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 150:sc= -0.223 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 57:sc= 0.172 USER MOD Single : A 7 THR OG1 : rot 27:sc= 0.217 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 -10.399 -1.407 0.434 1.00 0.00 C HETATM 2 O ACE A 0 -10.901 -1.795 1.492 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.634 -2.123 -0.885 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.106 -1.439 -1.591 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.680 -2.462 -1.290 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.285 -2.982 -0.722 1.00 0.00 H new ATOM 4 N TYR A 1 -9.452 -0.462 0.319 1.00 0.00 N ATOM 5 CA TYR A 1 -8.362 -0.268 1.323 1.00 0.00 C ATOM 6 C TYR A 1 -7.907 1.222 1.380 1.00 0.00 C ATOM 7 O TYR A 1 -6.727 1.517 1.130 1.00 0.00 O ATOM 8 CB TYR A 1 -7.180 -1.221 0.864 1.00 0.00 C ATOM 9 CG TYR A 1 -5.760 -1.215 1.484 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.460 -0.642 2.713 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.771 -1.921 0.816 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.304 -0.985 3.373 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.623 -2.284 1.484 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.406 -1.846 2.780 1.00 0.00 C ATOM 15 OH TYR A 1 -2.312 -2.264 3.487 1.00 0.00 O ATOM 0 H TYR A 1 -9.409 0.192 -0.463 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.697 -0.513 2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.553 -2.239 0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.045 -1.043 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.137 0.076 3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.901 -2.185 -0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.100 -0.581 4.354 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.891 -2.911 0.997 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.053 -3.161 3.189 1.00 0.00 H new ATOM 16 N THR A 2 -8.772 2.213 1.714 1.00 0.00 N ATOM 17 CA THR A 2 -8.422 3.647 1.487 1.00 0.00 C ATOM 18 C THR A 2 -7.314 4.090 2.505 1.00 0.00 C ATOM 19 O THR A 2 -7.538 4.165 3.718 1.00 0.00 O ATOM 20 CB THR A 2 -9.647 4.605 1.538 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.847 3.968 1.106 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.523 5.906 0.725 1.00 0.00 C ATOM 0 H THR A 2 -9.691 2.058 2.129 1.00 0.00 H new ATOM 0 HA THR A 2 -8.037 3.723 0.470 1.00 0.00 H new ATOM 0 HB THR A 2 -9.679 4.871 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.591 4.604 1.155 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.435 6.493 0.836 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.673 6.483 1.090 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.373 5.665 -0.327 1.00 0.00 H new ATOM 23 N VAL A 3 -6.161 4.363 1.905 1.00 0.00 N ATOM 24 CA VAL A 3 -4.980 5.011 2.573 1.00 0.00 C ATOM 25 C VAL A 3 -5.038 6.478 1.952 1.00 0.00 C ATOM 26 O VAL A 3 -4.809 6.536 0.735 1.00 0.00 O ATOM 27 CB VAL A 3 -3.562 4.323 2.416 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.423 4.963 3.273 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.496 2.778 2.627 1.00 0.00 C ATOM 0 H VAL A 3 -5.992 4.146 0.923 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.065 4.947 3.658 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.394 4.520 1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.491 4.425 3.099 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.297 6.008 2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.685 4.903 4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.470 2.436 2.491 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.829 2.534 3.636 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.143 2.284 1.902 1.00 0.00 H new ATOM 30 N PRO A 4 -5.384 7.648 2.622 1.00 0.00 N ATOM 31 CA PRO A 4 -5.635 8.965 1.950 1.00 0.00 C ATOM 32 C PRO A 4 -6.716 8.879 0.824 1.00 0.00 C ATOM 33 O PRO A 4 -7.918 8.782 1.105 