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= -0.397 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 58:sc= 0.0671 USER MOD Single : A 7 THR OG1 : rot -63:sc= 0.869 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 -9.136 -2.710 1.288 1.00 0.00 C HETATM 2 O ACE A 0 -8.772 -3.286 2.317 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.931 -3.429 0.221 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.891 -2.932 0.086 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.378 -3.412 -0.718 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.097 -4.462 0.525 1.00 0.00 H new ATOM 4 N TYR A 1 -8.835 -1.452 0.938 1.00 0.00 N ATOM 5 CA TYR A 1 -7.780 -0.629 1.590 1.00 0.00 C ATOM 6 C TYR A 1 -8.200 0.869 1.529 1.00 0.00 C ATOM 7 O TYR A 1 -9.017 1.264 0.686 1.00 0.00 O ATOM 8 CB TYR A 1 -6.393 -0.833 0.840 1.00 0.00 C ATOM 9 CG TYR A 1 -5.163 -0.996 1.742 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.613 0.081 2.430 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.584 -2.250 1.868 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.617 -0.141 3.360 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.574 -2.461 2.781 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.110 -1.413 3.548 1.00 0.00 C ATOM 15 OH TYR A 1 -2.146 -1.643 4.494 1.00 0.00 O ATOM 0 H TYR A 1 -9.318 -0.961 0.185 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.664 -0.937 2.629 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.472 -1.714 0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.228 0.021 0.183 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -4.963 1.084 2.238 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.926 -3.065 1.247 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.232 0.683 3.943 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.146 -3.446 2.896 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.905 -2.593 4.492 1.00 0.00 H new ATOM 16 N THR A 2 -7.587 1.726 2.380 1.00 0.00 N ATOM 17 CA THR A 2 -7.615 3.186 2.229 1.00 0.00 C ATOM 18 C THR A 2 -6.303 3.697 2.876 1.00 0.00 C ATOM 19 O THR A 2 -6.050 3.461 4.067 1.00 0.00 O ATOM 20 CB THR A 2 -8.827 3.868 2.945 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.274 3.131 4.079 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.015 4.120 2.025 1.00 0.00 C ATOM 0 H THR A 2 -7.058 1.413 3.194 1.00 0.00 H new ATOM 0 HA THR A 2 -7.713 3.433 1.172 1.00 0.00 H new ATOM 0 HB THR A 2 -8.437 4.833 3.270 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.030 3.596 4.494 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.818 4.595 2.589 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.710 4.774 1.208 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.368 3.172 1.619 1.00 0.00 H new ATOM 23 N VAL A 3 -5.544 4.473 2.083 1.00 0.00 N ATOM 24 CA VAL A 3 -4.401 5.298 2.607 1.00 0.00 C ATOM 25 C VAL A 3 -4.576 6.669 1.820 1.00 0.00 C ATOM 26 O VAL A 3 -4.278 6.607 0.619 1.00 0.00 O ATOM 27 CB VAL A 3 -2.917 4.739 2.550 1.00 0.00 C ATOM 28 CG1 VAL A 3 -1.889 5.554 3.401 1.00 0.00 C ATOM 29 CG2 VAL A 3 -2.710 3.234 2.875 1.00 0.00 C ATOM 0 H VAL A 3 -5.687 4.558 1.077 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.481 5.346 3.693 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.722 4.868 1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.901 5.105 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.856 6.583 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.193 5.543 4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.651 2.988 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.058 3.029 3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.275 2.628 2.167 1.00 0.00 H new ATOM 30 N PRO A 4 -5.051 7.875 2.332 1.00 0.00 N ATOM 31 CA PRO A 4 -5.248 9.113 1.513 1.00 0.00 C ATOM 32 C PRO A 4 -6.327 8.884 0.412 1.00 0.00 C ATOM 33 O PRO A 4 -7.505 8.681 0.731 1.00 0.00 O ATOM 34 CB