.052 -0.718 1.00 0.00 H new ATOM 0 HB THR A 7 -9.582 2.491 -1.367 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.980 0.455 -1.549 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.107 1.938 -3.208 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.631 2.806 -3.692 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.776 1.059 -3.997 1.00 0.00 H new ATOM 69 N PHE A 8 -6.089 -0.348 -2.116 1.00 0.00 N ATOM 70 CA PHE A 8 -5.122 -1.156 -2.929 1.00 0.00 C ATOM 71 C PHE A 8 -5.802 -2.500 -3.386 1.00 0.00 C ATOM 72 O PHE A 8 -6.569 -2.439 -4.352 1.00 0.00 O ATOM 73 CB PHE A 8 -3.718 -1.269 -2.234 1.00 0.00 C ATOM 74 CG PHE A 8 -2.953 -0.040 -1.706 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.319 0.504 -0.481 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.793 0.412 -2.326 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.514 1.442 0.125 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.001 1.365 -1.718 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.363 1.882 -0.494 1.00 0.00 C ATOM 0 H PHE A 8 -5.916 -0.398 -1.112 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.878 -0.639 -3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.842 -1.945 -1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.057 -1.765 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.236 0.191 -0.004 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.510 0.015 -3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.786 1.836 1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.098 1.705 -2.202 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.746 2.631 -0.020 1.00 0.00 H new ATOM 80 N SER A 9 -5.562 -3.652 -2.711 1.00 0.00 N ATOM 81 CA SER A 9 -6.272 -4.930 -2.908 1.00 0.00 C ATOM 82 C SER A 9 -6.570 -5.351 -1.466 1.00 0.00 C ATOM 83 O SER A 9 -7.570 -4.838 -0.948 1.00 0.00 O ATOM 84 CB SER A 9 -5.504 -5.867 -3.876 1.00 0.00 C ATOM 85 OG SER A 9 -5.357 -5.252 -5.148 1.00 0.00 O ATOM 0 H SER A 9 -4.843 -3.713 -1.991 1.00 0.00 H new ATOM 0 HA SER A 9 -7.216 -4.915 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.523 -6.102 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.040 -6.810 -3.981 1.00 0.00 H new ATOM 0 HG SER A 9 -4.869 -5.854 -5.748 1.00 0.00 H new ATOM 86 N ARG A 10 -5.792 -6.249 -0.796 1.00 0.00 N ATOM 87 CA ARG A 10 -6.186 -6.834 0.517 1.00 0.00 C ATOM 88 C ARG A 10 -4.912 -7.181 1.347 1.00 0.00 C ATOM 89 O ARG A 10 -4.462 -8.331 1.333 1.00 0.00 O ATOM 90 CB ARG A 10 -7.331 -7.894 0.360 1.00 0.00 C ATOM 91 CG ARG A 10 -6.975 -9.313 -0.122 1.00 0.00 C ATOM 92 CD ARG A 10 -8.144 -10.288 -0.369 1.00 0.00 C ATOM 93 NE ARG A 10 -8.702 -10.881 0.880 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.586 -11.909 0.958 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.116 -12.576 -0.077 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.957 -12.287 2.167 1.00 0.00 N ATOM 0 H ARG A 10 -4.892 -6.581 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.688 -6.110 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.826 -7.989 1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.065 -7.485 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.409 -9.223 -1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.310 -9.763 0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.939 -9.762 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.804 -11.092 -1.022 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.389 -10.475 1.762 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.861 -12.323 -1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.775 -13.337 0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.582 -11.812 2.988 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.619 -13.054 2.281 1.00 0.00 H new ATOM 97 N SER A 11 -4.354 -6.170 2.066 1.00 0.00 N ATOM 98 CA SER A 11 -3.095 -6.245 2.889 1.00 0.00 C ATOM 99 C SER A 11 -1.746 -6.586 2.197 1.00 0.00 C ATOM 100 O SER A 11 -0.743 -5.978 2.592 1.00 0.00 O ATOM 101 CB SER A 11 -3.238 -7.070 4.189 1.00 