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 Set 1.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.28 USER MOD Single : A 5 SER OG : rot -17:sc= 0.624 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+ 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 -10.269 -2.262 0.765 1.00 0.00 C HETATM 2 O ACE A 0 -11.419 -2.253 0.329 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.592 -3.654 0.891 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.693 -3.679 0.274 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.323 -3.835 1.932 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.284 -4.427 0.555 1.00 0.00 H new ATOM 4 N TYR A 1 -9.717 -1.043 1.041 1.00 0.00 N ATOM 5 CA TYR A 1 -8.403 -0.763 1.722 1.00 0.00 C ATOM 6 C TYR A 1 -8.331 0.663 2.356 1.00 0.00 C ATOM 7 O TYR A 1 -8.118 0.777 3.565 1.00 0.00 O ATOM 8 CB TYR A 1 -7.131 -1.060 0.826 1.00 0.00 C ATOM 9 CG TYR A 1 -5.795 -1.360 1.551 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.219 -0.472 2.460 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.135 -2.551 1.285 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.161 -0.873 3.248 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.063 -2.945 2.063 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.612 -2.128 3.079 1.00 0.00 C ATOM 15 OH TYR A 1 -2.643 -2.575 3.935 1.00 0.00 O ATOM 0 H TYR A 1 -10.197 -0.181 0.783 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.372 -1.483 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.363 -1.910 0.185 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.973 -0.202 0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.603 0.534 2.547 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.461 -3.174 0.465 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.762 -0.205 3.997 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.579 -3.892 1.876 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.367 -3.478 3.674 1.00 0.00 H new ATOM 16 N THR A 2 -8.411 1.721 1.509 1.00 0.00 N ATOM 17 CA THR A 2 -8.106 3.145 1.756 1.00 0.00 C ATOM 18 C THR A 2 -6.873 3.437 2.693 1.00 0.00 C ATOM 19 O THR A 2 -6.832 3.035 3.860 1.00 0.00 O ATOM 20 CB THR A 2 -9.370 3.946 2.172 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.571 3.404 1.627 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.392 5.444 1.812 1.00 0.00 C ATOM 0 H THR A 2 -8.720 1.580 0.547 1.00 0.00 H new ATOM 0 HA THR A 2 -7.774 3.512 0.785 1.00 0.00 H new ATOM 0 HB THR A 2 -9.318 3.852 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.335 3.943 1.920 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.326 5.887 2.156 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.553 5.946 2.293 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.312 5.560 0.731 1.00 0.00 H new ATOM 23 N VAL A 3 -5.967 4.209 2.104 1.00 0.00 N ATOM 24 CA VAL A 3 -4.805 4.864 2.801 1.00 0.00 C ATOM 25 C VAL A 3 -4.556 6.171 1.923 1.00 0.00 C ATOM 26 O VAL A 3 -4.128 5.937 0.782 1.00 0.00 O ATOM 27 CB VAL A 3 -3.444 4.067 3.032 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.472 4.731 4.060 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.535 2.556 3.375 1.00 0.00 C ATOM 0 H VAL A 3 -5.998 4.418 1.106 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.091 5.002 3.844 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.044 4.134 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.573 4.123 4.156 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.201 5.728 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.964 4.806 5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.531 2.151 3.503 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.100 2.426 4.298 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.038 2.029 2.565 1.00 0.00 H new ATOM 30 N PRO A 4 -4.741 7.496 2.307 1.00 0.00 N ATOM 31 CA PRO A 4 -4.362 8.684 1.467 1.00 0.00 C ATOM 32 C PRO A 4 -4.809 8.681 -0.029 1.00 0.00 C ATOM 33 