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 180:sc= -0.247 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 53:sc= 0.187 USER MOD Single : A 7 THR OG1 : rot -65:sc= 1.1 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= -0.0228 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.766 -3.004 1.643 1.00 0.00 C HETATM 2 O ACE A 0 -10.872 -3.476 1.385 1.00 0.00 O HETATM 3 CH3 ACE A 0 -8.681 -4.012 2.118 1.00 0.00 C HETATM 0 H1 ACE A 0 -7.838 -3.991 1.428 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.340 -3.736 3.116 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.104 -5.016 2.144 1.00 0.00 H new ATOM 4 N TYR A 1 -9.615 -1.661 1.429 1.00 0.00 N ATOM 5 CA TYR A 1 -8.441 -0.798 1.799 1.00 0.00 C ATOM 6 C TYR A 1 -8.816 0.707 1.699 1.00 0.00 C ATOM 7 O TYR A 1 -9.556 1.100 0.790 1.00 0.00 O ATOM 8 CB TYR A 1 -7.144 -1.043 0.916 1.00 0.00 C ATOM 9 CG TYR A 1 -5.798 -1.247 1.653 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.275 -0.296 2.529 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.070 -2.408 1.427 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.196 -0.608 3.329 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.972 -2.704 2.209 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.568 -1.829 3.194 1.00 0.00 C ATOM 15 OH TYR A 1 -2.562 -2.189 4.049 1.00 0.00 O ATOM 0 H TYR A 1 -10.347 -1.120 0.969 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.198 -1.082 2.823 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.322 -1.921 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.032 -0.193 0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.717 0.688 2.581 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.364 -3.082 0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.843 0.103 4.061 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.428 -3.623 2.049 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.233 -3.081 3.810 1.00 0.00 H new ATOM 16 N THR A 2 -8.220 1.552 2.575 1.00 0.00 N ATOM 17 CA THR A 2 -8.183 3.013 2.420 1.00 0.00 C ATOM 18 C THR A 2 -6.868 3.469 3.113 1.00 0.00 C ATOM 19 O THR A 2 -6.660 3.222 4.309 1.00 0.00 O ATOM 20 CB THR A 2 -9.388 3.746 3.094 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.918 3.022 4.201 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.525 4.069 2.132 1.00 0.00 C ATOM 0 H THR A 2 -7.747 1.226 3.418 1.00 0.00 H new ATOM 0 HA THR A 2 -8.237 3.263 1.360 1.00 0.00 H new ATOM 0 HB THR A 2 -8.962 4.686 3.445 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.667 3.521 4.590 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.325 4.577 2.671 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.156 4.716 1.337 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.909 3.145 1.699 1.00 0.00 H new ATOM 23 N VAL A 3 -6.050 4.202 2.340 1.00 0.00 N ATOM 24 CA VAL A 3 -4.880 4.977 2.873 1.00 0.00 C ATOM 25 C VAL A 3 -4.905 6.267 1.936 1.00 0.00 C ATOM 26 O VAL A 3 -4.556 6.059 0.766 1.00 0.00 O ATOM 27 CB VAL A 3 -3.457 4.290 2.961 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.361 5.141 3.680 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.410 2.857 3.567 1.00 0.00 C ATOM 0 H VAL A 3 -6.167 4.284 1.330 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.005 5.147 3.942 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.232 4.212 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.421 4.589 3.692 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.223 6.082 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.674 5.347 4.704 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.381 2.498 3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.791 2.881 4.588 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.025 2.187 2.966 1.00 0.00 H new ATOM 30 N PRO A 4 -5.303 7.551 2.302 1.00 0.00 N ATOM 31 CA PRO A 4 -5.348 8.715 1.361 1.00 0.00 C ATOM 32 C PRO A 4 -6.374 8.497 0.214 1.00 0.00 C ATOM 33 O