1.00 0.00 O ATOM 34 CB PRO A 4 -6.024 9.901 3.111 1.00 0.00 C ATOM 35 CG PRO A 4 -5.364 9.293 4.339 1.00 0.00 C ATOM 36 CD PRO A 4 -5.445 7.792 4.090 1.00 0.00 C ATOM 0 HA PRO A 4 -4.762 9.331 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.671 10.917 2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.106 9.955 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.331 9.626 4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.885 9.575 5.254 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.622 7.266 4.573 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.369 7.374 4.490 1.00 0.00 H new ATOM 37 N SER A 5 -6.234 8.825 -0.434 1.00 0.00 N ATOM 38 CA SER A 5 -7.056 8.463 -1.629 1.00 0.00 C ATOM 39 C SER A 5 -6.406 7.271 -2.413 1.00 0.00 C ATOM 40 O SER A 5 -6.007 7.397 -3.581 1.00 0.00 O ATOM 41 CB SER A 5 -7.275 9.750 -2.450 1.00 0.00 C ATOM 42 OG SER A 5 -6.040 10.211 -2.980 1.00 0.00 O ATOM 0 H SER A 5 -5.261 9.030 -0.661 1.00 0.00 H new ATOM 0 HA SER A 5 -8.040 8.085 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.978 9.557 -3.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.719 10.521 -1.820 1.00 0.00 H new ATOM 0 HG SER A 5 -5.629 9.501 -3.517 1.00 0.00 H new HETATM 43 C1 PYA A 6 -2.051 1.781 -8.251 1.00 0.00 C HETATM 44 C2 PYA A 6 -3.104 0.922 -8.062 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.915 1.088 -6.961 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.709 2.031 -6.090 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.704 2.879 -6.195 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.462 3.887 -5.235 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.194 4.013 -4.149 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.033 4.975 -3.272 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.016 5.902 -3.438 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.177 5.801 -4.520 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.384 4.793 -5.442 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.566 4.668 -6.552 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.783 3.673 -7.477 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.832 2.780 -7.321 1.00 0.00 C HETATM 57 CB PYA A 6 -3.948 5.054 -2.006 1.00 0.00 C HETATM 58 CA PYA A 6 -5.511 4.915 -2.204 1.00 0.00 C HETATM 59 N PYA A 6 -6.286 6.099 -1.729 1.00 0.00 N HETATM 60 C PYA A 6 -6.126 3.612 -1.650 1.00 0.00 C HETATM 61 O PYA A 6 -5.663 3.057 -0.647 1.00 0.00 O HETATM 0 HC2 PYA A 6 -3.296 0.119 -8.774 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.758 6.009 -1.517 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.629 4.273 -1.315 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.606 4.865 -3.289 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.259 5.366 -6.695 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.357 6.508 -4.650 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.883 6.706 -2.714 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.755 0.408 -6.816 1.00 0.00 H new HETATM 0 H10 PYA A 6 -0.124 3.586 -8.341 1.00 0.00 H new HETATM 0 H1 PYA A 6 -1.399 1.678 -9.118 1.00 0.00 H new ATOM 62 N THR A 7 -7.148 3.118 -2.389 1.00 0.00 N ATOM 63 CA THR A 7 -7.758 1.789 -2.203 1.00 0.00 C ATOM 64 C THR A 7 -7.010 0.817 -3.175 1.00 0.00 C ATOM 65 O THR A 7 -6.978 1.079 -4.386 1.00 0.00 O ATOM 66 CB THR A 7 -9.281 1.803 -2.542 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.492 2.385 -3.824 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.232 2.484 -1.538 1.00 0.00 C ATOM 0 H THR A 7 -7.578 3.648 -3.147 1.00 0.00 H new ATOM 0 HA THR A 7 -7.667 1.477 -1.163 1.00 0.00 H new ATOM 0 HB THR A 7 -9.546 0.746 -2.502 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.692 2.260 -4.376 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.256 2.417 -1.904 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.159 1.985 -0.572 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.954 