0.00 C ATOM 102 OG SER A 11 -3.373 -8.446 3.870 1.00 0.00 O ATOM 0 H SER A 11 -4.777 -5.242 2.096 1.00 0.00 H new ATOM 0 HA SER A 11 -3.004 -5.183 3.117 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.366 -6.918 4.825 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.107 -6.731 4.753 1.00 0.00 H new ATOM 0 HG SER A 11 -3.714 -8.538 2.956 1.00 0.00 H new ATOM 103 N ASP A 12 -1.701 -7.505 1.208 1.00 0.00 N ATOM 104 CA ASP A 12 -0.480 -7.824 0.403 1.00 0.00 C ATOM 105 C ASP A 12 0.200 -6.669 -0.394 1.00 0.00 C ATOM 106 O ASP A 12 1.422 -6.720 -0.549 1.00 0.00 O ATOM 107 CB ASP A 12 -0.808 -9.033 -0.515 1.00 0.00 C ATOM 108 CG ASP A 12 0.402 -9.846 -0.988 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.927 -10.660 -0.197 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.827 -9.671 -2.150 1.00 0.00 O ATOM 0 H ASP A 12 -2.514 -8.057 0.936 1.00 0.00 H new ATOM 0 HA ASP A 12 0.291 -8.053 1.139 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.486 -9.699 0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.344 -8.668 -1.391 1.00 0.00 H new ATOM 111 N GLU A 13 -0.579 -5.680 -0.869 1.00 0.00 N ATOM 112 CA GLU A 13 -0.108 -4.563 -1.735 1.00 0.00 C ATOM 113 C GLU A 13 0.691 -3.486 -0.921 1.00 0.00 C ATOM 114 O GLU A 13 1.881 -3.349 -1.204 1.00 0.00 O ATOM 115 CB GLU A 13 -1.321 -3.967 -2.514 1.00 0.00 C ATOM 116 CG GLU A 13 -2.050 -4.778 -3.602 1.00 0.00 C ATOM 117 CD GLU A 13 -1.286 -4.914 -4.917 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.280 -3.949 -5.713 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.691 -5.986 -5.160 1.00 0.00 O ATOM 0 H GLU A 13 -1.576 -5.626 -0.662 1.00 0.00 H new ATOM 0 HA GLU A 13 0.602 -4.951 -2.465 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.069 -3.687 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.976 -3.045 -2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.258 -5.775 -3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.012 -4.307 -3.804 1.00 0.00 H new ATOM 120 N LEU A 14 0.108 -2.785 0.097 1.00 0.00 N ATOM 121 CA LEU A 14 0.806 -1.818 1.016 1.00 0.00 C ATOM 122 C LEU A 14 2.198 -2.301 1.560 1.00 0.00 C ATOM 123 O LEU A 14 3.174 -1.565 1.391 1.00 0.00 O ATOM 124 CB LEU A 14 -0.242 -1.395 2.112 1.00 0.00 C ATOM 125 CG LEU A 14 0.093 -0.268 3.161 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.031 1.180 2.617 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.735 -0.403 4.464 1.00 0.00 C ATOM 0 H LEU A 14 -0.885 -2.876 0.311 1.00 0.00 H new ATOM 0 HA LEU A 14 1.120 -0.937 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.146 -1.085 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.494 -2.293 2.677 1.00 0.00 H new ATOM 0 HG LEU A 14 1.147 -0.435 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.218 1.888 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.655 1.314 1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.053 1.356 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.465 0.398 5.152 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.797 -0.336 4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.526 -1.366 4.930 1.00 0.00 H new ATOM 128 N ALA A 15 2.275 -3.527 2.124 1.00 0.00 N ATOM 129 CA ALA A 15 3.554 -4.198 2.475 1.00 0.00 C ATOM 130 C ALA A 15 4.524 -4.575 1.316 1.00 0.00 C ATOM 131 O ALA A 15 5.733 -4.495 1.543 1.00 0.00 O ATOM 132 CB ALA A 15 3.157 -5.427 3.310 1.00 0.00 C ATOM 0 H ALA A 15 1.451 -4.084 2.351 1.00 0.00 H new ATOM 0 HA ALA A 15 4.164 -3.472 3.013 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.054 -5.972 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.620 -5.103 4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.516 -6.078 2.716 1.00 0.00 H new ATOM 133 N LYS A 16 4.020 -4.914 0.106 1.00 0.00 N ATOM 134 CA LYS A 16 4.820 -5.056 -1.152 1.00 0.00 C ATOM 135 C LYS A 16 5.410 -3.678 -1.651 1.00 0.00 C ATOM 136 O LYS A 16 6.635 -3.584 -1.772 1.00 0.00 O ATOM 137 CB LYS A 16 3.890 -5.855 -2.135 1.00 0.00 C ATOM 138 CG LYS A 16 4.301 -6.154 -3.595 1.00 0.00 