PRO A 4 -7.517 8.121 0.500 1.00 0.00 O ATOM 34 CB PRO A 4 -5.685 9.917 2.263 1.00 0.00 C ATOM 35 CG PRO A 4 -6.301 9.327 3.529 1.00 0.00 C ATOM 36 CD PRO A 4 -5.565 8.005 3.685 1.00 0.00 C ATOM 0 HA PRO A 4 -4.407 8.867 0.833 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.790 10.494 2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.381 10.594 1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.151 9.977 4.391 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.376 9.180 3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.637 8.133 4.242 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.167 7.279 4.232 1.00 0.00 H new ATOM 37 N SER A 5 -5.931 8.708 -1.041 1.00 0.00 N ATOM 38 CA SER A 5 -6.690 8.270 -2.248 1.00 0.00 C ATOM 39 C SER A 5 -6.054 6.960 -2.826 1.00 0.00 C ATOM 40 O SER A 5 -5.498 6.936 -3.933 1.00 0.00 O ATOM 41 CB SER A 5 -6.774 9.462 -3.221 1.00 0.00 C ATOM 42 OG SER A 5 -5.477 9.817 -3.682 1.00 0.00 O ATOM 0 H SER A 5 -5.052 9.179 -1.254 1.00 0.00 H new ATOM 0 HA SER A 5 -7.719 7.994 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.410 9.204 -4.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.236 10.314 -2.723 1.00 0.00 H new ATOM 0 HG SER A 5 -5.029 9.023 -4.043 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.630 0.823 -8.006 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.528 -0.165 -7.690 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.345 -0.003 -6.593 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.290 1.059 -5.844 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.450 2.048 -6.086 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.386 3.201 -5.273 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.152 3.358 -4.214 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.116 4.419 -3.446 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.226 5.448 -3.716 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.386 5.345 -4.794 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.451 4.224 -5.599 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.618 4.090 -6.697 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.679 2.971 -7.491 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.574 1.951 -7.209 1.00 0.00 C HETATM 57 CB PYA A 6 -3.967 4.438 -2.151 1.00 0.00 C HETATM 58 CA PYA A 6 -5.529 4.539 -2.319 1.00 0.00 C HETATM 59 N PYA A 6 -6.127 5.867 -2.018 1.00 0.00 N HETATM 60 C PYA A 6 -6.282 3.485 -1.504 1.00 0.00 C HETATM 61 O PYA A 6 -6.007 3.208 -0.333 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.594 -1.066 -8.299 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.637 5.280 -1.542 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.746 3.531 -1.588 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.653 4.361 -3.387 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.094 4.881 -6.934 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.673 6.140 -5.014 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.195 6.330 -3.077 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.059 -0.788 -6.345 1.00 0.00 H new HETATM 0 H10 PYA A 6 -0.016 2.884 -8.352 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.973 0.720 -8.870 1.00 0.00 H new ATOM 62 N THR A 7 -7.202 2.866 -2.255 1.00 0.00 N ATOM 63 CA THR A 7 -7.899 1.633 -1.888 1.00 0.00 C ATOM 64 C THR A 7 -7.117 0.598 -2.788 1.00 0.00 C ATOM 65 O THR A 7 -7.352 0.556 -4.003 1.00 0.00 O ATOM 66 CB THR A 7 -9.402 1.891 -2.218 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.916 2.832 -1.283 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.327 0.679 -2.200 1.00 0.00 C ATOM 0 H THR A 7 -7.489 3.225 -3.166 1.00 0.00 H new ATOM 0 HA THR A 7 -7.907 1.281 -0.857 1.00 0.00 H new ATOM 0 HB THR A 7 -9.397 2.241 -3.250 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.903 2.441 -0.384 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.342 0.992 -2.445 