3.532 -1.427 1.00 0.00 H new ATOM 69 N PHE A 8 -6.427 -0.280 -2.646 1.00 0.00 N ATOM 70 CA PHE A 8 -5.623 -1.261 -3.429 1.00 0.00 C ATOM 71 C PHE A 8 -6.307 -2.670 -3.158 1.00 0.00 C ATOM 72 O PHE A 8 -7.517 -2.808 -3.371 1.00 0.00 O ATOM 73 CB PHE A 8 -4.082 -1.117 -3.130 1.00 0.00 C ATOM 74 CG PHE A 8 -3.313 0.195 -2.850 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.551 0.878 -1.663 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.196 0.530 -3.607 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.673 1.850 -1.235 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.325 1.509 -3.174 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.560 2.166 -1.985 1.00 0.00 C ATOM 0 H PHE A 8 -6.498 -0.517 -1.657 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.633 -1.094 -4.506 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.893 -1.755 -2.267 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.577 -1.574 -3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.426 0.646 -1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.009 0.020 -4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.858 2.368 -0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.458 1.761 -3.767 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.874 2.926 -1.642 1.00 0.00 H new ATOM 80 N SER A 9 -5.532 -3.687 -2.721 1.00 0.00 N ATOM 81 CA SER A 9 -5.981 -4.980 -2.161 1.00 0.00 C ATOM 82 C SER A 9 -5.375 -4.999 -0.741 1.00 0.00 C ATOM 83 O SER A 9 -4.256 -4.538 -0.480 1.00 0.00 O ATOM 84 CB SER A 9 -5.462 -6.129 -3.035 1.00 0.00 C ATOM 85 OG SER A 9 -6.037 -6.058 -4.333 1.00 0.00 O ATOM 0 H SER A 9 -4.514 -3.623 -2.752 1.00 0.00 H new ATOM 0 HA SER A 9 -7.064 -5.098 -2.131 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.376 -6.078 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.706 -7.086 -2.573 1.00 0.00 H new ATOM 0 HG SER A 9 -5.697 -6.795 -4.882 1.00 0.00 H new ATOM 86 N ARG A 10 -6.166 -5.539 0.192 1.00 0.00 N ATOM 87 CA ARG A 10 -5.962 -5.376 1.649 1.00 0.00 C ATOM 88 C ARG A 10 -4.663 -5.988 2.274 1.00 0.00 C ATOM 89 O ARG A 10 -3.887 -5.188 2.814 1.00 0.00 O ATOM 90 CB ARG A 10 -7.324 -5.785 2.318 1.00 0.00 C ATOM 91 CG ARG A 10 -8.336 -4.642 2.573 1.00 0.00 C ATOM 92 CD ARG A 10 -9.634 -5.087 3.263 1.00 0.00 C ATOM 93 NE ARG A 10 -10.530 -3.923 3.468 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.815 -3.963 3.905 1.00 0.00 C ATOM 95 NH1 ARG A 10 -12.505 -5.065 4.232 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.445 -2.808 4.018 1.00 0.00 N ATOM 0 H ARG A 10 -6.979 -6.110 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.723 -4.335 1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.804 -6.532 1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.105 -6.267 3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.857 -3.878 3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.587 -4.176 1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.137 -5.840 2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.404 -5.551 4.222 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.143 -3.002 3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.064 -5.982 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.471 -4.986 4.551 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.965 -1.940 3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.412 -2.784 4.342 1.00 0.00 H new ATOM 97 N SER A 11 -4.417 -7.325 2.238 1.00 0.00 N ATOM 98 CA SER A 11 -3.293 -7.964 3.005 1.00 0.00 C ATOM 99 C SER A 11 -2.298 -8.805 2.142 1.00 0.00 C ATOM 100 O SER A 11 -2.181 -10.034 2.245 1.00 0.00 O ATOM 101 CB SER A 11 -3.909 -8.738 4.190 1.00 0.00 C ATOM 102 OG SER A 11 -4.578 -7.849 5.076 1.00 0.00 O ATOM 0 H SER A 11 -4.973 -7.984 1.693 1.00 0.00 H new ATOM 0 HA SER A 11 -2.640 -7.177 3.382 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.610 -9.485 3.818 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.127 -9.274 4.727 1.00 0.00 H new ATOM 0 HG SER A 11 -4.964 -8.357 5.820 1.00 0.00 H new ATOM 103 N ASP A 12 -1.541 -8.075 1.289 1.00 0.00 N ATOM 104 CA ASP A 12 -0.355 -8.537 0.485 1.00 0.00 C ATOM 105 C ASP A 12 0.290 -7.314 -0.271 1.00 0.00 C ATOM 106 O ASP A 12 1.519 -7.228 -0.320 1.00 0.00 O ATOM 107 CB ASP A 12 -0.637 -9.716 -0.501 1.00 0.00 C ATOM 108 CG ASP A 12 0.596 -10.489 -0.975 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.472 -9.883 -1.628 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.689 -11.703 -0.694 1.00 0.00 O ATOM 0 H ASP A 12 -1.743 -7.089 1.125 1.00 0.00 H new ATOM 0 HA ASP A 12 0.347 -8.950 1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.319 -10.416 -0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.154 -9.320 -1.375 1.00 0.00 H new ATOM 111 N GLU A 13 -0.547 -6.425 -0.846 1.00 0.00 N ATOM 112 CA GLU A 13 -0.194 -5.329 -1.785 1.00 0.00 C ATOM 113 C GLU A 13 0.590 -4.129 -1.162 1.00 0.00 C ATOM 114 O GLU A 13 1.631 -3.792 -1.737 1.00 0.00 O ATOM 115 CB GLU A 13 -1.570 -5.041 -2.476 1.00 0.00 C ATOM 116 CG GLU A 13 -1.822 -3.857 -3.420 1.00 0.00 C ATOM 117 CD GLU A 13 -1.130 -3.942 -4.778 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.366 -4.918 -5.523 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.358 -3.019 -5.112 1.00 0.00 O ATOM 0 H GLU A 13 -1.549 -6.451 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 13 0.569 -5.595 -2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.822 -5.939 -3.039 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.302 -4.952 -1.673 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.896 -3.767 -3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.498 -2.943 -2.923 1.00 0.00 H new ATOM 120 N LEU A 14 0.132 -3.484 -0.055 1.00 0.00 N ATOM 121 CA LEU A 14 0.906 -2.398 0.639 1.00 0.00 C ATOM 122 C LEU A 14 2.244 -2.878 1.298 1.00 0.00 C ATOM 123 O LEU A 14 3.234 -2.157 1.142 1.00 0.00 O ATOM 124 CB LEU A 14 -0.005 -1.586 1.618 1.00 0.00 C ATOM 125 CG LEU A 14 0.400 -0.111 2.003 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.064 0.954 0.922 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.202 0.322 3.363 1.00 0.00 C ATOM 0 H LEU A 14 -0.766 -3.691 0.381 1.00 0.00 H new ATOM 0 HA LEU A 14 1.232 -1.715 -0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.003 -1.549 1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.082 -2.157 2.543 1.00 0.00 H new ATOM 0 HG LEU A 14 1.487 -0.148 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.377 1.938 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.589 0.713 -0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.010 0.959 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.103 1.344 3.587 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.290 0.271 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.156 -0.344 4.148 1.00 0.00 H new ATOM 128 N ALA A 15 2.274 -4.056 1.973 1.00 0.00 N ATOM 129 CA ALA A 15 3.544 -4.731 2.375 1.00 0.00 C ATOM 130 C ALA A 15 4.493 -5.209 1.225 1.00 0.00 C ATOM 131 O ALA A 15 5.697 -5.317 1.471 1.00 0.00 O ATOM 132 CB ALA A 15 3.168 -5.929 3.253 1.00 0.00 C ATOM 0 H ALA A 15 1.434 -4.562 2.252 1.00 0.00 H new ATOM 0 HA ALA A 15 4.130 -3.970 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.073 -6.448 3.567 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.627 -5.580 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.536 -6.612 2.685 1.00 0.00 H new ATOM 133 N LYS A 16 3.955 -5.435 -0.001 1.00 0.00 N ATOM 134 CA LYS A 16 4.731 -5.646 -1.260 1.00 0.00 C ATOM 135 C LYS A 16 5.469 -4.323 -1.708 1.00 0.00 C ATOM 136 O LYS A 16 6.703 -4.358 -1.760 1.00 0.00 O ATOM 137 CB LYS A 16 3.745 -6.365 -2.242 1.00 0.00 C ATOM 138 CG LYS A 16 4.218 -6.680 -3.678 1.00 0.00 C ATOM 139 CD LYS A 16 3.234 -7.533 -4.508 1.00 0.00 C ATOM 140 CE LYS A 16 3.722 -7.823 -5.935 1.00 0.00 C ATOM 141 NZ LYS A 16 2.733 -8.639 -6.657 1.00 0.00 N ATOM 