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= -0.264 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 -63:sc= 0.474 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 -9.168 -2.952 1.031 1.00 0.00 C HETATM 2 O ACE A 0 -8.818 -3.511 2.075 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.829 -3.723 -0.091 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.820 -3.311 -0.281 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.223 -3.643 -0.994 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.920 -4.772 0.192 1.00 0.00 H new ATOM 4 N TYR A 1 -8.958 -1.666 0.714 1.00 0.00 N ATOM 5 CA TYR A 1 -8.026 -0.765 1.441 1.00 0.00 C ATOM 6 C TYR A 1 -8.544 0.696 1.307 1.00 0.00 C ATOM 7 O TYR A 1 -9.231 1.038 0.335 1.00 0.00 O ATOM 8 CB TYR A 1 -6.567 -0.860 0.826 1.00 0.00 C ATOM 9 CG TYR A 1 -5.417 -0.948 1.838 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.980 0.163 2.555 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.806 -2.176 2.050 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.068 -0.005 3.580 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.897 -2.337 3.073 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.561 -1.259 3.864 1.00 0.00 C ATOM 15 OH TYR A 1 -2.709 -1.437 4.922 1.00 0.00 O ATOM 0 H TYR A 1 -9.433 -1.208 -0.064 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.982 -1.062 2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.523 -1.736 0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.403 0.013 0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.351 1.148 2.312 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.045 -3.011 1.409 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.750 0.848 4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.450 -3.303 3.254 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.450 -2.380 4.978 1.00 0.00 H new ATOM 16 N THR A 2 -8.142 1.585 2.246 1.00 0.00 N ATOM 17 CA THR A 2 -8.270 3.041 2.103 1.00 0.00 C ATOM 18 C THR A 2 -7.118 3.642 2.940 1.00 0.00 C ATOM 19 O THR A 2 -7.014 3.382 4.148 1.00 0.00 O ATOM 20 CB THR A 2 -9.626 3.605 2.640 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.172 2.808 3.687 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.684 3.779 1.557 1.00 0.00 C ATOM 0 H THR A 2 -7.717 1.302 3.129 1.00 0.00 H new ATOM 0 HA THR A 2 -8.233 3.301 1.045 1.00 0.00 H new ATOM 0 HB THR A 2 -9.369 4.590 3.030 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.017 3.201 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.598 4.174 2.001 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.319 4.473 0.800 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.893 2.815 1.094 1.00 0.00 H new ATOM 23 N VAL A 3 -6.325 4.508 2.284 1.00 0.00 N ATOM 24 CA VAL A 3 -5.359 5.404 2.998 1.00 0.00 C ATOM 25 C VAL A 3 -5.672 6.796 2.295 1.00 0.00 C ATOM 26 O VAL A 3 -5.148 6.939 1.185 1.00 0.00 O ATOM 27 CB VAL A 3 -3.822 5.031 3.045 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.984 5.895 4.037 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.455 3.537 3.274 1.00 0.00 C ATOM 0 H VAL A 3 -6.323 4.616 1.270 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.517 5.354 4.075 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.551 5.265 2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.942 5.575 4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.049 6.945 3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.374 5.770 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.371 3.426 3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.862 3.205 4.229 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.875 2.932 2.470 1.00 0.00 H new ATOM 30 N PRO A 4 -6.516 7.792 2.772 1.00 0.00 N ATOM 31 CA PRO A 4 -6.891 9.012 1.994 1.00 0.00 C ATOM 32 C PRO A 4 -7.741 8.650 0.729 1.00 0.00 C ATOM 33 O PRO A 4 -8.952 8.411 0.806 1.00 0.00 O ATOM 34 CB PRO A 4 -7.599 9.908 3.029 1.00 0.00 C ATOM 35 CG