PRO A 4 -5.603 10.201 2.545 1.00 0.00 C ATOM 35 CG PRO A 4 -6.096 9.452 3.780 1.00 0.00 C ATOM 36 CD PRO A 4 -5.267 8.175 3.765 1.00 0.00 C ATOM 0 HA PRO A 4 -4.367 9.411 0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.734 10.816 2.781 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.372 10.870 2.160 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.933 10.027 4.692 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.164 9.240 3.723 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.320 8.313 4.286 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.790 7.359 4.265 1.00 0.00 H new ATOM 37 N SER A 5 -5.859 8.841 -0.849 1.00 0.00 N ATOM 38 CA SER A 5 -6.653 8.343 -2.007 1.00 0.00 C ATOM 39 C SER A 5 -5.986 7.065 -2.629 1.00 0.00 C ATOM 40 O SER A 5 -5.656 7.019 -3.824 1.00 0.00 O ATOM 41 CB SER A 5 -6.851 9.530 -2.968 1.00 0.00 C ATOM 42 OG SER A 5 -5.605 9.937 -3.519 1.00 0.00 O ATOM 0 H SER A 5 -4.920 9.149 -1.103 1.00 0.00 H new ATOM 0 HA SER A 5 -7.644 7.995 -1.717 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.535 9.247 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.310 10.364 -2.436 1.00 0.00 H new ATOM 0 HG SER A 5 -5.189 9.180 -3.981 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.730 1.268 -8.089 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.888 0.546 -7.955 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.740 0.833 -6.912 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.477 1.766 -6.045 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.379 2.493 -6.105 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.079 3.492 -5.151 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.861 3.740 -4.122 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.615 4.666 -3.225 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.452 5.415 -3.308 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.567 5.182 -4.328 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.865 4.223 -5.277 1.00 0.00 C HETATM 54 C9 PYA A 6 0.005 3.967 -6.323 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.284 2.998 -7.254 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.451 2.257 -7.164 1.00 0.00 C HETATM 57 CB PYA A 6 -3.528 4.832 -1.968 1.00 0.00 C HETATM 58 CA PYA A 6 -5.093 4.751 -2.139 1.00 0.00 C HETATM 59 N PYA A 6 -5.801 6.013 -1.783 1.00 0.00 N HETATM 60 C PYA A 6 -5.743 3.542 -1.458 1.00 0.00 C HETATM 61 O PYA A 6 -5.335 3.043 -0.402 1.00 0.00 O HETATM 0 HC2 PYA A 6 -3.131 -0.245 -8.665 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.296 5.798 -1.519 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.237 4.068 -1.247 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.220 4.603 -3.211 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.928 4.540 -6.409 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.363 5.748 -4.390 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.242 6.185 -2.566 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.662 0.261 -6.810 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.412 2.811 -8.072 1.00 0.00 H new HETATM 0 H1 PYA A 6 -1.042 1.066 -8.910 1.00 0.00 H new ATOM 62 N THR A 7 -6.741 3.055 -2.212 1.00 0.00 N ATOM 63 CA THR A 7 -7.403 1.764 -2.011 1.00 0.00 C ATOM 64 C THR A 7 -6.621 0.759 -2.952 1.00 0.00 C ATOM 65 O THR A 7 -6.332 1.088 -4.113 1.00 0.00 O ATOM 66 CB THR A 7 -8.897 2.006 -2.380 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.467 2.955 -1.482 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.814 0.788 -2.347 1.00 0.00 C ATOM 0 H THR A 7 -7.120 3.571 -3.006 1.00 0.00 H new ATOM 0 HA THR A 7 -7.389 1.346 -1.004 1.00 0.00 H new ATOM 0 HB THR A 7 -8.848 2.342 -3.416 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.456 2.592 -0.572 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.826 1.087 -2.622 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.452 0.040 -3.053 