0 H LYS A 16 2.947 -5.477 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 16 5.595 -6.305 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.447 -7.306 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.849 -5.750 -2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.395 -5.741 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.174 -7.201 -3.625 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.062 -8.478 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.274 -7.019 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.889 -6.886 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.678 -8.345 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.076 -8.828 -7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.594 -9.540 -6.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.829 -8.127 -6.705 1.00 0.00 H new ATOM 142 N LEU A 17 4.749 -3.193 -1.936 1.00 0.00 N ATOM 143 CA LEU A 17 5.327 -1.868 -2.272 1.00 0.00 C ATOM 144 C LEU A 17 6.168 -1.175 -1.151 1.00 0.00 C ATOM 145 O LEU A 17 7.212 -0.631 -1.523 1.00 0.00 O ATOM 146 CB LEU A 17 4.284 -0.883 -2.885 1.00 0.00 C ATOM 147 CG LEU A 17 3.606 -1.162 -4.282 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.477 -2.227 -4.246 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.060 0.133 -4.941 1.00 0.00 C ATOM 0 H LEU A 17 3.730 -3.179 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 17 6.055 -2.123 -3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.479 -0.781 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.772 0.089 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 17 4.417 -1.568 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.067 -2.356 -5.247 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.883 -3.176 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.688 -1.898 -3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.603 -0.112 -5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.314 0.587 -4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.879 0.835 -5.098 1.00 0.00 H new ATOM 150 N LEU A 18 5.759 -1.153 0.151 1.00 0.00 N ATOM 151 CA LEU A 18 6.463 -0.374 1.234 1.00 0.00 C ATOM 152 C LEU A 18 8.012 -0.551 1.373 1.00 0.00 C ATOM 153 O LEU A 18 8.676 0.442 1.689 1.00 0.00 O ATOM 154 CB LEU A 18 5.762 -0.548 2.627 1.00 0.00 C ATOM 155 CG LEU A 18 4.380 0.181 2.858 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.551 -0.494 3.979 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.465 1.711 3.125 1.00 0.00 C ATOM 0 H LEU A 18 4.943 -1.666 0.485 1.00 0.00 H new ATOM 0 HA LEU A 18 6.358 0.650 0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.609 -1.614 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.454 -0.202 3.395 1.00 0.00 H new ATOM 0 HG LEU A 18 3.875 0.070 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.608 0.039 4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.349 -1.530 3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.112 -0.466 4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.462 2.111 3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.060 1.892 4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.933 2.204 2.273 1.00 0.00 H new ATOM 158 N ARG A 19 8.559 -1.764 1.111 1.00 0.00 N ATOM 159 CA ARG A 19 10.035 -2.010 0.979 1.00 0.00 C ATOM 160 C ARG A 19 10.695 -1.324 -0.272 1.00 0.00 C ATOM 161 O ARG A 19 11.786 -0.774 -0.092 1.00 0.00 O ATOM 162 CB ARG A 19 10.377 -3.533 1.032 1.00 0.00 C ATOM 163 CG ARG A 19 10.255 -4.233 2.414 1.00 0.00 C ATOM 164 CD ARG A 19 10.587 -5.729 2.390 1.00 0.00 C ATOM 165 NE ARG A 19 10.436 -6.312 3.747 1.00 0.00 N ATOM 166 CZ ARG A 19 10.340 -7.632 4.049 1.00 0.00 C ATOM 167 NH1 ARG A 19 10.366 -8.649 3.175 1.00 0.00 N ATOM 168 NH2 ARG A 19 10.208 -7.946 5.325 1.00 0.00 N ATOM 0 H ARG A 19 7.997 -2.606 0.984 1.00 0.00 H new ATOM 0 HA ARG A 19 10.479 -1.526 1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.724 -4.052 0.330 