PRO A 4 -8.096 8.967 4.123 1.00 0.00 C ATOM 36 CD PRO A 4 -7.032 7.877 4.152 1.00 0.00 C ATOM 0 HA PRO A 4 -6.042 9.539 1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.914 10.653 3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.427 10.451 2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.179 9.475 5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.081 8.563 3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.236 8.125 4.854 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.455 6.925 4.472 1.00 0.00 H new ATOM 37 N SER A 5 -7.014 8.544 -0.397 1.00 0.00 N ATOM 38 CA SER A 5 -7.514 7.976 -1.688 1.00 0.00 C ATOM 39 C SER A 5 -6.859 6.631 -2.164 1.00 0.00 C ATOM 40 O SER A 5 -7.338 6.067 -3.155 1.00 0.00 O ATOM 41 CB SER A 5 -7.323 9.059 -2.763 1.00 0.00 C ATOM 42 OG SER A 5 -5.942 9.336 -2.964 1.00 0.00 O ATOM 0 H SER A 5 -6.043 8.853 -0.450 1.00 0.00 H new ATOM 0 HA SER A 5 -8.557 7.706 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.772 8.730 -3.700 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.841 9.970 -2.463 1.00 0.00 H new ATOM 0 HG SER A 5 -5.844 10.026 -3.653 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.308 0.842 -7.164 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.475 0.136 -7.026 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.372 0.508 -6.049 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.146 1.511 -5.251 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.046 2.235 -5.325 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.798 3.328 -4.461 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.646 3.694 -3.522 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.453 4.723 -2.728 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.278 5.461 -2.830 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.342 5.128 -3.775 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.584 4.058 -4.613 1.00 0.00 C HETATM 54 C9 PYA A 6 0.336 3.705 -5.586 1.00 0.00 C HETATM 55 C10 PYA A 6 0.095 2.646 -6.426 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.071 1.907 -6.315 1.00 0.00 C HETATM 57 CB PYA A 6 -3.485 5.092 -1.602 1.00 0.00 C HETATM 58 CA PYA A 6 -5.029 4.917 -1.854 1.00 0.00 C HETATM 59 N PYA A 6 -5.795 6.136 -1.486 1.00 0.00 N HETATM 60 C PYA A 6 -5.661 3.655 -1.250 1.00 0.00 C HETATM 61 O PYA A 6 -5.299 3.122 -0.196 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.690 -0.708 -7.681 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.317 6.136 -1.339 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.232 4.498 -0.724 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.101 4.770 -2.932 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.261 4.273 -5.686 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.581 5.701 -3.863 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.102 6.302 -2.160 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.299 -0.055 -5.941 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.829 2.384 -7.188 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.581 0.569 -7.929 1.00 0.00 H new HETATM 0 H PYA A 6 -5.307 6.953 -1.119 1.00 0.00 H new ATOM 62 N THR A 7 -6.605 3.203 -2.089 1.00 0.00 N ATOM 63 CA THR A 7 -7.255 1.885 -2.048 1.00 0.00 C ATOM 64 C THR A 7 -6.313 0.933 -2.895 1.00 0.00 C ATOM 65 O THR A 7 -5.835 1.324 -3.970 1.00 0.00 O ATOM 66 CB THR A 7 -8.679 2.112 -2.645 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.412 2.999 -1.805 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.565 0.881 -2.837 1.00 0.00 C ATOM 0 H THR A 7 -6.954 3.778 -2.856 1.00 0.00 H new ATOM 0 HA THR A 7 -7.384 1.427 -1.067 1.00 0.00 H new ATOM 0 HB THR A 7 -8.465 2.498 -3.642 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.533 2.589 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.523 1.185 -3.258 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.075 0.182 -3.