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.821 0.365 -1.342 1.00 0.00 H new ATOM 69 N PHE A 8 -6.329 -0.456 -2.453 1.00 0.00 N ATOM 70 CA PHE A 8 -5.388 -1.421 -3.095 1.00 0.00 C ATOM 71 C PHE A 8 -6.171 -2.754 -3.370 1.00 0.00 C ATOM 72 O PHE A 8 -7.148 -2.696 -4.124 1.00 0.00 O ATOM 73 CB PHE A 8 -4.090 -1.480 -2.215 1.00 0.00 C ATOM 74 CG PHE A 8 -3.169 -0.249 -2.146 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.262 0.011 -3.164 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.177 0.568 -1.020 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.356 1.042 -3.038 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.259 1.589 -0.897 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.349 1.829 -1.905 1.00 0.00 C ATOM 0 H PHE A 8 -6.737 -0.808 -1.587 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.023 -1.131 -4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.396 -1.718 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.491 -2.318 -2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.266 -0.596 -4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.905 0.402 -0.240 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.648 1.235 -3.830 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.252 2.203 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.633 2.631 -1.808 1.00 0.00 H new ATOM 80 N SER A 9 -5.757 -3.912 -2.795 1.00 0.00 N ATOM 81 CA SER A 9 -6.454 -5.215 -2.870 1.00 0.00 C ATOM 82 C SER A 9 -6.890 -5.571 -1.449 1.00 0.00 C ATOM 83 O SER A 9 -8.086 -5.393 -1.190 1.00 0.00 O ATOM 84 CB SER A 9 -5.638 -6.241 -3.688 1.00 0.00 C ATOM 85 OG SER A 9 -5.415 -5.764 -5.009 1.00 0.00 O ATOM 0 H SER A 9 -4.898 -3.962 -2.248 1.00 0.00 H new ATOM 0 HA SER A 9 -7.375 -5.194 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.683 -6.429 -3.197 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.170 -7.192 -3.724 1.00 0.00 H new ATOM 0 HG SER A 9 -4.896 -6.425 -5.512 1.00 0.00 H new ATOM 86 N ARG A 10 -6.035 -6.082 -0.513 1.00 0.00 N ATOM 87 CA ARG A 10 -6.496 -6.476 0.855 1.00 0.00 C ATOM 88 C ARG A 10 -5.366 -6.334 1.930 1.00 0.00 C ATOM 89 O ARG A 10 -5.448 -5.408 2.746 1.00 0.00 O ATOM 90 CB ARG A 10 -7.448 -7.728 0.818 1.00 0.00 C ATOM 91 CG ARG A 10 -6.802 -9.112 0.705 1.00 0.00 C ATOM 92 CD ARG A 10 -7.788 -10.284 0.660 1.00 0.00 C ATOM 93 NE ARG A 10 -7.038 -11.567 0.573 1.00 0.00 N ATOM 94 CZ ARG A 10 -6.870 -12.341 -0.533 1.00 0.00 C ATOM 95 NH1 ARG A 10 -7.354 -12.083 -1.756 1.00 0.00 N ATOM 96 NH2 ARG A 10 -6.165 -13.447 -0.388 1.00 0.00 N ATOM 0 H ARG A 10 -5.039 -6.229 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.195 -5.749 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.055 -7.714 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.129 -7.606 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.189 -9.138 -0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.131 -9.254 1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.416 -10.278 1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.452 -10.181 -0.198 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.604 -11.901 1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.905 -11.240 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.172 -12.730 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.775 -13.687 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.010 -14.062 -1.187 1.00 0.00 H new ATOM 97 N SER A 11 -4.336 -7.213 1.924 1.00 0.00 N ATOM 98 CA SER A 11 -3.145 -7.155 2.832 1.00 0.00 C ATOM 99 C SER A 11 -1.776 -7.427 2.154 1.00 0.00 C ATOM 100 O SER A 11 -0.791 -6.839 2.614 1.00 0.00 O ATOM 101 CB SER A 11 -3.340 -8.105 4.026 1.00 0.00 C ATOM 102 OG SER A 11 -3.424 -9.449 3.573 1.00 0.00 O ATOM 0 H SER A 11 -4.300 -8.002 1.278 1.00 0.00 H new ATOM 0 HA SER A 11 -3.096 -6.118 3.164 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.509 -8.000 4.724 