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.398 -3.664 0.674 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.919 -3.736 3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.239 -4.103 2.786 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.928 -6.243 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.607 -5.876 2.035 1.00 0.00 H new ATOM 0 HE ARG A 19 10.401 -5.657 4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.466 -8.462 2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.286 -9.610 3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.182 -7.210 6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.132 -8.924 5.604 1.00 0.00 H new ATOM 169 N LEU A 20 10.057 -1.324 -1.476 1.00 0.00 N ATOM 170 CA LEU A 20 10.528 -0.555 -2.673 1.00 0.00 C ATOM 171 C LEU A 20 10.339 1.000 -2.548 1.00 0.00 C ATOM 172 O LEU A 20 11.301 1.728 -2.811 1.00 0.00 O ATOM 173 CB LEU A 20 9.929 -1.077 -4.028 1.00 0.00 C ATOM 174 CG LEU A 20 10.263 -2.530 -4.525 1.00 0.00 C ATOM 175 CD1 LEU A 20 9.360 -3.608 -3.877 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.204 -2.628 -6.065 1.00 0.00 C ATOM 0 H LEU A 20 9.203 -1.855 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 20 11.601 -0.745 -2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.844 -1.001 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.244 -0.386 -4.810 1.00 0.00 H new ATOM 0 HG LEU A 20 11.285 -2.732 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.636 -4.591 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.489 -3.589 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.317 -3.404 -4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.440 -3.646 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.203 -2.368 -6.408 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.927 -1.939 -6.501 1.00 0.00 H new ATOM 177 N HIS A 21 9.114 1.468 -2.197 1.00 0.00 N ATOM 178 CA HIS A 21 8.687 2.887 -2.276 1.00 0.00 C ATOM 179 C HIS A 21 7.807 3.137 -1.023 1.00 0.00 C ATOM 180 O HIS A 21 6.772 2.478 -0.848 1.00 0.00 O ATOM 181 CB HIS A 21 7.881 3.121 -3.588 1.00 0.00 C ATOM 182 CG HIS A 21 8.737 3.263 -4.836 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.271 4.458 -5.288 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.099 2.210 -5.690 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.925 4.013 -6.405 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.881 2.682 -6.730 1.00 0.00 N ATOM 0 H HIS A 21 8.380 0.855 -1.843 1.00 0.00 H new ATOM 0 HA HIS A 21 9.534 3.572 -2.296 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.191 2.289 -3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.277 4.021 -3.473 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.809 1.178 -5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.472 4.706 -7.026 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.303 2.183 -7.513 1.00 0.00 H new ATOM 187 N ALA A 22 8.245 4.083 -0.161 1.00 0.00 N ATOM 188 CA ALA A 22 7.504 4.524 1.048 1.00 0.00 C ATOM 189 C ALA A 22 7.577 6.075 1.078 1.00 0.00 C ATOM 190 O ALA A 22 8.559 6.663 1.556 1.00 0.00 O ATOM 191 CB ALA A 22 8.101 3.856 2.301 1.00 0.00 C ATOM 0 H ALA A 22 9.133 4.569 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 22 6.457 4.223 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.553 4.184 3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.024 2.773 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.149 4.138 2.399 1.00 0.00 H new ATOM 192 N GLY A 23 6.529 6.702 0.512 1.00 0.00 N ATOM 193 CA GLY A 23 6.424 8.170 0.421 1.00 0.00 C ATOM 194 C GLY A 23 5.150 8.572 -0.323 1.00 0.00 C ATOM 195 O GLY A 23 5.155 8.735 -1.543 1.00 0.00 O ATOM 0 H GLY A 23 5.734 6.208 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.419 8.603 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.296 8.571 -0.096 1.00 0.00 H new HETATM 196 N NH2 A 24 4.042 8.742 0.382 1.00 0.00 N TER 197 NH2 A 24