USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, 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 Single : A 1 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -21:sc= 1.1 USER MOD Single : A 7 THR OG1 : rot 83:sc= 1.08 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 -9.198 -2.926 0.622 1.00 0.00 C HETATM 2 O ACE A 0 -9.030 -3.512 1.694 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.689 -3.661 -0.613 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.629 -3.222 -0.948 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.946 -3.577 -1.406 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.845 -4.713 -0.372 1.00 0.00 H new ATOM 4 N TYR A 1 -8.911 -1.641 0.373 1.00 0.00 N ATOM 5 CA TYR A 1 -8.044 -0.788 1.237 1.00 0.00 C ATOM 6 C TYR A 1 -8.566 0.681 1.194 1.00 0.00 C ATOM 7 O TYR A 1 -9.300 1.065 0.275 1.00 0.00 O ATOM 8 CB TYR A 1 -6.555 -0.841 0.691 1.00 0.00 C ATOM 9 CG TYR A 1 -5.419 -1.004 1.708 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.089 0.005 2.607 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.653 -2.160 1.681 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.158 -0.242 3.594 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.705 -2.394 2.653 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.484 -1.449 3.632 1.00 0.00 C ATOM 15 OH TYR A 1 -2.558 -1.688 4.614 1.00 0.00 O ATOM 0 H TYR A 1 -9.273 -1.146 -0.442 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.068 -1.152 2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.489 -1.666 -0.018 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.372 0.076 0.131 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.558 0.975 2.533 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.801 -2.882 0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.954 0.511 4.341 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.138 -3.313 2.648 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.179 -2.584 4.495 1.00 0.00 H new ATOM 16 N THR A 2 -8.124 1.525 2.157 1.00 0.00 N ATOM 17 CA THR A 2 -8.221 2.988 2.077 1.00 0.00 C ATOM 18 C THR A 2 -7.006 3.525 2.878 1.00 0.00 C ATOM 19 O THR A 2 -6.850 3.215 4.069 1.00 0.00 O ATOM 20 CB THR A 2 -9.529 3.567 2.709 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.084 2.712 3.707 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.614 3.890 1.691 1.00 0.00 C ATOM 0 H THR A 2 -7.686 1.197 3.018 1.00 0.00 H new ATOM 0 HA THR A 2 -8.235 3.289 1.029 1.00 0.00 H new ATOM 0 HB THR A 2 -9.202 4.500 3.169 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.897 3.119 4.071 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.489 4.287 2.206 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.241 4.632 0.985 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.890 2.983 1.153 1.00 0.00 H new ATOM 23 N VAL A 3 -6.219 4.396 2.220 1.00 0.00 N ATOM 24 CA VAL A 3 -5.188 5.235 2.914 1.00 0.00 C ATOM 25 C VAL A 3 -5.444 6.643 2.214 1.00 0.00 C ATOM 26 O VAL A 3 -4.814 6.826 1.165 1.00 0.00 O ATOM 27 CB VAL A 3 -3.682 4.765 2.918 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.726 5.618 3.809 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.392 3.265 3.196 1.00 0.00 C ATOM 0 H VAL A 3 -6.266 4.547 1.212 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.316 5.203 3.996 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.463 4.936 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.715 5.217 3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.729 6.651 3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.066 5.583 4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.316 3.091 3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.777 2.996 4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.879 2.653 2.437 1.00 0.00 H new ATOM 30 N PRO A 4 -6.323 7.629 2.651 1.00 0.00 N ATOM 31 CA PRO A 4 -6.583 8.924 1.939 1.00 0.00 C ATOM 32 C PRO A 4 -6.785 8.843 0.390 1.00 0.00 C ATOM 33 