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.247 -7.839 4.568 1.00 0.00 H new ATOM 0 HG SER A 11 -3.546 -10.046 4.341 1.00 0.00 H new ATOM 103 N ASP A 12 -1.709 -8.259 1.087 1.00 0.00 N ATOM 104 CA ASP A 12 -0.498 -8.436 0.227 1.00 0.00 C ATOM 105 C ASP A 12 0.128 -7.185 -0.442 1.00 0.00 C ATOM 106 O ASP A 12 1.329 -7.244 -0.717 1.00 0.00 O ATOM 107 CB ASP A 12 -0.770 -9.512 -0.858 1.00 0.00 C ATOM 108 CG ASP A 12 -0.837 -10.953 -0.345 1.00 0.00 C ATOM 109 OD1 ASP A 12 -1.899 -11.360 0.174 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.173 -11.681 -0.460 1.00 0.00 O ATOM 0 H ASP A 12 -2.497 -8.834 0.791 1.00 0.00 H new ATOM 0 HA ASP A 12 0.259 -8.738 0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.712 -9.276 -1.353 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.013 -9.448 -1.614 1.00 0.00 H new ATOM 111 N GLU A 13 -0.649 -6.116 -0.708 1.00 0.00 N ATOM 112 CA GLU A 13 -0.209 -4.953 -1.527 1.00 0.00 C ATOM 113 C GLU A 13 0.668 -3.957 -0.705 1.00 0.00 C ATOM 114 O GLU A 13 1.843 -3.855 -1.063 1.00 0.00 O ATOM 115 CB GLU A 13 -1.403 -4.263 -2.239 1.00 0.00 C ATOM 116 CG GLU A 13 -2.238 -5.002 -3.304 1.00 0.00 C ATOM 117 CD GLU A 13 -1.550 -5.171 -4.656 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.430 -4.172 -5.399 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.128 -6.302 -4.980 1.00 0.00 O ATOM 0 H GLU A 13 -1.605 -6.028 -0.362 1.00 0.00 H new ATOM 0 HA GLU A 13 0.435 -5.339 -2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.095 -3.942 -1.460 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.013 -3.361 -2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.499 -5.988 -2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.172 -4.460 -3.453 1.00 0.00 H new ATOM 120 N LEU A 14 0.180 -3.262 0.369 1.00 0.00 N ATOM 121 CA LEU A 14 1.001 -2.267 1.140 1.00 0.00 C ATOM 122 C LEU A 14 2.336 -2.815 1.747 1.00 0.00 C ATOM 123 O LEU A 14 3.332 -2.087 1.706 1.00 0.00 O ATOM 124 CB LEU A 14 0.131 -1.490 2.191 1.00 0.00 C ATOM 125 CG LEU A 14 0.576 -0.023 2.583 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.179 1.064 1.544 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.085 0.398 3.989 1.00 0.00 C ATOM 0 H LEU A 14 -0.772 -3.370 0.720 1.00 0.00 H new ATOM 0 HA LEU A 14 1.343 -1.554 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.888 -1.439 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.100 -2.085 3.104 1.00 0.00 H new ATOM 0 HG LEU A 14 1.665 -0.079 2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.521 2.040 1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.642 0.836 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.905 1.079 1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.420 1.413 4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.004 0.362 4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.492 -0.284 4.736 1.00 0.00 H new ATOM 128 N ALA A 15 2.343 -4.073 2.247 1.00 0.00 N ATOM 129 CA ALA A 15 3.583 -4.824 2.587 1.00 0.00 C ATOM 130 C ALA A 15 4.526 -5.208 1.399 1.00 0.00 C ATOM 131 O ALA A 15 5.739 -5.263 1.623 1.00 0.00 O ATOM 132 CB ALA A 15 3.139 -6.075 3.360 1.00 0.00 C ATOM 0 H ALA A 15 1.489 -4.600 2.428 1.00 0.00 H new ATOM 0 HA ALA A 15 4.211 -4.152 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.015 -6.663 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.606 -5.775 4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.480 -6.676 2.733 1.00 0.00 H new ATOM 133 N LYS A 16 3.987 -5.419 0.168 1.00 0.00 N ATOM 134 CA LYS A 16 4.767 -5.524 -1.105 1.00 0.00 C ATOM 135 C LYS A 16 5.380 -4.123 -1.512 1.00 0.00 C ATOM 136 O LYS A 16 6.609 -4.031 -1.603 1.00 0.00 O ATOM 137 CB LYS A 16 3.838 -6.272 -2.122 1.00 0.00 C ATOM 138 CG LYS A 16 4.340 -6.483 -3.569 1.00 0.00 C ATOM 139 CD LYS A 16 3.433 -7.379 -4.438 1.00 0.00 C ATOM 140 CE LYS A 16 3.944 -7.559 -5.876 1.00 0.00 C ATOM 141 NZ LYS A 16 3.030 -8.425 -6.637 1.00 0.00 N ATOM 0 