C ATOM 139 CD LYS A 16 5.285 -7.322 -3.822 1.00 0.00 C ATOM 140 CE LYS A 16 5.476 -7.655 -5.309 1.00 0.00 C ATOM 141 NZ LYS A 16 6.449 -8.746 -5.471 1.00 0.00 N ATOM 0 H LYS A 16 3.027 -5.102 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 16 5.745 -5.620 -1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.687 -6.816 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.944 -5.316 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.396 -6.358 -4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.745 -5.251 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.250 -7.069 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.920 -8.206 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.521 -7.943 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.820 -6.770 -5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.567 -8.959 -6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.364 -8.458 -5.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.105 -9.594 -4.976 1.00 0.00 H new ATOM 142 N LEU A 17 4.561 -2.637 -1.850 1.00 0.00 N ATOM 143 CA LEU A 17 4.940 -1.261 -2.238 1.00 0.00 C ATOM 144 C LEU A 17 5.860 -0.507 -1.217 1.00 0.00 C ATOM 145 O LEU A 17 6.848 0.057 -1.699 1.00 0.00 O ATOM 146 CB LEU A 17 3.692 -0.432 -2.676 1.00 0.00 C ATOM 147 CG LEU A 17 2.892 -0.757 -4.001 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.005 -2.034 -3.949 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.007 0.436 -4.453 1.00 0.00 C ATOM 0 H LEU A 17 3.553 -2.742 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 17 5.585 -1.373 -3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.976 -0.485 -1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.015 0.606 -2.751 1.00 0.00 H new ATOM 0 HG LEU A 17 3.684 -0.948 -4.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.500 -2.166 -4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.630 -2.903 -3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.262 -1.929 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.476 0.169 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.287 0.672 -3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.637 1.306 -4.640 1.00 0.00 H new ATOM 150 N LEU A 18 5.592 -0.507 0.121 1.00 0.00 N ATOM 151 CA LEU A 18 6.541 0.036 1.146 1.00 0.00 C ATOM 152 C LEU A 18 7.882 -0.758 1.341 1.00 0.00 C ATOM 153 O LEU A 18 8.822 -0.145 1.857 1.00 0.00 O ATOM 154 CB LEU A 18 5.755 0.319 2.479 1.00 0.00 C ATOM 155 CG LEU A 18 4.803 1.583 2.546 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.426 1.426 1.851 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.583 2.112 3.989 1.00 0.00 C ATOM 0 H LEU A 18 4.728 -0.876 0.517 1.00 0.00 H new ATOM 0 HA LEU A 18 6.923 0.978 0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.152 -0.561 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.487 0.414 3.281 1.00 0.00 H new ATOM 0 HG LEU A 18 5.366 2.317 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.857 2.350 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.575 1.212 0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.877 0.606 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.922 2.978 3.962 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.131 1.329 4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.541 2.401 4.421 1.00 0.00 H new ATOM 158 N ARG A 19 7.986 -2.043 0.911 1.00 0.00 N ATOM 159 CA ARG A 19 9.281 -2.792 0.792 1.00 0.00 C ATOM 160 C ARG A 19 10.168 -2.301 -0.409 1.00 0.00 C ATOM 161 O ARG A 19 11.367 -2.108 -0.177 1.00 0.00 O ATOM 162 CB ARG A 19 9.051 -4.344 0.745 1.00 0.00 C ATOM 163 CG ARG A 19 8.664 -5.090 2.053 1.00 0.00 C ATOM 164 CD ARG A 19 9.822 -5.494 2.977 1.00 0.00 C ATOM 165 NE ARG A 19 9.313 -6.186 4.189 1.00 0.00 N ATOM 166 CZ ARG A 19 10.016 -6.450 5.320 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.300 -6.132 5.547 1.00 0.00 N ATOM 168 NH2 ARG A 19 9.376 -7.078 6.289 1.00 0.00 N ATOM 0 H ARG A 19 7.175 -2.597 0.634 1.00 0.00 H new ATOM 0 HA ARG A 19 9.845 -2.567 