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.985 -0.051 -2.934 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.316 0.228 -1.208 1.00 0.00 H new ATOM 69 N PHE A 8 -6.173 -0.167 -2.196 1.00 0.00 N ATOM 70 CA PHE A 8 -5.175 -1.004 -2.923 1.00 0.00 C ATOM 71 C PHE A 8 -5.851 -2.357 -3.373 1.00 0.00 C ATOM 72 O PHE A 8 -6.603 -2.304 -4.350 1.00 0.00 O ATOM 73 CB PHE A 8 -3.863 -1.088 -2.070 1.00 0.00 C ATOM 74 CG PHE A 8 -3.068 0.183 -1.698 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.086 0.681 -2.543 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.238 0.766 -0.448 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.257 1.703 -2.123 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.408 1.786 -0.035 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.411 2.250 -0.868 1.00 0.00 C ATOM 0 H PHE A 8 -6.076 -0.226 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.847 -0.563 -3.864 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.122 -1.586 -1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.178 -1.747 -2.603 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.969 0.267 -3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.025 0.418 0.204 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.485 2.075 -2.781 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.539 2.223 0.944 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.753 3.040 -0.537 1.00 0.00 H new ATOM 80 N SER A 9 -5.620 -3.507 -2.686 1.00 0.00 N ATOM 81 CA SER A 9 -6.298 -4.799 -2.916 1.00 0.00 C ATOM 82 C SER A 9 -6.695 -5.252 -1.507 1.00 0.00 C ATOM 83 O SER A 9 -7.781 -4.828 -1.087 1.00 0.00 O ATOM 84 CB SER A 9 -5.471 -5.731 -3.838 1.00 0.00 C ATOM 85 OG SER A 9 -5.213 -5.105 -5.087 1.00 0.00 O ATOM 0 H SER A 9 -4.933 -3.556 -1.933 1.00 0.00 H new ATOM 0 HA SER A 9 -7.210 -4.771 -3.513 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.529 -5.987 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.011 -6.664 -3.998 1.00 0.00 H new ATOM 0 HG SER A 9 -4.689 -5.709 -5.653 1.00 0.00 H new ATOM 86 N ARG A 10 -5.902 -6.077 -0.761 1.00 0.00 N ATOM 87 CA ARG A 10 -6.377 -6.720 0.493 1.00 0.00 C ATOM 88 C ARG A 10 -5.251 -6.580 1.564 1.00 0.00 C ATOM 89 O ARG A 10 -5.082 -5.435 1.997 1.00 0.00 O ATOM 90 CB ARG A 10 -7.214 -8.010 0.163 1.00 0.00 C ATOM 91 CG ARG A 10 -6.455 -9.318 -0.110 1.00 0.00 C ATOM 92 CD ARG A 10 -7.291 -10.536 -0.552 1.00 0.00 C ATOM 93 NE ARG A 10 -8.001 -11.216 0.573 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.285 -11.004 0.961 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.149 -10.144 0.403 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.725 -11.713 1.985 1.00 0.00 N ATOM 0 H ARG A 10 -4.940 -6.308 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.176 -6.252 1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.894 -8.188 0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.829 -7.793 -0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.709 -9.122 -0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.913 -9.590 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.024 -10.213 -1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.637 -11.255 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.469 -11.907 1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.859 -9.573 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.096 -10.061 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.108 -12.382 2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.682 -11.591 2.316 1.00 0.00 H new ATOM 97 N SER A 11 -4.495 -7.621 1.984 1.00 0.00 N ATOM 98 CA SER A 11 -3.270 -7.468 2.833 1.00 0.00 C ATOM 99 C SER A 11 -2.058 -8.196 2.175 1.00 0.00 C ATOM 100 O SER A 11 -1.574 -9.250 2.608 1.00 0.00 O ATOM 101 CB SER A 11 -3.600 -7.930 4.265 1.00 0.00 C ATOM 102 OG SER A 11 -4.596 -7.095 4.838 1.00 0.00 O ATOM 0 H SER A 11 -4.708 -8.591 1.750 1.00 0.00 H new ATOM 0 HA SER A 11 -2.964 -6.424 