O PRO A 4 -3.951 8.849 -0.901 1.00 0.00 O ATOM 34 CB PRO A 4 -4.765 9.909 2.314 1.00 0.00 C ATOM 35 CG PRO A 4 -5.733 9.367 3.357 1.00 0.00 C ATOM 36 CD PRO A 4 -5.229 7.954 3.622 1.00 0.00 C ATOM 0 HA PRO A 4 -3.291 8.681 1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.895 10.367 2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.236 10.676 1.699 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.723 9.972 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.758 9.363 2.987 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.434 7.947 4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.024 7.311 3.999 1.00 0.00 H new ATOM 37 N SER A 5 -6.115 8.427 -0.320 1.00 0.00 N ATOM 38 CA SER A 5 -6.669 8.087 -1.676 1.00 0.00 C ATOM 39 C SER A 5 -5.940 6.908 -2.436 1.00 0.00 C ATOM 40 O SER A 5 -5.522 7.028 -3.596 1.00 0.00 O ATOM 41 CB SER A 5 -6.923 9.366 -2.505 1.00 0.00 C ATOM 42 OG SER A 5 -5.684 9.942 -2.893 1.00 0.00 O ATOM 0 H SER A 5 -6.838 8.452 0.399 1.00 0.00 H new ATOM 0 HA SER A 5 -7.646 7.635 -1.506 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.515 9.126 -3.388 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.500 10.082 -1.919 1.00 0.00 H new ATOM 0 HG SER A 5 -4.964 9.573 -2.340 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.514 0.843 -8.054 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.507 -0.071 -7.812 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.338 0.114 -6.729 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.211 1.132 -5.928 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.278 2.050 -6.099 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.135 3.156 -5.229 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.912 3.338 -4.182 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.810 4.367 -3.376 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.824 5.320 -3.582 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.961 5.180 -4.637 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.102 4.101 -5.487 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.250 3.939 -6.566 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.387 2.865 -7.412 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.379 1.923 -7.201 1.00 0.00 C HETATM 57 CB PYA A 6 -3.655 4.408 -2.078 1.00 0.00 C HETATM 58 CA PYA A 6 -5.219 4.501 -2.211 1.00 0.00 C HETATM 59 N PYA A 6 -5.814 5.767 -1.716 1.00 0.00 N HETATM 60 C PYA A 6 -5.966 3.356 -1.529 1.00 0.00 C HETATM 61 O PYA A 6 -5.648 2.907 -0.422 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.637 -0.932 -8.468 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.320 5.262 -1.490 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.423 3.513 -1.501 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.350 4.445 -3.292 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.537 4.671 -6.746 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.171 5.913 -4.804 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.736 6.174 -2.910 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.126 -0.614 -6.537 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.292 2.754 -8.257 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.843 0.720 -8.904 1.00 0.00 H new ATOM 62 N THR A 7 -6.935 2.866 -2.319 1.00 0.00 N ATOM 63 CA THR A 7 -7.684 1.644 -2.054 1.00 0.00 C ATOM 64 C THR A 7 -6.936 0.593 -2.950 1.00 0.00 C ATOM 65 O THR A 7 -7.067 0.640 -4.180 1.00 0.00 O ATOM 66 CB THR A 7 -9.160 1.956 -2.432 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.639 3.101 -1.729 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.138 0.839 -2.108 1.00 0.00 C ATOM 0 H THR A 7 -7.221 3.328 -3.182 1.00 0.00 H new ATOM 0 HA THR A 7 -7.726 1.265 -1.033 1.00 0.00 H new ATOM 0 HB THR A 7 -9.125 2.107 -3.511 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.568 3.277 -1.985 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.144 1.139 -2.403 