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.268 -4.538 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.965 -4.800 0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.981 -4.456 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.113 -5.991 1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.510 -6.148 2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.387 -4.608 3.269 1.00 0.00 H new ATOM 0 HE ARG A 19 8.340 -6.493 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.839 -5.645 4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.737 -6.377 6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.398 -7.341 6.167 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.859 -7.300 7.159 1.00 0.00 H new ATOM 169 N LEU A 20 9.607 -2.087 -1.632 1.00 0.00 N ATOM 170 CA LEU A 20 10.320 -1.459 -2.787 1.00 0.00 C ATOM 171 C LEU A 20 10.601 0.073 -2.645 1.00 0.00 C ATOM 172 O LEU A 20 11.760 0.466 -2.816 1.00 0.00 O ATOM 173 CB LEU A 20 9.587 -1.802 -4.144 1.00 0.00 C ATOM 174 CG LEU A 20 9.892 -3.184 -4.827 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.711 -3.645 -5.715 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.206 -3.185 -5.658 1.00 0.00 C ATOM 0 H LEU A 20 8.644 -2.345 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 20 11.314 -1.906 -2.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.513 -1.750 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.829 -1.017 -4.860 1.00 0.00 H new ATOM 0 HG LEU A 20 10.028 -3.890 -4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.953 -4.604 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.815 -3.751 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.532 -2.905 -6.495 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.355 -4.169 -6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.137 -2.438 -6.448 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.048 -2.949 -5.007 1.00 0.00 H new ATOM 177 N HIS A 21 9.559 0.900 -2.384 1.00 0.00 N ATOM 178 CA HIS A 21 9.611 2.380 -2.484 1.00 0.00 C ATOM 179 C HIS A 21 8.790 2.927 -1.289 1.00 0.00 C ATOM 180 O HIS A 21 7.592 2.636 -1.176 1.00 0.00 O ATOM 181 CB HIS A 21 9.007 2.835 -3.846 1.00 0.00 C ATOM 182 CG HIS A 21 9.911 2.633 -5.056 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.959 3.469 -5.406 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.775 1.601 -6.000 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.380 2.851 -6.554 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.735 1.724 -6.989 1.00 0.00 N ATOM 0 H HIS A 21 8.645 0.552 -2.094 1.00 0.00 H new ATOM 0 HA HIS A 21 10.633 2.758 -2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.077 2.292 -4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.750 3.892 -3.777 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.028 0.823 -5.959 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.214 3.250 -7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.912 1.142 -7.808 1.00 0.00 H new ATOM 187 N ALA A 22 9.459 3.703 -0.410 1.00 0.00 N ATOM 188 CA ALA A 22 8.849 4.305 0.814 1.00 0.00 C ATOM 189 C ALA A 22 8.951 5.856 0.934 1.00 0.00 C ATOM 190 O ALA A 22 7.935 6.456 1.309 1.00 0.00 O ATOM 191 CB ALA A 22 9.407 3.573 2.047 1.00 0.00 C ATOM 0 H ALA A 22 10.446 3.936 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 22 7.772 4.155 0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.972 4.000 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.154 2.514 1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.491 3.686 2.077 1.00 0.00 H new ATOM 192 N GLY A 23 10.116 6.480 0.640 1.00 0.00 N ATOM 193 CA GLY A 23 10.296 7.941 0.728 1.00 0.00 C ATOM 194 C GLY A 23 11.747 8.321 0.438 1.00 0.00 C ATOM 195 O GLY A 23 12.574 8.401 1.346 1.00 0.00 O ATOM 0 H GLY A 23 10.953 5.983 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.635 8.438 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.015 8.289 1.722 1.00 0.00 H new HETATM 196 N NH2 A 24 12.091 8.564 -0.818 1.00 0.00 N TER 197 NH2 A 24