H LYS A 16 2.982 -5.523 0.025 1.00 0.00 H new ATOM 0 HA LYS A 16 5.676 -6.122 -1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.612 -7.253 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.897 -5.724 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.438 -5.510 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.337 -6.923 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.345 -8.358 -3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.432 -6.948 -4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.027 -6.588 -6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.943 -7.995 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.387 -8.539 -7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.972 -9.356 -6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.084 -7.993 -6.664 1.00 0.00 H new ATOM 142 N LEU A 17 4.539 -3.074 -1.680 1.00 0.00 N ATOM 143 CA LEU A 17 4.930 -1.697 -2.044 1.00 0.00 C ATOM 144 C LEU A 17 5.829 -0.929 -1.023 1.00 0.00 C ATOM 145 O LEU A 17 6.680 -0.187 -1.524 1.00 0.00 O ATOM 146 CB LEU A 17 3.688 -0.859 -2.473 1.00 0.00 C ATOM 147 CG LEU A 17 2.882 -1.165 -3.799 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.982 -2.434 -3.756 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.007 0.044 -4.221 1.00 0.00 C ATOM 0 H LEU A 17 3.531 -3.171 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 17 5.594 -1.830 -2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.973 -0.915 -1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.017 0.178 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 17 3.664 -1.360 -4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.474 -2.553 -4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.599 -3.311 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.242 -2.328 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.467 -0.200 -5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.294 0.272 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.644 0.911 -4.396 1.00 0.00 H new ATOM 150 N LEU A 18 5.679 -1.062 0.327 1.00 0.00 N ATOM 151 CA LEU A 18 6.520 -0.311 1.324 1.00 0.00 C ATOM 152 C LEU A 18 8.067 -0.532 1.264 1.00 0.00 C ATOM 153 O LEU A 18 8.788 0.450 1.466 1.00 0.00 O ATOM 154 CB LEU A 18 5.978 -0.485 2.786 1.00 0.00 C ATOM 155 CG LEU A 18 4.645 0.272 3.167 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.890 -0.418 4.326 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.810 1.787 3.468 1.00 0.00 C ATOM 0 H LEU A 18 4.988 -1.678 0.754 1.00 0.00 H new ATOM 0 HA LEU A 18 6.403 0.725 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.822 -1.549 2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.758 -0.159 3.474 1.00 0.00 H new ATOM 0 HG LEU A 18 4.047 0.208 2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.981 0.140 4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.629 -1.436 4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.527 -0.445 5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.840 2.216 3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.493 1.919 4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.213 2.291 2.589 1.00 0.00 H new ATOM 158 N ARG A 19 8.550 -1.764 0.962 1.00 0.00 N ATOM 159 CA ARG A 19 9.993 -2.042 0.644 1.00 0.00 C ATOM 160 C ARG A 19 10.526 -1.356 -0.664 1.00 0.00 C ATOM 161 O ARG A 19 11.662 -0.874 -0.619 1.00 0.00 O ATOM 162 CB ARG A 19 10.297 -3.570 0.645 1.00 0.00 C ATOM 163 CG ARG A 19 10.418 -4.236 2.045 1.00 0.00 C ATOM 164 CD ARG A 19 10.669 -5.748 2.063 1.00 0.00 C ATOM 165 NE ARG A 19 12.083 -6.132 1.788 1.00 0.00 N ATOM 166 CZ ARG A 19 12.620 -7.372 1.924 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.974 -8.474 2.329 1.00 0.00 N ATOM 168 NH2 ARG A 19 13.900 -7.504 1.628 1.00 0.00 N ATOM 0 H ARG A 19 7.961 -2.596 0.929 1.00 0.00 H new ATOM 0 HA ARG A 19 10.549 -1.573 1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.509 -4.078 