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.729 0.397 -1.874 1.00 0.00 H new ATOM 69 N PHE A 8 -6.091 -0.305 -2.414 1.00 0.00 N ATOM 70 CA PHE A 8 -5.034 -1.226 -2.923 1.00 0.00 C ATOM 71 C PHE A 8 -5.748 -2.548 -3.404 1.00 0.00 C ATOM 72 O PHE A 8 -6.677 -2.452 -4.216 1.00 0.00 O ATOM 73 CB PHE A 8 -3.933 -1.299 -1.801 1.00 0.00 C ATOM 74 CG PHE A 8 -3.056 -0.056 -1.573 1.00 0.00 C ATOM 75 CD1 PHE A 8 -1.871 0.116 -2.276 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.412 0.870 -0.603 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.039 1.178 -1.979 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.579 1.930 -0.318 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.384 2.075 -0.989 1.00 0.00 C ATOM 0 H PHE A 8 -6.641 -0.706 -1.654 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.487 -0.910 -3.811 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.429 -1.535 -0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.274 -2.136 -2.033 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.600 -0.581 -3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.345 0.760 -0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.115 1.307 -2.524 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.864 2.650 0.435 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.719 2.889 -0.740 1.00 0.00 H new ATOM 80 N SER A 9 -5.310 -3.743 -2.943 1.00 0.00 N ATOM 81 CA SER A 9 -6.005 -5.043 -3.113 1.00 0.00 C ATOM 82 C SER A 9 -6.503 -5.466 -1.736 1.00 0.00 C ATOM 83 O SER A 9 -7.722 -5.367 -1.549 1.00 0.00 O ATOM 84 CB SER A 9 -5.170 -6.059 -3.918 1.00 0.00 C ATOM 85 OG SER A 9 -4.849 -5.535 -5.199 1.00 0.00 O ATOM 0 H SER A 9 -4.435 -3.833 -2.426 1.00 0.00 H new ATOM 0 HA SER A 9 -6.885 -4.965 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.255 -6.297 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.726 -6.990 -4.028 1.00 0.00 H new ATOM 0 HG SER A 9 -4.318 -6.191 -5.697 1.00 0.00 H new ATOM 86 N ARG A 10 -5.676 -5.939 -0.753 1.00 0.00 N ATOM 87 CA ARG A 10 -6.188 -6.308 0.600 1.00 0.00 C ATOM 88 C ARG A 10 -5.127 -6.097 1.733 1.00 0.00 C ATOM 89 O ARG A 10 -5.290 -5.157 2.519 1.00 0.00 O ATOM 90 CB ARG A 10 -7.099 -7.588 0.551 1.00 0.00 C ATOM 91 CG ARG A 10 -6.406 -8.953 0.520 1.00 0.00 C ATOM 92 CD ARG A 10 -7.353 -10.157 0.472 1.00 0.00 C ATOM 93 NE ARG A 10 -6.563 -11.418 0.464 1.00 0.00 N ATOM 94 CZ ARG A 10 -6.320 -12.222 -0.606 1.00 0.00 C ATOM 95 NH1 ARG A 10 -6.751 -12.020 -1.859 1.00 0.00 N ATOM 96 NH2 ARG A 10 -5.592 -13.302 -0.390 1.00 0.00 N ATOM 0 H ARG A 10 -4.671 -6.071 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.923 -5.587 0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.757 -7.565 1.420 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.734 -7.514 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.749 -8.991 -0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.772 -9.043 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.021 -10.141 1.333 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.979 -10.104 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.161 -11.710 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.317 -11.200 -2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.513 -12.686 -2.594 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.240 -13.501 0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.381 -13.937 -1.160 1.00 0.00 H new ATOM 97 N SER A 11 -4.067 -6.933 1.803 1.00 0.00 N ATOM 98 CA SER A 11 -2.926 -6.801 2.767 1.00 0.00 C ATOM 99 C SER A 11 -1.522 -7.025 2.148 1.00 0.00 C ATOM 100 O SER A 11 -0.582 -6.381 2.627 1.00 0.00 O ATOM 101 CB SER A 11 -3.140 -7.727 3.979 1.00 0.00 C ATOM 102 OG SER A 11 -2.162 -7.477 4.980 1.00 0.00 O ATOM 0 H SER A 11 -3.969 -7.737 1.184 1.00 0.00 H new ATOM 0 HA SER A 11 -2.933 -5.759 3.086 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.137 -7.571 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.085 -8.768 3.662 1.00 0.00 H new