O PRO A 4 -5.926 9.352 -0.336 1.00 0.00 O ATOM 34 CB PRO A 4 -7.708 9.586 2.766 1.00 0.00 C ATOM 35 CG PRO A 4 -7.560 9.019 4.172 1.00 0.00 C ATOM 36 CD PRO A 4 -6.990 7.623 3.965 1.00 0.00 C ATOM 0 HA PRO A 4 -5.695 9.556 1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.609 10.671 2.767 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.689 9.356 2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.895 9.633 4.779 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.519 8.983 4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.284 7.372 4.756 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.781 6.874 3.994 1.00 0.00 H new ATOM 37 N SER A 5 -7.852 8.156 -0.101 1.00 0.00 N ATOM 38 CA SER A 5 -8.052 7.732 -1.528 1.00 0.00 C ATOM 39 C SER A 5 -6.960 6.786 -2.170 1.00 0.00 C ATOM 40 O SER A 5 -6.955 6.597 -3.395 1.00 0.00 O ATOM 41 CB SER A 5 -8.464 8.929 -2.419 1.00 0.00 C ATOM 42 OG SER A 5 -7.350 9.785 -2.627 1.00 0.00 O ATOM 0 H SER A 5 -8.625 7.869 0.499 1.00 0.00 H new ATOM 0 HA SER A 5 -8.894 7.042 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.840 8.568 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.275 9.483 -1.946 1.00 0.00 H new ATOM 0 HG SER A 5 -6.684 9.632 -1.924 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.616 1.926 -7.050 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.766 1.189 -7.180 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.813 1.425 -6.319 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.746 2.325 -5.381 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.671 3.064 -5.192 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.588 4.030 -4.163 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.575 4.245 -3.318 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.522 5.126 -2.344 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.372 5.882 -2.161 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.300 5.708 -2.999 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.387 4.780 -4.018 1.00 0.00 C HETATM 54 C9 PYA A 6 0.680 4.573 -4.877 1.00 0.00 C HETATM 55 C10 PYA A 6 0.601 3.636 -5.880 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.546 2.879 -6.051 1.00 0.00 C HETATM 57 CB PYA A 6 -3.696 5.283 -1.314 1.00 0.00 C HETATM 58 CA PYA A 6 -5.187 5.040 -1.756 1.00 0.00 C HETATM 59 N PYA A 6 -6.102 6.138 -1.340 1.00 0.00 N HETATM 60 C PYA A 6 -5.816 3.695 -1.332 1.00 0.00 C HETATM 61 O PYA A 6 -5.450 3.092 -0.314 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.849 0.427 -7.955 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.640 6.296 -0.915 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.491 4.603 -0.487 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.090 5.013 -2.841 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.591 5.159 -4.756 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.609 6.294 -2.862 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.321 6.612 -1.353 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.727 0.840 -6.426 1.00 0.00 H new HETATM 0 H10 PYA A 6 1.450 3.487 -6.547 1.00 0.00 H new HETATM 0 H1 PYA A 6 0.227 1.763 -7.722 1.00 0.00 H new HETATM 0 H PYA A 6 -5.737 6.938 -0.824 1.00 0.00 H new ATOM 62 N THR A 7 -6.765 3.243 -2.189 1.00 0.00 N ATOM 63 CA THR A 7 -7.343 1.880 -2.155 1.00 0.00 C ATOM 64 C THR A 7 -6.401 0.948 -3.005 1.00 0.00 C ATOM 65 O THR A 7 -5.993 1.327 -4.110 1.00 0.00 O ATOM 66 CB THR A 7 -8.839 1.839 -2.598 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.308 0.524 -2.334 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.283 2.183 -4.041 1.00 0.00 C ATOM 0 H THR A 7 -7.154 3.824 -2.932 1.00 0.00 H new ATOM 0 HA THR A 7 -7.380 1.514 -1.129 1.00 0.00 H new ATOM 0 HB THR A 7 -9.258 2.670 -2.031 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.565 0.452 -1.391 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.366 2.088 -4.121 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.990 