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.947 -8.963 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.699 -7.906 4.878 1.00 0.00 H new ATOM 0 HG SER A 11 -4.797 -7.402 5.747 1.00 0.00 H new ATOM 103 N ASP A 12 -1.587 -7.556 1.083 1.00 0.00 N ATOM 104 CA ASP A 12 -0.349 -7.886 0.322 1.00 0.00 C ATOM 105 C ASP A 12 0.293 -6.601 -0.274 1.00 0.00 C ATOM 106 O ASP A 12 1.523 -6.520 -0.285 1.00 0.00 O ATOM 107 CB ASP A 12 -0.603 -8.977 -0.762 1.00 0.00 C ATOM 108 CG ASP A 12 0.654 -9.689 -1.267 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.460 -9.054 -1.981 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.836 -10.885 -0.951 1.00 0.00 O ATOM 0 H ASP A 12 -2.079 -6.756 0.684 1.00 0.00 H new ATOM 0 HA ASP A 12 0.367 -8.315 1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.286 -9.722 -0.354 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.107 -8.515 -1.611 1.00 0.00 H new ATOM 111 N GLU A 13 -0.530 -5.645 -0.755 1.00 0.00 N ATOM 112 CA GLU A 13 -0.105 -4.460 -1.535 1.00 0.00 C ATOM 113 C GLU A 13 0.616 -3.356 -0.707 1.00 0.00 C ATOM 114 O GLU A 13 1.654 -2.921 -1.199 1.00 0.00 O ATOM 115 CB GLU A 13 -1.320 -3.853 -2.285 1.00 0.00 C ATOM 116 CG GLU A 13 -2.089 -4.629 -3.372 1.00 0.00 C ATOM 117 CD GLU A 13 -1.348 -4.779 -4.699 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.366 -3.827 -5.508 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.747 -5.849 -4.935 1.00 0.00 O ATOM 0 H GLU A 13 -1.539 -5.676 -0.608 1.00 0.00 H new ATOM 0 HA GLU A 13 0.640 -4.828 -2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.049 -3.574 -1.525 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.972 -2.929 -2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.326 -5.622 -2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.037 -4.124 -3.557 1.00 0.00 H new ATOM 120 N LEU A 14 0.128 -2.892 0.481 1.00 0.00 N ATOM 121 CA LEU A 14 0.856 -1.902 1.339 1.00 0.00 C ATOM 122 C LEU A 14 2.227 -2.414 1.905 1.00 0.00 C ATOM 123 O LEU A 14 3.188 -1.639 1.873 1.00 0.00 O ATOM 124 CB LEU A 14 -0.129 -1.335 2.415 1.00 0.00 C ATOM 125 CG LEU A 14 0.260 -0.053 3.241 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.252 1.282 2.443 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.595 0.105 4.521 1.00 0.00 C ATOM 0 H LEU A 14 -0.768 -3.187 0.868 1.00 0.00 H new ATOM 0 HA LEU A 14 1.176 -1.073 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.072 -1.122 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.323 -2.135 3.130 1.00 0.00 H new ATOM 0 HG LEU A 14 1.299 -0.241 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.534 2.102 3.103 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.964 1.218 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.747 1.463 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.288 1.004 5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.647 0.187 4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.453 -0.765 5.163 1.00 0.00 H new ATOM 128 N ALA A 15 2.299 -3.685 2.365 1.00 0.00 N ATOM 129 CA ALA A 15 3.571 -4.379 2.702 1.00 0.00 C ATOM 130 C ALA A 15 4.548 -4.703 1.529 1.00 0.00 C ATOM 131 O ALA A 15 5.758 -4.620 1.761 1.00 0.00 O ATOM 132 CB ALA A 15 3.166 -5.650 3.472 1.00 0.00 C ATOM 0 H ALA A 15 1.473 -4.264 2.515 1.00 0.00 H new ATOM 0 HA ALA A 15 4.174 -3.685 3.288 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.060 -6.208 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.618 -5.371 4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.532 -6.272 2.840 1.00 0.00 H new ATOM 133 N LYS A 16 4.051 -5.020 0.306 1.00 0.00 N ATOM 134 CA LYS A 16 4.858 -5.091 -0.953 1.00 0.00 C ATOM 135 C LYS A 16 5.333 -3.655 -1.419 1.00 0.00 C ATOM 136 O LYS A 16 6.542 -3.446 -1.550 1.00 0.00 O ATOM 137 CB LYS A 16 4.018 -5.975 -1.941 1.00 0.00 C ATOM 138 CG LYS A 16 4.504 -6.137 -3.400 1.00 0.00 C ATOM 139 CD LYS A 16 3.744 -7.200 -4.225 1.00 0.00 C ATOM 140 CE LYS A 16 4.191 -7.360 -5.694 1.00 0.00 C ATOM 141 NZ LYS A 16 5.421 -8.162 -5.862 1.00 0.00 N ATOM 0 H LYS A 16 3.066 -5.238 0.158 1.00 0.00 H new ATOM 0 HA LYS A 16 5.826 -5.581 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.942 -6.972 -1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.009 -5.564 -1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.417 -5.175 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.563 -6.396 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.850 -8.163 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.683 -6.951 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.385 -7.827 -6.260 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.352 -6.372 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.659 -8.226 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.204 -7.708 -5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.267 -9.118 -5.482 1.00 0.00 H new ATOM 142 N LEU A 17 4.387 -2.705 -1.596 1.00 0.00 N ATOM 143 CA LEU A 17 4.610 -1.300 -2.010 1.00 0.00 C ATOM 144 C LEU A 17 5.507 -0.434 -1.074 1.00 0.00 C ATOM 145 O LEU A 17 6.311 0.316 -1.639 1.00 0.00 O ATOM 146 CB LEU A 17 3.272 -0.577 -2.358 1.00 0.00 C ATOM 147 CG LEU A 17 2.399 -1.108 -3.570 1.00 0.00 C ATOM 148 CD1 LEU A 17 0.880 -0.858 -3.402 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.859 -0.639 -4.973 1.00 0.00 C ATOM 0 H LEU A 17 3.398 -2.907 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 17 5.207 -1.397 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.645 -0.600 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.506 0.469 -2.556 1.00 0.00 H new ATOM 0 HG LEU A 17 2.578 -2.182 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.349 -1.248 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.526 -1.362 -2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.695 0.213 -3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.197 -1.057 -5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.826 0.449 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.879 -0.979 -5.154 1.00 0.00 H new ATOM 150 N LEU A 18 5.418 -0.535 0.288 1.00 0.00 N ATOM 151 CA LEU A 18 6.408 0.117 1.213 1.00 0.00 C ATOM 152 C LEU A 18 7.860 -0.465 1.164 1.00 0.00 C ATOM 153 O LEU A 18 8.801 0.325 1.284 1.00 0.00 O ATOM 154 CB LEU A 18 5.866 0.189 2.680 1.00 0.00 C ATOM 155 CG LEU A 18 4.659 1.168 2.965 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.826 0.735 4.191 1.00 0.00 C ATOM 157 CD2 LEU A 18 5.027 2.671 3.076 1.00 0.00 C ATOM 0 H LEU A 18 4.682 -1.054 0.767 1.00 0.00 H new ATOM 0 HA LEU A 18 6.511 1.131 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.562 -0.815 2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.692 0.476 3.330 1.00 0.00 H new ATOM 0 HG LEU A 18 4.052 1.078 2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.009 1.441 4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.418 -0.261 4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.462 0.719 5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.126 3.253 3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.736 2.813 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.478 3.005 2.142 1.00 0.00 H new ATOM 158 N ARG A 19 8.028 -1.796 0.951 1.00 0.00 N ATOM 159 CA ARG A 19 9.344 -2.451 0.637 1.00 0.00 C ATOM 160 C ARG A 19 10.072 -1.923 -0.654 1.00 0.00 C ATOM 161 O ARG A 19 11.299 -1.792 -0.597 1.00 0.00 O ATOM 162 CB ARG A 19 9.200 -4.010 0.572 1.00 0.00 C ATOM 163 CG ARG A 19 8.880 -4.814 1.868 1.00 0.00 C ATOM 164 CD ARG A 19 10.023 -5.090 2.867 1.00 0.00 C ATOM 165 NE ARG A 19 10.961 -6.159 2.423 1.00 0.00 N ATOM 166 CZ ARG A 19 12.210 -6.386 2.904 1.00 0.00 C ATOM 167 NH1 ARG A 19 12.826 -5.685 3.869 1.00 0.00 N ATOM 168 NH2 ARG A 19 12.883 -7.389 2.372 1.00 0.00 N ATOM 0 H ARG A 19 7.253 -2.458 0.991 1.00 0.00 H new ATOM 0 HA ARG A 19 9.987 -2.166 1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.416 -4.234 -0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.131 -4.406 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.094 -4.280 2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.464 -5.776 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.584 -4.169 3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.593 -5.372 3.828 1.00 0.00 H new ATOM 0 HE ARG A 19 10.632 -6.782 1.685 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.350 -4.899 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.770 -5.938 4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.460 -7.952 1.634 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.826 -7.601 2.699 1.00 0.00 H new ATOM 169 N LEU A 20 9.340 -1.616 -1.759 1.00 0.00 N ATOM 170 CA LEU A 20 9.894 -0.979 -2.991 1.00 0.00 C ATOM 171 C LEU A 20 10.358 0.506 -2.849 1.00 0.00 C ATOM 172 O LEU A 20 11.482 0.800 -3.267 1.00 0.00 O ATOM 173 CB LEU A 20 8.892 -1.158 -4.199 1.00 0.00 C ATOM 174 CG LEU A 20 8.915 -2.512 -4.994 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.545 -2.799 -5.657 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.041 -2.581 -6.064 1.00 0.00 C ATOM 0 H LEU A 20 8.340 -1.804 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 20 10.821 -1.517 -3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.882 -1.015 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.081 -0.353 -4.909 1.00 0.00 H new ATOM 0 HG LEU A 20 9.128 -3.282 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.594 -3.743 -6.200 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.775 -2.862 -4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.301 -1.994 -6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.999 -3.543 -6.575 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.904 -1.779 -6.789 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.011 -2.470 -5.579 1.00 0.00 H new ATOM 177 N HIS A 21 9.495 1.410 -2.319 1.00 0.00 N ATOM 178 CA HIS A 21 9.683 2.887 -2.386 1.00 0.00 C ATOM 179 C HIS A 21 9.553 3.570 -0.998 1.00 0.00 C ATOM 180 O HIS A 21 10.544 4.145 -0.534 1.00 0.00 O ATOM 181 CB HIS A 21 8.794 3.461 -3.543 1.00 0.00 C ATOM 182 CG HIS A 21 9.336 3.252 -4.953 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.343 4.012 -5.525 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.869 2.291 -5.866 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.400 3.430 -6.765 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.558 2.390 -7.062 1.00 0.00 N ATOM 0 H HIS A 21 8.643 1.135 -1.830 1.00 0.00 H new ATOM 0 HA HIS A 21 10.711 3.132 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.807 3.003 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.660 4.530 -3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.084 1.577 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.103 3.788 -7.502 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.466 1.845 -7.919 1.00 0.00 H new ATOM 187 N ALA A 22 8.366 3.540 -0.335 1.00 0.00 N ATOM 188 CA ALA A 22 8.037 4.266 0.918 1.00 0.00 C ATOM 189 C ALA A 22 8.516 5.755 1.010 1.00 0.00 C ATOM 190 O ALA A 22 9.665 6.025 1.389 1.00 0.00 O ATOM 191 CB ALA A 22 8.407 3.449 2.173 1.00 0.00 C ATOM 0 H ALA A 22 7.580 2.985 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 22 6.952 4.362 0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.149 4.018 3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.856 2.508 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.477 3.243 2.170 1.00 0.00 H new ATOM 192 N GLY A 23 7.621 6.677 0.604 1.00 0.00 N ATOM 193 CA GLY A 23 7.889 8.132 0.600 1.00 0.00 C ATOM 194 C GLY A 23 8.469 8.584 -0.742 1.00 0.00 C ATOM 195 O GLY A 23 7.738 8.976 -1.650 1.00 0.00 O ATOM 0 H GLY A 23 6.689 6.435 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.966 8.675 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.585 8.378 1.402 1.00 0.00 H new HETATM 196 N NH2 A 24 9.783 8.537 -0.897 1.00 0.00 N TER 197 NH2 A 24