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.854 -0.062 -2.651 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.119 0.638 -1.037 1.00 0.00 H new ATOM 69 N PHE A 8 -6.118 -0.280 -2.324 1.00 0.00 N ATOM 70 CA PHE A 8 -5.140 -1.161 -3.021 1.00 0.00 C ATOM 71 C PHE A 8 -5.886 -2.485 -3.445 1.00 0.00 C ATOM 72 O PHE A 8 -6.839 -2.376 -4.225 1.00 0.00 O ATOM 73 CB PHE A 8 -3.871 -1.275 -2.108 1.00 0.00 C ATOM 74 CG PHE A 8 -3.009 -0.041 -1.761 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.025 0.403 -2.633 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.121 0.555 -0.509 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.138 1.387 -2.238 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.228 1.531 -0.118 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.229 1.940 -0.977 1.00 0.00 C ATOM 0 H PHE A 8 -6.113 -0.399 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.754 -0.774 -3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.199 -1.707 -1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.208 -2.002 -2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.952 -0.022 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.912 0.252 0.161 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.371 1.724 -2.919 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.311 1.976 0.863 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.520 2.691 -0.663 1.00 0.00 H new ATOM 80 N SER A 9 -5.473 -3.674 -2.950 1.00 0.00 N ATOM 81 CA SER A 9 -6.197 -4.955 -3.067 1.00 0.00 C ATOM 82 C SER A 9 -6.644 -5.193 -1.626 1.00 0.00 C ATOM 83 O SER A 9 -7.715 -4.662 -1.310 1.00 0.00 O ATOM 84 CB SER A 9 -5.385 -6.027 -3.835 1.00 0.00 C ATOM 85 OG SER A 9 -6.225 -7.130 -4.142 1.00 0.00 O ATOM 0 H SER A 9 -4.595 -3.768 -2.440 1.00 0.00 H new ATOM 0 HA SER A 9 -7.077 -4.979 -3.709 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.977 -5.601 -4.752 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.539 -6.358 -3.233 1.00 0.00 H new ATOM 0 HG SER A 9 -5.711 -7.807 -4.629 1.00 0.00 H new ATOM 86 N ARG A 10 -5.917 -5.936 -0.738 1.00 0.00 N ATOM 87 CA ARG A 10 -6.449 -6.319 0.604 1.00 0.00 C ATOM 88 C ARG A 10 -5.366 -6.316 1.734 1.00 0.00 C ATOM 89 O ARG A 10 -5.476 -5.487 2.645 1.00 0.00 O ATOM 90 CB ARG A 10 -7.488 -7.488 0.490 1.00 0.00 C ATOM 91 CG ARG A 10 -6.953 -8.926 0.400 1.00 0.00 C ATOM 92 CD ARG A 10 -7.996 -10.054 0.277 1.00 0.00 C ATOM 93 NE ARG A 10 -8.536 -10.213 -1.105 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.653 -10.901 -1.457 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.471 -11.561 -0.624 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.962 -10.921 -2.740 1.00 0.00 N ATOM 0 H ARG A 10 -4.974 -6.277 -0.925 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.077 -5.526 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.149 -7.432 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.101 -7.304 -0.392 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.286 -8.986 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.349 -9.119 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.543 -10.994 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.821 -9.852 0.961 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.016 -9.762 -1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.276 -11.575 0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.288 -12.048 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.372 -10.434 -3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.791 -11.424 -3.057 1.00 0.00 H new ATOM 97 N SER A 11 -4.354 -7.215 1.680 1.00 0.00 N ATOM 98 CA SER A 11 -3.202 -7.261 2.642 1.00 0.00 C ATOM 99 C SER A 11 -1.803 -7.484 2.009 1.00 0.00 C ATOM 100 O SER A 11 -0.838 -6.964 2.581 1.00 0.00 O ATOM 101 CB SER A 11 -3.463 -8.314 3.738 1.00 0.00 C ATOM 102 OG SER A 11 -2.481 -8.226 4.763 1.00 0.00 O ATOM 0 H SER A 11 -4.304 -7.940 0.964 1.00 0.00 H new ATOM 0 HA SER A 11 -3.158 -6.258 3.068 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.455 -8.165 4.164 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.451 -9.312 3.301 1.00 0.00 H new ATOM 0 HG SER A 11 -2.664 -8.901 5.450 1.00 0.00 H new ATOM 103 N ASP A 12 -1.684 -8.203 0.866 1.00 0.00 N ATOM 104 CA ASP A 12 -0.422 -8.318 0.076 1.00 0.00 C ATOM 105 C ASP A 12 0.215 -6.998 -0.454 1.00 0.00 C ATOM 106 O ASP A 12 1.444 -6.914 -0.445 1.00 0.00 O ATOM 107 CB ASP A 12 -0.650 -9.355 -1.059 1.00 0.00 C ATOM 108 CG ASP A 12 0.620 -10.007 -1.611 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.262 -10.791 -0.879 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.978 -9.736 -2.778 1.00 0.00 O ATOM 0 H ASP A 12 -2.461 -8.724 0.460 1.00 0.00 H new ATOM 0 HA ASP A 12 0.338 -8.653 0.782 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.309 -10.139 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.173 -8.863 -1.879 1.00 0.00 H new ATOM 111 N GLU A 13 -0.604 -6.021 -0.888 1.00 0.00 N ATOM 112 CA GLU A 13 -0.156 -4.804 -1.619 1.00 0.00 C ATOM 113 C GLU A 13 0.609 -3.755 -0.754 1.00 0.00 C ATOM 114 O GLU A 13 1.676 -3.357 -1.220 1.00 0.00 O ATOM 115 CB GLU A 13 -1.382 -4.150 -2.328 1.00 0.00 C ATOM 116 CG GLU A 13 -2.056 -4.826 -3.534 1.00 0.00 C ATOM 117 CD GLU A 13 -1.243 -4.829 -4.828 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.299 -3.829 -5.577 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.546 -5.832 -5.100 1.00 0.00 O ATOM 0 H GLU A 13 -1.613 -6.049 -0.742 1.00 0.00 H new ATOM 0 HA GLU A 13 0.580 -5.142 -2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.152 -4.011 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.070 -3.157 -2.652 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.286 -5.858 -3.268 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.006 -4.326 -3.724 1.00 0.00 H new ATOM 120 N LEU A 14 0.122 -3.309 0.438 1.00 0.00 N ATOM 121 CA LEU A 14 0.858 -2.356 1.329 1.00 0.00 C ATOM 122 C LEU A 14 2.217 -2.906 1.888 1.00 0.00 C ATOM 123 O LEU A 14 3.198 -2.154 1.863 1.00 0.00 O ATOM 124 CB LEU A 14 -0.122 -1.820 2.425 1.00 0.00 C ATOM 125 CG LEU A 14 0.265 -0.547 3.264 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.141 0.802 2.502 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.511 -0.465 4.601 1.00 0.00 C ATOM 0 H LEU A 14 -0.784 -3.595 0.809 1.00 0.00 H new ATOM 0 HA LEU A 14 1.188 -1.512 0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.073 -1.610 1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.298 -2.633 3.130 1.00 0.00 H new ATOM 0 HG LEU A 14 1.326 -0.690 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.429 1.620 3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.797 0.790 1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.890 0.943 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.208 0.431 5.143 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.581 -0.422 4.399 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.291 -1.346 5.204 1.00 0.00 H new ATOM 128 N ALA A 15 2.260 -4.184 2.333 1.00 0.00 N ATOM 129 CA ALA A 15 3.514 -4.916 2.658 1.00 0.00 C ATOM 130 C ALA A 15 4.496 -5.213 1.481 1.00 0.00 C ATOM 131 O ALA A 15 5.707 -5.161 1.720 1.00 0.00 O ATOM 132 CB ALA A 15 3.069 -6.204 3.377 1.00 0.00 C ATOM 0 H ALA A 15 1.420 -4.744 2.479 1.00 0.00 H new ATOM 0 HA ALA A 15 4.129 -4.262 3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.946 -6.792 3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.516 -5.944 4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.429 -6.788 2.715 1.00 0.00 H new ATOM 133 N LYS A 16 3.994 -5.470 0.247 1.00 0.00 N ATOM 134 CA LYS A 16 4.794 -5.483 -1.019 1.00 0.00 C ATOM 135 C LYS A 16 5.344 -4.046 -1.387 1.00 0.00 C ATOM 136 O LYS A 16 6.547 -3.915 -1.635 1.00 0.00 O ATOM 137 CB LYS A 16 3.866 -6.176 -2.083 1.00 0.00 C ATOM 138 CG LYS A 16 4.274 -6.330 -3.565 1.00 0.00 C ATOM 139 CD LYS A 16 5.249 -7.476 -3.909 1.00 0.00 C ATOM 140 