ATOM 0 HG SER A 11 -2.315 -8.073 5.743 1.00 0.00 H new ATOM 103 N ASP A 12 -1.377 -7.880 1.108 1.00 0.00 N ATOM 104 CA ASP A 12 -0.131 -8.012 0.289 1.00 0.00 C ATOM 105 C ASP A 12 0.449 -6.722 -0.362 1.00 0.00 C ATOM 106 O ASP A 12 1.675 -6.637 -0.440 1.00 0.00 O ATOM 107 CB ASP A 12 -0.321 -9.124 -0.783 1.00 0.00 C ATOM 108 CG ASP A 12 -0.307 -10.558 -0.243 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.762 -11.019 0.211 1.00 0.00 O ATOM 110 OD2 ASP A 12 -1.365 -11.223 -0.274 1.00 0.00 O ATOM 0 H ASP A 12 -2.123 -8.506 0.805 1.00 0.00 H new ATOM 0 HA ASP A 12 0.631 -8.277 1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.268 -8.955 -1.295 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.467 -9.026 -1.529 1.00 0.00 H new ATOM 111 N GLU A 13 -0.397 -5.768 -0.796 1.00 0.00 N ATOM 112 CA GLU A 13 0.010 -4.595 -1.622 1.00 0.00 C ATOM 113 C GLU A 13 0.709 -3.476 -0.786 1.00 0.00 C ATOM 114 O GLU A 13 1.878 -3.220 -1.084 1.00 0.00 O ATOM 115 CB GLU A 13 -1.196 -4.055 -2.438 1.00 0.00 C ATOM 116 CG GLU A 13 -1.839 -4.882 -3.561 1.00 0.00 C ATOM 117 CD GLU A 13 -1.024 -4.970 -4.849 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.954 -3.964 -5.587 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.452 -6.047 -5.128 1.00 0.00 O ATOM 0 H GLU A 13 -1.395 -5.782 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 13 0.764 -4.943 -2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.985 -3.825 -1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.881 -3.110 -2.881 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.016 -5.892 -3.192 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.813 -4.453 -3.795 1.00 0.00 H new ATOM 120 N LEU A 14 0.066 -2.845 0.244 1.00 0.00 N ATOM 121 CA LEU A 14 0.698 -1.803 1.123 1.00 0.00 C ATOM 122 C LEU A 14 2.113 -2.172 1.690 1.00 0.00 C ATOM 123 O LEU A 14 3.007 -1.320 1.651 1.00 0.00 O ATOM 124 CB LEU A 14 -0.349 -1.369 2.221 1.00 0.00 C ATOM 125 CG LEU A 14 -0.190 -0.113 3.154 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.909 -0.229 4.232 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.211 1.252 2.431 1.00 0.00 C ATOM 0 H LEU A 14 -0.904 -3.043 0.490 1.00 0.00 H new ATOM 0 HA LEU A 14 0.938 -0.941 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.298 -1.240 1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.464 -2.226 2.885 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.121 -0.128 3.720 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.938 0.687 4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.691 -1.074 4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.875 -0.382 3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.095 2.053 3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.607 1.295 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.160 1.373 1.909 1.00 0.00 H new ATOM 128 N ALA A 15 2.288 -3.430 2.148 1.00 0.00 N ATOM 129 CA ALA A 15 3.604 -4.020 2.493 1.00 0.00 C ATOM 130 C ALA A 15 4.562 -4.387 1.322 1.00 0.00 C ATOM 131 O ALA A 15 5.773 -4.286 1.539 1.00 0.00 O ATOM 132 CB ALA A 15 3.273 -5.257 3.345 1.00 0.00 C ATOM 0 H ALA A 15 1.511 -4.075 2.291 1.00 0.00 H new ATOM 0 HA ALA A 15 4.185 -3.254 3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.197 -5.752 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.724 -4.949 4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.663 -5.947 2.763 1.00 0.00 H new ATOM 133 N LYS A 16 4.058 -4.761 0.115 1.00 0.00 N ATOM 134 CA LYS A 16 4.864 -4.897 -1.141 1.00 0.00 C ATOM 135 C LYS A 16 5.437 -3.512 -1.630 1.00 0.00 C ATOM 136 O LYS A 16 6.662 -3.405 -1.737 1.00 0.00 O ATOM 137 CB LYS A 16 3.998 -5.739 -2.136 1.00 0.00 C ATOM 138 CG LYS A 16 4.564 -6.042 -3.543 1.00 0.00 C ATOM 139 CD LYS A 16 3.697 -6.998 -4.389 1.00 0.00 C ATOM 140 CE LYS A 16 4.272 -7.274 -5.787 1.00 0.00 C ATOM 141 NZ LYS A 16 3.393 -8.192 -6.529 1.00 0.00 N ATOM 0 H LYS A 16 3.071 -4.980 