0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.228 -3.736 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.229 -3.749 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.501 -4.036 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.379 -6.142 3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.024 -6.222 1.323 1.00 0.00 H new ATOM 0 HE ARG A 19 12.707 -5.392 1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.984 -8.426 2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.473 -9.361 2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.437 -6.696 1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.352 -8.414 1.713 1.00 0.00 H new ATOM 169 N LEU A 20 9.734 -1.287 -1.769 1.00 0.00 N ATOM 170 CA LEU A 20 10.055 -0.468 -2.980 1.00 0.00 C ATOM 171 C LEU A 20 9.980 1.083 -2.778 1.00 0.00 C ATOM 172 O LEU A 20 10.950 1.762 -3.127 1.00 0.00 O ATOM 173 CB LEU A 20 9.195 -0.944 -4.216 1.00 0.00 C ATOM 174 CG LEU A 20 9.694 -2.187 -5.035 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.518 -2.904 -5.743 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.797 -1.839 -6.075 1.00 0.00 C ATOM 0 H LEU A 20 8.854 -1.796 -1.849 1.00 0.00 H new ATOM 0 HA LEU A 20 11.110 -0.653 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.190 -1.164 -3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.110 -0.104 -4.905 1.00 0.00 H new ATOM 0 HG LEU A 20 10.141 -2.858 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.897 -3.760 -6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.799 -3.246 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.029 -2.211 -6.428 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.096 -2.743 -6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.408 -1.112 -6.788 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.661 -1.417 -5.562 1.00 0.00 H new ATOM 177 N HIS A 21 8.838 1.611 -2.268 1.00 0.00 N ATOM 178 CA HIS A 21 8.505 3.057 -2.250 1.00 0.00 C ATOM 179 C HIS A 21 7.760 3.311 -0.915 1.00 0.00 C ATOM 180 O HIS A 21 6.703 2.711 -0.670 1.00 0.00 O ATOM 181 CB HIS A 21 7.606 3.412 -3.473 1.00 0.00 C ATOM 182 CG HIS A 21 8.348 3.538 -4.799 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.068 4.655 -5.192 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.360 2.567 -5.814 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.467 4.251 -6.439 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.096 3.015 -6.898 1.00 0.00 N ATOM 0 H HIS A 21 8.110 1.032 -1.850 1.00 0.00 H new ATOM 0 HA HIS A 21 9.396 3.681 -2.319 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.837 2.646 -3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.094 4.352 -3.269 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.866 1.608 -5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.069 4.902 -7.055 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.303 2.556 -7.785 1.00 0.00 H new ATOM 187 N ALA A 22 8.331 4.193 -0.068 1.00 0.00 N ATOM 188 CA ALA A 22 7.768 4.567 1.264 1.00 0.00 C ATOM 189 C ALA A 22 7.485 6.084 1.482 1.00 0.00 C ATOM 190 O ALA A 22 6.416 6.383 2.027 1.00 0.00 O ATOM 191 CB ALA A 22 8.666 3.966 2.357 1.00 0.00 C ATOM 0 H ALA A 22 9.204 4.675 -0.283 1.00 0.00 H new ATOM 0 HA ALA A 22 6.766 4.140 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.270 4.229 3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.689 2.881 2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.677 4.361 2.256 1.00 0.00 H new ATOM 192 N GLY A 23 8.398 7.006 1.086 1.00 0.00 N ATOM 193 CA GLY A 23 8.220 8.465 1.256 1.00 0.00 C ATOM 194 C GLY A 23 7.547 9.083 0.029 1.00 0.00 C ATOM 195 O GLY A 23 8.213 9.531 -0.903 1.00 0.00 O ATOM 0 H GLY A 23 9.280 6.755 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.617 8.660 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.189 8.936 1.419 1.00 0.00 H new HETATM 196 N NH2 A 24 6.224 9.121 0.000 1.00 0.00 N TER 197 NH2 A 24