3.206 -4.278 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.806 1.498 -4.742 1.00 0.00 H new ATOM 69 N PHE A 8 -6.089 -0.245 -2.480 1.00 0.00 N ATOM 70 CA PHE A 8 -5.043 -1.162 -2.999 1.00 0.00 C ATOM 71 C PHE A 8 -5.815 -2.522 -3.257 1.00 0.00 C ATOM 72 O PHE A 8 -6.838 -2.530 -3.952 1.00 0.00 O ATOM 73 CB PHE A 8 -3.867 -1.126 -1.937 1.00 0.00 C ATOM 74 CG PHE A 8 -3.037 0.158 -1.716 1.00 0.00 C ATOM 75 CD1 PHE A 8 -1.888 0.397 -2.459 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.350 1.013 -0.665 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.050 1.442 -2.124 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.508 2.056 -0.338 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.348 2.259 -1.055 1.00 0.00 C ATOM 0 H PHE A 8 -6.566 -0.617 -1.659 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.549 -0.923 -3.941 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.298 -1.398 -0.973 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.167 -1.917 -2.208 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.649 -0.236 -3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.258 0.860 -0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.156 1.620 -2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.758 2.714 0.481 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.674 3.057 -0.779 1.00 0.00 H new ATOM 80 N SER A 9 -5.304 -3.642 -2.716 1.00 0.00 N ATOM 81 CA SER A 9 -5.958 -4.955 -2.580 1.00 0.00 C ATOM 82 C SER A 9 -5.482 -5.332 -1.163 1.00 0.00 C ATOM 83 O SER A 9 -4.295 -5.346 -0.805 1.00 0.00 O ATOM 84 CB SER A 9 -5.545 -5.985 -3.619 1.00 0.00 C ATOM 85 OG SER A 9 -5.832 -5.505 -4.925 1.00 0.00 O ATOM 0 H SER A 9 -4.358 -3.654 -2.336 1.00 0.00 H new ATOM 0 HA SER A 9 -7.037 -4.923 -2.731 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.480 -6.198 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.074 -6.922 -3.443 1.00 0.00 H new ATOM 0 HG SER A 9 -5.561 -6.175 -5.587 1.00 0.00 H new ATOM 86 N ARG A 10 -6.511 -5.595 -0.377 1.00 0.00 N ATOM 87 CA ARG A 10 -6.514 -5.606 1.099 1.00 0.00 C ATOM 88 C ARG A 10 -5.254 -5.792 1.989 1.00 0.00 C ATOM 89 O ARG A 10 -5.095 -5.003 2.928 1.00 0.00 O ATOM 90 CB ARG A 10 -7.795 -6.330 1.589 1.00 0.00 C ATOM 91 CG ARG A 10 -7.787 -7.871 1.611 1.00 0.00 C ATOM 92 CD ARG A 10 -9.079 -8.516 2.126 1.00 0.00 C ATOM 93 NE ARG A 10 -8.943 -9.997 2.115 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.482 -10.859 1.212 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.241 -10.526 0.158 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.236 -12.144 1.390 1.00 0.00 N ATOM 0 H ARG A 10 -7.428 -5.822 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.490 -4.536 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.010 -5.982 2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.623 -6.009 0.958 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.595 -8.233 0.601 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.957 -8.207 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.291 -8.169 3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.920 -8.214 1.502 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.387 -10.410 2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.461 -9.547 -0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.599 -11.252 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.664 -12.450 2.178 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.618 -12.831 0.740 1.00 0.00 H new ATOM 97 N SER A 11 -4.427 -6.826 1.730 1.00 0.00 N ATOM 98 CA SER A 11 -3.282 -7.192 2.639 1.00 0.00 C ATOM 99 C SER A 11 -1.885 -7.420 2.007 1.00 0.00 C ATOM 100 O SER A 11 -0.913 -6.943 2.607 1.00 0.00 O ATOM 101 CB SER A 11 -3.688 -8.367 3.559 1.00 0.00 C ATOM 102 OG SER A 11 -2.714 -8.569 4.577 1.00 0.00 O ATOM 0 H SER A 11 -4.516 -7.427 0.911 1.00 0.00 H new ATOM 0 HA SER A 11 -3.116 -6.279 3.211 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.658 -8.162 4.012 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.798 -9.277 2.968 1.00 0.00 H new ATOM 0 HG SER A 11 -2.989 -9.315 5.150 1.00 0.00 H new ATOM 103 N ASP A 12 -1.758 -8.116 0.856 1.00 0.00 N ATOM 104 CA ASP A 12 -0.454 -8.280 0.136 1.00 0.00 C ATOM 105 C ASP A 12 0.194 -6.987 -0.447 1.00 0.00 C ATOM 106 O ASP A 12 1.424 -6.926 -0.490 1.00 0.00 O ATOM 107 CB ASP A 12 -0.613 -9.385 -0.935 1.00 0.00 C ATOM 108 CG ASP A 12 0.687 -10.032 -1.423 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.268 -10.853 -0.680 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.128 -9.718 -2.550 1.00 0.00 O ATOM 0 H ASP A 12 -2.541 -8.579 0.395 1.00 0.00 H new ATOM 0 HA ASP A 12 0.270 -8.571 0.897 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.256 -10.167 -0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.130 -8.960 -1.795 1.00 0.00 H new ATOM 111 N GLU A 13 -0.621 -6.003 -0.866 1.00 0.00 N ATOM 112 CA GLU A 13 -0.193 -4.806 -1.640 1.00 0.00 C ATOM 113 C GLU A 13 0.620 -3.771 -0.801 1.00 0.00 C ATOM 114 O GLU A 13 1.799 -3.606 -1.121 1.00 0.00 O ATOM 115 CB GLU A 13 -1.453 -4.189 -2.331 1.00 0.00 C ATOM 116 CG GLU A 13 -2.072 -4.872 -3.561 1.00 0.00 C ATOM 117 CD GLU A 13 -1.249 -4.819 -4.848 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.408 -5.718 -5.063 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.443 -3.877 -5.647 1.00 0.00 O ATOM 0 H GLU A 13 -1.623 -6.011 -0.675 1.00 0.00 H new ATOM 0 HA GLU A 13 0.518 -5.121 -2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.234 -4.117 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.196 -3.170 -2.622 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.257 -5.918 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.042 -4.414 -3.755 1.00 0.00 H new ATOM 120 N LEU A 14 0.057 -3.118 0.257 1.00 0.00 N ATOM 121 CA LEU A 14 0.782 -2.124 1.116 1.00 0.00 C ATOM 122 C LEU A 14 2.152 -2.628 1.698 1.00 0.00 C ATOM 123 O LEU A 14 3.121 -1.864 1.641 1.00 0.00 O ATOM 124 CB LEU A 14 -0.254 -1.519 2.126 1.00 0.00 C ATOM 125 CG LEU A 14 0.232 -0.412 3.145 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.754 0.747 3.391 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.692 -1.027 4.491 1.00 0.00 C ATOM 0 H LEU A 14 -0.912 -3.264 0.541 1.00 0.00 H new ATOM 0 HA LEU A 14 1.157 -1.301 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.073 -1.095 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.668 -2.343 2.707 1.00 0.00 H new ATOM 0 HG LEU A 14 1.086 0.041 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.321 1.448 4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.952 1.262 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.688 0.352 3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.018 -0.232 5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.137 -1.569 4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.520 -1.714 4.313 1.00 0.00 H new ATOM 128 N ALA A 15 2.205 -3.880 2.192 1.00 0.00 N ATOM 129 CA ALA A 15 3.472 -4.583 2.529 1.00 0.00 C ATOM 130 C ALA A 15 4.436 -4.949 1.358 1.00 0.00 C ATOM 131 O ALA A 15 5.646 -4.968 1.603 1.00 0.00 O ATOM 132 CB ALA A 15 3.054 -5.850 3.295 1.00 0.00 C ATOM 0 H ALA A 15 1.371 -4.440 2.371 1.00 0.00 H new ATOM 0 HA ALA A 15 4.078 -3.882 3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.943 -6.416 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.506 -5.568 4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.416 -6.465 2.660 1.00 0.00 H new ATOM 133 N LYS A 16 3.923 -5.192 0.124 1.00 0.00 N ATOM 134 CA LYS A 16 4.731 -5.300 -1.128 1.00 0.00 C ATOM 135 C LYS A 16 5.348 -3.911 -1.553 1.00 0.00 C ATOM 136 O LYS A 16 6.573 -3.842 -1.686 1.00 0.00 O ATOM 137 CB LYS A 16 3.824 -6.033 -2.178 1.00 0.00 C ATOM 138 CG LYS A 16 4.373 -6.374 -3.593 1.00 0.00 C ATOM 139 CD LYS A 16 5.319 -7.589 -3.756 1.00 0.00 C ATOM 140 CE LYS A 16 4.663 -8.981 -3.848 1.00 0.00 C ATOM 141 NZ LYS A 16 5.685 -10.024 -4.019 1.00 0.00 N ATOM 0 H LYS A 16 2.924 -5.321 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 16 5.632 -5.901 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.499 -6.969 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.933 -5.420 -2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.517 -6.532 -4.249 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.900 -5.494 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.915 -7.436 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.010 -7.595 -2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.084 -9.176 -2.946 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.966 -9.006 -4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.225 -10.955 -4.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.220 -9.846 -4.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.334 -10.011 -3.206 1.00 0.00 H new ATOM 142 N LEU A 17 4.519 -2.845 -1.698 1.00 0.00 N ATOM 143 CA LEU A 17 4.924 -1.494 -2.134 1.00 0.00 C ATOM 144 C LEU A 17 5.800 -0.686 -1.130 1.00 0.00 C ATOM 145 O LEU A 17 6.710 -0.030 -1.649 1.00 0.00 O ATOM 146 CB LEU A 17 3.714 -0.663 -2.660 1.00 0.00 C ATOM 147 CG LEU A 17 2.953 -1.057 -3.989 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.997 -2.276 -3.863 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.160 0.136 -4.590 1.00 0.00 C ATOM 0 H LEU A 17 3.519 -2.910 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 17 5.600 -1.683 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.971 -0.647 -1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.065 0.361 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 17 3.761 -1.349 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.523 -2.467 -4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.566 -3.154 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.231 -2.062 -3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.655 -0.185 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.421 0.482 -3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.847 0.949 -4.823 1.00 0.00 H new ATOM 150 N LEU A 18 5.578 -0.678 0.221 1.00 0.00 N ATOM 151 CA LEU A 18 6.437 0.122 1.165 1.00 0.00 C ATOM 152 C LEU A 18 7.923 -0.340 1.289 1.00 0.00 C ATOM 153 O LEU A 18 8.787 0.541 1.352 1.00 0.00 O ATOM 154 CB LEU A 18 5.754 0.318 2.558 1.00 0.00 C ATOM 155 CG LEU A 18 4.505 1.285 2.621 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.568 0.955 3.800 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.831 2.801 2.611 1.00 0.00 C ATOM 0 H LEU A 18 4.831 -1.202 0.676 1.00 0.00 H new ATOM 0 HA LEU A 18 6.514 1.099 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.442 -0.661 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.506 0.692 3.253 1.00 0.00 H new ATOM 0 HG LEU A 18 3.991 1.086 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.726 1.647 3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.199 -0.066 3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.116 1.050 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.904 3.373 2.657 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.452 3.045 3.473 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.367 3.052 1.696 1.00 0.00 H new ATOM 158 N ARG A 19 8.206 -1.666 1.282 1.00 0.00 N ATOM 159 CA ARG A 19 9.590 -2.223 1.129 1.00 0.00 C ATOM 160 C ARG A 19 10.324 -1.912 -0.221 1.00 0.00 C ATOM 161 O ARG A 19 11.521 -1.613 -0.162 1.00 0.00 O ATOM 162 CB ARG A 19 9.672 -3.709 1.544 1.00 0.00 C ATOM 163 CG ARG A 19 8.956 -4.819 0.720 1.00 0.00 C ATOM 164 CD ARG A 19 9.164 -6.221 1.303 1.00 0.00 C ATOM 165 NE ARG A 19 8.449 -7.235 0.482 1.00 0.00 N ATOM 166 CZ ARG A 19 9.003 -8.083 -0.425 1.00 0.00 C ATOM 167 NH1 ARG A 19 10.303 -8.159 -0.744 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.184 -8.910 -1.049 1.00 0.00 N ATOM 0 H ARG A 19 7.489 -2.385 1.381 1.00 0.00 H new ATOM 0 HA ARG A 19 10.177 -1.650 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.729 -3.971 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.293 -3.776 2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.888 -4.603 0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.325 -4.799 -0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.228 -6.454 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.800 -6.253 2.330 1.00 0.00 H new ATOM 0 HE ARG A 19 7.440 -7.301 0.613 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.977 -7.543 -0.289 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.618 -8.833 -1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.186 -8.892 -0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.550 -9.566 -1.739 1.00 0.00 H new ATOM 169 N LEU A 20 9.619 -1.959 -1.382 1.00 0.00 N ATOM 170 CA LEU A 20 10.145 -1.470 -2.697 1.00 0.00 C ATOM 171 C LEU A 20 10.376 0.075 -2.796 1.00 0.00 C ATOM 172 O LEU A 20 11.478 0.473 -3.187 1.00 0.00 O ATOM 173 CB LEU A 20 9.256 -2.012 -3.886 1.00 0.00 C ATOM 174 CG LEU A 20 9.531 -3.462 -4.420 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.266 -4.073 -5.071 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.723 -3.538 -5.417 1.00 0.00 C ATOM 0 H LEU A 20 8.672 -2.335 -1.439 1.00 0.00 H new ATOM 0 HA LEU A 20 11.149 -1.886 -2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.214 -1.966 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.365 -1.323 -4.724 1.00 0.00 H new ATOM 0 HG LEU A 20 9.806 -4.047 -3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.491 -5.077 -5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.465 -4.122 -4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.951 -3.450 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.857 -4.568 -5.746 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.516 -2.905 -6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.632 -3.193 -4.924 1.00 0.00 H new ATOM 177 N HIS A 21 9.344 0.899 -2.486 1.00 0.00 N ATOM 178 CA HIS A 21 9.315 2.356 -2.753 1.00 0.00 C ATOM 179 C HIS A 21 8.596 2.951 -1.517 1.00 0.00 C ATOM 180 O HIS A 21 7.384 2.755 -1.348 1.00 0.00 O ATOM 181 CB HIS A 21 8.564 2.642 -4.089 1.00 0.00 C ATOM 182 CG HIS A 21 9.392 2.413 -5.347 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.308 3.318 -5.855 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.311 1.282 -6.176 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.716 2.638 -6.973 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.177 1.409 -7.249 1.00 0.00 N ATOM 0 H HIS A 21 8.494 0.561 -2.035 1.00 0.00 H new ATOM 0 HA HIS A 21 10.302 2.799 -2.882 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.677 2.010 -4.134 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.218 3.676 -4.081 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.665 0.434 -6.001 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.457 3.068 -7.631 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.361 0.771 -8.023 1.00 0.00 H new ATOM 187 N ALA A 22 9.378 3.619 -0.645 1.00 0.00 N ATOM 188 CA ALA A 22 8.876 4.215 0.626 1.00 0.00 C ATOM 189 C ALA A 22 8.117 5.570 0.505 1.00 0.00 C ATOM 190 O ALA A 22 7.077 5.691 1.162 1.00 0.00 O ATOM 191 CB ALA A 22 10.041 4.261 1.626 1.00 0.00 C ATOM 0 H ALA A 22 10.376 3.765 -0.795 1.00 0.00 H new ATOM 0 HA ALA A 22 8.083 3.562 0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.697 4.694 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.407 3.250 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.847 4.872 1.218 1.00 0.00 H new ATOM 192 N GLY A 23 8.611 6.550 -0.291 1.00 0.00 N ATOM 193 CA GLY A 23 7.968 7.871 -0.472 1.00 0.00 C ATOM 194 C GLY A 23 8.482 8.880 0.559 1.00 0.00 C ATOM 195 O GLY A 23 7.896 9.047 1.628 1.00 0.00 O ATOM 0 H GLY A 23 9.472 6.443 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.167 8.241 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.887 7.769 -0.378 1.00 0.00 H new HETATM 196 N NH2 A 24 9.575 9.569 0.269 1.00 0.00 N TER 197 NH2 A 24