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 16 5.794 -5.448 -1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.778 -6.693 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.048 -5.221 -2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.681 -5.103 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.559 -6.474 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.588 -7.943 -3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.698 -6.574 -4.493 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.378 -6.338 -6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.269 -7.706 -5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.794 -8.370 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.313 -9.091 -6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.450 -7.765 -6.628 1.00 0.00 H new ATOM 142 N LEU A 17 4.576 -2.488 -1.852 1.00 0.00 N ATOM 143 CA LEU A 17 4.953 -1.134 -2.312 1.00 0.00 C ATOM 144 C LEU A 17 5.851 -0.312 -1.329 1.00 0.00 C ATOM 145 O LEU A 17 6.802 0.287 -1.843 1.00 0.00 O ATOM 146 CB LEU A 17 3.729 -0.319 -2.833 1.00 0.00 C ATOM 147 CG LEU A 17 2.916 -0.780 -4.110 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.923 -1.951 -3.864 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.149 0.389 -4.784 1.00 0.00 C ATOM 0 H LEU A 17 3.571 -2.588 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 17 5.608 -1.320 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.017 -0.254 -2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.082 0.693 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 17 3.695 -1.147 -4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.413 -2.197 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.471 -2.824 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.189 -1.654 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.609 0.016 -5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.441 0.817 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.857 1.156 -5.098 1.00 0.00 H new ATOM 150 N LEU A 18 5.601 -0.281 0.010 1.00 0.00 N ATOM 151 CA LEU A 18 6.530 0.355 1.000 1.00 0.00 C ATOM 152 C LEU A 18 7.852 -0.431 1.278 1.00 0.00 C ATOM 153 O LEU A 18 8.863 0.244 1.504 1.00 0.00 O ATOM 154 CB LEU A 18 5.736 0.747 2.296 1.00 0.00 C ATOM 155 CG LEU A 18 4.767 1.998 2.228 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.376 1.721 1.604 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.593 2.718 3.588 1.00 0.00 C ATOM 0 H LEU A 18 4.766 -0.687 0.432 1.00 0.00 H new ATOM 0 HA LEU A 18 6.907 1.267 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.144 -0.117 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.461 0.930 3.089 1.00 0.00 H new ATOM 0 HG LEU A 18 5.293 2.663 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.788 2.639 1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.500 1.369 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.860 0.960 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.917 3.565 3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.178 2.023 4.317 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.562 3.074 3.938 1.00 0.00 H new ATOM 158 N ARG A 19 7.869 -1.788 1.232 1.00 0.00 N ATOM 159 CA ARG A 19 9.129 -2.607 1.228 1.00 0.00 C ATOM 160 C ARG A 19 9.981 -2.460 -0.085 1.00 0.00 C ATOM 161 O ARG A 19 11.207 -2.408 0.050 1.00 0.00 O ATOM 162 CB ARG A 19 8.868 -4.112 1.544 1.00 0.00 C ATOM 163 CG ARG A 19 8.476 -4.460 3.006 1.00 0.00 C ATOM 164 CD ARG A 19 8.219 -5.953 3.245 1.00 0.00 C ATOM 165 NE ARG A 19 7.847 -6.189 4.664 1.00 0.00 N ATOM 166 CZ ARG A 19 7.906 -7.375 5.324 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.313 -8.546 4.813 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.528 -7.374 6.589 1.00 0.00 N ATOM 0 H ARG A 19 7.019 -2.351 1.197 1.00 0.00 H new ATOM 0 HA ARG A 19 9.725 -2.187 2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.074 -4.465 0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.767 -4.674 1.290 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.271 -4.127 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.580 -3.900 3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.421 -6.302 2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.111 -6.528 2.995 1.00 0.00 H new ATOM 0 HE ARG A 19 7.515 -5.383 5.194 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.616 -8.600 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.319 -9.383 5.397 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.211 -6.509 7.026 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.553 -8.239 7.130 1.00 0.00 H new ATOM 169 N LEU A 20 9.366 -2.370 -1.299 1.00 0.00 N ATOM 170 CA LEU A 20 10.069 -2.001 -2.568 1.00 0.00 C ATOM 171 C LEU A 20 10.559 -0.517 -2.646 1.00 0.00 C ATOM 172 O LEU A 20 11.741 -0.309 -2.942 1.00 0.00 O ATOM 173 CB LEU A 20 9.201 -2.406 -3.823 1.00 0.00 C ATOM 174 CG LEU A 20 9.267 -3.891 -4.327 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.972 -4.290 -5.075 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.504 -4.185 -5.224 1.00 0.00 C ATOM 0 H LEU A 20 8.370 -2.551 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 20 10.991 -2.582 -2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.160 -2.179 -3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.493 -1.761 -4.651 1.00 0.00 H new ATOM 0 HG LEU A 20 9.369 -4.499 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.050 -5.324 -5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.119 -4.190 -4.404 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.834 -3.638 -5.937 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.487 -5.229 -5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.477 -3.542 -6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.417 -3.990 -4.661 1.00 0.00 H new ATOM 177 N HIS A 21 9.654 0.470 -2.424 1.00 0.00 N ATOM 178 CA HIS A 21 9.884 1.907 -2.692 1.00 0.00 C ATOM 179 C HIS A 21 9.188 2.629 -1.512 1.00 0.00 C ATOM 180 O HIS A 21 7.951 2.635 -1.428 1.00 0.00 O ATOM 181 CB HIS A 21 9.284 2.291 -4.079 1.00 0.00 C ATOM 182 CG HIS A 21 10.151 1.918 -5.273 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.233 2.660 -5.717 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.949 0.805 -6.106 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.604 1.910 -6.802 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.897 0.779 -7.114 1.00 0.00 N ATOM 0 H HIS A 21 8.726 0.282 -2.046 1.00 0.00 H new ATOM 0 HA HIS A 21 10.937 2.182 -2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.314 1.806 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.107 3.366 -4.098 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.165 0.073 -5.978 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.448 2.208 -7.407 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.031 0.110 -7.872 1.00 0.00 H new ATOM 187 N ALA A 22 10.006 3.173 -0.588 1.00 0.00 N ATOM 188 CA ALA A 22 9.520 3.859 0.642 1.00 0.00 C ATOM 189 C ALA A 22 8.998 5.315 0.466 1.00 0.00 C ATOM 190 O ALA A 22 7.949 5.610 1.050 1.00 0.00 O ATOM 191 CB ALA A 22 10.606 3.732 1.722 1.00 0.00 C ATOM 0 H ALA A 22 11.023 3.153 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 22 8.609 3.347 0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.272 4.228 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.792 2.678 1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.525 4.200 1.370 1.00 0.00 H new ATOM 192 N GLY A 23 9.696 6.194 -0.295 1.00 0.00 N ATOM 193 CA GLY A 23 9.286 7.598 -0.523 1.00 0.00 C ATOM 194 C GLY A 23 8.390 7.717 -1.759 1.00 0.00 C ATOM 195 O GLY A 23 7.165 7.664 -1.660 1.00 0.00 O ATOM 0 H GLY A 23 10.564 5.945 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.755 7.972 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.170 8.222 -0.650 1.00 0.00 H new HETATM 196 N NH2 A 24 8.970 7.879 -2.939 1.00 0.00 N TER 197 NH2 A 24