CE LYS A 16 5.430 -7.661 -5.423 1.00 0.00 C ATOM 141 NZ LYS A 16 6.395 -8.736 -5.698 1.00 0.00 N ATOM 0 H LYS A 16 3.007 -5.678 0.094 1.00 0.00 H new ATOM 0 HA LYS A 16 5.721 -6.052 -0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.660 -7.179 -1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.921 -5.632 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.367 -6.469 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.725 -5.393 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.218 -7.273 -3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.880 -8.405 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.471 -7.898 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.777 -6.730 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.506 -8.848 -6.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.314 -8.494 -5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.049 -9.627 -5.288 1.00 0.00 H new ATOM 142 N LEU A 17 4.463 -3.019 -1.371 1.00 0.00 N ATOM 143 CA LEU A 17 4.724 -1.633 -1.804 1.00 0.00 C ATOM 144 C LEU A 17 5.594 -0.782 -0.840 1.00 0.00 C ATOM 145 O LEU A 17 6.408 -0.033 -1.391 1.00 0.00 O ATOM 146 CB LEU A 17 3.409 -0.899 -2.210 1.00 0.00 C ATOM 147 CG LEU A 17 2.573 -1.441 -3.445 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.051 -1.181 -3.333 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.087 -0.997 -4.838 1.00 0.00 C ATOM 0 H LEU A 17 3.506 -3.144 -1.040 1.00 0.00 H new ATOM 0 HA LEU A 17 5.348 -1.741 -2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.750 -0.900 -1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.663 0.141 -2.416 1.00 0.00 H new ATOM 0 HG LEU A 17 2.741 -2.516 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.548 -1.580 -4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.663 -1.671 -2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.869 -0.108 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.448 -1.420 -5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.066 0.091 -4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.109 -1.349 -4.978 1.00 0.00 H new ATOM 150 N LEU A 18 5.467 -0.856 0.522 1.00 0.00 N ATOM 151 CA LEU A 18 6.339 -0.063 1.456 1.00 0.00 C ATOM 152 C LEU A 18 7.879 -0.336 1.391 1.00 0.00 C ATOM 153 O LEU A 18 8.639 0.613 1.612 1.00 0.00 O ATOM 154 CB LEU A 18 5.826 -0.126 2.934 1.00 0.00 C ATOM 155 CG LEU A 18 4.495 0.646 3.283 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.805 0.073 4.541 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.626 2.189 3.414 1.00 0.00 C ATOM 0 H LEU A 18 4.781 -1.446 0.993 1.00 0.00 H new ATOM 0 HA LEU A 18 6.235 0.951 1.071 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.683 -1.175 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.616 0.259 3.580 1.00 0.00 H new ATOM 0 HG LEU A 18 3.872 0.474 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.893 0.635 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.556 -0.975 4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.478 0.154 5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.653 2.618 3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.335 2.428 4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.982 2.605 2.472 1.00 0.00 H new ATOM 158 N ARG A 19 8.313 -1.578 1.061 1.00 0.00 N ATOM 159 CA ARG A 19 9.739 -1.918 0.737 1.00 0.00 C ATOM 160 C ARG A 19 10.279 -1.255 -0.581 1.00 0.00 C ATOM 161 O ARG A 19 11.411 -0.762 -0.530 1.00 0.00 O ATOM 162 CB ARG A 19 9.974 -3.461 0.731 1.00 0.00 C ATOM 163 CG ARG A 19 9.984 -4.180 2.109 1.00 0.00 C ATOM 164 CD ARG A 19 10.231 -5.698 2.085 1.00 0.00 C ATOM 165 NE ARG A 19 9.028 -6.497 1.711 1.00 0.00 N ATOM 166 CZ ARG A 19 8.915 -7.850 1.754 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.868 -8.711 2.142 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.759 -8.365 1.379 1.00 0.00 N ATOM 0 H ARG A 19 7.688 -2.382 1.009 1.00 0.00 H new ATOM 0 HA ARG A 19 10.326 -1.480 1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.199 -3.919 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.928 -3.656 0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.752 -3.718 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.027 -3.997 2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.034 -5.915 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.576 -6.016 3.069 1.00 0.00 H new ATOM 0 HE ARG A 19 8.211 -5.977 1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.779 -8.363 2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.682 -9.714 2.138 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.002 -7.752 1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.623 -9.376 1.393 1.00 0.00 H new ATOM 169 N LEU A 20 9.505 -1.210 -1.702 1.00 0.00 N ATOM 170 CA LEU A 20 9.879 -0.466 -2.949 1.00 0.00 C ATOM 171 C LEU A 20 9.777 1.094 -2.812 1.00 0.00 C ATOM 172 O LEU A 20 10.743 1.775 -3.170 1.00 0.00 O ATOM 173 CB LEU A 20 9.116 -0.964 -4.228 1.00 0.00 C ATOM 174 CG LEU A 20 9.334 -2.430 -4.750 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.461 -3.469 -4.005 1.00 0.00 C ATOM 176 CD2 LEU A 20 9.108 -2.526 -6.276 1.00 0.00 C ATOM 0 H LEU A 20 8.605 -1.686 -1.771 1.00 0.00 H new ATOM 0 HA LEU A 20 10.934 -0.704 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.050 -0.843 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.373 -0.288 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 20 10.375 -2.675 -4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.654 -4.463 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.705 -3.455 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.408 -3.222 -4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.267 -3.553 -6.603 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.088 -2.224 -6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.810 -1.869 -6.790 1.00 0.00 H new ATOM 177 N HIS A 21 8.615 1.621 -2.348 1.00 0.00 N ATOM 178 CA HIS A 21 8.254 3.060 -2.396 1.00 0.00 C ATOM 179 C HIS A 21 7.524 3.365 -1.062 1.00 0.00 C ATOM 180 O HIS A 21 6.486 2.757 -0.769 1.00 0.00 O ATOM 181 CB HIS A 21 7.328 3.327 -3.620 1.00 0.00 C ATOM 182 CG HIS A 21 8.054 3.414 -4.954 1.00 0.00 C ATOM 183 ND1 HIS A 21 8.605 4.573 -5.471 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.262 2.337 -5.830 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.112 4.086 -6.646 1.00 0.00 C ATOM 186 NE2 HIS A 21 8.957 2.759 -6.950 1.00 0.00 N ATOM 0 H HIS A 21 7.889 1.045 -1.922 1.00 0.00 H new ATOM 0 HA HIS A 21 9.129 3.700 -2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.584 2.532 -3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.787 4.259 -3.454 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.928 1.325 -5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 21 9.630 4.743 -7.328 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.265 2.233 -7.768 1.00 0.00 H new ATOM 187 N ALA A 22 8.094 4.300 -0.267 1.00 0.00 N ATOM 188 CA ALA A 22 7.508 4.788 1.007 1.00 0.00 C ATOM 189 C ALA A 22 7.657 6.334 1.005 1.00 0.00 C ATOM 190 O ALA A 22 8.714 6.876 1.364 1.00 0.00 O ATOM 191 CB ALA A 22 8.202 4.105 2.200 1.00 0.00 C ATOM 0 H ALA A 22 8.984 4.743 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 22 6.451 4.537 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.767 4.468 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.064 3.026 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.267 4.337 2.183 1.00 0.00 H new ATOM 192 N GLY A 23 6.586 7.007 0.547 1.00 0.00 N ATOM 193 CA GLY A 23 6.544 8.477 0.447 1.00 0.00 C ATOM 194 C GLY A 23 5.163 8.943 -0.019 1.00 0.00 C ATOM 195 O GLY A 23 4.916 9.087 -1.216 1.00 0.00 O ATOM 0 H GLY A 23 5.729 6.549 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.776 8.920 1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.306 8.822 -0.252 1.00 0.00 H new HETATM 196 N NH2 A 24 4.243 9.187 0.901 1.00 0.00 N TER 197 NH2 A 24